<?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:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" 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="gaussian.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">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-MILES</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">GMALLOCI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">NEW-compound opt6-31G**</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">46</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">46</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF(Conver=8)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt(Tight)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Int=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq=NoRaman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=XQC</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F" id="a1" x3="-1.6951" y3="-2.9042" z3="0.0812"/>
                  <atom elementType="O" id="a2" x3="-1.0003" y3="1.7712" z3="-0.1345"/>
                  <atom elementType="O" id="a3" x3="3.3310" y3="-2.4092" z3="-0.0440"/>
                  <atom elementType="O" id="a4" x3="5.6229" y3="-1.2858" z3="0.5635"/>
                  <atom elementType="O" id="a5" x3="5.9711" y3="0.6585" z3="-0.5893"/>
                  <atom elementType="N" id="a6" x3="-2.7212" y3="-0.3460" z3="0.0011"/>
                  <atom elementType="N" id="a7" x3="1.8461" y3="1.3819" z3="-0.0839"/>
                  <atom elementType="N" id="a8" x3="-5.5700" y3="-0.1483" z3="-0.0651"/>
                  <atom elementType="C" id="a9" x3="-3.5162" y3="-0.8102" z3="1.1421"/>
                  <atom elementType="C" id="a10" x3="-3.4259" y3="-0.2962" z3="-1.2861"/>
                  <atom elementType="C" id="a11" x3="1.2590" y3="2.7213" z3="0.0097"/>
                  <atom elementType="C" id="a12" x3="-1.3383" y3="-0.5598" z3="-0.0143"/>
                  <atom elementType="C" id="a13" x3="0.9383" y3="0.3039" z3="-0.0723"/>
                  <atom elementType="C" id="a14" x3="-0.4489" y3="0.5143" z3="-0.0823"/>
                  <atom elementType="C" id="a15" x3="-4.8482" y3="-0.0590" z3="1.2101"/>
                  <atom elementType="C" id="a16" x3="-4.7601" y3="0.4392" z3="-1.1395"/>
                  <atom elementType="C" id="a17" x3="-0.0973" y3="2.7283" z3="-0.6970"/>
                  <atom elementType="C" id="a18" x3="1.4126" y3="-1.0212" z3="-0.0426"/>
                  <atom elementType="C" id="a19" x3="-0.8500" y3="-1.8647" z3="0.0263"/>
                  <atom elementType="C" id="a20" x3="3.2036" y3="1.1325" z3="-0.0844"/>
                  <atom elementType="C" id="a21" x3="0.5242" y3="-2.1007" z3="0.0052"/>
                  <atom elementType="C" id="a22" x3="1.1460" y3="3.1440" z3="1.4768"/>
                  <atom elementType="C" id="a23" x3="2.8785" y3="-1.2713" z3="-0.0543"/>
                  <atom elementType="C" id="a24" x3="-6.8639" y3="0.5268" z3="0.0294"/>
                  <atom elementType="C" id="a25" x3="3.7706" y3="-0.0805" z3="-0.0765"/>
                  <atom elementType="C" id="a26" x3="5.2313" y3="-0.1651" z3="-0.0794"/>
                  <atom elementType="H" id="a27" x3="-5.74106" y3="-1.12078" z3="-0.27752"/>
                  <atom elementType="H" id="a28" x3="-3.74405" y3="-1.85649" z3="0.93847"/>
                  <atom elementType="H" id="a29" x3="-2.94563" y3="-0.5396" z3="2.03054"/>
                  <atom elementType="H" id="a30" x3="-2.79733" y3="0.30188" z3="-1.94588"/>
                  <atom elementType="H" id="a31" x3="-3.65307" y3="-1.33145" z3="-1.54058"/>
                  <atom elementType="H" id="a32" x3="1.93053" y3="3.41377" z3="-0.49787"/>
                  <atom elementType="H" id="a33" x3="-4.61558" y3="0.99749" z3="1.34362"/>
                  <atom elementType="H" id="a34" x3="-5.47254" y3="-0.57592" z3="1.93886"/>
                  <atom elementType="H" id="a35" x3="-5.32267" y3="0.27191" z3="-2.05799"/>
                  <atom elementType="H" id="a36" x3="-4.53395" y3="1.45533" z3="-0.81633"/>
                  <atom elementType="H" id="a37" x3="0.06646" y3="2.39355" z3="-1.72132"/>
                  <atom elementType="H" id="a38" x3="-0.55924" y3="3.69723" z3="-0.50755"/>
                  <atom elementType="H" id="a39" x3="3.89491" y3="1.97519" z3="-0.09175"/>
                  <atom elementType="H" id="a40" x3="0.90173" y3="-3.12302" z3="0.02595"/>
                  <atom elementType="H" id="a41" x3="1.09739" y3="2.2566" z3="2.10788"/>
                  <atom elementType="H" id="a42" x3="2.01743" y3="3.73817" z3="1.75187"/>
                  <atom elementType="H" id="a43" x3="0.24272" y3="3.73817" z3="1.61518"/>
                  <atom elementType="H" id="a44" x3="-7.12648" y3="0.6638" z3="1.07839"/>
                  <atom elementType="H" id="a45" x3="-6.8031" y3="1.49892" z3="-0.45988"/>
                  <atom elementType="H" id="a46" x3="-7.62647" y3="-0.07916" z3="-0.45988"/>
               </atomArray>
               <bondArray/>
               <formula concise="C18H20FN3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">341.2087031999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6951,-2.9042,.0812;-1.0003,1.7712,-.1345;3.331,-2.4092,-.044;5.6229,-1.2858,.5635;5.9711,.6585,-.5893;-2.7212,-.346,.0011;1.8461,1.3819,-.0839;-5.57,-.1483,-.0651;-3.5162,-.8102,1.1421;-3.4259,-.2962,-1.2861;1.259,2.7213,.0097;-1.3383,-.5598,-.0143;.9383,.3039,-.0723;-.4489,.5143,-.0823;-4.8482,-.059,1.2101;-4.7601,.4392,-1.1395;-.0973,2.7283,-.697;1.4126,-1.0212,-.0426;-.85,-1.8647,.0263;3.2036,1.1325,-.0844;.5242,-2.1007,.0052;1.146,3.144,1.4768;2.8785,-1.2713,-.0543;-6.8639,.5268,.0294;3.7706,-.0805,-.0765;5.2313,-.1651,-.0794;-5.7411,-1.1208,-.2775;-3.7441,-1.8565,.9385;-2.9456,-.5396,2.0305;-2.7973,.3019,-1.9459;-3.6531,-1.3315,-1.5406;1.9305,3.4138,-.4979;-4.6156,.9975,1.3436;-5.4725,-.5759,1.9389;-5.3227,.2719,-2.058;-4.5339,1.4553,-.8163;.0665,2.3935,-1.7213;-.5592,3.6972,-.5075;3.8949,1.9752,-.0917;.9017,-3.123,.026;1.0974,2.2566,2.1079;2.0174,3.7382,1.7519;.2427,3.7382,1.6152;-7.1265,.6638,1.0784;-6.8031,1.4989,-.4599;-7.6265,-.0792,-.4599;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=mol.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=52</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=8Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 24 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">19 14 17 23 26 26 9 10 12 11 13 20 15 16 24 27 15 28 29 16 30 31 17 22 32 14 19 14 18 33 34 35 36 37 38 21 23 21 25 39 40 41 42 43 25 44 45 46 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3408 1.3735 1.431 1.2246 1.3501 1.2189 1.4661 1.4683 1.3994 1.4654 1.4094 1.3802 1.468 1.4681 1.4625 1.01 1.5307 1.09 1.09 1.5305 1.09 1.09 1.5294 1.531 1.09 1.3962 1.3939 1.4031 1.4077 1.09 1.09 1.09 1.09 1.09 1.09 1.3989 1.4871 1.3945 1.339 1.09 1.09 1.09 1.09 1.09 1.4881 1.09 1.09 1.09 1.4632</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">14 9 9 10 11 11 13 15 15 15 16 16 24 6 6 6 15 15 28 6 6 6 16 16 30 7 7 7 17 17 22 6 6 14 7 7 14 2 2 12 8 8 8 9 9 33 8 8 8 10 10 35 2 2 2 11 11 37 13 13 21 1 1 12 7 7 25 18 18 19 11 11 11 41 41 42 3 3 18 8 8 8 44 44 45 20 20 23 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">17 10 12 12 13 20 20 16 24 27 24 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 22 32 22 32 32 14 19 19 14 18 18 12 13 13 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 21 23 23 12 21 21 25 39 39 19 40 40 41 42 43 42 43 43 18 25 25 44 45 46 45 46 46 23 26 26 5 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">111.9408 115.6424 119.7393 118.0218 116.1373 124.0021 119.69 109.8835 110.5359 108.9374 110.5256 108.9547 107.9514 110.5516 105.7767 105.777 107.3055 107.305 119.9996 110.5307 105.812 105.8119 107.2799 107.2801 120.0 109.2666 110.0682 107.7037 112.0915 109.1643 108.4397 120.8308 119.2679 119.8985 121.4708 120.2076 118.3207 116.7506 122.3027 120.9368 111.0637 105.6818 105.6816 107.1811 107.1812 119.9999 111.0215 105.6957 105.6958 107.1855 107.1856 119.9996 112.0185 104.9982 104.9982 107.4333 107.433 120.0001 120.873 119.3571 119.769 120.4101 119.376 120.2136 125.4625 118.9533 115.5842 119.72 120.2955 119.9844 109.4712 109.471 109.4711 109.4714 109.471 109.4718 121.3612 121.4783 117.1604 109.4713 109.4712 109.4712 109.4712 109.4711 109.4713 118.1096 118.3664 123.5221 125.738 109.6717 124.5902</array>
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                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="138">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">17 17 14 14 14 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 13 13 13 20 20 20 11 11 20 20 11 11 13 13 16 16 16 24 24 24 27 27 27 15 15 15 24 24 24 27 27 27 15 15 15 16 16 16 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 22 22 22 32 32 32 7 7 7 17 17 17 32 32 32 6 6 19 19 6 6 14 14 7 7 18 18 7 7 14 14 13 13 23 23 13 13 21 21 1 1 12 12 7 7 39 39 3 3 18 18 20 20 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">14 14 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 14 14 14 14 19 19 19 19 14 14 14 14 18 18 18 18 21 21 21 21 23 23 23 23 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">12 13 11 37 38 15 28 29 15 28 29 16 30 31 16 30 31 14 19 14 19 17 22 32 17 22 32 14 18 14 18 25 39 25 39 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 44 45 46 44 45 46 44 45 46 8 33 34 8 33 34 8 33 34 8 35 36 8 35 36 8 35 36 2 37 38 2 37 38 2 37 38 41 42 43 41 42 43 41 42 43 2 13 2 13 1 21 1 21 2 12 2 12 21 23 21 23 19 40 19 40 3 25 3 25 18 40 18 40 23 26 23 26 20 26 20 26 4 5 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">-157.9028 23.2322 -52.9718 63.3178 -169.261 -49.5872 66.2646 -165.4388 159.4362 -84.712 43.5847 49.6251 165.456 -66.206 -158.8782 -43.0473 85.2907 -119.9907 60.6169 89.7099 -89.6825 -33.1816 90.3122 -151.6465 151.5942 -84.912 33.1293 5.0796 -174.5636 -179.4775 0.8793 175.1654 -4.8348 0.1012 -179.899 -60.0285 55.8782 -175.9353 177.7201 -66.3732 61.8133 59.2639 175.1707 -56.6428 60.0534 175.9522 -55.8455 -177.6891 -61.7903 66.412 -59.2285 56.6702 -175.1274 -17.4856 102.5144 -137.4856 -139.3598 -19.3598 100.6403 101.5698 -138.4302 -18.4301 53.7786 -61.1987 168.7556 -61.1159 -176.0932 53.8612 168.6732 53.6959 -76.3498 -53.8098 -168.7842 61.1647 -168.7211 76.3045 -53.7465 61.1014 -53.873 176.076 58.5126 -56.2954 173.3204 -63.7752 -178.5832 51.0326 176.0622 61.2542 -69.1301 -24.8381 95.1619 -144.8376 96.9922 -143.0077 -23.0073 -142.4241 -22.4241 97.5763 -0.1008 178.7807 179.2878 -1.8307 -0.0827 179.6827 -179.4808 0.2846 1.5158 -177.3025 -178.8345 2.3472 178.283 -1.3556 -1.3713 178.9901 -0.1186 179.8814 179.5185 -0.4814 -179.1984 0.9113 1.1589 -178.7314 -179.555 0.445 0.6772 -179.3228 -0.5223 179.9547 179.478 -0.0451 -179.8849 -0.3884 0.0053 179.5018 150.0192 -30.0056 -29.4761 150.499</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 30 out of a maximum of 276</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="132">0.00171 0.00235 0.00319 0.00458 0.00693 0.00815 0.00892 0.00959 0.01029 0.01093 0.01336 0.01493 0.01699 0.01742 0.01829 0.02028 0.02080 0.02128 0.02146 0.02227 0.02364 0.02507 0.02539 0.02639 0.02972 0.04094 0.04170 0.04508 0.04587 0.04649 0.04726 0.04972 0.05030 0.05219 0.05385 0.05526 0.05586 0.05676 0.05996 0.06048 0.06200 0.06275 0.06301 0.06599 0.07405 0.08042 0.08170 0.08753 0.08815 0.08904 0.09552 0.10663 0.11445 0.12321 0.12786 0.13793 0.14166 0.15509 0.15945 0.15975 0.15995 0.16018 0.16140 0.16223 0.16309 0.16870 0.17395 0.17659 0.20717 0.20913 0.21285 0.23192 0.23496 0.23991 0.24683 0.24887 0.24989 0.25182 0.25546 0.25761 0.27969 0.28188 0.28971 0.29290 0.30224 0.30441 0.31192 0.32854 0.33113 0.34234 0.34538 0.34674 0.34753 0.34775 0.34797 0.34807 0.34811 0.34812 0.34813 0.34814 0.34815 0.34816 0.34820 0.34826 0.34828 0.34836 0.34852 0.34979 0.35066 0.35214 0.35777 0.36314 0.37253 0.38193 0.39075 0.40679 0.41800 0.42086 0.43660 0.44367 0.45691 0.46267 0.46416 0.48319 0.48706 0.52749 0.54964 0.56924 0.62745 0.68871 0.92096 0.93925</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.31498224e-11</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="278">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138</array>
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">14 9 9 10 11 11 13 15 15 15 16 16 24 6 6 6 15 15 28 6 6 6 16 16 30 7 7 7 17 17 22 6 6 14 7 7 14 2 2 12 8 8 8 9 9 33 8 8 8 10 10 35 2 2 2 11 11 37 13 13 21 1 1 12 7 7 25 18 18 19 11 11 11 41 41 42 3 3 18 8 8 8 44 44 45 20 20 23 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">17 10 12 12 13 20 20 16 24 27 24 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 22 32 22 32 32 14 19 19 14 18 18 12 13 13 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 21 23 23 12 21 21 25 39 39 19 40 40 41 42 43 42 43 43 18 25 25 44 45 46 45 46 46 23 26 26 5 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">113.9204 112.3441 120.1139 117.5933 119.0843 121.1052 119.5142 110.7877 111.9847 107.3243 111.9355 107.2486 107.2695 109.2924 112.8652 109.8724 109.6338 107.641 107.3917 109.926 109.7072 111.7024 107.4532 110.0912 107.8454 107.2595 111.6916 106.9917 112.9065 107.9244 109.8153 119.2278 124.1994 116.5681 120.0744 119.3601 120.5521 117.9482 121.0665 120.9817 110.4345 106.4639 107.2251 111.4042 111.3301 109.7843 110.5708 107.2898 106.4722 111.6117 110.8712 109.8356 110.8621 109.2525 105.902 110.5192 110.8722 109.3142 118.6401 121.7852 119.5746 117.9684 118.6246 123.4023 125.8297 116.2537 117.9159 119.8461 119.2097 120.9363 111.0487 110.5821 109.8421 108.5802 108.4169 108.2956 118.827 126.4036 114.7691 108.6479 108.4649 108.5886 110.3835 110.2829 110.4136 118.7254 115.5351 125.7341 126.879 118.0197 115.0986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="137">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">17 17 14 14 14 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 13 13 13 20 20 20 11 11 20 20 11 11 13 13 16 16 16 24 24 24 27 27 27 15 15 15 24 24 24 27 27 27 15 15 15 16 16 16 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 22 22 22 32 32 32 7 7 7 17 17 17 32 32 32 6 6 19 19 6 6 14 14 7 7 18 18 7 7 14 14 13 13 23 23 13 13 21 21 1 1 12 12 7 7 39 39 3 3 18 18 20 20 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">14 14 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 14 14 14 14 19 19 19 19 14 14 14 14 18 18 18 18 21 21 21 21 23 23 23 23 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">12 13 11 37 38 15 28 29 15 28 29 16 30 31 16 30 31 14 19 14 19 17 22 32 17 22 32 14 18 14 18 25 39 25 39 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 44 45 46 44 45 46 44 45 46 8 33 34 8 33 34 8 33 34 8 35 36 8 35 36 8 35 36 2 37 38 2 37 38 2 37 38 41 42 43 41 42 43 41 42 43 2 13 2 13 1 21 1 21 2 12 2 12 21 23 21 23 19 40 19 40 3 25 3 25 18 40 18 40 23 26 23 26 20 26 20 26 4 5 4</array>
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="137">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-1.6951" y3="-2.9042" z3="0.0812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.0003" y3="1.7712" z3="-0.1345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.3310" y3="-2.4092" z3="-0.0440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.6229" y3="-1.2858" z3="0.5635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.9711" y3="0.6585" z3="-0.5893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.7212" y3="-0.3460" z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.8461" y3="1.3819" z3="-0.0839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.5700" y3="-0.1483" z3="-0.0651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-3.5162" y3="-0.8102" z3="1.1421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-3.4259" y3="-0.2962" z3="-1.2861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.2590" y3="2.7213" z3="0.0097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.3383" y3="-0.5598" z3="-0.0143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="0.9383" y3="0.3039" z3="-0.0723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-0.4489" y3="0.5143" z3="-0.0823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-4.8482" y3="-0.0590" z3="1.2101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-4.7601" y3="0.4392" z3="-1.1395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-0.0973" y3="2.7283" z3="-0.6970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="1.4126" y3="-1.0212" z3="-0.0426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-0.8500" y3="-1.8647" z3="0.0263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.2036" y3="1.1325" z3="-0.0844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="0.5242" y3="-2.1007" z3="0.0052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="1.1460" y3="3.1440" z3="1.4768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="2.8785" y3="-1.2713" z3="-0.0543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.8639" y3="0.5268" z3="0.0294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="3.7706" y3="-0.0805" z3="-0.0765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="5.2313" y3="-0.1651" z3="-0.0794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-5.74106" y3="-1.12078" z3="-0.27752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.74405" y3="-1.85649" z3="0.93847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-2.94563" y3="-0.5396" z3="2.03054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-2.79733" y3="0.30188" z3="-1.94588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-3.65307" y3="-1.33145" z3="-1.54058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.93053" y3="3.41377" z3="-0.49787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-4.61558" y3="0.99749" z3="1.34362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-5.47254" y3="-0.57592" z3="1.93886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-5.32267" y3="0.27191" z3="-2.05799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-4.53395" y3="1.45533" z3="-0.81633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="0.06646" y3="2.39355" z3="-1.72132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-0.55924" y3="3.69723" z3="-0.50755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="3.89491" y3="1.97519" z3="-0.09175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l202.distmat">
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2.795284 1.399872 1.409606 0.000000 4.423931 4.485107 8.590839 10.724167 10.926918 2.463585 6.952967 1.495219 1.535081 2.907107 6.815510 3.754722 5.944638 4.623205 0.000000 4.741912 4.105475 8.643487 10.822066 10.664253 2.465500 6.728391 1.495297 2.909300 1.534634 6.521488 3.745523 5.800524 4.434737 2.448662 0.000000 5.911053 1.438925 6.233159 7.136815 6.263866 4.119655 2.430725 6.229360 5.288468 4.542618 1.530234 3.598366 2.721215 2.338374 5.853094 5.202023 0.000000 3.632514 3.703683 2.352030 4.424455 4.864446 4.225771 2.432139 7.084629 5.101823 5.079793 3.753966 2.815693 1.411709 2.434292 6.482971 6.466220 4.110179 0.000000 1.345415 3.645572 4.162200 6.704934 7.263884 2.448882 4.185725 5.084569 3.103152 3.325679 5.037047 1.402851 2.790645 2.409095 4.578484 4.729880 4.715329 2.406840 0.000000 6.312027 4.213813 3.596905 3.502183 2.773793 6.091476 1.367666 8.852894 7.089356 6.864513 2.493224 4.827414 2.385587 3.679334 8.216821 8.027337 3.684945 2.774697 4.997474 0.000000 2.358591 4.172597 2.776236 5.400723 6.134788 3.725685 3.708437 6.453392 4.413885 4.563601 4.880128 2.437352 2.434856 2.802345 5.899070 6.010202 4.931555 1.398429 1.386926 4.172951 0.000000 6.831489 3.019193 6.219339 6.366101 5.684162 5.424362 2.485267 7.633590 6.142297 6.361331 1.547171 4.718618 3.269737 3.463333 6.791848 6.987732 2.562805 4.468686 5.587645 3.284510 5.502028 0.000000 4.847679 4.953584 1.232058 2.993937 3.719517 5.714582 2.875378 8.571960 6.549759 6.531042 4.341309 4.304550 2.522793 3.807007 7.949056 7.934078 5.056771 1.489004 3.763468 2.445120 2.489261 5.034827 0.000000 6.295822 6.038638 10.652668 12.838749 12.814912 4.275299 8.772974 1.493463 3.827613 3.824089 8.439669 5.683600 7.856040 6.458507 2.467804 2.464066 7.192592 8.497828 6.563873 10.098997 7.925589 8.565372 9.986764 0.000000 6.131607 5.112790 2.419371 2.360028 2.372789 6.512224 2.431768 9.362430 7.434176 7.310038 3.773237 5.137563 2.856558 4.265979 8.717442 8.613873 4.821854 2.519061 4.925367 1.360275 3.805657 4.468934 1.489891 10.702344 0.000000 7.493941 6.530102 3.086354 1.307452 1.236851 8.009197 3.738148 10.860314 8.909401 8.789931 4.899498 6.630523 4.345320 5.752594 10.200904 10.098695 6.085790 3.949204 6.345693 2.424371 5.138121 5.487619 2.661594 12.197424 1.497885 0.000000 4.502046 5.572942 9.177642 11.618176 11.824372 3.141114 7.991311 1.020424 2.672460 2.669879 8.000390 4.468475 6.858074 5.559712 2.059779 2.057934 6.863350 7.211470 5.023174 9.220871 6.406813 8.298163 8.677330 2.048577 9.599035 11.089748 0.000000 2.491193 4.722913 7.157197 9.615564 10.151508 2.093463 6.556882 2.749293 1.097034 2.788432 6.880688 2.925662 5.288646 4.220680 2.146885 3.327404 6.139611 5.362837 3.088810 7.639777 4.419044 7.049392 6.764069 4.107802 7.815275 9.268342 2.500497 0.000000 3.289362 3.778610 6.853649 8.897035 9.342312 2.067291 5.596991 3.402688 1.089455 3.380083 5.736823 2.611102 4.524161 3.466437 2.124340 3.818252 5.194003 4.877814 3.196509 6.719631 4.319872 5.582840 6.255950 4.583986 7.071430 8.509636 3.683137 1.856934 0.000000 3.962108 2.965201 6.962781 9.092809 8.817409 2.068213 5.114296 3.401213 3.379611 1.089188 5.129945 2.586386 4.196882 3.022972 3.815858 2.123416 3.858407 4.838909 3.545361 6.322442 4.568226 5.973259 6.222778 4.579514 6.854031 8.301577 3.680084 3.778797 4.107980 0.000000 3.052135 4.333674 7.222022 9.730241 9.844120 2.092214 6.297510 2.748664 2.785596 1.097980 6.565220 2.909288 5.110859 3.994445 3.324468 2.148622 5.471218 5.337926 3.321170 7.417575 4.573758 7.250861 6.742193 4.105760 7.688148 9.144640 2.497806 2.633687 3.776331 1.858365 0.000000 7.294131 3.369891 6.040714 6.020022 4.708811 6.008024 2.078292 8.317456 7.102664 6.563293 1.092539 5.172962 3.293795 3.775091 7.809216 7.331325 2.141634 4.485390 5.972838 2.621750 5.707268 2.163946 4.821385 9.297847 3.971917 4.848510 8.924070 7.914268 6.815973 5.856790 7.404595 0.000000 5.069239 4.019690 8.760623 10.660015 10.694219 2.703078 6.626335 2.078072 2.145651 3.214578 6.277222 3.895390 5.794234 4.449327 1.090274 2.612825 5.297048 6.542848 4.952135 7.935117 6.183992 6.141654 7.991409 2.698486 8.586904 10.055185 2.923044 3.041145 2.390826 3.893970 3.912576 7.235904 0.000000 4.859472 5.475824 9.202594 11.377055 11.730451 3.383123 7.826174 2.089250 2.137932 3.863905 7.735067 4.583500 6.785703 5.528881 1.089724 3.372466 6.860306 7.210436 5.213083 9.048190 6.519917 7.588856 8.644255 2.667193 9.479035 10.944875 2.347471 2.394127 2.514694 4.837525 4.084494 8.755293 1.859332 0.000000 5.346954 4.944897 9.288004 11.535199 11.313789 3.387059 7.486479 2.089539 3.867348 2.140518 7.292490 4.572429 6.571895 5.261439 3.372880 1.090263 5.902793 7.186668 5.439939 8.755794 6.692201 7.885732 8.622700 2.660176 9.318402 10.784252 2.345606 4.089492 4.840989 2.516622 2.400431 8.023316 3.610351 4.160165 0.000000 5.330311 3.615726 8.806392 10.749895 10.439338 2.702092 6.402057 2.078278 3.214693 2.142883 5.974046 3.884268 5.652483 4.262364 2.611987 1.089849 4.612068 6.524441 5.081480 7.748010 6.281049 6.342801 7.974613 2.696891 8.485346 9.955015 2.921737 3.913010 3.894308 2.387624 3.040832 6.747327 2.301843 3.609996 1.859440 0.000000 5.904731 2.042363 6.093714 7.113708 6.129222 4.320074 2.636796 6.439026 5.655034 4.462060 2.147592 3.743361 2.848538 2.598902 6.276010 5.247416 1.093434 4.086298 4.733954 3.744896 4.884442 3.494765 4.970726 7.447186 4.773757 6.006548 6.982346 6.386202 5.727884 3.592863 5.292849 2.445999 5.840033 7.323665 5.788663 4.789631 0.000000 6.733071 2.023297 7.286324 8.038913 7.046006 4.626737 3.366873 6.334409 5.680328 4.970110 2.140482 4.374110 3.752938 3.228194 5.981661 5.325049 1.088586 5.156809 5.605659 4.553785 5.938261 2.719440 6.096771 7.101775 5.773675 6.966052 7.086645 6.623765 5.576390 4.315734 5.989506 2.508463 5.263398 6.981199 6.010513 4.550530 1.855651 0.000000 7.374217 4.819579 4.499297 3.727054 2.416195 6.966723 2.093791 9.648878 7.975246 7.702107 2.667613 5.772389 3.352271 4.529156 9.012397 8.776168 4.022734 3.862341 6.048785 1.088259 5.260372 3.336518 3.430263 10.826608 2.096644 2.544818 10.084141 8.594259 7.575783 7.094044 8.325011 2.383708 8.633744 9.862917 9.495266 8.399336 4.112817 4.718014 0.000000 2.609840 5.258192 2.460768 5.329034 6.383183 4.600337 4.584441 7.182758 5.131285 5.367086 5.852907 3.420273 3.418315 3.888124 6.650681 6.831233 5.986445 2.155509 2.152993 4.812420 1.085845 6.452610 2.686631 8.670610 4.157849 5.297197 7.011093 4.941267 5.049570 5.437760 5.195985 6.626033 7.044756 7.168132 7.453217 7.202673 5.888038 7.007518 5.890251 0.000000 6.218410 3.113145 5.687264 6.012092 5.730789 5.085555 2.526914 7.401518 5.632392 6.210706 2.179819 4.304398 2.977870 3.218652 6.415966 6.921131 3.114386 3.982362 5.023040 3.282632 4.907559 1.091074 4.581545 8.412671 4.228627 5.314526 7.995349 6.482719 4.947443 5.980309 7.017736 3.000488 5.866190 7.120817 7.884383 6.381087 4.021820 3.458612 3.572532 5.805046 0.000000 7.788824 4.074799 6.599248 6.243998 5.396063 6.506405 3.028114 8.714148 7.205146 7.436450 2.180170 5.745707 4.059569 4.468835 7.852475 8.062105 3.420394 5.139811 6.522926 3.421746 6.285054 1.091198 5.436628 9.615814 4.610949 5.365074 9.387049 8.101053 6.600123 7.010070 8.318128 2.316371 7.178045 8.622712 8.945820 7.391293 4.245791 3.482488 3.148119 7.167044 1.772665 0.000000 7.120987 2.949147 7.146880 7.450220 6.739677 5.332767 3.355480 7.205841 5.966948 6.208318 2.184382 4.903463 3.938009 3.750075 6.377219 6.600424 2.598644 5.222825 5.959673 4.309034 6.107740 1.092126 5.966872 7.986537 5.505438 6.566805 7.965647 6.963784 5.433236 5.862017 7.182805 2.753242 5.597388 7.170154 7.505691 5.833815 3.656212 2.347006 4.359218 7.112828 1.772481 1.772778 0.000000 6.669357 6.402380 11.009294 13.122787 13.178557 4.697153 9.110911 2.126085 3.967805 4.551992 8.741407 6.077324 8.216540 6.834306 2.461829 3.310568 7.597419 8.862032 6.945574 10.432434 8.295662 8.676257 10.341339 1.088913 11.044267 12.531305 2.665253 4.296085 4.524782 5.355626 4.871403 9.639228 2.600904 2.304564 3.691403 3.373549 7.986507 7.457153 11.145981 9.033302 8.456168 9.699922 8.047063 0.000000 6.856027 5.862386 10.917404 12.965161 12.751221 4.548219 8.679201 2.123196 4.381195 3.975024 8.192622 5.912291 7.894457 6.486235 3.063300 2.461212 6.862440 8.681824 6.946418 10.031953 8.261490 8.355309 10.159752 1.089039 10.748155 12.229308 2.863644 4.833255 5.087814 4.505000 4.448328 8.967995 2.939841 3.487538 2.550005 2.350773 7.100734 6.640722 10.679583 9.087066 8.339858 9.377216 7.699581 1.775582 0.000000 6.689496 6.922275 11.251295 13.568513 13.589052 4.971582 9.608294 2.124348 4.521857 4.330648 9.348960 6.371203 8.628874 7.250381 3.298607 3.037295 8.069930 9.174937 7.118760 10.914173 8.496834 9.558006 10.659138 1.089773 11.452489 12.949530 2.194774 4.570342 5.371739 5.105763 4.371706 10.195663 3.719762 3.333418 2.879753 3.505922 8.227931 8.025215 11.677037 9.163480 9.395303 10.619669 9.015448 1.776295 1.776675 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4689306 0.1077595 0.0925654</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-1.663471" y3="-2.901729" z3="0.089568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-0.949479" y3="1.766865" z3="-0.198354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.332273" y3="-2.507376" z3="-0.00308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.833993" y3="-1.126771" z3="0.56864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.848236" y3="0.782599" z3="-0.612926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.747747" y3="-0.332294" z3="-0.004119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.825246" y3="1.335286" z3="-0.100208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.602961" y3="-0.1064" z3="-0.045721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-3.520624" y3="-0.908533" z3="1.095124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-3.437239" y3="-0.299452" z3="-1.293325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.287416" y3="2.703808" z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.348068" y3="-0.572163" z3="-0.017931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="0.950634" y3="0.26683" z3="-0.080894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-0.448872" y3="0.501368" z3="-0.097949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-4.828398" y3="-0.124061" z3="1.26784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-4.744463" y3="0.491023" z3="-1.15654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-0.024096" y3="2.713102" z3="-0.783993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="1.461529" y3="-1.048658" z3="-0.025548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-0.788006" y3="-1.867967" z3="0.035538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.157483" y3="1.103342" z3="-0.084392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="0.560949" y3="-2.123076" z3="0.029732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="1.127471" y3="3.163703" z3="1.476311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="2.928278" y3="-1.330311" z3="-0.009177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.949647" y3="0.596325" z3="0.076692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="3.759012" y3="-0.138781" z3="-0.023925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="5.295606" y3="-0.142211" z3="0.051946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-5.78994" y3="-1.085761" z3="-0.305962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.741974" y3="-1.98297" z3="0.970581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-2.960222" y3="-0.789989" z3="2.022815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-2.819856" y3="0.238967" z3="-2.011991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-3.644233" y3="-1.304736" z3="-1.705935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.989083" y3="3.360353" z3="-0.524976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-4.635775" y3="0.91775" z3="1.525165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-5.45973" y3="-0.592554" z3="2.021912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-5.321464" y3="0.455518" z3="-2.080448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="H" id="a42" x3="2.015049" y3="3.702483" z3="1.817149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="0.266896" y3="3.829039" z3="1.597485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a44" x3="-7.229079" y3="0.658048" z3="1.126301">
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                           <atom elementType="H" id="a45" x3="-6.863804" y3="1.597447" z3="-0.341244">
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                           <atom elementType="H" id="a46" x3="-7.698714" y3="0.028923" z3="-0.473296">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6635,-2.9017,.0896;-.9495,1.7669,-.1984;3.3323,-2.5074,-.0031;5.834,-1.1268,.5686;5.8482,.7826,-.6129;-2.7477,-.3323,-.0041;1.8252,1.3353,-.1002;-5.603,-.1064,-.0457;-3.5206,-.9085,1.0951;-3.4372,-.2995,-1.2933;1.2874,2.7038,0;-1.3481,-.5722,-.0179;.9506,.2668,-.0809;-.4489,.5014,-.0979;-4.8284,-.1241,1.2678;-4.7445,.491,-1.1565;-.0241,2.7131,-.784;1.4615,-1.0487,-.0255;-.788,-1.868,.0355;3.1575,1.1033,-.0844;.5609,-2.1231,.0297;1.1275,3.1637,1.4763;2.9283,-1.3303,-.0092;-6.9496,.5963,.0767;3.759,-.1388,-.0239;5.2956,-.1422,.0519;-5.7899,-1.0858,-.306;-3.742,-1.983,.9706;-2.9602,-.79,2.0228;-2.8199,.239,-2.012;-3.6442,-1.3047,-1.7059;1.9891,3.3604,-.525;-4.6358,.9177,1.5252;-5.4597,-.5926,2.0219;-5.3215,.4555,-2.0804;-4.5459,1.5231,-.8696;.1473,2.4636,-1.8378;-.5067,3.6858,-.7208;3.7681,1.9979,-.1169;.946,-3.1319,.0659;.9798,2.3098,2.1425;2.015,3.7025,1.8171;.2669,3.829,1.5975;-7.2291,.658,1.1263;-6.8638,1.5974,-.3412;-7.6987,.0289,-.4733;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4661172 0.1074715 0.0923038</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-0.939737" y3="1.778689" z3="-0.211567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.329986" y3="-2.504322" z3="-0.029017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.781141" y3="-1.059745" z3="0.762887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.837158" y3="0.886067" z3="-0.361878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.752125" y3="-0.301642" z3="0.006656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.833086" y3="1.329008" z3="-0.133943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.604188" y3="-0.109353" z3="-0.032936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.305805" y3="2.702735" z3="-0.031891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4686056 0.1077117 0.0924775</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a4" x3="5.872594" y3="-1.112447" z3="0.601986">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a5" x3="5.891933" y3="0.819872" z3="-0.576704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a6" x3="-2.747262" y3="-0.291908" z3="0.038925">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a8" x3="-5.604823" y3="-0.116679" z3="-0.059432">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a15" x3="-4.860035" y3="-0.158585" z3="1.254618">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
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                  </module>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4693035 0.1071699 0.0920279</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-1.689443" y3="-2.888029" z3="0.149509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-0.952107" y3="1.778609" z3="-0.182793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.298309" y3="-2.500046" z3="0.007091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.852937" y3="-1.11428" z3="0.593398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.870912" y3="0.849043" z3="-0.527802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.747272" y3="-0.282726" z3="0.049591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.833664" y3="1.340413" z3="-0.130735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.607624" y3="-0.119799" z3="-0.057451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-3.54663" y3="-0.926212" z3="1.085719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-3.417035" y3="-0.258809" z3="-1.245525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.295597" y3="2.711646" z3="-0.033876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.352456" y3="-0.549381" z3="0.029163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="0.945927" y3="0.273401" z3="-0.076058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-0.451229" y3="0.514022" z3="-0.080046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-4.862934" y3="-0.17849" z3="1.259082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-4.735477" y3="0.494809" z3="-1.132295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-0.038473" y3="2.720753" z3="-0.772455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="1.442188" y3="-1.042355" z3="-0.007793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-0.813822" y3="-1.851808" z3="0.090242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.173864" y3="1.10201" z3="-0.125699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="0.535832" y3="-2.113345" z3="0.07457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="1.178997" y3="3.169672" z3="1.432409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="2.906255" y3="-1.32032" z3="-0.018818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.941286" y3="0.579718" z3="0.057277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="3.757874" y3="-0.135484" z3="-0.055479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="5.298791" y3="-0.149741" z3="-0.003035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-5.790281" y3="-1.087275" z3="-0.342059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.753293" y3="-1.985804" z3="0.871775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-3.01014" y3="-0.882317" z3="2.037053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-2.792913" y3="0.274285" z3="-1.966786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-3.594539" y3="-1.271907" z3="-1.645403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.989846" y3="3.359144" z3="-0.576321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-4.699881" y3="0.855189" z3="1.56945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-5.514337" y3="-0.68306" z3="1.973884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-5.30124" y3="0.464573" z3="-2.064747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="H" id="a43" x3="0.462266" y3="3.989912" z3="1.52552">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6894,-2.888,.1495;-.9521,1.7786,-.1828;3.2983,-2.5,.0071;5.8529,-1.1143,.5934;5.8709,.849,-.5278;-2.7473,-.2827,.0496;1.8337,1.3404,-.1307;-5.6076,-.1198,-.0575;-3.5466,-.9262,1.0857;-3.417,-.2588,-1.2455;1.2956,2.7116,-.0339;-1.3525,-.5494,.0292;.9459,.2734,-.0761;-.4512,.514,-.08;-4.8629,-.1785,1.2591;-4.7355,.4948,-1.1323;-.0385,2.7208,-.7725;1.4422,-1.0424,-.0078;-.8138,-1.8518,.0902;3.1739,1.102,-.1257;.5358,-2.1133,.0746;1.179,3.1697,1.4324;2.9063,-1.3203,-.0188;-6.9413,.5797,.0573;3.7579,-.1355,-.0555;5.2988,-.1497,-.003;-5.7903,-1.0873,-.3421;-3.7533,-1.9858,.8718;-3.0101,-.8823,2.0371;-2.7929,.2743,-1.9668;-3.5945,-1.2719,-1.6454;1.9898,3.3591,-.5763;-4.6999,.8552,1.5695;-5.5143,-.6831,1.9739;-5.3012,.4646,-2.0647;-4.565,1.5301,-.8331;.1061,2.468,-1.829;-.5221,3.6947,-.6951;3.8109,1.9776,-.1903;.9159,-3.1272,.1126;.8409,2.3501,2.0711;2.1449,3.5163,1.8068;.4623,3.9899,1.5255;-7.2906,.5082,1.0854;-6.8131,1.6244,-.2204;-7.6489,.097,-.6144;</scalar>
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                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4690635 0.1073618 0.0921061</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.843526" y3="-1.116519" z3="0.535781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.831967" y3="0.881639" z3="-0.510242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              </property>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4688454 0.1075489 0.0921093</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a2" x3="-0.954228" y3="1.770105" z3="-0.205053">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.84248" y3="-1.123197" z3="0.562061">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.851559" y3="0.908631" z3="-0.41944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.748175" y3="-0.268825" z3="0.087443">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.829894" y3="1.338319" z3="-0.159222">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.614514" y3="-0.125716" z3="-0.058003">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a15" x3="-4.88358" y3="-0.240995" z3="1.263867">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
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</formula>
</molecule>
                  </module>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4689362 0.1075369 0.0920054</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-1.669329" y3="-2.904041" z3="0.25618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-0.959623" y3="1.760944" z3="-0.1938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.311212" y3="-2.496367" z3="0.072486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.861693" y3="-1.135983" z3="0.496673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.850653" y3="0.912477" z3="-0.454292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.748574" y3="-0.277447" z3="0.103552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.825536" y3="1.335232" z3="-0.152582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.612019" y3="-0.123692" z3="-0.069266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-3.578226" y3="-1.00504" z3="1.064193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-3.390984" y3="-0.190691" z3="-1.210841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.289489" y3="2.711227" z3="-0.091886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.353044" y3="-0.562158" z3="0.079318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="0.943962" y3="0.267092" z3="-0.06522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-0.453215" y3="0.500778" z3="-0.064274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-4.895876" y3="-0.265502" z3="1.256867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-4.716421" y3="0.548276" z3="-1.089471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-0.058484" y3="2.69884" z3="-0.806361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="1.447904" y3="-1.043782" z3="0.034947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-0.806083" y3="-1.859009" z3="0.1674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.164148" y3="1.1004" z3="-0.144101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="0.545095" y3="-2.112892" z3="0.152407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="1.203113" y3="3.221762" z3="1.349772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="2.913699" y3="-1.319262" z3="0.020466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.933554" y3="0.577692" z3="0.063117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="3.758131" y3="-0.132963" z3="-0.051996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="5.301096" y3="-0.133364" z3="-0.007152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.781287" y3="-2.042484" z3="0.758619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-2.75612" y3="0.382024" z3="-1.889824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-3.547588" y3="-1.18481" z3="-1.663896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.970199" y3="3.344407" z3="-0.669104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-4.742664" y3="0.745907" z3="1.637355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-5.560726" y3="-0.811097" z3="1.927822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-5.256212" y3="0.56713" z3="-2.037189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="H" id="a43" x3="0.892139" y3="4.270811" z3="1.355436">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6693,-2.904,.2562;-.9596,1.7609,-.1938;3.3112,-2.4964,.0725;5.8617,-1.136,.4967;5.8507,.9125,-.4543;-2.7486,-.2774,.1036;1.8255,1.3352,-.1526;-5.612,-.1237,-.0693;-3.5782,-1.005,1.0642;-3.391,-.1907,-1.2108;1.2895,2.7112,-.0919;-1.353,-.5622,.0793;.944,.2671,-.0652;-.4532,.5008,-.0643;-4.8959,-.2655,1.2569;-4.7164,.5483,-1.0895;-.0585,2.6988,-.8064;1.4479,-1.0438,.0349;-.8061,-1.859,.1674;3.1641,1.1004,-.1441;.5451,-2.1129,.1524;1.2031,3.2218,1.3498;2.9137,-1.3193,.0205;-6.9336,.5777,.0631;3.7581,-.133,-.052;5.3011,-.1334,-.0072;-5.8051,-1.0713,-.4118;-3.7813,-2.0425,.7586;-3.0705,-1.0448,2.0306;-2.7561,.382,-1.8898;-3.5476,-1.1848,-1.6639;1.9702,3.3444,-.6691;-4.7427,.7459,1.6374;-5.5607,-.8111,1.9278;-5.2562,.5671,-2.0372;-4.5614,1.5694,-.7368;.0714,2.4395,-1.8635;-.545,3.6717,-.7339;3.7993,1.9752,-.2306;.9278,-3.1239,.2132;.4788,2.6439,1.9299;2.1774,3.1506,1.8401;.8921,4.2708,1.3554;-7.4719,.1524,.9087;-6.7497,1.6381,.229;-7.4991,.43,-.8561;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4681443 0.1075621 0.0918999</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.894242" y3="-1.130487" z3="0.414419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.837495" y3="0.945332" z3="-0.468461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4669237 0.1078022 0.0918522</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.911469" y3="-1.116666" z3="0.366944">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a5" x3="5.820009" y3="0.973067" z3="-0.483564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
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</molecule>
                  </module>
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4.467576 1.460016 10.678038 0.000000 7.514839 6.543080 3.100648 1.258998 1.265407 8.053175 3.776095 10.893554 9.034202 8.728361 4.917790 6.676446 4.379455 5.790526 10.294107 10.033530 6.103468 3.964950 6.359049 2.470233 5.162554 5.507309 2.671107 12.217707 1.544711 0.000000 4.704968 5.521877 9.297169 11.750740 11.787505 3.187657 7.955619 1.025997 2.674431 2.688168 7.958483 4.513169 6.867757 5.551514 2.065640 2.066272 6.757291 7.293022 5.161302 9.195525 6.526161 8.341808 8.765216 2.052722 9.613816 11.151475 0.000000 2.368807 4.846763 7.198237 9.807243 10.205222 2.144853 6.656067 2.789204 1.099796 2.752690 7.048826 2.952248 5.369404 4.300755 2.159122 3.336089 6.227514 5.428551 3.081371 7.733371 4.422580 7.380921 6.836305 4.160183 7.885024 9.388810 2.542431 0.000000 2.763996 4.247445 6.801532 9.173835 9.535389 2.093364 5.944128 3.424552 1.092267 3.369677 6.255712 2.637107 4.761034 3.743641 2.129877 3.869405 5.675674 4.941722 2.964631 7.020781 4.156360 6.261565 6.324504 4.622471 7.251106 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4656263 0.1082258 0.0919397</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-1.594722" y3="-3.004417" z3="0.439591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.007881" y3="1.657247" z3="-0.231539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.363667" y3="-2.459567" z3="0.351331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.92749" y3="-1.092216" z3="0.301279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.795442" y3="1.018172" z3="-0.486241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.742986" y3="-0.413415" z3="0.10957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.785329" y3="1.308525" z3="-0.14871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.576338" y3="-0.034885" z3="-0.099947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-3.637655" y3="-1.22336" z3="0.929794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-3.327082" y3="-0.059714" z3="-1.182583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.216091" y3="2.669368" z3="-0.186535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.349197" y3="-0.662799" z3="0.132278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="0.93077" y3="0.222918" z3="-0.008782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-0.469139" y3="0.415827" z3="-0.037436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-4.916041" y3="-0.436453" z3="1.203299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-4.609938" y3="0.735501" z3="-0.973782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-0.129102" y3="2.578503" z3="-0.902979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="1.470533" y3="-1.06424" z3="0.175265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-0.766351" y3="-1.935883" z3="0.309542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.129133" y3="1.105923" z3="-0.155393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="0.59285" y3="-2.146703" z3="0.341196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="1.103407" y3="3.276919" z3="1.216052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="2.943431" y3="-1.300319" z3="0.196075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.853671" y3="0.718442" z3="0.126665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="3.756799" y3="-0.105615" z3="-0.007684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="5.299318" y3="-0.070163" z3="-0.070921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-5.815596" y3="-0.899652" z3="-0.597657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.88841" y3="-2.190789" z3="0.469162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-2.634359" y3="0.580072" z3="-1.730706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-3.530479" y3="-0.948896" z3="-1.803545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.884503" y3="3.27886" z3="-0.801983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-4.70452" y3="0.489784" z3="1.739838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-5.639509" y3="-1.030696" z3="1.763293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-5.114752" y3="0.933435" z3="-1.920042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a43" x3="0.740116" y3="4.306467" z3="1.145704">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5947,-3.0044,.4396;-1.0079,1.6572,-.2315;3.3637,-2.4596,.3513;5.9275,-1.0922,.3013;5.7954,1.0182,-.4862;-2.743,-.4134,.1096;1.7853,1.3085,-.1487;-5.5763,-.0349,-.0999;-3.6377,-1.2234,.9298;-3.3271,-.0597,-1.1826;1.2161,2.6694,-.1865;-1.3492,-.6628,.1323;.9308,.2229,-.0088;-.4691,.4158,-.0374;-4.916,-.4365,1.2033;-4.6099,.7355,-.9738;-.1291,2.5785,-.903;1.4705,-1.0642,.1753;-.7664,-1.9359,.3095;3.1291,1.1059,-.1554;.5928,-2.1467,.3412;1.1034,3.2769,1.2161;2.9434,-1.3003,.1961;-6.8537,.7184,.1267;3.7568,-.1056,-.0077;5.2993,-.0702,-.0709;-5.8156,-.8997,-.5977;-3.8884,-2.1908,.4692;-3.1653,-1.4309,1.892;-2.6344,.5801,-1.7307;-3.5305,-.9489,-1.8035;1.8845,3.2789,-.802;-4.7045,.4898,1.7398;-5.6395,-1.0307,1.7633;-5.1148,.9334,-1.92;-4.4072,1.6749,-.4569;.0099,2.2527,-1.94;-.6411,3.5408,-.892;3.7444,1.9862,-.3064;1.0001,-3.1419,.4714;.4068,2.7062,1.8359;2.0786,3.2895,1.7092;.7401,4.3065,1.1457;-7.5587,.0643,.6376;-6.634,1.593,.7381;-7.2549,1.0242,-.8382;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4637708 0.1088339 0.0920848</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.916505" y3="-1.0948" z3="0.385747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.812184" y3="1.008447" z3="-0.423982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4647704 0.1085809 0.0920017</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a6" x3="-2.742996" y3="-0.421946" z3="0.085991">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4641050 0.1088706 0.0920620</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-1.589589" y3="-3.009623" z3="0.425937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.008073" y3="1.650448" z3="-0.278823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.367009" y3="-2.456386" z3="0.359883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.919917" y3="-1.077131" z3="0.409711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.807941" y3="1.043662" z3="-0.351256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.742733" y3="-0.430551" z3="0.080887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.784904" y3="1.305282" z3="-0.176009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.577203" y3="-0.021747" z3="-0.078944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-3.63509" y3="-1.255079" z3="0.888103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-3.345395" y3="-0.05017" z3="-1.196046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.212282" y3="2.665725" z3="-0.22025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.349967" y3="-0.669683" z3="0.095755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="0.930651" y3="0.218648" z3="-0.038892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-0.469205" y3="0.408746" z3="-0.079367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-4.903063" y3="-0.467599" z3="1.201133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-4.615349" y3="0.754545" z3="-0.951787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-0.125929" y3="2.569928" z3="-0.94756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="1.472644" y3="-1.065071" z3="0.162184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-0.763547" y3="-1.939196" z3="0.290167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.129114" y3="1.108197" z3="-0.145965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="0.595371" y3="-2.147114" z3="0.330449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="1.089335" y3="3.273216" z3="1.18127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="2.945237" y3="-1.298095" z3="0.199863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.836953" y3="0.747447" z3="0.188873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="3.759158" y3="-0.099303" z3="0.023498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="5.30296" y3="-0.053608" z3="0.025584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-5.840565" y3="-0.868427" z3="-0.595267">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.901143" y3="-2.203406" z3="0.397185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-2.657411" y3="0.586241" z3="-1.752331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-3.569053" y3="-0.932173" z3="-1.819976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.884828" y3="3.275869" z3="-0.830772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-4.680671" y3="0.439191" z3="1.766263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-5.623437" y3="-1.076929" z3="1.749495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-5.13393" y3="0.980235" z3="-1.884457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="H" id="a41" x3="0.39524" y3="2.697863" z3="1.799593">
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                           <atom elementType="H" id="a42" x3="2.063048" y3="3.292846" z3="1.677217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a43" x3="0.719008" y3="4.300258" z3="1.11054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-7.507783" y3="0.122254" z3="0.776297">
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                           </atom>
                           <atom elementType="H" id="a45" x3="-6.578367" y3="1.649937" z3="0.741325">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a46" x3="-7.296514" y3="1.003653" z3="-0.764941">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5896,-3.0096,.4259;-1.0081,1.6504,-.2788;3.367,-2.4564,.3599;5.9199,-1.0771,.4097;5.8079,1.0437,-.3513;-2.7427,-.4306,.0809;1.7849,1.3053,-.176;-5.5772,-.0217,-.0789;-3.6351,-1.2551,.8881;-3.3454,-.0502,-1.196;1.2123,2.6657,-.2203;-1.35,-.6697,.0958;.9307,.2186,-.0389;-.4692,.4087,-.0794;-4.9031,-.4676,1.2011;-4.6153,.7545,-.9518;-.1259,2.5699,-.9476;1.4726,-1.0651,.1622;-.7635,-1.9392,.2902;3.1291,1.1082,-.146;.5954,-2.1471,.3304;1.0893,3.2732,1.1813;2.9452,-1.2981,.1999;-6.837,.7474,.1889;3.7592,-.0993,.0235;5.303,-.0536,.0256;-5.8406,-.8684,-.5953;-3.9011,-2.2034,.3972;-3.1556,-1.502,1.8367;-2.6574,.5862,-1.7523;-3.5691,-.9322,-1.82;1.8848,3.2759,-.8308;-4.6807,.4392,1.7663;-5.6234,-1.0769,1.7495;-5.1339,.9802,-1.8845;-4.3923,1.6806,-.4194;.0224,2.2409,-1.9824;-.6394,3.5316,-.9452;3.7443,1.9918,-.2772;1.0028,-3.1404,.473;.3952,2.6979,1.7996;2.063,3.2928,1.6772;.719,4.3003,1.1105;-7.5078,.1223,.7763;-6.5784,1.6499,.7413;-7.2965,1.0037,-.7649;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4637062 0.1089343 0.0920635</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.92212" y3="-1.078259" z3="0.400551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.806271" y3="1.050863" z3="-0.336405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.742505" y3="-0.432807" z3="0.077861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.784523" y3="1.304829" z3="-0.175529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.577767" y3="-0.021945" z3="-0.078183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4635777 0.1089363 0.0920588</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-1.585606" y3="-3.017023" z3="0.427297">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a2" x3="-1.010766" y3="1.643209" z3="-0.284683">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.924296" y3="-1.078744" z3="0.390097">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.804973" y3="1.061911" z3="-0.310738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.742202" y3="-0.442108" z3="0.073431">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.781938" y3="1.303004" z3="-0.177422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.57546" y3="-0.016045" z3="-0.076715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-3.345255" y3="-0.045561" z3="-1.198292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a15" x3="-4.90054" y3="-0.477851" z3="1.197489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a16" x3="-4.610166" y3="0.763874" z3="-0.943407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-0.130023" y3="2.561888" z3="-0.956255">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4632119 0.1090336 0.0920694</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-1.586265" y3="-3.016457" z3="0.425097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.010284" y3="1.6442" z3="-0.282856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.368881" y3="-2.454919" z3="0.372735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.924865" y3="-1.080967" z3="0.382928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.804855" y3="1.063081" z3="-0.307366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.742251" y3="-0.441268" z3="0.073446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.782265" y3="1.303198" z3="-0.176585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.575924" y3="-0.017149" z3="-0.076842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-3.635939" y3="-1.265906" z3="0.878385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-3.345929" y3="-0.047801" z3="-1.198922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.208785" y3="2.662906" z3="-0.226995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.350139" y3="-0.676659" z3="0.091223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="0.929631" y3="0.215253" z3="-0.039318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-0.470129" y3="0.402858" z3="-0.082435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-4.900166" y3="-0.474741" z3="1.198479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-4.611245" y3="0.761504" z3="-0.945522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-0.129559" y3="2.563161" z3="-0.954034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="1.473803" y3="-1.067035" z3="0.165931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-0.761543" y3="-1.944663" z3="0.289595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.126732" y3="1.108694" z3="-0.141045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="0.597602" y3="-2.149995" z3="0.334237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="1.08351" y3="3.277593" z3="1.171167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="2.946625" y3="-1.297437" z3="0.208257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.831113" y3="0.757085" z3="0.199144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="3.758807" y3="-0.097262" z3="0.031849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="5.302994" y3="-0.047102" z3="0.034883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-5.845843" y3="-0.858034" z3="-0.599608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.906386" y3="-2.211246" z3="0.384158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-3.155903" y3="-1.518565" z3="1.825103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-2.655792" y3="0.589102" z3="-1.751827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-3.576241" y3="-0.923919" z3="-1.82846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.880603" y3="3.27072" z3="-0.840609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-4.671173" y3="0.42762" z3="1.767655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-5.621102" y3="-1.083893" z3="1.745949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-5.129934" y3="0.996906" z3="-1.875702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H" id="a37" x3="0.018862" y3="2.231638" z3="-1.988019">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a38" x3="-0.644289" y3="3.52417" z3="-0.953856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a39" x3="3.742086" y3="1.992258" z3="-0.271864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a40" x3="1.005689" y3="-3.142681" z3="0.479393">
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                           <atom elementType="H" id="a41" x3="0.380774" y3="2.710827" z3="1.787701">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H" id="a42" x3="2.054232" y3="3.291879" z3="1.673099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="0.722058" y3="4.30724" z3="1.092908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-7.504034" y3="0.132778" z3="0.785377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a45" x3="-6.567145" y3="1.656279" z3="0.7545">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H" id="a46" x3="-7.292972" y3="1.020122" z3="-0.75149">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5863,-3.0165,.4251;-1.0103,1.6442,-.2829;3.3689,-2.4549,.3727;5.9249,-1.081,.3829;5.8049,1.0631,-.3074;-2.7423,-.4413,.0734;1.7823,1.3032,-.1766;-5.5759,-.0171,-.0768;-3.6359,-1.2659,.8784;-3.3459,-.0478,-1.1989;1.2088,2.6629,-.227;-1.3501,-.6767,.0912;.9296,.2153,-.0393;-.4701,.4029,-.0824;-4.9002,-.4747,1.1985;-4.6112,.7615,-.9455;-.1296,2.5632,-.954;1.4738,-1.067,.1659;-.7615,-1.9447,.2896;3.1267,1.1087,-.141;.5976,-2.15,.3342;1.0835,3.2776,1.1712;2.9466,-1.2974,.2083;-6.8311,.7571,.1991;3.7588,-.0973,.0318;5.303,-.0471,.0349;-5.8458,-.858,-.5996;-3.9064,-2.2112,.3842;-3.1559,-1.5186,1.8251;-2.6558,.5891,-1.7518;-3.5762,-.9239,-1.8285;1.8806,3.2707,-.8406;-4.6712,.4276,1.7677;-5.6211,-1.0839,1.7459;-5.1299,.9969,-1.8757;-4.3826,1.6819,-.4057;.0189,2.2316,-1.988;-.6443,3.5242,-.9539;3.7421,1.9923,-.2719;1.0057,-3.1427,.4794;.3808,2.7108,1.7877;2.0542,3.2919,1.6731;.7221,4.3072,1.0929;-7.504,.1328,.7854;-6.5671,1.6563,.7545;-7.293,1.0201,-.7515;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4632308 0.1090158 0.0920626</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.368579" y3="-2.455221" z3="0.374472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.926662" y3="-1.084527" z3="0.367303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.803884" y3="1.068938" z3="-0.292183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.742248" y3="-0.442546" z3="0.07212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.782012" y3="1.30285" z3="-0.17592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.575804" y3="-0.016984" z3="-0.076421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.350222" y3="-0.67741" z3="0.090305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4631658 0.1090213 0.0920582</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a6" x3="-2.742344" y3="-0.444009" z3="0.068325">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
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                  </module>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4630844 0.1090200 0.0920490</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-1.587621" y3="-3.017812" z3="0.409787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.009653" y3="1.643776" z3="-0.28767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.367288" y3="-2.457108" z3="0.369342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.927886" y3="-1.094133" z3="0.341338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.804189" y3="1.083775" z3="-0.23104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.742276" y3="-0.4425" z3="0.067493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.782465" y3="1.30238" z3="-0.177434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.575899" y3="-0.017438" z3="-0.07159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-3.632272" y3="-1.260021" z3="0.883491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-3.350955" y3="-0.054438" z3="-1.203653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.209436" y3="2.662177" z3="-0.228808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.350137" y3="-0.67763" z3="0.082636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="0.92962" y3="0.213943" z3="-0.045451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-0.470119" y3="0.40191" z3="-0.089344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-4.894365" y3="-0.465521" z3="1.203996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-4.614818" y3="0.756871" z3="-0.948743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-0.128203" y3="2.562856" z3="-0.957571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="1.47346" y3="-1.068727" z3="0.157975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-0.761955" y3="-1.946403" z3="0.277106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.12664" y3="1.10847" z3="-0.134303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="0.597076" y3="-2.152266" z3="0.322204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="1.081592" y3="3.277302" z3="1.168924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="2.946373" y3="-1.299177" z3="0.20466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.831264" y3="0.756728" z3="0.20346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="3.758999" y3="-0.09769" z3="0.037288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="5.303651" y3="-0.044292" z3="0.049607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-5.846362" y3="-0.862146" z3="-0.587763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.905735" y3="-2.209425" z3="0.398811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-3.147233" y3="-1.504808" z3="1.829833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-2.662506" y3="0.579682" z3="-1.762058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-3.584694" y3="-0.932718" z3="-1.828949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.882127" y3="3.269801" z3="-0.841636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-4.661492" y3="0.441234" z3="1.764511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-5.61296" y3="-1.069517" z3="1.760076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-5.137536" y3="0.987496" z3="-1.877835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-4.383803" y3="1.679763" z3="-0.41421">
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                           <atom elementType="H" id="a42" x3="2.050321" y3="3.287745" z3="1.674772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="0.724712" y3="4.308404" z3="1.088988">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a44" x3="-7.500374" y3="0.136135" z3="0.79795">
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                           <atom elementType="H" id="a45" x3="-6.566756" y3="1.661296" z3="0.749751">
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                           <atom elementType="H" id="a46" x3="-7.298022" y3="1.010693" z3="-0.747259">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5876,-3.0178,.4098;-1.0097,1.6438,-.2877;3.3673,-2.4571,.3693;5.9279,-1.0941,.3413;5.8042,1.0838,-.231;-2.7423,-.4425,.0675;1.7825,1.3024,-.1774;-5.5759,-.0174,-.0716;-3.6323,-1.26,.8835;-3.351,-.0544,-1.2037;1.2094,2.6622,-.2288;-1.3501,-.6776,.0826;.9296,.2139,-.0455;-.4701,.4019,-.0893;-4.8944,-.4655,1.204;-4.6148,.7569,-.9487;-.1282,2.5629,-.9576;1.4735,-1.0687,.158;-.762,-1.9464,.2771;3.1266,1.1085,-.1343;.5971,-2.1523,.3222;1.0816,3.2773,1.1689;2.9464,-1.2992,.2047;-6.8313,.7567,.2035;3.759,-.0977,.0373;5.3037,-.0443,.0496;-5.8464,-.8621,-.5878;-3.9057,-2.2094,.3988;-3.1472,-1.5048,1.8298;-2.6625,.5797,-1.7621;-3.5847,-.9327,-1.8289;1.8821,3.2698,-.8416;-4.6615,.4412,1.7645;-5.613,-1.0695,1.7601;-5.1375,.9875,-1.8778;-4.3838,1.6798,-.4142;.0212,2.2318,-1.9916;-.6426,3.524,-.9574;3.7434,1.9927,-.2542;1.005,-3.1452,.466;.374,2.7134,1.7826;2.0503,3.2877,1.6748;.7247,4.3084,1.089;-7.5004,.1361,.798;-6.5668,1.6613,.7498;-7.298,1.0107,-.7473;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4631454 0.1090136 0.0920545</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.365269" y3="-2.459214" z3="0.367206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.929367" y3="-1.10485" z3="0.308266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.802014" y3="1.112349" z3="-0.080374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.782586" y3="1.300235" z3="-0.186796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.208505" y3="2.659669" z3="-0.243548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4629023 0.1090785 0.0920828</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O" id="a3" x3="3.365856" y3="-2.458042" z3="0.362273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.924628" y3="-1.098787" z3="0.340619">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a5" x3="5.806663" y3="1.076672" z3="-0.242469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a8" x3="-5.576414" y3="-0.020104" z3="-0.073038">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
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</formula>
</molecule>
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                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4634315 0.1089755 0.0920508</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-1.588622" y3="-3.015372" z3="0.411404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.009128" y3="1.64519" z3="-0.29018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.366659" y3="-2.457576" z3="0.364019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.925443" y3="-1.096581" z3="0.344386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.805767" y3="1.081682" z3="-0.227504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.742476" y3="-0.438331" z3="0.070243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.783393" y3="1.3029" z3="-0.178944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.576046" y3="-0.018135" z3="-0.071382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-3.632018" y3="-1.257539" z3="0.885368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-3.350899" y3="-0.054403" z3="-1.202338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.210138" y3="2.662852" z3="-0.229177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.349969" y3="-0.675391" z3="0.083505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="0.929939" y3="0.214942" z3="-0.046846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-0.469865" y3="0.403654" z3="-0.090428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-4.895297" y3="-0.464881" z3="1.205008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-4.616182" y3="0.755371" z3="-0.949723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-0.126616" y3="2.564094" z3="-0.959099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="1.472996" y3="-1.067965" z3="0.15637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-0.762659" y3="-1.944523" z3="0.277715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.127434" y3="1.108502" z3="-0.135071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="0.596343" y3="-2.151138" z3="0.321392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="1.082283" y3="3.27561" z3="1.169599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="2.945932" y3="-1.29928" z3="0.201376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.831987" y3="0.755143" z3="0.20294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="3.759204" y3="-0.098018" z3="0.035858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="5.303649" y3="-0.045991" z3="0.051422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-5.845279" y3="-0.86398" z3="-0.586193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.904186" y3="-2.206714" z3="0.399522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-3.147103" y3="-1.502756" z3="1.83167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-2.663325" y3="0.57968" z3="-1.761888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-3.582457" y3="-0.934548" z3="-1.825916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.883481" y3="3.27129" z3="-0.840502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-4.665043" y3="0.442049" z3="1.766517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-5.61405" y3="-1.07021" z3="1.759667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-5.139368" y3="0.983551" z3="-1.879181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="H" id="a37" x3="0.023821" y3="2.232944" z3="-1.992917">
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                           <atom elementType="H" id="a38" x3="-0.640877" y3="3.525338" z3="-0.959582">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a39" x3="3.743696" y3="1.993263" z3="-0.25297">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a41" x3="0.382023" y3="2.705269" z3="1.785628">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a42" x3="2.053005" y3="3.293253" z3="1.671428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="0.716663" y3="4.303875" z3="1.092649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-7.501211" y3="0.133385" z3="0.795965">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a45" x3="-6.568002" y3="1.658625" z3="0.751261">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a46" x3="-7.297352" y3="1.010346" z3="-0.748207">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5886,-3.0154,.4114;-1.0091,1.6452,-.2902;3.3667,-2.4576,.364;5.9254,-1.0966,.3444;5.8058,1.0817,-.2275;-2.7425,-.4383,.0702;1.7834,1.3029,-.1789;-5.576,-.0181,-.0714;-3.632,-1.2575,.8854;-3.3509,-.0544,-1.2023;1.2101,2.6629,-.2292;-1.35,-.6754,.0835;.9299,.2149,-.0468;-.4699,.4037,-.0904;-4.8953,-.4649,1.205;-4.6162,.7554,-.9497;-.1266,2.5641,-.9591;1.473,-1.068,.1564;-.7627,-1.9445,.2777;3.1274,1.1085,-.1351;.5963,-2.1511,.3214;1.0823,3.2756,1.1696;2.9459,-1.2993,.2014;-6.832,.7551,.2029;3.7592,-.098,.0359;5.3036,-.046,.0514;-5.8453,-.864,-.5862;-3.9042,-2.2067,.3995;-3.1471,-1.5028,1.8317;-2.6633,.5797,-1.7619;-3.5825,-.9345,-1.8259;1.8835,3.2713,-.8405;-4.665,.442,1.7665;-5.614,-1.0702,1.7597;-5.1394,.9836,-1.8792;-4.3864,1.6799,-.4176;.0238,2.2329,-1.9929;-.6409,3.5253,-.9596;3.7437,1.9933,-.253;1.0043,-3.1441,.4648;.382,2.7053,1.7856;2.053,3.2933,1.6714;.7167,4.3039,1.0926;-7.5012,.1334,.796;-6.568,1.6586,.7513;-7.2974,1.0103,-.7482;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4633284 0.1090020 0.0920573</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-1.588417" y3="-3.016758" z3="0.407632">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.009281" y3="1.643475" z3="-0.296518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.366154" y3="-2.457986" z3="0.3665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.927864" y3="-1.101123" z3="0.322665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.804575" y3="1.093918" z3="-0.178423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.742471" y3="-0.440426" z3="0.066589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.783135" y3="1.301955" z3="-0.181309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.575687" y3="-0.016565" z3="-0.068168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.209566" y3="2.661772" z3="-0.233697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.350021" y3="-0.676985" z3="0.078607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4632276 0.1090214 0.0920562</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.927605" y3="-1.100604" z3="0.325659">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.804642" y3="1.092973" z3="-0.182235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
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                  </module>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4632446 0.1090191 0.0920554</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-1.588514" y3="-3.016483" z3="0.408084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.00914" y3="1.643692" z3="-0.296425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.366004" y3="-2.457955" z3="0.367145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.927756" y3="-1.100547" z3="0.325815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.804703" y3="1.093066" z3="-0.18184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.742454" y3="-0.439863" z3="0.066995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.78328" y3="1.301963" z3="-0.181712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.575894" y3="-0.016832" z3="-0.068353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-3.631042" y3="-1.259133" z3="0.883048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-3.3531" y3="-0.054288" z3="-1.204051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.209822" y3="2.661835" z3="-0.233672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.350047" y3="-0.676721" z3="0.078793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="0.929833" y3="0.213781" z3="-0.051006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-0.469914" y3="0.402248" z3="-0.095842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-4.892952" y3="-0.46568" z3="1.206107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-4.617041" y3="0.756513" z3="-0.947965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-0.126075" y3="2.562295" z3="-0.965032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="1.473036" y3="-1.068765" z3="0.153924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-0.762595" y3="-1.945614" z3="0.273969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.127131" y3="1.10836" z3="-0.132163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="0.596414" y3="-2.151982" z3="0.318683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="1.080119" y3="3.27564" z3="1.164443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="2.946031" y3="-1.299723" z3="0.202116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.830368" y3="0.757615" z3="0.209447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="3.759384" y3="-0.097808" z3="0.040182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="5.304041" y3="-0.043235" z3="0.06276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-5.847318" y3="-0.861783" z3="-0.583491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.904973" y3="-2.207568" z3="0.396743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-3.144486" y3="-1.505803" z3="1.828111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-2.666085" y3="0.579507" z3="-1.764577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-3.586909" y3="-0.933769" z3="-1.827702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.88376" y3="3.269934" z3="-0.844689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-4.660698" y3="0.440401" z3="1.768146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-5.611065" y3="-1.070995" z3="1.761597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-5.14195" y3="0.986166" z3="-1.87609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-4.385096" y3="1.680295" z3="-0.415413">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a37" x3="0.025536" y3="2.23044" z3="-1.998452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a38" x3="-0.640499" y3="3.523453" z3="-0.966772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a39" x3="3.743867" y3="1.993501" z3="-0.244773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a40" x3="1.004363" y3="-3.144763" z3="0.463357">
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                           <atom elementType="H" id="a41" x3="0.378586" y3="2.706098" z3="1.779767">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a42" x3="2.050039" y3="3.293219" z3="1.667826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="0.71514" y3="4.30403" z3="1.086125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-7.498466" y3="0.136576" z3="0.804519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a45" x3="-6.564081" y3="1.660991" z3="0.756824">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-7.298284" y3="1.01298" z3="-0.740399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5885,-3.0165,.4081;-1.0091,1.6437,-.2964;3.366,-2.458,.3671;5.9278,-1.1005,.3258;5.8047,1.0931,-.1818;-2.7425,-.4399,.067;1.7833,1.302,-.1817;-5.5759,-.0168,-.0684;-3.631,-1.2591,.883;-3.3531,-.0543,-1.2041;1.2098,2.6618,-.2337;-1.35,-.6767,.0788;.9298,.2138,-.051;-.4699,.4022,-.0958;-4.893,-.4657,1.2061;-4.617,.7565,-.948;-.1261,2.5623,-.965;1.473,-1.0688,.1539;-.7626,-1.9456,.274;3.1271,1.1084,-.1322;.5964,-2.152,.3187;1.0801,3.2756,1.1644;2.946,-1.2997,.2021;-6.8304,.7576,.2094;3.7594,-.0978,.0402;5.304,-.0432,.0628;-5.8473,-.8618,-.5835;-3.905,-2.2076,.3967;-3.1445,-1.5058,1.8281;-2.6661,.5795,-1.7646;-3.5869,-.9338,-1.8277;1.8838,3.2699,-.8447;-4.6607,.4404,1.7681;-5.6111,-1.071,1.7616;-5.1419,.9862,-1.8761;-4.3851,1.6803,-.4154;.0255,2.2304,-1.9985;-.6405,3.5235,-.9668;3.7439,1.9935,-.2448;1.0044,-3.1448,.4634;.3786,2.7061,1.7798;2.05,3.2932,1.6678;.7151,4.304,1.0861;-7.4985,.1366,.8045;-6.5641,1.661,.7568;-7.2983,1.013,-.7404;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4632504 0.1090165 0.0920538</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-1.5886" y3="-3.01634" z3="0.408105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.00907" y3="1.643814" z3="-0.296402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.365942" y3="-2.458003" z3="0.367066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.927721" y3="-1.100651" z3="0.325897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.804739" y3="1.092897" z3="-0.182073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.742467" y3="-0.439647" z3="0.067114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.783344" y3="1.301984" z3="-0.181729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.575954" y3="-0.016951" z3="-0.06838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-3.63101" y3="-1.259001" z3="0.883148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-3.353106" y3="-0.054203" z3="-1.203988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.209935" y3="2.661872" z3="-0.233648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.350056" y3="-0.676583" z3="0.078843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4632584 0.1090147 0.0920529</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a4" x3="5.927731" y3="-1.100688" z3="0.325799">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a8" x3="-5.575966" y3="-0.016972" z3="-0.068396">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
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</formula>
</molecule>
                  </module>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4632590 0.1090144 0.0920526</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F" id="a1" x3="-1.588617" y3="-3.016315" z3="0.408109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.009047" y3="1.643849" z3="-0.296345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.365918" y3="-2.458035" z3="0.366984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.927725" y3="-1.100709" z3="0.325803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="5.804751" y3="1.092855" z3="-0.182084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="-2.742474" y3="-0.439576" z3="0.067173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="1.783362" y3="1.301988" z3="-0.181704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-5.575976" y3="-0.01699" z3="-0.068399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-3.631015" y3="-1.258964" z3="0.883183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-3.35309" y3="-0.054152" z3="-1.203944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="1.209971" y3="2.661878" z3="-0.233645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.350062" y3="-0.676548" z3="0.078883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="0.92986" y3="0.213846" z3="-0.05098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-0.469876" y3="0.402383" z3="-0.09577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-4.893055" y3="-0.46568" z3="1.206126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-4.617182" y3="0.756455" z3="-0.947993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-0.125954" y3="2.562408" z3="-0.964975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="1.473005" y3="-1.068735" z3="0.153903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-0.762669" y3="-1.945468" z3="0.273983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.127199" y3="1.10831" z3="-0.132179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="0.596336" y3="-2.151907" z3="0.318648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="1.080325" y3="3.275683" z3="1.164477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="2.945995" y3="-1.299774" z3="0.202051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.830573" y3="0.757292" z3="0.209295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="3.759396" y3="-0.097895" z3="0.04016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="5.304054" y3="-0.043398" z3="0.062667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-5.847232" y3="-0.862008" z3="-0.583511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-3.904764" y3="-2.207452" z3="0.396891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-3.144487" y3="-1.505515" z3="1.828297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-2.666141" y3="0.579767" z3="-1.764414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-3.586681" y3="-0.933682" z3="-1.827604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.883925" y3="3.269955" z3="-0.844668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-4.660963" y3="0.44046" z3="1.768142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-5.611124" y3="-1.071069" z3="1.761594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-5.14206" y3="0.985965" z3="-1.876171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                        <bondArray/>
                        <formula concise="C18H20FN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">341.2087031999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.F.3N.4O.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5886,-3.0163,.4081;-1.009,1.6438,-.2963;3.3659,-2.458,.367;5.9277,-1.1007,.3258;5.8048,1.0929,-.1821;-2.7425,-.4396,.0672;1.7834,1.302,-.1817;-5.576,-.017,-.0684;-3.631,-1.259,.8832;-3.3531,-.0542,-1.2039;1.21,2.6619,-.2336;-1.3501,-.6765,.0789;.9299,.2138,-.051;-.4699,.4024,-.0958;-4.8931,-.4657,1.2061;-4.6172,.7565,-.948;-.126,2.5624,-.965;1.473,-1.0687,.1539;-.7627,-1.9455,.274;3.1272,1.1083,-.1322;.5963,-2.1519,.3186;1.0803,3.2757,1.1645;2.946,-1.2998,.2021;-6.8306,.7573,.2093;3.7594,-.0979,.0402;5.3041,-.0434,.0627;-5.8472,-.862,-.5835;-3.9048,-2.2075,.3969;-3.1445,-1.5055,1.8283;-2.6661,.5798,-1.7644;-3.5867,-.9337,-1.8276;1.8839,3.27,-.8447;-4.661,.4405,1.7681;-5.6111,-1.0711,1.7616;-5.1421,.986,-1.8762;-4.3854,1.6803,-.4155;.0256,2.2305,-1.9984;-.6403,3.5236,-.9667;3.744,1.9934,-.2448;1.0042,-3.1447,.4633;.3788,2.7062,1.7798;2.0503,3.2932,1.6678;.7154,4.3041,1.0862;-7.4986,.1361,.8043;-6.5644,1.6607,.7567;-7.2984,1.0126,-.7406;</scalar>
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                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
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                              </property>
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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3.700287 4.221170 7.908984 7.598188 3.493090 4.653149 6.107303 3.028805 5.795129 1.092908 4.903712 9.350262 4.131598 4.929171 9.203519 8.205784 7.073818 6.433315 7.865102 2.518113 7.293061 8.817738 8.343429 6.954118 4.320851 3.772673 2.866450 6.632645 1.775105 0.000000 7.704322 3.458601 7.298551 7.547078 6.149961 5.957986 3.429383 7.719204 7.062582 6.386819 2.164108 5.485207 4.250788 4.245605 7.363412 6.720112 2.819309 5.505483 6.473122 4.184994 6.502551 1.094043 6.095944 8.383933 5.453214 6.403436 8.517305 8.013812 7.014342 5.781970 7.377817 2.482541 6.655673 8.329070 7.354942 5.929385 3.780201 2.580965 4.035248 7.480380 1.774205 1.772591 0.000000 6.709943 6.752731 11.178533 13.491702 13.374169 4.847257 9.406749 2.116995 4.112308 4.610292 9.126693 6.244332 8.472138 7.091157 2.704208 3.429004 7.960749 9.075524 7.070194 10.711233 8.426130 9.142487 10.560064 1.089105 11.286365 12.825412 2.376855 4.309799 4.764692 5.490726 4.834749 10.028575 3.012314 2.436497 3.668857 3.682979 8.297949 7.851604 11.443204 9.120255 8.343284 10.094267 9.215292 0.000000 6.837730 5.654339 10.757675 12.800975 12.417749 4.415192 8.408031 2.114816 4.140683 4.134923 7.900923 5.754281 7.675294 6.281216 2.741692 2.741434 6.725427 8.509612 6.848197 9.747973 8.124305 7.824118 9.975980 1.089320 10.497023 12.010270 2.945259 4.708053 4.782163 4.766674 4.719795 8.748083 2.476914 3.062844 3.067656 2.474368 7.165484 6.444819 10.362313 8.970090 7.095628 8.815224 7.751907 1.788633 0.000000 7.081932 6.336563 11.269443 13.436307 13.115315 4.849539 9.103564 2.116312 4.609409 4.113192 8.681576 6.237614 8.295676 6.886017 3.429418 2.701422 7.341420 9.059255 7.245396 10.443796 8.571083 8.885612 10.544375 1.089206 11.140833 12.672127 2.375895 4.814529 5.495035 4.763779 4.329748 9.456312 3.684742 3.667385 2.437240 3.006162 7.530397 7.119434 11.096968 9.363056 8.255903 9.919648 8.853928 1.787447 1.789042 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4632598 0.1090142 0.0920524</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008113251 -0.003006837 -0.000417875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003909960 -0.008291930 0.007436215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010095440 -0.024365233 -0.003651561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004813065 0.061823695 -0.029018930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018160039 0.040211878 -0.020542931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016517670 0.031510087 0.002887694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003837523 -0.014783284 -0.006359089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002068293 0.000592647 0.001601633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003497058 0.008459207 -0.029977971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000509765 -0.000197648 0.031976925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005050070 0.001021041 0.008213339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011337119 -0.008025862 0.000984060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013958102 0.005343837 -0.001736825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010118962 0.010607480 0.002190377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024752494 -0.011655708 0.010164132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024235171 -0.008627880 -0.014526721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010079703 -0.009892673 0.006116825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009431924 0.002374915 -0.000373675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039812024 0.002077826 0.000101530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015370932 0.028225665 -0.001981365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012200444 -0.008400227 0.001318298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000370634 0.001541234 0.000135959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016239986 0.013245978 0.002353039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029592654 0.011079999 0.001391205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035749248 -0.016653084 -0.005893407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024004294 -0.114230703 0.059729388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000729243 -0.013761516 -0.002433487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002394707 -0.012061055 0.019828546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002894130 -0.014983107 0.005727687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002415234 -0.011224970 -0.011053259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004491857 -0.004391756 -0.021970825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000909030 0.000734778 -0.005929108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010207650 0.001053242 0.011754682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000353306 0.012599010 0.008209435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000777624 0.015389805 -0.002651676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008743583 0.005228990 -0.010863167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003613277 0.015335446 -0.009420693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001046750 0.000589331 -0.014109473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009511116 0.005433554 -0.001826314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001014878 0.005014070 -0.000248415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001775787 0.001507115 0.003916618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000114721 0.000031486 0.004562757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000103911 0.002787297 0.004897085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001604604 -0.000483612 -0.001510632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000600535 -0.000223684 0.001751054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000322323 0.001441155 -0.000751085</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.114230703</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017222751</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1262.97238508</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT85467.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-16T23:51:18.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">F O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.289589 -0.541961 -0.544762 -0.714992 -0.615593 -0.516474 -0.572718 -0.410242 -0.050187 -0.049224 0.024581 0.109104 0.303211 0.323449 -0.102788 -0.099480 0.014789 0.034759 0.344559 0.085255 -0.218980 -0.316540 0.331077 -0.199691 -0.018397 0.411518 0.361124 0.127592 0.161039 0.161743 0.128340 0.146330 0.183565 0.184395 0.184254 0.184223 0.138099 0.143722 0.130339 0.110847 0.129636 0.129620 0.121861 0.180271 0.187051 0.185265</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-14.47975 -14.39859 -14.36384 -10.27729 -10.26481 -10.26066 -10.26062 -10.25437 -10.25420 -10.25077 -10.24720 -10.24525 -10.24419 -10.24176 -10.24090 -10.24075 -10.22977 -10.20100 -10.19428 -10.18680 -10.17053 -1.22350 -1.08558 -1.03617 -0.99984 -0.98795 -0.98024 -0.95844 -0.89312 -0.86640 -0.81163 -0.80947 -0.79353 -0.77769 -0.75348 -0.73393 -0.71148 -0.69989 -0.68961 -0.65762 -0.65442 -0.63823 -0.62493 -0.58122 -0.56558 -0.55797 -0.53975 -0.53490 -0.52683 -0.51804 -0.51108 -0.50417 -0.49713 -0.49274 -0.48417 -0.47159 -0.47023 -0.46353 -0.45379 -0.45154 -0.44222 -0.43949 -0.43353 -0.42370 -0.41760 -0.41501 -0.40996 -0.40531 -0.40051 -0.39503 -0.39314 -0.38607 -0.38301 -0.38019 -0.37352 -0.37056 -0.36738 -0.35649 -0.35238 -0.34204 -0.33278 -0.31471 -0.27773 -0.24824 -0.23586 -0.21915 -0.21060 -0.20333 -0.20092 -0.18878</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="395">-0.04025 -0.01731 0.01943 0.03316 0.06592 0.06839 0.07497 0.08817 0.09637 0.10325 0.10506 0.11287 0.11969 0.12340 0.12879 0.13104 0.13485 0.14038 0.14518 0.14862 0.15731 0.16008 0.16084 0.16539 0.17042 0.17273 0.17906 0.18074 0.18667 0.19090 0.19212 0.20042 0.20567 0.21454 0.22441 0.22780 0.23388 0.24118 0.24811 0.25338 0.27176 0.28764 0.29740 0.32032 0.33634 0.34888 0.36547 0.37808 0.39211 0.40756 0.43095 0.43814 0.45153 0.45599 0.46934 0.48174 0.48483 0.48661 0.49534 0.49815 0.50427 0.50594 0.51488 0.52525 0.53026 0.53533 0.54024 0.54497 0.54949 0.56767 0.57570 0.58049 0.58311 0.58566 0.59347 0.60367 0.61364 0.61890 0.62701 0.63574 0.64000 0.64949 0.65386 0.66259 0.67061 0.68056 0.68652 0.69408 0.69657 0.70140 0.71090 0.72104 0.72477 0.73791 0.74581 0.75686 0.76070 0.76808 0.78238 0.78519 0.79010 0.79445 0.80142 0.80895 0.82134 0.82397 0.82891 0.83753 0.84077 0.84704 0.85427 0.85739 0.86344 0.86628 0.87394 0.87715 0.88266 0.88580 0.90081 0.90431 0.90882 0.91255 0.91997 0.92657 0.93117 0.93369 0.94269 0.95005 0.95548 0.96734 0.97533 0.97968 0.99440 1.00357 1.01856 1.03137 1.04412 1.05514 1.06088 1.07724 1.10483 1.10796 1.12175 1.13321 1.14008 1.15633 1.17524 1.17794 1.19389 1.20343 1.21072 1.21320 1.23195 1.23977 1.24619 1.25853 1.26717 1.27759 1.29666 1.31377 1.33375 1.34530 1.35165 1.36172 1.36573 1.37807 1.38297 1.39995 1.40441 1.41547 1.42139 1.42357 1.43381 1.44743 1.46877 1.47320 1.48475 1.48995 1.50751 1.51726 1.54290 1.55352 1.55626 1.57440 1.60067 1.61209 1.61627 1.62764 1.64461 1.66149 1.66946 1.69079 1.71360 1.71627 1.72984 1.73408 1.73627 1.74299 1.75901 1.75953 1.78225 1.78608 1.79058 1.79807 1.80231 1.81128 1.81492 1.82652 1.83183 1.83813 1.84546 1.85448 1.85953 1.86394 1.87021 1.87533 1.88567 1.89063 1.89095 1.90017 1.90446 1.90926 1.92628 1.93285 1.94072 1.94931 1.95614 1.95872 1.96537 1.97214 1.98133 1.99040 1.99205 1.99667 2.00223 2.00956 2.01926 2.02684 2.03445 2.04125 2.04763 2.05069 2.05418 2.06774 2.07129 2.09503 2.09809 2.09984 2.10815 2.11000 2.12465 2.12800 2.13401 2.14511 2.14874 2.16532 2.17348 2.17932 2.19919 2.20600 2.21483 2.23578 2.25679 2.26684 2.27256 2.28565 2.28753 2.30061 2.30799 2.31279 2.32563 2.33722 2.33962 2.34722 2.35978 2.37435 2.37755 2.39774 2.40640 2.41223 2.42303 2.42958 2.46094 2.46536 2.46789 2.48654 2.48731 2.50260 2.50967 2.51694 2.52521 2.53562 2.54620 2.55507 2.56755 2.57583 2.58739 2.59916 2.60753 2.61455 2.62839 2.63148 2.64578 2.66341 2.67064 2.67918 2.69340 2.69643 2.70284 2.70530 2.71212 2.72262 2.73836 2.75123 2.75402 2.76593 2.77540 2.77859 2.78474 2.80273 2.81503 2.82094 2.83386 2.83942 2.84313 2.86346 2.87442 2.88477 2.89807 2.90330 2.91948 2.92647 2.94054 2.94704 2.95291 2.95769 2.97114 2.99748 3.02221 3.03704 3.06208 3.08011 3.12235 3.14366 3.15500 3.16136 3.20637 3.21536 3.22052 3.24733 3.26042 3.27639 3.28506 3.28834 3.30781 3.32038 3.36316 3.37797 3.40948 3.44363 3.44777 3.45801 3.46245 3.46952 3.49041 3.50267 3.54009 3.61297 3.66757 3.90967 4.00118 4.03302 4.11293 4.12987 4.14249 4.16189 4.22319 4.25905 4.35205 4.36454 4.42123 4.43600 4.44130 4.47642 4.51436 4.52074 4.55173 4.60865 4.64713 4.66387 4.69575 4.71414 4.85853 4.99493 5.72525</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">F O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.306478 -0.552970 -0.591250 -0.649619 -0.669808 -0.521233 -0.560813 -0.449451 -0.057573 -0.063570 0.015670 0.158586 0.304381 0.325915 -0.077964 -0.073243 0.022330 0.018450 0.337855 0.100647 -0.220126 -0.308274 0.343655 -0.193664 -0.100692 0.479844 0.364189 0.133889 0.159408 0.164358 0.133293 0.147039 0.180883 0.179164 0.179456 0.181338 0.140337 0.144207 0.135706 0.112410 0.127801 0.128125 0.128907 0.181559 0.185999 0.181327</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-55.0354 9.5788 -2.5449</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">55.9207</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-173.3426 -149.2300 -138.9208</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
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                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
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               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 24 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">19 14 17 23 26 26 9 10 12 11 13 20 15 16 24 27 15 28 29 16 30 31 17 22 32 14 19 14 18 33 34 35 36 37 38 21 23 21 25 39 40 41 42 43 25 44 45 46 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.359 1.3683 1.439 1.243 1.2554 1.2656 1.4583 1.4619 1.4125 1.4767 1.3891 1.3586 1.514 1.5137 1.5002 1.0261 1.5252 1.1005 1.0912 1.5233 1.0899 1.1032 1.5262 1.5324 1.0942 1.4033 1.4118 1.4131 1.4078 1.0912 1.0912 1.0907 1.0912 1.0959 1.0902 1.4032 1.4918 1.3753 1.3727 1.0847 1.083 1.0932 1.0929 1.094 1.4603 1.0891 1.0893 1.0892 1.5458</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">14 9 9 10 11 11 13 15 15 15 16 16 24 6 6 6 15 15 28 6 6 6 16 16 30 7 7 7 17 17 22 6 6 14 7 7 14 2 2 12 8 8 8 9 9 33 8 8 8 10 10 35 2 2 2 11 11 37 13 13 21 1 1 12 7 7 25 18 18 19 11 11 11 41 41 42 3 3 18 8 8 8 44 44 45 20 20 23 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">17 10 12 12 13 20 20 16 24 27 24 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 22 32 22 32 32 14 19 19 14 18 18 12 13 13 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 21 23 23 12 21 21 25 39 39 19 40 40 41 42 43 42 43 43 18 25 25 44 45 46 45 46 46 23 26 26 5 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">113.9204 112.3441 120.1139 117.5933 119.0843 121.1052 119.5142 110.7877 111.9847 107.3243 111.9355 107.2486 107.2695 109.2924 112.8652 109.8724 109.6338 107.641 107.3917 109.926 109.7072 111.7024 107.4532 110.0912 107.8454 107.2595 111.6916 106.9917 112.9065 107.9244 109.8153 119.2278 124.1994 116.5681 120.0744 119.3601 120.5521 117.9482 121.0665 120.9817 110.4345 106.4639 107.2251 111.4042 111.3301 109.7843 110.5708 107.2898 106.4722 111.6117 110.8712 109.8356 110.8621 109.2525 105.902 110.5192 110.8722 109.3142 118.6401 121.7852 119.5746 117.9684 118.6246 123.4023 125.8297 116.2537 117.9159 119.8461 119.2097 120.9363 111.0487 110.5821 109.8421 108.5802 108.4169 108.2956 118.827 126.4036 114.7691 108.6479 108.4649 108.5886 110.3835 110.2829 110.4136 118.7254 115.5351 125.7341 126.879 118.0197 115.0986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="138">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">17 17 14 14 14 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 13 13 13 20 20 20 11 11 20 20 11 11 13 13 16 16 16 24 24 24 27 27 27 15 15 15 24 24 24 27 27 27 15 15 15 16 16 16 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 22 22 22 32 32 32 7 7 7 17 17 17 32 32 32 6 6 19 19 6 6 14 14 7 7 18 18 7 7 14 14 13 13 23 23 13 13 21 21 1 1 12 12 7 7 39 39 3 3 18 18 20 20 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">14 14 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 14 14 14 14 19 19 19 19 14 14 14 14 18 18 18 18 21 21 21 21 23 23 23 23 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">12 13 11 37 38 15 28 29 15 28 29 16 30 31 16 30 31 14 19 14 19 17 22 32 17 22 32 14 18 14 18 25 39 25 39 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 44 45 46 44 45 46 44 45 46 8 33 34 8 33 34 8 33 34 8 35 36 8 35 36 8 35 36 2 37 38 2 37 38 2 37 38 41 42 43 41 42 43 41 42 43 2 13 2 13 1 21 1 21 2 12 2 12 21 23 21 23 19 40 19 40 3 25 3 25 18 40 18 40 23 26 23 26 20 26 20 26 4 5 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">-157.0342 23.6509 -54.1375 67.8977 -174.4706 -60.9242 61.35 -178.8248 154.2573 -83.4685 36.3568 60.348 178.2994 -62.1685 -153.8717 -35.9203 83.6117 -147.7995 31.3773 69.1637 -111.6595 -34.4742 89.7359 -150.0637 151.8088 -83.9812 36.2192 5.9479 -172.7263 179.7665 1.0923 173.7045 -6.5989 0.0141 179.7107 -54.7748 66.3036 -176.2351 179.4811 -59.4405 58.0208 62.0107 -176.9109 -59.4496 53.936 175.8626 -66.5805 179.7076 -58.3657 59.1912 -62.8961 59.0305 176.5874 -57.5103 62.5055 -177.4769 177.3767 -62.6075 57.4101 59.993 -179.9913 -59.9737 57.2794 -60.8128 176.2749 -66.9129 174.9948 52.0826 176.5701 58.4778 -64.4344 -55.7672 -175.116 62.087 -175.1058 65.5453 -57.2516 67.6971 -51.6518 -174.4488 58.101 -63.1913 175.4317 -65.3658 173.3419 51.9649 173.0694 51.7772 -69.5998 -63.7829 56.828 176.2997 57.1964 177.8073 -62.721 177.6866 -61.7025 57.7692 -1.2047 178.1108 179.5565 -1.1279 2.6388 -178.1639 -178.1644 1.0329 1.4437 -177.8504 -179.8981 0.8078 178.366 -1.5129 -0.3017 179.8194 0.1803 179.17 -179.938 -0.9483 -178.9856 0.8236 1.1365 -179.0543 178.6196 -0.3523 -0.5728 -179.5446 -0.6899 -179.8934 179.618 0.4146 -179.9592 -0.8447 0.2485 179.363 174.3169 -5.136 -4.8225 175.7246</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="138">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="132">0.00180 0.00245 0.00272 0.00434 0.00517 0.00555 0.00642 0.00796 0.00837 0.00845 0.00923 0.01079 0.01410 0.01543 0.01617 0.01793 0.01862 0.01918 0.02004 0.02083 0.02392 0.02498 0.02633 0.02850 0.03102 0.03886 0.03913 0.03931 0.04052 0.04340 0.04417 0.04443 0.04483 0.04493 0.04536 0.04713 0.04815 0.04823 0.04865 0.05031 0.05347 0.05897 0.06129 0.06477 0.06906 0.07099 0.07463 0.07796 0.08653 0.08802 0.09116 0.09324 0.09952 0.10079 0.11428 0.11882 0.11921 0.12052 0.12389 0.12535 0.13335 0.14898 0.15373 0.15493 0.17041 0.17221 0.17581 0.18117 0.18218 0.18522 0.18782 0.19001 0.19408 0.19857 0.20408 0.20731 0.21147 0.21493 0.22127 0.22301 0.23190 0.24568 0.25444 0.25598 0.25836 0.25956 0.26575 0.27550 0.28159 0.28911 0.29951 0.30325 0.31029 0.31541 0.31685 0.32831 0.33302 0.33582 0.33752 0.34047 0.34191 0.34277 0.34665 0.34763 0.34871 0.35015 0.35094 0.35205 0.35243 0.35366 0.35386 0.35404 0.35515 0.35906 0.36221 0.37253 0.37465 0.38692 0.39421 0.40615 0.41904 0.42223 0.42348 0.43825 0.47501 0.48778 0.50230 0.51779 0.54635 0.56940 0.74446 0.75305</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 69.87 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00001489 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="278">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="278">2.56815 2.58566 2.71928 2.34897 2.37242 2.39158 2.75587 2.76258 2.66920 2.79064 2.62502 2.56743 2.86100 2.86042 2.83499 1.93914 2.88227 2.07960 2.06208 2.87867 2.05961 2.08478 2.88419 2.89585 2.06778 2.65190 2.66797 2.67035 2.66042 2.06216 2.06202 2.06118 2.06213 2.07102 2.06011 2.65165 2.81905 2.59898 2.59403 2.04974 2.04664 2.06590 2.06530 2.06744 2.75948 2.05811 2.05852 2.05830 2.92111 1.98829 1.96077 2.09638 2.05239 2.07841 2.11368 2.08592 1.93361 1.95450 1.87316 1.95364 1.87184 1.87221 1.90751 1.96987 1.91763 1.91347 1.87869 1.87434 1.91857 1.91475 1.94958 1.87541 1.92145 1.88226 1.87203 1.94939 1.86736 1.97059 1.88364 1.91664 2.08092 2.16769 2.03450 2.09569 2.08323 2.10403 2.05859 2.11301 2.11153 1.92745 1.85814 1.87143 1.94437 1.94308 1.91610 1.92982 1.87256 1.85829 1.94799 1.93507 1.91699 1.93491 1.90682 1.84834 1.92892 1.93508 1.90789 2.07066 2.12555 2.08697 2.05894 2.07039 2.15378 2.19614 2.02901 2.05802 2.09171 2.08060 2.11074 1.93817 1.93002 1.91711 1.89508 1.89223 1.89011 2.07392 2.20616 2.00310 1.89626 1.89307 1.89523 1.92656 1.92480 1.92708 2.07215 2.01647 2.19447 2.21446 2.05983 2.00885 -2.74076 0.41279 -0.94488 1.18504 -3.04509 -1.06333 1.07076 -3.12108 2.69230 -1.45680 0.63455 1.05327 3.11191 -1.08505 -2.68557 -0.62693 1.45930 -2.57959 0.54764 1.20713 -1.94883 -0.60169 1.56619 -2.61911 2.64956 -1.46575 0.63215 0.10381 -3.01464 3.13752 0.01906 3.03172 -0.11517 0.00025 3.13654 -0.95600 1.15722 -3.07588 3.13254 -1.03743 1.01265 1.08229 -3.08768 -1.03759 0.94136 3.06938 -1.16205 3.13649 -1.01867 1.03308 -1.09774 1.03028 3.08203 -1.00374 1.09093 -3.09756 3.09581 -1.09271 1.00199 1.04708 -3.14144 -1.04674 0.99971 -1.06138 3.07658 -1.16785 3.05424 0.90901 3.08173 1.02063 -1.12459 -0.97332 -3.05635 1.08362 -3.05617 1.14398 -0.99923 1.18154 -0.90149 -3.04471 1.01405 -1.10290 3.06186 -1.14085 3.02539 0.90696 3.02063 0.90368 -1.21475 -1.11322 0.99184 3.07701 0.99827 3.10332 -1.09469 3.10122 -1.07691 1.00826 -0.02103 3.10862 3.13385 -0.01969 0.04606 -3.10955 -3.10956 0.01803 0.02520 -3.10408 -3.13981 0.01410 3.11307 -0.02641 -0.00527 3.13844 0.00315 3.12711 -3.14051 -0.01655 -3.12389 0.01437 0.01984 -3.12509 3.11750 -0.00615 -0.01000 -3.13365 -0.01204 -3.13973 3.13493 0.00724 -3.14088 -0.01474 0.00434 3.13047 3.04240 -0.08964 -0.08417 3.06697</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000001 0.000000 0.000076 0.000015</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.351342e-11</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 4.748609 0.000000 4.986058 6.033720 0.000000 7.757043 7.485885 2.899464 0.000000 8.479121 6.836994 4.342604 2.254949 0.000000 2.843802 2.734516 6.440227 8.699215 8.687090 0.000000 5.510523 2.815592 4.116226 4.817288 4.026823 4.855737 0.000000 5.012189 4.864893 9.279316 11.561357 11.435279 2.868046 7.477459 0.000000 2.735940 4.085625 7.117675 9.576284 9.782613 1.458346 6.083415 2.496173 0.000000 3.806112 3.033395 7.306951 9.464086 9.285788 1.461896 5.409919 2.496411 2.425885 0.000000 6.362847 2.442202 5.587699 6.060301 4.855563 5.033024 1.476745 7.297445 6.328937 5.398131 0.000000 2.374828 2.375148 5.049472 7.294318 7.374974 1.412481 3.714950 4.279609 2.487740 2.458686 4.218593 0.000000 4.121581 2.421668 3.639783 5.181571 4.955240 3.731885 1.389103 6.509953 4.882971 4.443513 2.470767 2.451063 0.000000 3.632213 1.368274 4.807229 6.585310 6.313093 2.429022 2.427706 5.123366 3.702867 3.122402 2.818903 1.403326 1.413087 0.000000 4.249927 4.668303 8.537228 10.875086 10.899504 2.433699 7.044520 1.513974 1.525233 2.889513 7.007245 3.723968 5.995699 4.691799 0.000000 5.024441 3.772367 8.705859 10.782703 10.455451 2.444500 6.469294 1.513667 2.896143 1.523327 6.172248 3.712417 5.645240 4.248740 2.491977 0.000000 5.928481 1.438982 6.258764 7.192466 6.160013 4.113808 2.418194 6.095890 5.504909 4.161478 1.526248 3.616478 2.732375 2.353615 6.050475 4.840752 0.000000 3.637474 3.704243 2.357685 4.458150 4.852770 4.263054 2.414390 7.130477 5.159365 5.115106 3.759900 2.851166 1.407834 2.449757 6.480552 6.452586 4.122348 0.000000 1.359005 3.642688 4.161322 6.743713 7.250545 2.496019 4.151613 5.196554 3.011614 3.531519 5.037522 1.411827 2.762769 2.394755 4.485393 4.863217 4.718195 2.404437 0.000000 6.288351 4.174001 3.609012 3.596172 2.678061 6.073612 1.358625 8.775854 7.232454 6.670393 2.469744 4.824534 2.373806 3.665870 8.282087 7.795177 3.659366 2.749131 4.962015 0.000000 2.351430 4.166922 2.786868 5.434039 6.156849 3.760715 3.686295 6.542562 4.357355 4.724069 4.884066 2.454107 2.417571 2.798741 5.810713 6.102763 4.939044 1.403193 1.375320 4.151810 0.000000 6.876379 3.026938 6.223781 6.584335 5.375701 5.442520 2.490369 7.527816 6.545141 6.029294 1.532419 4.765021 3.297699 3.499600 7.048461 6.578041 2.549203 4.477658 5.608032 3.250926 5.514382 0.000000 4.853007 4.955368 1.243024 2.990929 3.747628 5.754721 2.875438 8.622219 6.612311 6.573193 4.347217 4.342774 2.533746 3.828082 7.946985 7.921636 5.071022 1.491777 3.765140 2.437911 2.502124 5.034063 0.000000 6.462023 5.910315 10.692596 12.893406 12.645837 4.262070 8.639992 1.500214 3.841431 3.840388 8.274902 5.666472 7.783791 6.377891 2.498662 2.497682 7.041965 8.502167 6.642933 9.969807 7.977116 8.356852 9.990638 0.000000 6.103589 5.087726 2.414933 2.406009 2.377132 6.510898 2.431791 9.336353 7.528409 7.220606 3.767079 5.142266 2.848115 4.260927 8.738400 8.477819 4.814920 2.486574 4.890528 1.372699 3.781728 4.452251 1.460254 10.625789 0.000000 7.514418 6.544535 3.111183 1.255433 1.265571 8.056277 3.776910 10.880851 9.054629 8.749318 4.916079 6.684191 4.383225 5.793280 10.269705 10.004605 6.109931 3.966936 6.361419 2.470444 5.164683 5.483627 2.675510 12.161899 1.545783 0.000000 4.874439 5.456173 9.398557 11.812428 11.821647 3.200212 7.941681 1.026146 2.687078 2.694126 7.895840 4.549472 6.882589 5.545497 2.066478 2.065258 6.678710 7.360189 5.268963 9.199254 6.633047 8.256331 8.839095 2.053687 9.657129 11.199949 0.000000 2.453349 4.868088 7.275060 9.894836 10.271412 2.141265 6.708630 2.794202 1.100477 2.739291 7.090026 2.995213 5.425575 4.341936 2.159942 3.331815 6.235836 5.502374 3.155393 7.792477 4.502123 7.450173 6.913374 4.169563 7.957187 9.465578 2.558240 0.000000 2.592331 4.358062 6.740037 9.204694 9.533206 2.097474 6.017132 3.424222 1.091208 3.368153 6.370249 2.639621 4.805017 3.807316 2.127402 3.872095 5.784627 4.931086 2.877935 7.071746 4.085416 6.414792 6.307217 4.618300 7.269280 8.754033 3.679096 1.766256 0.000000 4.337363 2.456310 7.082148 9.002640 8.632672 2.097522 4.777515 3.420486 3.364771 1.089899 4.658614 2.590006 4.000122 2.763949 3.856970 2.122339 3.320017 4.850775 3.762324 6.042047 4.737610 5.466477 6.236643 4.611891 6.708445 8.200644 3.686813 3.738184 4.181481 0.000000 3.650758 3.953812 7.448389 9.756484 9.747491 2.132371 6.045211 2.809345 2.730594 1.103218 6.202953 2.950131 4.987220 3.807728 3.336039 2.166151 4.994337 5.435534 3.662708 7.219445 4.856759 6.960765 6.850502 4.187026 7.625741 9.132957 2.581279 2.583030 3.726680 1.772545 0.000000 7.290074 3.363653 6.039393 6.068363 4.533393 5.999637 2.079069 8.188816 7.342420 6.213299 1.094221 5.185219 3.298481 3.784731 8.005509 6.970849 2.134176 4.471042 5.954533 2.593469 5.692783 2.163900 4.806873 9.130541 3.955089 4.847561 8.769955 8.065505 7.432010 5.365271 6.968806 0.000000 4.820611 4.364258 8.648429 10.797030 10.665841 2.710785 6.787743 2.102235 2.175313 3.284581 6.588605 3.881155 5.883694 4.587028 1.091246 2.734805 5.704288 6.519892 4.808519 8.044421 6.038261 6.431585 7.959074 2.690278 8.612676 10.121478 2.938355 3.076297 2.467820 4.059270 3.996466 7.593969 0.000000 4.668669 5.725820 9.189989 11.627873 11.780605 3.391018 8.005388 2.112154 2.174338 3.863581 8.027653 4.598240 6.908032 5.661563 1.091176 3.416083 7.122038 7.264266 5.146366 9.202954 6.463967 8.001644 8.701079 2.690649 9.576902 11.094304 2.366215 2.462813 2.505492 4.881693 4.123056 9.045045 1.785376 0.000000 5.819204 4.473305 9.448733 11.477937 11.077635 3.400994 7.136705 2.112402 3.864842 2.175809 6.771622 4.578802 6.387151 5.033855 3.416114 1.090727 5.336363 7.218176 5.691707 8.452048 6.898743 7.294273 8.657958 2.693054 9.169678 10.674267 2.362889 4.110428 4.890894 2.511506 2.471155 7.459562 3.716188 4.205324 0.000000 5.527995 3.378682 8.821651 10.707228 10.209768 2.725099 6.184802 2.102066 3.300756 2.166969 5.683754 3.874613 5.525911 4.131207 2.737253 1.091230 4.384425 6.496360 5.171655 7.539698 6.327940 5.908974 7.938012 2.687197 8.349120 9.853218 2.937425 4.000708 4.089492 2.446788 3.076531 6.481974 2.526133 3.716457 1.785558 0.000000 5.993881 2.076472 6.223786 7.164785 6.163748 4.365601 2.693010 6.336729 5.818175 4.155316 2.168667 3.828682 2.945710 2.684717 6.460026 4.983157 1.095935 4.196741 4.819154 3.789730 4.990027 3.494070 5.082697 7.351986 4.849591 6.105800 6.786467 6.393836 6.217020 3.166286 4.805226 2.421733 6.273377 7.537311 5.316838 4.718655 0.000000 6.749796 2.029474 7.321786 8.135969 6.932754 4.603763 3.380236 6.140304 5.936257 4.496182 2.168757 4.386131 3.776035 3.244922 6.222635 4.844875 1.090164 5.177970 5.609357 4.552388 5.949180 2.750269 6.123113 6.881466 5.786749 7.008469 6.818521 6.735045 6.274931 3.661476 5.411977 2.539892 5.757655 7.298174 5.247126 4.210388 1.783214 0.000000 7.345773 4.766158 4.509166 3.829860 2.249807 6.934771 2.079935 9.535969 8.138864 7.448559 2.620738 5.760458 3.335232 4.506694 9.096759 8.481379 3.977298 3.833156 6.007821 1.084676 5.235349 3.274984 3.417825 10.656253 2.110685 2.583969 10.012980 8.750002 7.999468 6.737758 8.050582 2.334365 8.781061 10.046642 9.090557 8.137244 4.117967 4.699451 0.000000 2.596608 5.249826 2.461379 5.332701 6.435724 4.638153 4.560290 7.305096 5.021735 5.596203 5.851887 3.432536 3.398520 3.881680 6.519735 6.986495 5.990703 2.150621 2.143817 4.790597 1.083035 6.459020 2.691193 8.756384 4.129541 5.316689 7.297196 4.998106 4.664977 5.683843 5.586891 6.605500 6.830114 7.053257 7.766111 7.287078 5.992590 7.015395 5.865838 0.000000 6.204762 2.713856 6.130916 6.884570 5.991078 4.750904 2.791441 6.803718 5.710051 5.518064 2.178728 4.162313 3.141208 3.089574 6.179157 6.016804 2.794509 4.253333 5.020775 3.709811 5.077723 1.093229 5.012738 7.631474 4.724168 5.896361 7.555158 6.663701 5.491272 5.133680 6.479727 3.077533 5.525629 7.081441 6.841416 5.345034 3.824375 3.041389 3.991478 6.029698 0.000000 7.391783 3.992211 6.041525 6.011851 4.728636 6.282206 2.730754 8.493020 7.322216 6.974822 2.172625 5.463144 3.700287 4.221170 7.908984 7.598188 3.493090 4.653149 6.107303 3.028805 5.795129 1.092908 4.903712 9.350262 4.131598 4.929171 9.203519 8.205784 7.073818 6.433315 7.865102 2.518113 7.293061 8.817738 8.343429 6.954118 4.320851 3.772673 2.866450 6.632645 1.775105 0.000000 7.704322 3.458601 7.298551 7.547078 6.149961 5.957986 3.429383 7.719204 7.062582 6.386819 2.164108 5.485207 4.250788 4.245605 7.363412 6.720112 2.819309 5.505483 6.473122 4.184994 6.502551 1.094043 6.095944 8.383933 5.453214 6.403436 8.517305 8.013812 7.014342 5.781970 7.377817 2.482541 6.655673 8.329070 7.354942 5.929385 3.780201 2.580965 4.035248 7.480380 1.774205 1.772591 0.000000 6.709943 6.752731 11.178533 13.491702 13.374169 4.847257 9.406749 2.116995 4.112308 4.610292 9.126693 6.244332 8.472138 7.091157 2.704208 3.429004 7.960749 9.075524 7.070194 10.711233 8.426130 9.142487 10.560064 1.089105 11.286365 12.825412 2.376855 4.309799 4.764692 5.490726 4.834749 10.028575 3.012314 2.436497 3.668857 3.682979 8.297949 7.851604 11.443204 9.120255 8.343284 10.094267 9.215292 0.000000 6.837730 5.654339 10.757675 12.800975 12.417749 4.415192 8.408031 2.114816 4.140683 4.134923 7.900923 5.754281 7.675294 6.281216 2.741692 2.741434 6.725427 8.509612 6.848197 9.747973 8.124305 7.824118 9.975980 1.089320 10.497023 12.010270 2.945259 4.708053 4.782163 4.766674 4.719795 8.748083 2.476914 3.062844 3.067656 2.474368 7.165484 6.444819 10.362313 8.970090 7.095628 8.815224 7.751907 1.788633 0.000000 7.081932 6.336563 11.269443 13.436307 13.115315 4.849539 9.103564 2.116312 4.609409 4.113192 8.681576 6.237614 8.295676 6.886017 3.429418 2.701422 7.341420 9.059255 7.245396 10.443796 8.571083 8.885612 10.544375 1.089206 11.140833 12.672127 2.375895 4.814529 5.495035 4.763779 4.329748 9.456312 3.684742 3.667385 2.437240 3.006162 7.530397 7.119434 11.096968 9.363056 8.255903 9.919648 8.853928 1.787447 1.789042 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4632598 0.1090142 0.0920524</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1262.97238508</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">139 vectors produced by pass  0 Test12= 3.75D-14 1.00D-09 XBig12= 3.44D+02 9.46D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    52 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  1 Test12= 3.75D-14 1.00D-09 XBig12= 7.82D+01 1.15D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  2 Test12= 3.75D-14 1.00D-09 XBig12= 5.61D-01 6.05D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  3 Test12= 3.75D-14 1.00D-09 XBig12= 2.25D-03 4.66D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  4 Test12= 3.75D-14 1.00D-09 XBig12= 5.93D-06 1.88D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">98 vectors produced by pass  5 Test12= 3.75D-14 1.00D-09 XBig12= 7.33D-09 5.85D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">27 vectors produced by pass  6 Test12= 3.75D-14 1.00D-09 XBig12= 7.88D-12 2.07D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 3.75D-14 1.00D-09 XBig12= 7.55D-15 8.27D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 3.75D-14 1.00D-09 XBig12= 2.72D-16 1.16D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   820 with   141 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      301.83 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT38718.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-17T00:03:47.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-14.47975 -14.39859 -14.36384 -10.27729 -10.26481 -10.26066 -10.26062 -10.25437 -10.25420 -10.25077 -10.24720 -10.24525 -10.24419 -10.24176 -10.24090 -10.24075 -10.22977 -10.20100 -10.19428 -10.18680 -10.17053 -1.22350 -1.08558 -1.03617 -0.99984 -0.98795 -0.98024 -0.95844 -0.89312 -0.86640 -0.81163 -0.80947 -0.79353 -0.77769 -0.75348 -0.73393 -0.71148 -0.69989 -0.68961 -0.65762 -0.65442 -0.63823 -0.62493 -0.58122 -0.56558 -0.55797 -0.53975 -0.53490 -0.52683 -0.51804 -0.51108 -0.50417 -0.49713 -0.49274 -0.48417 -0.47159 -0.47023 -0.46353 -0.45379 -0.45154 -0.44222 -0.43949 -0.43353 -0.42370 -0.41760 -0.41501 -0.40996 -0.40531 -0.40051 -0.39503 -0.39314 -0.38607 -0.38301 -0.38019 -0.37352 -0.37056 -0.36738 -0.35649 -0.35238 -0.34204 -0.33278 -0.31471 -0.27773 -0.24824 -0.23586 -0.21915 -0.21060 -0.20333 -0.20092 -0.18878</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="395">-0.04025 -0.01731 0.01943 0.03316 0.06592 0.06839 0.07497 0.08817 0.09637 0.10325 0.10506 0.11287 0.11969 0.12340 0.12879 0.13104 0.13485 0.14038 0.14518 0.14862 0.15731 0.16008 0.16084 0.16539 0.17042 0.17273 0.17906 0.18074 0.18667 0.19090 0.19212 0.20042 0.20567 0.21454 0.22441 0.22780 0.23388 0.24118 0.24811 0.25338 0.27176 0.28764 0.29740 0.32032 0.33634 0.34888 0.36547 0.37808 0.39211 0.40756 0.43095 0.43814 0.45153 0.45599 0.46934 0.48174 0.48483 0.48661 0.49534 0.49815 0.50427 0.50594 0.51489 0.52525 0.53026 0.53533 0.54024 0.54497 0.54949 0.56767 0.57570 0.58049 0.58311 0.58566 0.59347 0.60367 0.61364 0.61890 0.62701 0.63574 0.64000 0.64949 0.65386 0.66259 0.67061 0.68056 0.68652 0.69408 0.69657 0.70140 0.71090 0.72104 0.72477 0.73791 0.74581 0.75686 0.76070 0.76808 0.78238 0.78519 0.79010 0.79445 0.80142 0.80895 0.82134 0.82397 0.82891 0.83753 0.84077 0.84704 0.85427 0.85739 0.86344 0.86628 0.87394 0.87715 0.88266 0.88580 0.90081 0.90431 0.90882 0.91255 0.91997 0.92657 0.93117 0.93369 0.94269 0.95005 0.95548 0.96734 0.97533 0.97968 0.99440 1.00357 1.01856 1.03137 1.04412 1.05514 1.06088 1.07724 1.10483 1.10796 1.12175 1.13321 1.14008 1.15633 1.17524 1.17794 1.19389 1.20343 1.21072 1.21320 1.23195 1.23977 1.24619 1.25853 1.26717 1.27759 1.29666 1.31377 1.33375 1.34530 1.35165 1.36172 1.36573 1.37807 1.38297 1.39995 1.40441 1.41547 1.42139 1.42357 1.43381 1.44743 1.46877 1.47320 1.48475 1.48995 1.50751 1.51726 1.54290 1.55352 1.55626 1.57440 1.60067 1.61209 1.61627 1.62764 1.64461 1.66149 1.66946 1.69079 1.71360 1.71627 1.72984 1.73408 1.73627 1.74299 1.75901 1.75953 1.78225 1.78608 1.79058 1.79807 1.80231 1.81128 1.81492 1.82652 1.83183 1.83813 1.84546 1.85448 1.85953 1.86394 1.87021 1.87533 1.88567 1.89063 1.89095 1.90017 1.90446 1.90926 1.92628 1.93285 1.94072 1.94931 1.95614 1.95872 1.96537 1.97214 1.98133 1.99040 1.99205 1.99667 2.00223 2.00956 2.01926 2.02684 2.03445 2.04125 2.04763 2.05069 2.05418 2.06774 2.07129 2.09503 2.09809 2.09984 2.10815 2.11000 2.12465 2.12800 2.13401 2.14511 2.14874 2.16532 2.17348 2.17932 2.19919 2.20600 2.21483 2.23578 2.25679 2.26684 2.27256 2.28565 2.28753 2.30061 2.30799 2.31279 2.32563 2.33722 2.33962 2.34722 2.35978 2.37435 2.37755 2.39774 2.40640 2.41223 2.42303 2.42958 2.46094 2.46536 2.46789 2.48654 2.48731 2.50260 2.50967 2.51694 2.52521 2.53562 2.54620 2.55507 2.56755 2.57583 2.58739 2.59916 2.60753 2.61455 2.62839 2.63148 2.64578 2.66341 2.67064 2.67918 2.69340 2.69643 2.70284 2.70530 2.71212 2.72262 2.73836 2.75123 2.75402 2.76593 2.77540 2.77859 2.78474 2.80273 2.81503 2.82094 2.83386 2.83942 2.84313 2.86346 2.87442 2.88477 2.89807 2.90330 2.91948 2.92647 2.94054 2.94704 2.95291 2.95769 2.97114 2.99747 3.02221 3.03704 3.06208 3.08011 3.12235 3.14366 3.15500 3.16136 3.20637 3.21536 3.22052 3.24733 3.26042 3.27639 3.28506 3.28834 3.30781 3.32038 3.36316 3.37797 3.40948 3.44363 3.44777 3.45801 3.46245 3.46952 3.49041 3.50267 3.54009 3.61297 3.66757 3.90967 4.00118 4.03302 4.11293 4.12987 4.14249 4.16189 4.22319 4.25905 4.35205 4.36454 4.42123 4.43600 4.44130 4.47642 4.51436 4.52074 4.55173 4.60865 4.64713 4.66387 4.69575 4.71414 4.85853 4.99493 5.72525</array>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">F O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.306478 -0.552970 -0.591251 -0.649620 -0.669808 -0.521232 -0.560811 -0.449451 -0.057573 -0.063570 0.015670 0.158586 0.304381 0.325916 -0.077964 -0.073243 0.022330 0.018449 0.337855 0.100647 -0.220126 -0.308274 0.343655 -0.193664 -0.100692 0.479844 0.364189 0.133889 0.159408 0.164358 0.133293 0.147039 0.180883 0.179164 0.179456 0.181338 0.140337 0.144207 0.135706 0.112410 0.127801 0.128125 0.128907 0.181559 0.185999 0.181327</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">F O O O O N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.306478 -0.552970 -0.591251 -0.649620 -0.669808 -0.521232 -0.560811 -0.085262 0.235724 0.234081 0.162709 0.158586 0.304381 0.325916 0.282083 0.287551 0.306873 0.018449 0.337855 0.236354 -0.107716 0.076559 0.343655 0.355220 -0.100692 0.479844</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">403.514 -7.257 328.658 4.556 -28.112 173.305</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">426.400 -18.147 419.835 5.133 -38.737 203.237</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-3.8157 0.0006 0.0006 0.0008 4.9516 9.4177 27.5826 39.7099 44.5786</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
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