<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 11s6p2d1f 14s9p3d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s5p3d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="42">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C H H H O C H F F N N H S O C H H C C C C C H H O O C H H H C H H H N H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="42">1 1 1 1 1 1 1 2 2 2 3 1 2 4 4 5 5 2 6 3 1 2 2 1 1 1 1 1 2 2 3 3 1 2 2 2 1 2 2 2 5 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.275791"
                        y3="-2.061327"
                        z3="-0.257265"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.875852"
                        y3="-0.715783"
                        z3="-0.174364"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.785667"
                        y3="0.340739"
                        z3="-0.118124"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.129245"
                        y3="-0.025675"
                        z3="-0.150916"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.542868"
                        y3="-1.376297"
                        z3="-0.236774"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.627322"
                        y3="-2.415836"
                        z3="-0.290531"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.050778"
                        y3="-1.983288"
                        z3="-0.200305"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.461403"
                        y3="1.369806"
                        z3="-0.060529"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-5.607675"
                        y3="-1.578101"
                        z3="-0.260012"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.951435"
                        y3="-3.448182"
                        z3="-0.355435"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.182747"
                        y3="0.864091"
                        z3="-0.107179"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.9863"
                        y3="2.220588"
                        z3="-0.009808"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-5.962892"
                        y3="2.703562"
                        z3="0.013871"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-4.256621"
                        y3="2.692195"
                        z3="-1.06465"/>
                  <atom elementType="F"
                        id="a15"
                        x3="-4.281201"
                        y3="2.537542"
                        z3="1.119029"/>
                  <atom elementType="N"
                        id="a16"
                        x3="-0.480074"
                        y3="-0.717314"
                        z3="-0.150403"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-1.099241"
                        y3="-2.809305"
                        z3="-0.277431"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.988129"
                        y3="-3.820901"
                        z3="-0.278935"/>
                  <atom elementType="S"
                        id="a19"
                        x3="1.629902"
                        y3="-2.709323"
                        z3="-0.32034"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.36969"
                        y3="-4.122067"
                        z3="0.139345"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.418797"
                        y3="-1.689688"
                        z3="1.067144"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.651586"
                        y3="-1.383669"
                        z3="1.778416"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.092011"
                        y3="-2.424012"
                        z3="1.51672"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.206921"
                        y3="-0.563468"
                        z3="0.460307"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.694523"
                        y3="0.732446"
                        z3="0.368359"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.476778"
                        y3="1.744092"
                        z3="-0.2363"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.152248"
                        y3="0.054463"
                        z3="-0.583495"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.741845"
                        y3="1.385509"
                        z3="-0.711599"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.128014"
                        y3="-0.246535"
                        z3="-0.955035"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.396694"
                        y3="2.106719"
                        z3="-1.184043"/>
                  <atom elementType="O"
                        id="a31"
                        x3="1.406814"
                        y3="0.994279"
                        z3="0.802213"/>
                  <atom elementType="O"
                        id="a32"
                        x3="2.923092"
                        y3="2.968768"
                        z3="-0.308774"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.272301"
                        y3="1.855426"
                        z3="1.965491"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.826653"
                        y3="1.426625"
                        z3="2.805697"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.636496"
                        y3="2.85681"
                        z3="1.732349"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.206534"
                        y3="1.884793"
                        z3="2.195612"/>
                  <atom elementType="C"
                        id="a37"
                        x3="3.670443"
                        y3="4.032555"
                        z3="-0.925503"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.886649"
                        y3="3.796495"
                        z3="-1.972517"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.025277"
                        y3="4.908226"
                        z3="-0.870832"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.599884"
                        y3="4.220958"
                        z3="-0.378269"/>
                  <atom elementType="N"
                        id="a41"
                        x3="4.414483"
                        y3="-0.904804"
                        z3="-0.02375"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.142534"
                        y3="0.081602"
                        z3="0.067313"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
               </bondArray>
               <formula concise="C16H16F2N3O4S">
                  <atomArray count="16 16 2 3 4 1" elementType="C H F N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.2507063999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H16F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15,20-21H,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,33,5,6,28,27,3,21,4,1,2,24,26,25,12,7,14,15,41,17,16,20,32,31,11,19/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,22.1,26.3/rA:42C3C3C3C3C3C3C3HHHOCHFFNNHS3O1CHHC3C3C3C3C3HHOOCHHHCHHHN2H/rB:s1;s2;s3;s4;s1s5;;s3;s5;s6;s4;s11;s12;s12;s12;s2s7;s1s7;s17;s7;s19;s19;s21;s21;s21;s24;s25;;s26s27;s27;s28;s25;s26;s31;s33;s33;s33;s32;s37;s37;s37;s24s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1452</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PANTOPRAZOLE_2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">198</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1041</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2547.2206586658 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.593e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.379 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.155 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.571 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1452</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PANTOPRAZOLE_2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">198</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1041</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2569.9853346152 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.966e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.162 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.184 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.371 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="9">wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">6144</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.233018"
                              y3="-2.035578"
                              z3="-0.21388"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.82369"
                              y3="-0.702959"
                              z3="-0.187943"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.717497"
                              y3="0.358991"
                              z3="-0.153241"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.054677"
                              y3="0.006415"
                              z3="-0.145506"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.47935"
                              y3="-1.335144"
                              z3="-0.16942"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.581038"
                              y3="-2.377111"
                              z3="-0.204393"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.02236"
                              y3="-1.977173"
                              z3="-0.209091"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.383034"
                              y3="1.383981"
                              z3="-0.13976"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.543068"
                              y3="-1.52714"
                              z3="-0.162925"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.914927"
                              y3="-3.404768"
                              z3="-0.224643"/>
                        <atom elementType="O"
                              id="a11"
                              x3="-5.091873"
                              y3="0.901582"
                              z3="-0.118675"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.872175"
                              y3="2.249258"
                              z3="-0.10159"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-5.836394"
                              y3="2.748481"
                              z3="-0.070137"/>
                        <atom elementType="F"
                              id="a14"
                              x3="-4.181009"
                              y3="2.645832"
                              z3="-1.195658"/>
                        <atom elementType="F"
                              id="a15"
                              x3="-4.129254"
                              y3="2.610299"
                              z3="0.972397"/>
                        <atom elementType="N"
                              id="a16"
                              x3="-0.43471"
                              y3="-0.716157"
                              z3="-0.192268"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.068034"
                              y3="-2.791032"
                              z3="-0.235309"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.962349"
                              y3="-3.796445"
                              z3="-0.206118"/>
                        <atom elementType="S"
                              id="a19"
                              x3="1.63394"
                              y3="-2.712997"
                              z3="-0.330356"/>
                        <atom elementType="O"
                              id="a20"
                              x3="1.362734"
                              y3="-4.09964"
                              z3="0.133347"/>
                        <atom elementType="C"
                              id="a21"
                              x3="2.410319"
                              y3="-1.715807"
                              z3="1.039258"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.651087"
                              y3="-1.435403"
                              z3="1.763402"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.100658"
                              y3="-2.442271"
                              z3="1.465529"/>
                        <atom elementType="C"
                              id="a24"
                              x3="3.166535"
                              y3="-0.571604"
                              z3="0.43542"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.638144"
                              y3="0.709255"
                              z3="0.375294"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.392349"
                              y3="1.734344"
                              z3="-0.221216"/>
                        <atom elementType="C"
                              id="a27"
                              x3="5.071104"
                              y3="0.084458"
                              z3="-0.621923"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.644335"
                              y3="1.403486"
                              z3="-0.72064"/>
                        <atom elementType="H"
                              id="a29"
                              x3="6.04081"
                              y3="-0.197078"
                              z3="-1.014553"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.279165"
                              y3="2.139741"
                              z3="-1.190814"/>
                        <atom elementType="O"
                              id="a31"
                              x3="1.36285"
                              y3="0.947826"
                              z3="0.833244"/>
                        <atom elementType="O"
                              id="a32"
                              x3="2.827996"
                              y3="2.944646"
                              z3="-0.265349"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.25065"
                              y3="1.779008"
                              z3="2.006468"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.823628"
                              y3="1.338331"
                              z3="2.822506"/>
                        <atom elementType="H"
                              id="a35"
                              x3="1.603835"
                              y3="2.782923"
                              z3="1.786001"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.193716"
                              y3="1.798746"
                              z3="2.259661"/>
                        <atom elementType="C"
                              id="a37"
                              x3="3.561826"
                              y3="4.00819"
                              z3="-0.874793"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.764683"
                              y3="3.783443"
                              z3="-1.922616"/>
                        <atom elementType="H"
                              id="a39"
                              x3="2.919822"
                              y3="4.880016"
                              z3="-0.803305"/>
                        <atom elementType="H"
                              id="a40"
                              x3="4.494049"
                              y3="4.189391"
                              z3="-0.338266"/>
                        <atom elementType="N"
                              id="a41"
                              x3="4.361745"
                              y3="-0.886872"
                              z3="-0.069358"/>
                        <atom elementType="H"
                              id="a42"
                              x3="0.197407"
                              y3="0.079252"
                              z3="-0.020036"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a16 a42" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a32" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a41" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                     </bondArray>
                     <formula concise="C16H16F2N3O4S">
                        <atomArray count="16 16 2 3 4 1" elementType="C H F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">368.2507063999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C16H16F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15,20-21H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,33,5,6,28,27,3,21,4,1,2,24,26,25,12,7,14,15,41,17,16,20,32,31,11,19/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,22.1,26.3/rA:42C3C3C3C3C3C3C3HHHOCHFFNNHS3O1CHHC3C3C3C3C3HHOOCHHHCHHHN2H/rB:s1;s2;s3;s4;s1s5;;s3;s5;s6;s4;s11;s12;s12;s12;s2s7;s1s7;s17;s7;s19;s19;s21;s21;s21;s24;s25;;s26s27;s27;s28;s25;s26;s31;s33;s33;s33;s32;s37;s37;s37;s24s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.312493"
                              y3="-2.070935"
                              z3="-0.298003"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.976887"
                              y3="-0.735907"
                              z3="-0.165884"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.918493"
                              y3="0.271137"
                              z3="-0.055365"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.229185"
                              y3="-0.142588"
                              z3="-0.096857"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.580658"
                              y3="-1.4932"
                              z3="-0.237372"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.636351"
                              y3="-2.477372"
                              z3="-0.338171"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.118791"
                              y3="-1.900223"
                              z3="-0.245432"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.630592"
                              y3="1.303212"
                              z3="0.053682"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.631223"
                              y3="-1.738398"
                              z3="-0.262141"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.917412"
                              y3="-3.513833"
                              z3="-0.44142"/>
                        <atom elementType="O"
                              id="a11"
                              x3="-5.308071"
                              y3="0.686355"
                              z3="-0.010156"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-5.169157"
                              y3="2.033254"
                              z3="0.123681"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-6.162302"
                              y3="2.466827"
                              z3="0.177555"/>
                        <atom elementType="F"
                              id="a14"
                              x3="-4.498314"
                              y3="2.558859"
                              z3="-0.912719"/>
                        <atom elementType="F"
                              id="a15"
                              x3="-4.476978"
                              y3="2.345853"
                              z3="1.231847"/>
                        <atom elementType="N"
                              id="a16"
                              x3="-0.595576"
                              y3="-0.675356"
                              z3="-0.151907"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.111577"
                              y3="-2.759464"
                              z3="-0.347058"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.949645"
                              y3="-3.753869"
                              z3="-0.384473"/>
                        <atom elementType="S"
                              id="a19"
                              x3="1.556896"
                              y3="-2.552201"
                              z3="-0.359617"/>
                        <atom elementType="O"
                              id="a20"
                              x3="1.325004"
                              y3="-3.929538"
                              z3="0.071066"/>
                        <atom elementType="C"
                              id="a21"
                              x3="2.291737"
                              y3="-1.57687"
                              z3="1.008255"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.518349"
                              y3="-1.262507"
                              z3="1.699036"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.932222"
                              y3="-2.324159"
                              z3="1.469151"/>
                        <atom elementType="C"
                              id="a24"
                              x3="3.152939"
                              y3="-0.485682"
                              z3="0.436578"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.743573"
                              y3="0.828506"
                              z3="0.330036"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.61573"
                              y3="1.771359"
                              z3="-0.227468"/>
                        <atom elementType="C"
                              id="a27"
                              x3="5.16229"
                              y3="-0.007615"
                              z3="-0.495091"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.858246"
                              y3="1.332681"
                              z3="-0.636365"/>
                        <atom elementType="H"
                              id="a29"
                              x3="6.126323"
                              y3="-0.376199"
                              z3="-0.819311"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.57997"
                              y3="2.004002"
                              z3="-1.072381"/>
                        <atom elementType="O"
                              id="a31"
                              x3="1.47135"
                              y3="1.187511"
                              z3="0.681014"/>
                        <atom elementType="O"
                              id="a32"
                              x3="3.161789"
                              y3="3.015677"
                              z3="-0.330036"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.328352"
                              y3="2.044347"
                              z3="1.817714"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.780097"
                              y3="1.574978"
                              z3="2.688819"/>
                        <atom elementType="H"
                              id="a35"
                              x3="1.786528"
                              y3="3.007177"
                              z3="1.620152"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.25955"
                              y3="2.162493"
                              z3="1.967686"/>
                        <atom elementType="C"
                              id="a37"
                              x3="4.019924"
                              y3="3.990041"
                              z3="-0.90432"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.271438"
                              y3="3.72277"
                              z3="-1.928731"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.458302"
                              y3="4.915605"
                              z3="-0.895385"/>
                        <atom elementType="H"
                              id="a40"
                              x3="4.924789"
                              y3="4.102672"
                              z3="-0.310439"/>
                        <atom elementType="N"
                              id="a41"
                              x3="4.342741"
                              y3="-0.899812"
                              z3="0.01705"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-0.019506"
                              y3="0.133132"
                              z3="0.101529"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a16 a42" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a32" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a41" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                     </bondArray>
                     <formula concise="C16H16F2N3O4S">
                        <atomArray count="16 16 2 3 4 1" elementType="C H F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">368.2507063999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C16H16F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15,20-21H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,33,5,6,28,27,3,21,4,1,2,24,26,25,12,7,14,15,41,17,16,20,32,31,11,19/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,22.1,26.3/rA:42C3C3C3C3C3C3C3HHHOCHFFNNHS3O1CHHC3C3C3C3C3HHOOCHHHCHHHN2H/rB:s1;s2;s3;s4;s1s5;;s3;s5;s6;s4;s11;s12;s12;s12;s2s7;s1s7;s17;s7;s19;s19;s21;s21;s21;s24;s25;;s26s27;s27;s28;s25;s26;s31;s33;s33;s33;s32;s37;s37;s37;s24s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.268579"
                              y3="-2.051143"
                              z3="-0.245688"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.896485"
                              y3="-0.713307"
                              z3="-0.194584"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.816445"
                              y3="0.323785"
                              z3="-0.12993"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.142316"
                              y3="-0.059945"
                              z3="-0.126534"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.528565"
                              y3="-1.411778"
                              z3="-0.182956"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.606447"
                              y3="-2.426511"
                              z3="-0.24179"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.06268"
                              y3="-1.936195"
                              z3="-0.23972"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.50394"
                              y3="1.354201"
                              z3="-0.086856"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.586661"
                              y3="-1.632375"
                              z3="-0.17754"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.914399"
                              y3="-3.461622"
                              z3="-0.281992"/>
                        <atom elementType="O"
                              id="a11"
                              x3="-5.202967"
                              y3="0.801296"
                              z3="-0.070588"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-5.036158"
                              y3="2.155875"
                              z3="-0.01737"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-6.022891"
                              y3="2.610867"
                              z3="0.024414"/>
                        <atom elementType="F"
                              id="a14"
                              x3="-4.368211"
                              y3="2.609446"
                              z3="-1.096963"/>
                        <atom elementType="F"
                              id="a15"
                              x3="-4.320023"
                              y3="2.520136"
                              z3="1.06721"/>
                        <atom elementType="N"
                              id="a16"
                              x3="-0.50804"
                              y3="-0.688691"
                              z3="-0.206099"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.084103"
                              y3="-2.775394"
                              z3="-0.277535"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.949097"
                              y3="-3.778212"
                              z3="-0.2634"/>
                        <atom elementType="S"
                              id="a19"
                              x3="1.601218"
                              y3="-2.635486"
                              z3="-0.346403"/>
                        <atom elementType="O"
                              id="a20"
                              x3="1.352856"
                              y3="-4.017224"
                              z3="0.089402"/>
                        <atom elementType="C"
                              id="a21"
                              x3="2.357268"
                              y3="-1.663009"
                              z3="1.020879"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.596677"
                              y3="-1.371889"
                              z3="1.739279"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.028667"
                              y3="-2.401487"
                              z3="1.45716"/>
                        <atom elementType="C"
                              id="a24"
                              x3="3.166136"
                              y3="-0.537918"
                              z3="0.439644"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.6947"
                              y3="0.760918"
                              z3="0.368547"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.503504"
                              y3="1.750544"
                              z3="-0.216078"/>
                        <atom elementType="C"
                              id="a27"
                              x3="5.118576"
                              y3="0.035098"
                              z3="-0.574996"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.749954"
                              y3="1.367571"
                              z3="-0.685334"/>
                        <atom elementType="H"
                              id="a29"
                              x3="6.084037"
                              y3="-0.288381"
                              z3="-0.946256"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.424421"
                              y3="2.07465"
                              z3="-1.143611"/>
                        <atom elementType="O"
                              id="a31"
                              x3="1.421389"
                              y3="1.056016"
                              z3="0.786439"/>
                        <atom elementType="O"
                              id="a32"
                              x3="2.989359"
                              y3="2.979478"
                              z3="-0.283106"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.304563"
                              y3="1.892603"
                              z3="1.947787"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.816977"
                              y3="1.427378"
                              z3="2.790328"/>
                        <atom elementType="H"
                              id="a35"
                              x3="1.718415"
                              y3="2.876918"
                              z3="1.745309"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.241066"
                              y3="1.972603"
                              z3="2.156652"/>
                        <atom elementType="C"
                              id="a37"
                              x3="3.770787"
                              y3="4.008269"
                              z3="-0.882875"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.987683"
                              y3="3.769359"
                              z3="-1.924633"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.163153"
                              y3="4.905745"
                              z3="-0.83315"/>
                        <atom elementType="H"
                              id="a40"
                              x3="4.698254"
                              y3="4.161046"
                              z3="-0.329764"/>
                        <atom elementType="N"
                              id="a41"
                              x3="4.356627"
                              y3="-0.900125"
                              z3="-0.037996"/>
                        <atom elementType="H"
                              id="a42"
                              x3="0.096646"
                              y3="0.119604"
                              z3="-0.020558"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a16 a42" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a32" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a41" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                     </bondArray>
                     <formula concise="C16H16F2N3O4S">
                        <atomArray count="16 16 2 3 4 1" elementType="C H F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">368.2507063999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C16H16F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15,20-21H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,33,5,6,28,27,3,21,4,1,2,24,26,25,12,7,14,15,41,17,16,20,32,31,11,19/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,22.1,26.3/rA:42C3C3C3C3C3C3C3HHHOCHFFNNHS3O1CHHC3C3C3C3C3HHOOCHHHCHHHN2H/rB:s1;s2;s3;s4;s1s5;;s3;s5;s6;s4;s11;s12;s12;s12;s2s7;s1s7;s17;s7;s19;s19;s21;s21;s21;s24;s25;;s26s27;s27;s28;s25;s26;s31;s33;s33;s33;s32;s37;s37;s37;s24s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.223775"
                              y3="-2.027665"
                              z3="-0.25878"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.823111"
                              y3="-0.700067"
                              z3="-0.141603"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.723817"
                              y3="0.35741"
                              z3="-0.093481"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.058122"
                              y3="0.005591"
                              z3="-0.165299"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.471988"
                              y3="-1.336133"
                              z3="-0.280753"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.570115"
                              y3="-2.370934"
                              z3="-0.330837"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.015462"
                              y3="-1.969076"
                              z3="-0.158636"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.391989"
                              y3="1.380023"
                              z3="-0.012119"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.534346"
                              y3="-1.531152"
                              z3="-0.33406"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.898891"
                              y3="-3.396782"
                              z3="-0.423606"/>
                        <atom elementType="O"
                              id="a11"
                              x3="-5.099308"
                              y3="0.891565"
                              z3="-0.13674"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.900536"
                              y3="2.242014"
                              z3="-0.047976"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-5.87709"
                              y3="2.721618"
                              z3="-0.039748"/>
                        <atom elementType="F"
                              id="a14"
                              x3="-4.172452"
                              y3="2.697012"
                              z3="-1.089209"/>
                        <atom elementType="F"
                              id="a15"
                              x3="-4.221957"
                              y3="2.563641"
                              z3="1.075418"/>
                        <atom elementType="N"
                              id="a16"
                              x3="-0.433062"
                              y3="-0.710916"
                              z3="-0.079575"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.055666"
                              y3="-2.78042"
                              z3="-0.271469"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.943688"
                              y3="-3.786711"
                              z3="-0.301699"/>
                        <atom elementType="S"
                              id="a19"
                              x3="1.635671"
                              y3="-2.704595"
                              z3="-0.247462"/>
                        <atom elementType="O"
                              id="a20"
                              x3="1.372003"
                              y3="-4.070333"
                              z3="0.230729"/>
                        <atom elementType="C"
                              id="a21"
                              x3="2.406464"
                              y3="-1.69997"
                              z3="1.081787"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.662666"
                              y3="-1.412835"
                              z3="1.820416"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.110691"
                              y3="-2.41283"
                              z3="1.511491"/>
                        <atom elementType="C"
                              id="a24"
                              x3="3.163493"
                              y3="-0.562308"
                              z3="0.456182"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.639027"
                              y3="0.715983"
                              z3="0.376977"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.394219"
                              y3="1.727329"
                              z3="-0.245601"/>
                        <atom elementType="C"
                              id="a27"
                              x3="5.063535"
                              y3="0.064007"
                              z3="-0.628378"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.641332"
                              y3="1.382187"
                              z3="-0.746854"/>
                        <atom elementType="H"
                              id="a29"
                              x3="6.029602"
                              y3="-0.229263"
                              z3="-1.023707"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.276022"
                              y3="2.106997"
                              z3="-1.234863"/>
                        <atom elementType="O"
                              id="a31"
                              x3="1.369481"
                              y3="0.966645"
                              z3="0.838219"/>
                        <atom elementType="O"
                              id="a32"
                              x3="2.833729"
                              y3="2.937335"
                              z3="-0.312597"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.274539"
                              y3="1.791656"
                              z3="2.011362"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.836863"
                              y3="1.337427"
                              z3="2.828764"/>
                        <atom elementType="H"
                              id="a35"
                              x3="1.649446"
                              y3="2.791092"
                              z3="1.802134"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.220186"
                              y3="1.838994"
                              z3="2.270649"/>
                        <atom elementType="C"
                              id="a37"
                              x3="3.55812"
                              y3="3.988651"
                              z3="-0.945816"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.754963"
                              y3="3.746998"
                              z3="-1.991815"/>
                        <atom elementType="H"
                              id="a39"
                              x3="2.918841"
                              y3="4.864267"
                              z3="-0.888483"/>
                        <atom elementType="H"
                              id="a40"
                              x3="4.495433"
                              y3="4.183998"
                              z3="-0.421783"/>
                        <atom elementType="N"
                              id="a41"
                              x3="4.352458"
                              y3="-0.890702"
                              z3="-0.052921"/>
                        <atom elementType="H"
                              id="a42"
                              x3="0.181522"
                              y3="0.072964"
                              z3="0.170488"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a16 a42" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a32" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a41" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                     </bondArray>
                     <formula concise="C16H16F2N3O4S">
                        <atomArray count="16 16 2 3 4 1" elementType="C H F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">368.2507063999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C16H16F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15,20-21H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,33,5,6,28,27,3,21,4,1,2,24,26,25,12,7,14,15,41,17,16,20,32,31,11,19/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,22.1,26.3/rA:42C3C3C3C3C3C3C3HHHOCHFFNNHS3O1CHHC3C3C3C3C3HHOOCHHHCHHHN2H/rB:s1;s2;s3;s4;s1s5;;s3;s5;s6;s4;s11;s12;s12;s12;s2s7;s1s7;s17;s7;s19;s19;s21;s21;s21;s24;s25;;s26s27;s27;s28;s25;s26;s31;s33;s33;s33;s32;s37;s37;s37;s24s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.248797"
                              y3="-2.043151"
                              z3="-0.225798"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.855946"
                              y3="-0.710459"
                              z3="-0.175479"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.761574"
                              y3="0.342056"
                              z3="-0.137809"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.093973"
                              y3="-0.02024"
                              z3="-0.152562"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.50073"
                              y3="-1.367972"
                              z3="-0.201471"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.593655"
                              y3="-2.397754"
                              z3="-0.239525"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.039901"
                              y3="-1.963099"
                              z3="-0.195671"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.433036"
                              y3="1.368821"
                              z3="-0.103903"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.562505"
                              y3="-1.571618"
                              z3="-0.211841"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.917353"
                              y3="-3.428335"
                              z3="-0.279362"/>
                        <atom elementType="O"
                              id="a11"
                              x3="-5.139191"
                              y3="0.859279"
                              z3="-0.125317"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.945641"
                              y3="2.212825"
                              z3="-0.106293"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-5.923933"
                              y3="2.6876"
                              z3="-0.082893"/>
                        <atom elementType="F"
                              id="a14"
                              x3="-4.260676"
                              y3="2.621374"
                              z3="-1.193416"/>
                        <atom elementType="F"
                              id="a15"
                              x3="-4.227336"
                              y3="2.58814"
                              z3="0.973343"/>
                        <atom elementType="N"
                              id="a16"
                              x3="-0.466173"
                              y3="-0.707746"
                              z3="-0.161437"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.07524"
                              y3="-2.786714"
                              z3="-0.243297"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.955258"
                              y3="-3.791655"
                              z3="-0.232549"/>
                        <atom elementType="S"
                              id="a19"
                              x3="1.614341"
                              y3="-2.687907"
                              z3="-0.293524"/>
                        <atom elementType="O"
                              id="a20"
                              x3="1.357441"
                              y3="-4.055143"
                              z3="0.17607"/>
                        <atom elementType="C"
                              id="a21"
                              x3="2.388856"
                              y3="-1.692279"
                              z3="1.03763"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.651013"
                              y3="-1.41057"
                              z3="1.783893"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.092811"
                              y3="-2.41006"
                              z3="1.458802"/>
                        <atom elementType="C"
                              id="a24"
                              x3="3.156337"
                              y3="-0.552104"
                              z3="0.425335"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.657983"
                              y3="0.738246"
                              z3="0.376594"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.430149"
                              y3="1.746677"
                              z3="-0.227977"/>
                        <atom elementType="C"
                              id="a27"
                              x3="5.064072"
                              y3="0.061044"
                              z3="-0.651906"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.667158"
                              y3="1.388431"
                              z3="-0.741848"/>
                        <atom elementType="H"
                              id="a29"
                              x3="6.022762"
                              y3="-0.242363"
                              z3="-1.056565"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.31383"
                              y3="2.110999"
                              z3="-1.21685"/>
                        <atom elementType="O"
                              id="a31"
                              x3="1.397114"
                              y3="1.0091"
                              z3="0.848684"/>
                        <atom elementType="O"
                              id="a32"
                              x3="2.894699"
                              y3="2.968168"
                              z3="-0.264951"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.318519"
                              y3="1.810302"
                              z3="2.037663"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.863458"
                              y3="1.324374"
                              z3="2.848128"/>
                        <atom elementType="H"
                              id="a35"
                              x3="1.720638"
                              y3="2.803483"
                              z3="1.851976"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.263552"
                              y3="1.880338"
                              z3="2.291351"/>
                        <atom elementType="C"
                              id="a37"
                              x3="3.638221"
                              y3="4.017229"
                              z3="-0.876973"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.826085"
                              y3="3.79541"
                              z3="-1.928675"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.018389"
                              y3="4.904611"
                              z3="-0.797505"/>
                        <atom elementType="H"
                              id="a40"
                              x3="4.581231"
                              y3="4.18105"
                              z3="-0.352987"/>
                        <atom elementType="N"
                              id="a41"
                              x3="4.337384"
                              y3="-0.89079"
                              z3="-0.093308"/>
                        <atom elementType="H"
                              id="a42"
                              x3="0.149807"
                              y3="0.093117"
                              z3="0.030971"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a16 a42" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a32" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a41" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                     </bondArray>
                     <formula concise="C16H16F2N3O4S">
                        <atomArray count="16 16 2 3 4 1" elementType="C H F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">368.2507063999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C16H16F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15,20-21H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,33,5,6,28,27,3,21,4,1,2,24,26,25,12,7,14,15,41,17,16,20,32,31,11,19/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,22.1,26.3/rA:42C3C3C3C3C3C3C3HHHOCHFFNNHS3O1CHHC3C3C3C3C3HHOOCHHHCHHHN2H/rB:s1;s2;s3;s4;s1s5;;s3;s5;s6;s4;s11;s12;s12;s12;s2s7;s1s7;s17;s7;s19;s19;s21;s21;s21;s24;s25;;s26s27;s27;s28;s25;s26;s31;s33;s33;s33;s32;s37;s37;s37;s24s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.256974"
                              y3="-2.047327"
                              z3="-0.253538"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.873776"
                              y3="-0.714091"
                              z3="-0.166877"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.786453"
                              y3="0.330855"
                              z3="-0.10875"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.115947"
                              y3="-0.039484"
                              z3="-0.146095"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.512955"
                              y3="-1.387615"
                              z3="-0.235298"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.598825"
                              y3="-2.410125"
                              z3="-0.289446"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.049614"
                              y3="-1.953247"
                              z3="-0.197479"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.465109"
                              y3="1.357822"
                              z3="-0.044367"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.573007"
                              y3="-1.597787"
                              z3="-0.260661"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.915094"
                              y3="-3.441346"
                              z3="-0.357046"/>
                        <atom elementType="O"
                              id="a11"
                              x3="-5.167894"
                              y3="0.831636"
                              z3="-0.103354"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.984906"
                              y3="2.185166"
                              z3="-0.037589"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-5.966865"
                              y3="2.65165"
                              z3="-0.017608"/>
                        <atom elementType="F"
                              id="a14"
                              x3="-4.283024"
                              y3="2.634103"
                              z3="-1.097455"/>
                        <atom elementType="F"
                              id="a15"
                              x3="-4.290645"
                              y3="2.53193"
                              z3="1.066977"/>
                        <atom elementType="N"
                              id="a16"
                              x3="-0.484715"
                              y3="-0.701978"
                              z3="-0.144709"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.078678"
                              y3="-2.782315"
                              z3="-0.273797"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.952751"
                              y3="-3.786071"
                              z3="-0.281595"/>
                        <atom elementType="S"
                              id="a19"
                              x3="1.610567"
                              y3="-2.66612"
                              z3="-0.292491"/>
                        <atom elementType="O"
                              id="a20"
                              x3="1.361167"
                              y3="-4.038257"
                              z3="0.169746"/>
                        <atom elementType="C"
                              id="a21"
                              x3="2.372746"
                              y3="-1.670613"
                              z3="1.046589"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.625826"
                              y3="-1.377983"
                              z3="1.779214"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.062976"
                              y3="-2.392221"
                              z3="1.482992"/>
                        <atom elementType="C"
                              id="a24"
                              x3="3.161349"
                              y3="-0.54188"
                              z3="0.441111"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.674969"
                              y3="0.751626"
                              z3="0.37201"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.463601"
                              y3="1.74709"
                              z3="-0.231067"/>
                        <atom elementType="C"
                              id="a27"
                              x3="5.08884"
                              y3="0.044453"
                              z3="-0.613842"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.704648"
                              y3="1.373754"
                              z3="-0.723033"/>
                        <atom elementType="H"
                              id="a29"
                              x3="6.050259"
                              y3="-0.271036"
                              z3="-1.001886"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.363718"
                              y3="2.085884"
                              z3="-1.196216"/>
                        <atom elementType="O"
                              id="a31"
                              x3="1.40644"
                              y3="1.036639"
                              z3="0.81322"/>
                        <atom elementType="O"
                              id="a32"
                              x3="2.937455"
                              y3="2.971416"
                              z3="-0.289811"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.309019"
                              y3="1.856601"
                              z3="1.987455"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.833322"
                              y3="1.379826"
                              z3="2.816495"/>
                        <atom elementType="H"
                              id="a35"
                              x3="1.72225"
                              y3="2.843556"
                              z3="1.794221"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.249756"
                              y3="1.937878"
                              z3="2.216976"/>
                        <atom elementType="C"
                              id="a37"
                              x3="3.697682"
                              y3="4.006982"
                              z3="-0.903854"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.898226"
                              y3="3.770978"
                              z3="-1.949838"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.083694"
                              y3="4.899627"
                              z3="-0.843524"/>
                        <atom elementType="H"
                              id="a40"
                              x3="4.634356"
                              y3="4.169613"
                              z3="-0.368802"/>
                        <atom elementType="N"
                              id="a41"
                              x3="4.346232"
                              y3="-0.895789"
                              z3="-0.057243"/>
                        <atom elementType="H"
                              id="a42"
                              x3="0.12306"
                              y3="0.098914"
                              z3="0.069013"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a16 a42" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a32" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a41" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                     </bondArray>
                     <formula concise="C16H16F2N3O4S">
                        <atomArray count="16 16 2 3 4 1" elementType="C H F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">368.2507063999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C16H16F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15,20-21H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,33,5,6,28,27,3,21,4,1,2,24,26,25,12,7,14,15,41,17,16,20,32,31,11,19/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,22.1,26.3/rA:42C3C3C3C3C3C3C3HHHOCHFFNNHS3O1CHHC3C3C3C3C3HHOOCHHHCHHHN2H/rB:s1;s2;s3;s4;s1s5;;s3;s5;s6;s4;s11;s12;s12;s12;s2s7;s1s7;s17;s7;s19;s19;s21;s21;s21;s24;s25;;s26s27;s27;s28;s25;s26;s31;s33;s33;s33;s32;s37;s37;s37;s24s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.24979"
                              y3="-2.041769"
                              z3="-0.235633"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.859955"
                              y3="-0.709389"
                              z3="-0.161783"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.768465"
                              y3="0.340818"
                              z3="-0.123992"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.099827"
                              y3="-0.023359"
                              z3="-0.163408"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.503057"
                              y3="-1.371036"
                              z3="-0.235751"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.593597"
                              y3="-2.398537"
                              z3="-0.273195"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.041586"
                              y3="-1.958912"
                              z3="-0.176718"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.442921"
                              y3="1.367343"
                              z3="-0.075466"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.564099"
                              y3="-1.576267"
                              z3="-0.264168"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.914561"
                              y3="-3.428988"
                              z3="-0.330968"/>
                        <atom elementType="O"
                              id="a11"
                              x3="-5.147221"
                              y3="0.853628"
                              z3="-0.13966"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.956722"
                              y3="2.207759"
                              z3="-0.10029"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-5.936348"
                              y3="2.679667"
                              z3="-0.093394"/>
                        <atom elementType="F"
                              id="a14"
                              x3="-4.24801"
                              y3="2.630761"
                              z3="-1.166377"/>
                        <atom elementType="F"
                              id="a15"
                              x3="-4.264357"
                              y3="2.572076"
                              z3="0.999955"/>
                        <atom elementType="N"
                              id="a16"
                              x3="-0.470333"
                              y3="-0.704511"
                              z3="-0.130079"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.075329"
                              y3="-2.783087"
                              z3="-0.247379"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.954456"
                              y3="-3.787623"
                              z3="-0.249868"/>
                        <atom elementType="S"
                              id="a19"
                              x3="1.614275"
                              y3="-2.682525"
                              z3="-0.274495"/>
                        <atom elementType="O"
                              id="a20"
                              x3="1.36143"
                              y3="-4.050664"
                              z3="0.196867"/>
                        <atom elementType="C"
                              id="a21"
                              x3="2.389119"
                              y3="-1.68386"
                              z3="1.051366"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.653966"
                              y3="-1.395758"
                              z3="1.797834"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.092679"
                              y3="-2.399435"
                              z3="1.476936"/>
                        <atom elementType="C"
                              id="a24"
                              x3="3.1588"
                              y3="-0.548859"
                              z3="0.432644"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.662537"
                              y3="0.741559"
                              z3="0.381446"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.431708"
                              y3="1.745991"
                              z3="-0.232533"/>
                        <atom elementType="C"
                              id="a27"
                              x3="5.058408"
                              y3="0.054984"
                              z3="-0.662537"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.663511"
                              y3="1.382909"
                              z3="-0.755226"/>
                        <atom elementType="H"
                              id="a29"
                              x3="6.01285"
                              y3="-0.252138"
                              z3="-1.07396"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.307636"
                              y3="2.102077"
                              z3="-1.238538"/>
                        <atom elementType="O"
                              id="a31"
                              x3="1.404688"
                              y3="1.016141"
                              z3="0.859238"/>
                        <atom elementType="O"
                              id="a32"
                              x3="2.897924"
                              y3="2.967998"
                              z3="-0.269763"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.340782"
                              y3="1.814623"
                              z3="2.050559"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.890604"
                              y3="1.324265"
                              z3="2.854987"/>
                        <atom elementType="H"
                              id="a35"
                              x3="1.747059"
                              y3="2.805924"
                              z3="1.863707"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.289555"
                              y3="1.890568"
                              z3="2.315356"/>
                        <atom elementType="C"
                              id="a37"
                              x3="3.638435"
                              y3="4.01287"
                              z3="-0.891924"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.817033"
                              y3="3.787066"
                              z3="-1.944289"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.0214"
                              y3="4.90188"
                              z3="-0.810551"/>
                        <atom elementType="H"
                              id="a40"
                              x3="4.586222"
                              y3="4.176708"
                              z3="-0.376853"/>
                        <atom elementType="N"
                              id="a41"
                              x3="4.334416"
                              y3="-0.893137"
                              z3="-0.09411"/>
                        <atom elementType="H"
                              id="a42"
                              x3="0.140524"
                              y3="0.094953"
                              z3="0.080762"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a16 a42" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a32" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a41" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                     </bondArray>
                     <formula concise="C16H16F2N3O4S">
                        <atomArray count="16 16 2 3 4 1" elementType="C H F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">368.2507063999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C16H16F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15,20-21H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,33,5,6,28,27,3,21,4,1,2,24,26,25,12,7,14,15,41,17,16,20,32,31,11,19/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,22.1,26.3/rA:42C3C3C3C3C3C3C3HHHOCHFFNNHS3O1CHHC3C3C3C3C3HHOOCHHHCHHHN2H/rB:s1;s2;s3;s4;s1s5;;s3;s5;s6;s4;s11;s12;s12;s12;s2s7;s1s7;s17;s7;s19;s19;s21;s21;s21;s24;s25;;s26s27;s27;s28;s25;s26;s31;s33;s33;s33;s32;s37;s37;s37;s24s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.246281"
                              y3="-2.039792"
                              z3="-0.231186"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.853938"
                              y3="-0.708284"
                              z3="-0.162281"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.760146"
                              y3="0.343847"
                              z3="-0.127117"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.092186"
                              y3="-0.017381"
                              z3="-0.165934"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.497941"
                              y3="-1.364611"
                              z3="-0.23353"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.59074"
                              y3="-2.393973"
                              z3="-0.267276"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.037947"
                              y3="-1.96081"
                              z3="-0.171866"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.431939"
                              y3="1.36976"
                              z3="-0.080866"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.559441"
                              y3="-1.56779"
                              z3="-0.261002"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.913798"
                              y3="-3.424047"
                              z3="-0.32077"/>
                        <atom elementType="O"
                              id="a11"
                              x3="-5.138069"
                              y3="0.86139"
                              z3="-0.145402"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.946508"
                              y3="2.21583"
                              z3="-0.117879"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-5.926225"
                              y3="2.687872"
                              z3="-0.112441"/>
                        <atom elementType="F"
                              id="a14"
                              x3="-4.240858"
                              y3="2.629973"
                              z3="-1.189102"/>
                        <atom elementType="F"
                              id="a15"
                              x3="-4.251962"
                              y3="2.588965"
                              z3="0.977545"/>
                        <atom elementType="N"
                              id="a16"
                              x3="-0.464514"
                              y3="-0.705666"
                              z3="-0.132351"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.073226"
                              y3="-2.783321"
                              z3="-0.239495"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.954474"
                              y3="-3.788248"
                              z3="-0.237473"/>
                        <atom elementType="S"
                              id="a19"
                              x3="1.615627"
                              y3="-2.6897"
                              z3="-0.267538"/>
                        <atom elementType="O"
                              id="a20"
                              x3="1.3575"
                              y3="-4.054556"
                              z3="0.207318"/>
                        <atom elementType="C"
                              id="a21"
                              x3="2.39606"
                              y3="-1.690617"
                              z3="1.052561"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.666932"
                              y3="-1.406998"
                              z3="1.80657"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.106771"
                              y3="-2.403198"
                              z3="1.471418"/>
                        <atom elementType="C"
                              id="a24"
                              x3="3.157901"
                              y3="-0.551321"
                              z3="0.429846"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.659619"
                              y3="0.738665"
                              z3="0.385605"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.422928"
                              y3="1.745832"
                              z3="-0.231264"/>
                        <atom elementType="C"
                              id="a27"
                              x3="5.049023"
                              y3="0.05865"
                              z3="-0.676545"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.651634"
                              y3="1.386013"
                              z3="-0.763123"/>
                        <atom elementType="H"
                              id="a29"
                              x3="6.001077"
                              y3="-0.245958"
                              z3="-1.095516"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.291226"
                              y3="2.107266"
                              z3="-1.249286"/>
                        <atom elementType="O"
                              id="a31"
                              x3="1.403234"
                              y3="1.010615"
                              z3="0.868702"/>
                        <atom elementType="O"
                              id="a32"
                              x3="2.886622"
                              y3="2.966776"
                              z3="-0.262225"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.342043"
                              y3="1.801412"
                              z3="2.064832"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.893495"
                              y3="1.306052"
                              z3="2.865167"/>
                        <atom elementType="H"
                              id="a35"
                              x3="1.748289"
                              y3="2.793813"
                              z3="1.883474"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.291225"
                              y3="1.876263"
                              z3="2.332523"/>
                        <atom elementType="C"
                              id="a37"
                              x3="3.620446"
                              y3="4.014541"
                              z3="-0.886936"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.792002"
                              y3="3.791914"
                              z3="-1.94119"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.002522"
                              y3="4.902359"
                              z3="-0.798986"/>
                        <atom elementType="H"
                              id="a40"
                              x3="4.571688"
                              y3="4.179027"
                              z3="-0.37841"/>
                        <atom elementType="N"
                              id="a41"
                              x3="4.330457"
                              y3="-0.891936"
                              z3="-0.105693"/>
                        <atom elementType="H"
                              id="a42"
                              x3="0.146799"
                              y3="0.094087"
                              z3="0.07587"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a16 a42" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a32" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a41" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                     </bondArray>
                     <formula concise="C16H16F2N3O4S">
                        <atomArray count="16 16 2 3 4 1" elementType="C H F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">368.2507063999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C16H16F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15,20-21H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,33,5,6,28,27,3,21,4,1,2,24,26,25,12,7,14,15,41,17,16,20,32,31,11,19/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,22.1,26.3/rA:42C3C3C3C3C3C3C3HHHOCHFFNNHS3O1CHHC3C3C3C3C3HHOOCHHHCHHHN2H/rB:s1;s2;s3;s4;s1s5;;s3;s5;s6;s4;s11;s12;s12;s12;s2s7;s1s7;s17;s7;s19;s19;s21;s21;s21;s24;s25;;s26s27;s27;s28;s25;s26;s31;s33;s33;s33;s32;s37;s37;s37;s24s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.24757"
                              y3="-2.040177"
                              z3="-0.231108"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.855819"
                              y3="-0.708473"
                              z3="-0.158829"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.762681"
                              y3="0.343207"
                              z3="-0.124425"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.094442"
                              y3="-0.018649"
                              z3="-0.167221"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.499645"
                              y3="-1.365949"
                              z3="-0.237571"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.59186"
                              y3="-2.394947"
                              z3="-0.270807"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.039261"
                              y3="-1.960429"
                              z3="-0.167425"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.435323"
                              y3="1.369354"
                              z3="-0.075866"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.561004"
                              y3="-1.569407"
                              z3="-0.268006"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.914286"
                              y3="-3.425069"
                              z3="-0.326889"/>
                        <atom elementType="O"
                              id="a11"
                              x3="-5.140374"
                              y3="0.860007"
                              z3="-0.148016"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.94753"
                              y3="2.214328"
                              z3="-0.122859"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-5.926682"
                              y3="2.687444"
                              z3="-0.119962"/>
                        <atom elementType="F"
                              id="a14"
                              x3="-4.239141"
                              y3="2.625327"
                              z3="-1.193625"/>
                        <atom elementType="F"
                              id="a15"
                              x3="-4.253911"
                              y3="2.58838"
                              z3="0.972954"/>
                        <atom elementType="N"
                              id="a16"
                              x3="-0.466423"
                              y3="-0.705469"
                              z3="-0.125121"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.074236"
                              y3="-2.783202"
                              z3="-0.239148"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.955425"
                              y3="-3.788046"
                              z3="-0.239632"/>
                        <atom elementType="S"
                              id="a19"
                              x3="1.614887"
                              y3="-2.688714"
                              z3="-0.265264"/>
                        <atom elementType="O"
                              id="a20"
                              x3="1.358814"
                              y3="-4.05448"
                              z3="0.210059"/>
                        <atom elementType="C"
                              id="a21"
                              x3="2.395221"
                              y3="-1.68823"
                              z3="1.053722"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.666269"
                              y3="-1.402168"
                              z3="1.807017"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.105434"
                              y3="-2.400076"
                              z3="1.47472"/>
                        <atom elementType="C"
                              id="a24"
                              x3="3.157306"
                              y3="-0.550525"
                              z3="0.428687"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.659823"
                              y3="0.739788"
                              z3="0.385508"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.422478"
                              y3="1.746584"
                              z3="-0.232718"/>
                        <atom elementType="C"
                              id="a27"
                              x3="5.046337"
                              y3="0.0580"
                              z3="-0.681899"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.649703"
                              y3="1.385792"
                              z3="-0.767613"/>
                        <atom elementType="H"
                              id="a29"
                              x3="5.997172"
                              y3="-0.247235"
                              z3="-1.103107"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.288786"
                              y3="2.10663"
                              z3="-1.25512"/>
                        <atom elementType="O"
                              id="a31"
                              x3="1.40511"
                              y3="1.013104"
                              z3="0.872837"/>
                        <atom elementType="O"
                              id="a32"
                              x3="2.887267"
                              y3="2.9681"
                              z3="-0.261246"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.350672"
                              y3="1.800977"
                              z3="2.07143"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.904219"
                              y3="1.302274"
                              z3="2.868237"/>
                        <atom elementType="H"
                              id="a35"
                              x3="1.758868"
                              y3="2.79277"
                              z3="1.890874"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.3013"
                              y3="1.877985"
                              z3="2.343926"/>
                        <atom elementType="C"
                              id="a37"
                              x3="3.620884"
                              y3="4.01562"
                              z3="-0.886801"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.789495"
                              y3="3.793881"
                              z3="-1.941721"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.004258"
                              y3="4.904074"
                              z3="-0.796323"/>
                        <atom elementType="H"
                              id="a40"
                              x3="4.57364"
                              y3="4.178408"
                              z3="-0.380568"/>
                        <atom elementType="N"
                              id="a41"
                              x3="4.328555"
                              y3="-0.892241"
                              z3="-0.109149"/>
                        <atom elementType="H"
                              id="a42"
                              x3="0.144045"
                              y3="0.094164"
                              z3="0.086816"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a16 a42" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a32" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a41" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                     </bondArray>
                     <formula concise="C16H16F2N3O4S">
                        <atomArray count="16 16 2 3 4 1" elementType="C H F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">368.2507063999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C16H16F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15,20-21H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,33,5,6,28,27,3,21,4,1,2,24,26,25,12,7,14,15,41,17,16,20,32,31,11,19/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,22.1,26.3/rA:42C3C3C3C3C3C3C3HHHOCHFFNNHS3O1CHHC3C3C3C3C3HHOOCHHHCHHHN2H/rB:s1;s2;s3;s4;s1s5;;s3;s5;s6;s4;s11;s12;s12;s12;s2s7;s1s7;s17;s7;s19;s19;s21;s21;s21;s24;s25;;s26s27;s27;s28;s25;s26;s31;s33;s33;s33;s32;s37;s37;s37;s24s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.246733"
                              y3="-2.040194"
                              z3="-0.234154"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.854983"
                              y3="-0.708685"
                              z3="-0.158393"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.761749"
                              y3="0.343029"
                              z3="-0.123156"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.093445"
                              y3="-0.018571"
                              z3="-0.16944"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.498649"
                              y3="-1.365624"
                              z3="-0.244244"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.590962"
                              y3="-2.39469"
                              z3="-0.277618"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.038552"
                              y3="-1.960775"
                              z3="-0.165554"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.434367"
                              y3="1.368951"
                              z3="-0.070962"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.559962"
                              y3="-1.568831"
                              z3="-0.277376"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.913382"
                              y3="-3.424643"
                              z3="-0.336531"/>
                        <atom elementType="O"
                              id="a11"
                              x3="-5.139429"
                              y3="0.860061"
                              z3="-0.149054"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.946665"
                              y3="2.214349"
                              z3="-0.120584"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-5.925849"
                              y3="2.687367"
                              z3="-0.121059"/>
                        <atom elementType="F"
                              id="a14"
                              x3="-4.233675"
                              y3="2.627369"
                              z3="-1.187432"/>
                        <atom elementType="F"
                              id="a15"
                              x3="-4.257922"
                              y3="2.586501"
                              z3="0.978986"/>
                        <atom elementType="N"
                              id="a16"
                              x3="-0.465696"
                              y3="-0.705918"
                              z3="-0.121919"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.073467"
                              y3="-2.783333"
                              z3="-0.2408"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.955063"
                              y3="-3.788178"
                              z3="-0.242408"/>
                        <atom elementType="S"
                              id="a19"
                              x3="1.615595"
                              y3="-2.689434"
                              z3="-0.261681"/>
                        <atom elementType="O"
                              id="a20"
                              x3="1.358938"
                              y3="-4.054907"
                              z3="0.214301"/>
                        <atom elementType="C"
                              id="a21"
                              x3="2.394828"
                              y3="-1.687762"
                              z3="1.056867"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.665638"
                              y3="-1.401195"
                              z3="1.809744"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.105412"
                              y3="-2.398543"
                              z3="1.478989"/>
                        <atom elementType="C"
                              id="a24"
                              x3="3.156483"
                              y3="-0.55033"
                              z3="0.430714"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.659138"
                              y3="0.739973"
                              z3="0.387213"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.420791"
                              y3="1.746151"
                              z3="-0.233214"/>
                        <atom elementType="C"
                              id="a27"
                              x3="5.043643"
                              y3="0.057032"
                              z3="-0.683582"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.647053"
                              y3="1.38475"
                              z3="-0.769897"/>
                        <atom elementType="H"
                              id="a29"
                              x3="5.993691"
                              y3="-0.248691"
                              z3="-1.106179"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.285366"
                              y3="2.105019"
                              z3="-1.25924"/>
                        <atom elementType="O"
                              id="a31"
                              x3="1.405385"
                              y3="1.0145"
                              z3="0.876501"/>
                        <atom elementType="O"
                              id="a32"
                              x3="2.885591"
                              y3="2.9676"
                              z3="-0.261918"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.353872"
                              y3="1.803125"
                              z3="2.074717"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.90804"
                              y3="1.304316"
                              z3="2.871003"/>
                        <atom elementType="H"
                              id="a35"
                              x3="1.763131"
                              y3="2.794228"
                              z3="1.892747"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.305051"
                              y3="1.881785"
                              z3="2.348731"/>
                        <atom elementType="C"
                              id="a37"
                              x3="3.618213"
                              y3="4.014334"
                              z3="-0.889948"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.784637"
                              y3="3.791515"
                              z3="-1.944975"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.001986"
                              y3="4.903004"
                              z3="-0.799073"/>
                        <atom elementType="H"
                              id="a40"
                              x3="4.572022"
                              y3="4.177349"
                              z3="-0.385811"/>
                        <atom elementType="N"
                              id="a41"
                              x3="4.32676"
                              y3="-0.892632"
                              z3="-0.10877"/>
                        <atom elementType="H"
                              id="a42"
                              x3="0.144214"
                              y3="0.093343"
                              z3="0.093207"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a16 a42" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a32" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a41" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                     </bondArray>
                     <formula concise="C16H16F2N3O4S">
                        <atomArray count="16 16 2 3 4 1" elementType="C H F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">368.2507063999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C16H16F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15,20-21H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,33,5,6,28,27,3,21,4,1,2,24,26,25,12,7,14,15,41,17,16,20,32,31,11,19/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,22.1,26.3/rA:42C3C3C3C3C3C3C3HHHOCHFFNNHS3O1CHHC3C3C3C3C3HHOOCHHHCHHHN2H/rB:s1;s2;s3;s4;s1s5;;s3;s5;s6;s4;s11;s12;s12;s12;s2s7;s1s7;s17;s7;s19;s19;s21;s21;s21;s24;s25;;s26s27;s27;s28;s25;s26;s31;s33;s33;s33;s32;s37;s37;s37;s24s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.246468"
                              y3="-2.039937"
                              z3="-0.233935"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.854928"
                              y3="-0.708368"
                              z3="-0.158285"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.761805"
                              y3="0.343206"
                              z3="-0.122288"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.09345"
                              y3="-0.018616"
                              z3="-0.168159"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.498461"
                              y3="-1.365713"
                              z3="-0.243002"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.590647"
                              y3="-2.394646"
                              z3="-0.276797"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.038249"
                              y3="-1.960105"
                              z3="-0.166114"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.434537"
                              y3="1.36914"
                              z3="-0.069617"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.559757"
                              y3="-1.569052"
                              z3="-0.275823"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.912921"
                              y3="-3.424648"
                              z3="-0.335651"/>
                        <atom elementType="O"
                              id="a11"
                              x3="-5.139662"
                              y3="0.859778"
                              z3="-0.146911"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.947344"
                              y3="2.214183"
                              z3="-0.121592"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-5.926716"
                              y3="2.68682"
                              z3="-0.122445"/>
                        <atom elementType="F"
                              id="a14"
                              x3="-4.235241"
                              y3="2.625301"
                              z3="-1.189742"/>
                        <atom elementType="F"
                              id="a15"
                              x3="-4.258091"
                              y3="2.588919"
                              z3="0.976775"/>
                        <atom elementType="N"
                              id="a16"
                              x3="-0.465644"
                              y3="-0.705354"
                              z3="-0.122409"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.073051"
                              y3="-2.782855"
                              z3="-0.241114"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.954743"
                              y3="-3.787699"
                              z3="-0.242388"/>
                        <atom elementType="S"
                              id="a19"
                              x3="1.615908"
                              y3="-2.688805"
                              z3="-0.262659"/>
                        <atom elementType="O"
                              id="a20"
                              x3="1.3591"
                              y3="-4.054657"
                              z3="0.212051"/>
                        <atom elementType="C"
                              id="a21"
                              x3="2.394757"
                              y3="-1.687928"
                              z3="1.056617"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.665296"
                              y3="-1.401447"
                              z3="1.809265"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.105248"
                              y3="-2.398624"
                              z3="1.479011"/>
                        <atom elementType="C"
                              id="a24"
                              x3="3.156537"
                              y3="-0.550365"
                              z3="0.430738"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.659486"
                              y3="0.74002"
                              z3="0.387556"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.421207"
                              y3="1.746201"
                              z3="-0.232853"/>
                        <atom elementType="C"
                              id="a27"
                              x3="5.043715"
                              y3="0.056908"
                              z3="-0.683589"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.647398"
                              y3="1.384698"
                              z3="-0.769652"/>
                        <atom elementType="H"
                              id="a29"
                              x3="5.993682"
                              y3="-0.248908"
                              z3="-1.106309"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.285782"
                              y3="2.104876"
                              z3="-1.259027"/>
                        <atom elementType="O"
                              id="a31"
                              x3="1.405501"
                              y3="1.014792"
                              z3="0.876198"/>
                        <atom elementType="O"
                              id="a32"
                              x3="2.886049"
                              y3="2.967635"
                              z3="-0.26158"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.353399"
                              y3="1.802573"
                              z3="2.074941"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.906118"
                              y3="1.302664"
                              z3="2.871531"/>
                        <atom elementType="H"
                              id="a35"
                              x3="1.763902"
                              y3="2.793358"
                              z3="1.894063"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.304305"
                              y3="1.882145"
                              z3="2.347626"/>
                        <atom elementType="C"
                              id="a37"
                              x3="3.61866"
                              y3="4.01427"
                              z3="-0.889831"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.784817"
                              y3="3.791326"
                              z3="-1.944871"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.00254"
                              y3="4.903001"
                              z3="-0.798868"/>
                        <atom elementType="H"
                              id="a40"
                              x3="4.572593"
                              y3="4.177191"
                              z3="-0.38591"/>
                        <atom elementType="N"
                              id="a41"
                              x3="4.326677"
                              y3="-0.892746"
                              z3="-0.108975"/>
                        <atom elementType="H"
                              id="a42"
                              x3="0.143968"
                              y3="0.094181"
                              z3="0.092771"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a16 a42" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a32" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a41" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                     </bondArray>
                     <formula concise="C16H16F2N3O4S">
                        <atomArray count="16 16 2 3 4 1" elementType="C H F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">368.2507063999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C16H16F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15,20-21H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,33,5,6,28,27,3,21,4,1,2,24,26,25,12,7,14,15,41,17,16,20,32,31,11,19/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,22.1,26.3/rA:42C3C3C3C3C3C3C3HHHOCHFFNNHS3O1CHHC3C3C3C3C3HHOOCHHHCHHHN2H/rB:s1;s2;s3;s4;s1s5;;s3;s5;s6;s4;s11;s12;s12;s12;s2s7;s1s7;s17;s7;s19;s19;s21;s21;s21;s24;s25;;s26s27;s27;s28;s25;s26;s31;s33;s33;s33;s32;s37;s37;s37;s24s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.245905"
                              y3="-2.039865"
                              z3="-0.235003"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.85429"
                              y3="-0.708392"
                              z3="-0.157972"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.761057"
                              y3="0.343234"
                              z3="-0.120762"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.092714"
                              y3="-0.018477"
                              z3="-0.167193"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.49783"
                              y3="-1.365437"
                              z3="-0.243681"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.590102"
                              y3="-2.39442"
                              z3="-0.27849"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.037682"
                              y3="-1.96025"
                              z3="-0.166412"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.433715"
                              y3="1.369082"
                              z3="-0.06662"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.559143"
                              y3="-1.568628"
                              z3="-0.276955"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.912451"
                              y3="-3.424336"
                              z3="-0.338538"/>
                        <atom elementType="O"
                              id="a11"
                              x3="-5.138902"
                              y3="0.859945"
                              z3="-0.144491"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.946572"
                              y3="2.214354"
                              z3="-0.121206"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-5.92594"
                              y3="2.687032"
                              z3="-0.122183"/>
                        <atom elementType="F"
                              id="a14"
                              x3="-4.235037"
                              y3="2.62415"
                              z3="-1.190217"/>
                        <atom elementType="F"
                              id="a15"
                              x3="-4.256751"
                              y3="2.590468"
                              z3="0.97637"/>
                        <atom elementType="N"
                              id="a16"
                              x3="-0.464994"
                              y3="-0.705509"
                              z3="-0.122087"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.072511"
                              y3="-2.782854"
                              z3="-0.242599"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.954515"
                              y3="-3.78775"
                              z3="-0.244333"/>
                        <atom elementType="S"
                              id="a19"
                              x3="1.616428"
                              y3="-2.689163"
                              z3="-0.262274"/>
                        <atom elementType="O"
                              id="a20"
                              x3="1.359175"
                              y3="-4.054981"
                              z3="0.212139"/>
                        <atom elementType="C"
                              id="a21"
                              x3="2.394509"
                              y3="-1.68808"
                              z3="1.057466"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.664494"
                              y3="-1.401556"
                              z3="1.809554"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.105026"
                              y3="-2.398325"
                              z3="1.480539"/>
                        <atom elementType="C"
                              id="a24"
                              x3="3.156023"
                              y3="-0.550449"
                              z3="0.431329"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.658977"
                              y3="0.739913"
                              z3="0.388003"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.420489"
                              y3="1.745986"
                              z3="-0.232941"/>
                        <atom elementType="C"
                              id="a27"
                              x3="5.043039"
                              y3="0.056679"
                              z3="-0.683429"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.646627"
                              y3="1.384417"
                              z3="-0.769845"/>
                        <atom elementType="H"
                              id="a29"
                              x3="5.99299"
                              y3="-0.249197"
                              z3="-1.106167"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.284914"
                              y3="2.104447"
                              z3="-1.259558"/>
                        <atom elementType="O"
                              id="a31"
                              x3="1.405148"
                              y3="1.015005"
                              z3="0.876893"/>
                        <atom elementType="O"
                              id="a32"
                              x3="2.885243"
                              y3="2.967359"
                              z3="-0.261927"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.353245"
                              y3="1.803132"
                              z3="2.075441"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.905142"
                              y3="1.302929"
                              z3="2.87241"/>
                        <atom elementType="H"
                              id="a35"
                              x3="1.764726"
                              y3="2.793488"
                              z3="1.894405"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.304048"
                              y3="1.883747"
                              z3="2.34745"/>
                        <atom elementType="C"
                              id="a37"
                              x3="3.617607"
                              y3="4.013865"
                              z3="-0.890763"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.783496"
                              y3="3.790472"
                              z3="-1.945752"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.001397"
                              y3="4.902554"
                              z3="-0.799971"/>
                        <atom elementType="H"
                              id="a40"
                              x3="4.571645"
                              y3="4.177048"
                              z3="-0.387126"/>
                        <atom elementType="N"
                              id="a41"
                              x3="4.326118"
                              y3="-0.892855"
                              z3="-0.108505"/>
                        <atom elementType="H"
                              id="a42"
                              x3="0.144535"
                              y3="0.093932"
                              z3="0.093751"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a16 a42" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a32" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a41" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                     </bondArray>
                     <formula concise="C16H16F2N3O4S">
                        <atomArray count="16 16 2 3 4 1" elementType="C H F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">368.2507063999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C16H16F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15,20-21H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,33,5,6,28,27,3,21,4,1,2,24,26,25,12,7,14,15,41,17,16,20,32,31,11,19/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,22.1,26.3/rA:42C3C3C3C3C3C3C3HHHOCHFFNNHS3O1CHHC3C3C3C3C3HHOOCHHHCHHHN2H/rB:s1;s2;s3;s4;s1s5;;s3;s5;s6;s4;s11;s12;s12;s12;s2s7;s1s7;s17;s7;s19;s19;s21;s21;s21;s24;s25;;s26s27;s27;s28;s25;s26;s31;s33;s33;s33;s32;s37;s37;s37;s24s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-2.245843"
                              y3="-2.039873"
                              z3="-0.235334"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-1.854318"
                              y3="-0.7084"
                              z3="-0.157922"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.761156"
                              y3="0.343146"
                              z3="-0.120082"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.092795"
                              y3="-0.018676"
                              z3="-0.166258"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.497826"
                              y3="-1.365621"
                              z3="-0.243248"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-3.590019"
                              y3="-2.394519"
                              z3="-0.278671"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.037607"
                              y3="-1.960128"
                              z3="-0.167285"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-2.433916"
                              y3="1.369009"
                              z3="-0.065703"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-5.559131"
                              y3="-1.568888"
                              z3="-0.276342"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-3.912304"
                              y3="-3.424434"
                              z3="-0.339083"/>
                        <atom elementType="O"
                              id="a11"
                              x3="-5.139023"
                              y3="0.859678"
                              z3="-0.142603"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.946754"
                              y3="2.214094"
                              z3="-0.120327"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-5.926117"
                              y3="2.686778"
                              z3="-0.121291"/>
                        <atom elementType="F"
                              id="a14"
                              x3="-4.235592"
                              y3="2.623188"
                              z3="-1.18983"/>
                        <atom elementType="F"
                              id="a15"
                              x3="-4.256559"
                              y3="2.590999"
                              z3="0.976799"/>
                        <atom elementType="N"
                              id="a16"
                              x3="-0.464997"
                              y3="-0.705432"
                              z3="-0.122262"/>
                        <atom elementType="N"
                              id="a17"
                              x3="-1.07239"
                              y3="-2.782772"
                              z3="-0.243449"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.954382"
                              y3="-3.787663"
                              z3="-0.245373"/>
                        <atom elementType="S"
                              id="a19"
                              x3="1.6166"
                              y3="-2.688841"
                              z3="-0.26302"/>
                        <atom elementType="O"
                              id="a20"
                              x3="1.359385"
                              y3="-4.054833"
                              z3="0.210802"/>
                        <atom elementType="C"
                              id="a21"
                              x3="2.394141"
                              y3="-1.687983"
                              z3="1.057391"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.663603"
                              y3="-1.401439"
                              z3="1.808958"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.104307"
                              y3="-2.398336"
                              z3="1.480835"/>
                        <atom elementType="C"
                              id="a24"
                              x3="3.155974"
                              y3="-0.550392"
                              z3="0.431626"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.659004"
                              y3="0.739981"
                              z3="0.387953"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.420839"
                              y3="1.745938"
                              z3="-0.23282"/>
                        <atom elementType="C"
                              id="a27"
                              x3="5.043532"
                              y3="0.056511"
                              z3="-0.682374"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.647202"
                              y3="1.384269"
                              z3="-0.769111"/>
                        <atom elementType="H"
                              id="a29"
                              x3="5.993672"
                              y3="-0.249458"
                              z3="-1.104618"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.28575"
                              y3="2.104202"
                              z3="-1.258626"/>
                        <atom elementType="O"
                              id="a31"
                              x3="1.404995"
                              y3="1.01511"
                              z3="0.876284"/>
                        <atom elementType="O"
                              id="a32"
                              x3="2.885622"
                              y3="2.967312"
                              z3="-0.262321"/>
                        <atom elementType="C"
                              id="a33"
                              x3="1.35245"
                              y3="1.803748"
                              z3="2.074477"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.903533"
                              y3="1.303626"
                              z3="2.872055"/>
                        <atom elementType="H"
                              id="a35"
                              x3="1.764403"
                              y3="2.793889"
                              z3="1.89337"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.303058"
                              y3="1.884835"
                              z3="2.345572"/>
                        <atom elementType="C"
                              id="a37"
                              x3="3.618226"
                              y3="4.013667"
                              z3="-0.891151"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.784633"
                              y3="3.789903"
                              z3="-1.945978"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.001897"
                              y3="4.902333"
                              z3="-0.800953"/>
                        <atom elementType="H"
                              id="a40"
                              x3="4.571998"
                              y3="4.177071"
                              z3="-0.387084"/>
                        <atom elementType="N"
                              id="a41"
                              x3="4.326289"
                              y3="-0.892909"
                              z3="-0.107703"/>
                        <atom elementType="H"
                              id="a42"
                              x3="0.144546"
                              y3="0.094023"
                              z3="0.093451"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a16" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a8" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a16" order="S"/>
                        <bond atomRefs2="a7 a17" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a16 a42" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a41" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a31" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a32" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a41" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a32 a37" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                     </bondArray>
                     <formula concise="C16H16F2N3O4S">
                        <atomArray count="16 16 2 3 4 1" elementType="C H F N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">368.2507063999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C16H16F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15,20-21H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,33,5,6,28,27,3,21,4,1,2,24,26,25,12,7,14,15,41,17,16,20,32,31,11,19/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,22.1,26.3/rA:42C3C3C3C3C3C3C3HHHOCHFFNNHS3O1CHHC3C3C3C3C3HHOOCHHHCHHHN2H/rB:s1;s2;s3;s4;s1s5;;s3;s5;s6;s4;s11;s12;s12;s12;s2s7;s1s7;s17;s7;s19;s19;s21;s21;s21;s24;s25;;s26s27;s27;s28;s25;s26;s31;s33;s33;s33;s32;s37;s37;s37;s24s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1682.269234096938</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1682.273989862730</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1682.272174403792</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1682.275098779497</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1682.274719224356</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1682.275315477883</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1682.275342798220</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1682.275373506204</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1682.275363270758</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1682.275366240601</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1682.275369914559</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1682.275369330652</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1682.275369159458</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1682.275369404063</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="42">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C H H H O C H F F N N H S O C H H C C C C C H H O O C H H H C H H H N H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="42">-0.111940 -0.104854 0.011079 -0.157380 0.033506 0.024322 -0.322909 0.026644 0.040973 0.037005 0.310825 -0.443099 0.022240 0.158277 0.154222 0.398390 0.404095 0.025626 0.855785 -0.367446 -0.121068 0.010821 0.035979 -0.219295 -0.206809 -0.191930 -0.070895 -0.014075 0.029943 0.027378 0.267776 0.289462 -0.010953 0.011119 0.009875 0.012373 -0.016740 0.013296 0.019603 0.012756 0.166483 -0.050458</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="42">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C H H H O C H F F N N H S O C H H C C C C C H H O O C H H H C H H H N H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="42">5.9765 5.9384 6.0793 5.7725 6.1049 6.0822 5.8093 0.8798 0.8491 0.8500 8.2701 5.5803 0.8709 9.1907 9.1943 7.1523 7.1059 0.7982 15.4377 8.5022 6.2129 0.8538 0.8210 5.9214 5.8391 5.7853 5.9931 6.1391 0.8623 0.8712 8.3636 8.2911 6.0882 0.8844 0.8642 0.9003 6.1458 0.8784 0.8698 0.8779 7.3195 0.7730</array>
                     <array dataType="xsd:double" dictRef="o:za" size="42">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 6.0000 1.0000 9.0000 9.0000 7.0000 7.0000 1.0000 16.0000 8.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 8.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 7.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="42">0.0235 0.0616 -0.0793 0.2275 -0.1049 -0.0822 0.1907 0.1202 0.1509 0.1500 -0.2701 0.4197 0.1291 -0.1907 -0.1943 -0.1523 -0.1059 0.2018 0.5623 -0.5022 -0.2129 0.1462 0.1790 0.0786 0.1609 0.2147 0.0069 -0.1391 0.1377 0.1288 -0.3636 -0.2911 -0.0882 0.1156 0.1358 0.0997 -0.1458 0.1216 0.1302 0.1221 -0.3195 0.2270</array>
                     <array dataType="xsd:double" dictRef="o:va" size="42">3.9198 3.9712 4.0468 3.9820 3.9917 4.0285 3.9712 1.0471 1.0050 1.0007 2.1804 4.2371 0.9759 1.1040 1.0993 3.4836 3.5559 1.0162 3.6338 1.9052 3.7686 1.0117 1.0200 3.9086 3.7292 4.0429 4.0806 3.8406 0.9996 1.0093 1.9719 2.1257 3.8215 0.9905 0.9980 0.9949 3.8662 0.9848 0.9963 0.9841 3.0787 1.0526</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="42">3.9198 3.9712 4.0468 3.9820 3.9917 4.0285 3.9712 1.0471 1.0050 1.0007 2.1804 4.2371 0.9759 1.1040 1.0993 3.4836 3.5559 1.0162 3.6338 1.9052 3.7686 1.0117 1.0200 3.9086 3.7292 4.0429 4.0806 3.8406 0.9996 1.0093 1.9719 2.1257 3.8215 0.9905 0.9980 0.9949 3.8662 0.9848 0.9963 0.9841 3.0787 1.0526</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="42">0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="46">1.3353 1.3197 1.1274 1.3920 1.1080 1.5118 0.1087 0.8692 1.3207 1.0055 1.5593 0.9632 0.9398 1.3776 1.3899 0.9392 1.0978 0.9679 1.0689 1.0645 0.8728 0.9258 1.6716 0.8055 1.0054 0.9626 0.8765 1.3970 1.4044 1.3587 0.8653 1.3639 1.1741 1.3883 0.9849 1.5341 0.9695 0.8618 0.1404 0.8930 0.9703 0.9787 0.9827 0.9780 0.9821 0.9768</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="46">0 1 0 5 0 16 1 2 1 15 2 3 2 5 2 7 3 4 3 10 4 5 4 8 5 9 6 15 6 16 6 18 10 11 11 12 11 13 11 14 15 41 16 17 18 19 18 20 20 21 20 22 20 23 23 24 23 40 24 25 24 30 25 27 25 31 26 27 26 28 26 40 27 29 30 32 30 41 31 36 32 33 32 34 32 35 36 37 36 38 36 39</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="42">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C H H H O C H F F N N H S O C H H C C C C C H H O O C H H H C H H H N H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="42">0.023497 0.061614 -0.079330 0.227542 -0.104935 -0.082219 0.190749 0.120171 0.150875 0.149996 -0.270109 0.419717 0.129136 -0.190669 -0.194338 -0.152256 -0.105866 0.201779 0.562254 -0.502225 -0.212906 0.146249 0.179010 0.078601 0.160861 0.214710 0.006916 -0.139103 0.137682 0.128780 -0.363562 -0.291079 -0.088215 0.115555 0.135806 0.099670 -0.145799 0.121554 0.130237 0.122131 -0.319476 0.226994</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1041">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040</array>
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                        z3="-0.243923"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.954418"
                        y3="-3.787772"
                        z3="-0.246316"/>
                  <atom elementType="S"
                        id="a19"
                        x3="1.616652"
                        y3="-2.688958"
                        z3="-0.262682"/>
                  <atom elementType="O"
                        id="a20"
                        x3="1.35952"
                        y3="-4.054895"
                        z3="0.211329"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.394056"
                        y3="-1.687837"
                        z3="1.057697"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.663416"
                        y3="-1.401234"
                        z3="1.809142"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.104169"
                        y3="-2.398186"
                        z3="1.481231"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.15589"
                        y3="-0.550327"
                        z3="0.431844"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.658903"
                        y3="0.740044"
                        z3="0.388055"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.420729"
                        y3="1.745908"
                        z3="-0.23288"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.043414"
                        y3="0.056419"
                        z3="-0.682308"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.647051"
                        y3="1.384178"
                        z3="-0.769184"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.993533"
                        y3="-0.249599"
                        z3="-1.104556"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.285579"
                        y3="2.104065"
                        z3="-1.258796"/>
                  <atom elementType="O"
                        id="a31"
                        x3="1.404985"
                        y3="1.015127"
                        z3="0.876592"/>
                  <atom elementType="O"
                        id="a32"
                        x3="2.885523"
                        y3="2.967293"
                        z3="-0.262514"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.35262"
                        y3="1.804157"
                        z3="2.074536"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.903741"
                        y3="1.304204"
                        z3="2.872196"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.764615"
                        y3="2.794221"
                        z3="1.893125"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.303275"
                        y3="1.885407"
                        z3="2.345753"/>
                  <atom elementType="C"
                        id="a37"
                        x3="3.618038"
                        y3="4.013538"
                        z3="-0.891615"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.784438"
                        y3="3.789535"
                        z3="-1.946393"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.00165"
                        y3="4.902183"
                        z3="-0.801624"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.571808"
                        y3="4.177133"
                        z3="-0.387606"/>
                  <atom elementType="N"
                        id="a41"
                        x3="4.326191"
                        y3="-0.892921"
                        z3="-0.107497"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.144664"
                        y3="0.093749"
                        z3="0.094198"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
               </bondArray>
               <formula concise="C16H16F2N3O4S">
                  <atomArray count="16 16 2 3 4 1" elementType="C H F N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.2507063999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H16F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15,20-21H,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37,33,5,6,28,27,3,21,4,1,2,24,26,25,12,7,14,15,41,17,16,20,32,31,11,19/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,19.2,22.1,26.3/rA:42C3C3C3C3C3C3C3HHHOCHFFNNHS3O1CHHC3C3C3C3C3HHOOCHHHCHHHN2H/rB:s1;s2;s3;s4;s1s5;;s3;s5;s6;s4;s11;s12;s12;s12;s2s7;s1s7;s17;s7;s19;s19;s21;s21;s21;s24;s25;;s26s27;s27;s28;s25;s26;s31;s33;s33;s33;s32;s37;s37;s37;s24s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1682.24844861</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2547.22065867</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4229.46910727</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7347.14052372</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3117.67141644</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3357.73648126</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1675.48803265</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00403489</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">99.000004456479</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">99.000004456479</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">198.000008912957</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-136.326511461317</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1041"
                            units="nonsi:electronvolt">-2427.4875 -677.8433 -677.8373 -528.0843 -527.9261 -527.7261 -526.3454 -398.7681 -398.5511 -395.4094 -288.5076 -286.9983 -285.4441 -285.1548 -285.1516 -285.0156 -284.7753 -284.3991 -284.2840 -284.2315 -284.0410 -283.8862 -283.7581 -283.7367 -283.5199 -283.0066 -225.6260 -169.9733 -169.8890 -169.7249 -40.9549 -39.0222 -36.5497 -36.2422 -36.2050 -35.5966 -35.1482 -32.7194 -32.3455 -30.7306 -28.9405 -28.3566 -28.1229 -27.7671 -27.0217 -26.1029 -26.0033 -25.5849 -25.3532 -24.6411 -24.1420 -23.5533 -23.1832 -22.7116 -22.2977 -21.9806 -21.3958 -21.3336 -21.3275 -20.8590 -20.7803 -20.5219 -20.3096 -20.0551 -19.6651 -19.3564 -19.0694 -18.7439 -18.7174 -18.6466 -18.4282 -18.3814 -18.2830 -18.2441 -18.0363 -17.7785 -17.6042 -17.2922 -17.2121 -17.1065 -16.8060 -16.7594 -16.7033 -16.3839 -16.1937 -15.9885 -15.9874 -15.7294 -15.5429 -15.4053 -15.1123 -14.5173 -14.3275 -13.2775 -12.9107 -12.8826 -12.5818 -12.2950 -12.1655 -3.3669 -2.0316 -1.6740 -1.5718 -1.4596 -1.1250 -0.6852 -0.2013 0.3832 0.5413 0.7780 0.8034 1.0060 1.2193 1.4761 1.6111 1.8455 1.9784 1.9816 2.1161 2.2303 2.2743 2.3586 2.5972 2.6580 2.7653 2.8494 2.9384 3.1192 3.2060 3.2788 3.3848 3.4653 3.5597 3.7083 3.8925 3.9809 4.1961 4.3579 4.4720 4.5733 4.6180 4.7441 4.8728 5.1605 5.2272 5.3619 5.4986 5.5900 5.6834 5.8454 5.8995 6.0387 6.1883 6.3458 6.4495 6.6084 6.6831 6.7810 6.8912 6.9991 7.0774 7.3607 7.3767 7.4875 7.5670 7.6457 7.7871 7.9674 8.0587 8.0991 8.1692 8.2528 8.4190 8.5560 8.6429 8.7428 8.8486 9.0075 9.0805 9.2045 9.3329 9.4646 9.5923 9.6821 9.7841 9.9439 9.9849 10.2440 10.4103 10.5030 10.5646 10.6557 10.7974 10.8786 10.9460 11.1194 11.1823 11.3148 11.4504 11.4865 11.5647 11.6031 11.8099 11.9134 11.9915 12.0747 12.1071 12.2652 12.3067 12.5257 12.7134 12.7270 12.8680 12.9906 13.0945 13.3601 13.4164 13.6029 13.7735 13.8641 14.0144 14.0981 14.1125 14.3034 14.4513 14.5298 14.7506 14.7867 15.0300 15.2847 15.3403 15.4833 15.6647 15.7991 16.0038 16.0471 16.1625 16.2649 16.4012 16.4942 16.8116 16.8815 16.9541 17.0332 17.1186 17.2471 17.4115 17.5812 17.6995 17.7309 17.8521 17.9521 18.3340 18.4609 18.6273 18.6911 18.8312 18.8760 19.0474 19.2080 19.3750 19.5887 19.6114 19.6785 19.8953 20.1014 20.2664 20.4285 20.5638 20.6686 20.9146 20.9875 21.1590 21.2273 21.2952 21.5533 21.6720 21.7334 21.9807 22.1148 22.3054 22.3905 22.6020 22.7895 22.8958 23.0065 23.3190 23.4684 23.5828 23.7870 23.9726 23.9959 24.0551 24.1623 24.3484 24.4622 24.6686 24.7409 24.9236 25.0586 25.1842 25.3118 25.4832 25.9581 26.0046 26.2242 26.4167 26.4796 26.5302 26.7022 26.8290 27.0567 27.1435 27.4007 27.5897 27.6412 27.7845 27.9070 28.0770 28.3837 28.4927 28.6416 28.8036 28.8892 29.0008 29.0991 29.2590 29.5220 29.6393 29.8114 29.8865 30.1247 30.3594 30.4715 30.7375 31.0015 31.3548 31.3878 31.5143 31.7217 32.0580 32.4600 32.6293 32.6627 32.7280 33.0580 33.1463 33.3482 33.4472 33.7388 33.8940 34.0291 34.1642 34.2562 34.4020 34.4650 34.6841 34.8569 34.9150 35.1965 35.4007 35.4762 35.6729 36.1561 36.4072 36.4944 36.5767 36.8623 36.9889 37.1895 37.1992 37.3339 37.4235 37.5367 37.7374 37.7731 37.8770 38.1488 38.3621 38.4088 38.5475 38.6819 38.8073 38.9822 39.1397 39.3698 39.4535 39.5272 39.6690 39.8204 39.8558 40.1131 40.2444 40.3231 40.5991 40.6756 40.8498 40.9279 41.1297 41.2457 41.5366 41.6061 41.8415 42.0109 42.1904 42.2711 42.6244 42.7862 42.9801 43.2741 43.4849 43.6430 43.7136 44.0048 44.1606 44.2297 44.3157 44.5327 44.6992 44.9867 45.1701 45.2464 45.4729 45.6878 45.8160 46.1528 46.2102 46.4476 46.7931 46.9600 47.2190 47.3705 47.4663 47.7461 47.8475 48.1244 48.1728 48.4451 48.5500 48.7231 48.9862 49.2085 49.7896 49.9331 50.1799 50.4304 50.6074 50.7529 50.9619 51.1825 51.3040 51.4844 52.0986 52.1758 52.2368 52.5203 52.6671 52.8999 53.1967 53.4429 53.6801 53.7661 53.9438 54.0264 54.5736 54.7863 54.9817 55.5080 55.6458 55.8843 56.0953 56.2081 56.5969 56.7429 57.4124 57.7115 57.9945 58.2543 58.5542 58.6371 58.7112 58.9563 59.0746 59.4639 59.9460 60.2052 60.3609 60.5943 60.8090 60.8857 61.1325 61.3357 61.6438 61.7989 61.9834 62.0459 62.1022 62.2864 62.4878 62.6105 63.1687 63.2561 63.6823 63.9308 64.1458 64.4612 64.6322 64.8249 65.1245 65.4887 65.6702 65.7667 65.9016 66.2164 66.5070 66.6719 66.9580 67.1684 67.5216 67.6166 67.9031 68.2662 68.4360 68.7781 68.8592 69.0604 69.5796 69.7092 70.1127 70.3454 70.5614 70.8808 71.0899 71.1776 71.7600 71.9725 72.2277 72.4208 72.4843 72.5727 72.8318 72.8941 73.1409 73.3074 73.6708 73.8395 74.0321 74.3092 74.5308 74.5769 74.7492 74.9575 75.0233 75.3306 75.4227 75.6757 75.9096 76.0604 76.3343 76.4350 76.4861 76.6258 76.8777 77.0810 77.1404 77.2102 77.4372 77.5455 77.7979 77.9200 78.2505 78.3168 78.5080 78.6272 78.8656 79.0691 79.2676 79.3366 79.4146 79.6078 79.7514 79.8063 79.8896 80.0609 80.1724 80.3829 80.4955 80.7461 80.8993 81.0670 81.2047 81.3234 81.5809 81.6041 81.7425 81.8409 82.0539 82.3537 82.5329 82.5589 82.6543 82.7970 82.9597 83.0367 83.2201 83.2993 83.4445 83.6218 83.6394 83.9113 84.1386 84.2969 84.5998 84.6590 84.8096 84.8493 85.0556 85.1750 85.3949 85.4710 85.5927 85.7463 85.7643 85.9612 86.1526 86.2672 86.3006 86.5103 86.5880 86.8298 87.1116 87.1610 87.3414 87.5636 87.8372 88.0274 88.1311 88.3445 88.4314 88.6385 88.8564 89.0265 89.0801 89.3301 89.4235 89.5364 89.7036 89.7313 89.8341 90.0987 90.3008 90.4554 90.4790 90.6211 90.7711 91.0221 91.1244 91.2822 91.5498 91.6634 91.7708 91.8318 92.0051 92.2392 92.3838 92.6324 92.7098 92.8309 92.8371 93.1811 93.3757 93.5012 93.5924 93.6390 93.8483 94.0698 94.3093 94.4821 94.6115 94.8910 95.0409 95.1501 95.4973 95.6652 95.7744 96.2120 96.3245 96.5940 96.7430 96.8116 96.9685 97.0805 97.2677 97.6335 97.8440 98.1592 98.2337 98.5084 98.6820 99.0359 99.2632 99.3730 99.5977 99.8182 99.9150 100.0057 100.1176 100.2402 100.4268 100.7587 100.9321 101.3635 101.4799 101.5325 101.7418 102.0944 102.1333 102.1836 102.4519 102.7052 103.0351 103.0588 103.1381 103.2887 103.3908 103.6306 103.6965 103.8333 104.0044 104.2076 104.2613 104.2842 104.6363 104.9946 105.1242 105.2070 105.3761 105.5692 105.7554 105.9631 106.0775 106.2692 106.6742 106.7566 106.9297 106.9930 107.5198 107.7182 107.8303 108.0845 108.2068 108.4008 108.4899 109.1014 109.1484 109.3862 109.5063 109.7249 109.8738 110.0947 110.2824 110.5388 110.8036 110.9883 111.2779 111.3957 111.5820 111.7678 111.9690 112.0892 112.3774 112.6433 112.8274 113.0061 113.0165 113.1246 113.1595 113.2475 113.6301 113.9015 114.2133 114.4853 114.8313 114.9017 115.0147 115.0829 115.5244 115.5617 115.7830 115.8587 115.9502 116.1684 116.8437 116.8613 117.2710 117.4775 117.8226 117.9971 118.1996 118.5499 118.6764 118.7920 118.9901 119.3410 119.7246 119.8802 120.0549 121.3875 121.4427 121.8766 121.9273 122.3104 122.4890 122.5285 123.0156 123.4707 123.5769 123.6357 124.1047 124.3274 124.3821 124.7724 125.4127 125.5902 125.8742 126.1180 126.4115 126.6637 127.1623 127.2430 127.4564 127.8607 127.9230 128.3198 128.3925 128.8903 129.0643 129.1842 129.4696 129.7509 130.3254 130.7468 130.8515 131.2662 131.4786 132.1788 132.2904 132.5555 132.7621 133.0656 133.2600 133.4023 133.7283 133.8206 134.1702 134.6880 134.7677 135.0958 135.3318 135.4499 135.7117 135.9389 136.5701 136.7297 137.1070 137.2632 137.7836 137.8507 138.1628 138.4559 138.6412 139.0489 139.3707 139.4613 139.6928 139.7924 140.0319 140.2130 140.2682 140.6120 140.6799 140.9357 141.0071 141.4891 141.7647 141.9987 142.1445 142.3880 142.6092 142.9299 143.2432 143.3404 143.4241 143.5574 143.7441 144.0014 144.2362 144.8260 145.0773 145.3790 145.6300 145.8056 145.9285 146.1919 146.2635 146.6823 146.9465 147.2942 147.4994 147.8548 147.8977 148.1555 148.4347 148.5925 149.1033 149.3273 150.1261 150.2611 151.0229 151.1951 151.5044 151.6826 152.1151 152.3030 152.9005 153.0941 153.1670 153.4723 153.9566 154.6871 155.4487 156.3531 156.5496 156.7739 157.0349 157.7931 158.3958 158.9218 159.6731 159.7605 160.4466 161.2804 162.0901 162.5761 164.7352 165.0301 166.6777 167.1143 167.2087 167.9863 168.4434 170.8623 171.2277 171.8827 172.2759 173.7346 173.9665 175.9660 176.5846 177.8213 178.1264 180.0242 180.0494 181.4505 182.6847 183.3018 183.6117 184.5959 184.6651 184.7772 185.5198 185.7913 186.1840 186.2849 186.3462 186.8392 186.9639 187.1473 188.1073 188.3000 188.8302 189.0761 189.6760 190.1468 190.8860 191.8917 192.1478 193.7959 194.5401 195.9209 198.1533 198.4189 199.4823 199.6087 200.6035 201.9523 202.0153 202.3488 203.1640 204.4787 204.8446 207.0222 226.0798 227.3163 230.1726 232.8027 236.9910 240.8495 242.3119 243.6644 244.9161 245.4566 248.9441 256.9309 264.5547 570.5691 618.2296 620.6555 624.1233 628.4133 628.6466 629.1945 629.9362 631.3076 632.2285 633.5611 636.3332 636.5426 640.3371 641.3250 643.9871 651.5851 887.9851 895.3198 897.3072 1188.3834 1204.1906 1207.1544 1210.6933 1549.6071 1560.4698</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="42">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C H H H O C H F F N N H S O C H H C C C C C H H O O C H H H C H H H N H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="42">0.024262 0.058425 -0.073512 0.231912 -0.103594 -0.079866 0.189934 0.117385 0.149180 0.149046 -0.275258 0.423783 0.122511 -0.185426 -0.189626 -0.153341 -0.103281 0.196015 0.569710 -0.500890 -0.194841 0.142698 0.171369 0.082572 0.158581 0.220501 0.005841 -0.142117 0.136405 0.127896 -0.366824 -0.289692 -0.086279 0.111424 0.130673 0.101487 -0.144798 0.119151 0.129754 0.119800 -0.325137 0.224166</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="42">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C H H H O C H F F N N H S O C H H C C C C C H H O O C H H H C H H H N H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="42">-0.114711 -0.107559 0.011146 -0.169524 0.033437 0.024223 -0.334436 0.026848 0.041149 0.037092 0.324091 -0.484420 0.020551 0.181832 0.177032 0.409457 0.414383 0.021448 0.847416 -0.335892 -0.142760 0.010891 0.037516 -0.222748 -0.216373 -0.201733 -0.076164 -0.014699 0.029904 0.027588 0.280350 0.309280 -0.022273 0.009163 0.009573 0.012198 -0.023814 0.012297 0.018572 0.011888 0.175028 -0.047247</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="42">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="42">C C C C C C C H H H O C H F F N N H S O C H H C C C C C H H O O C H H H C H H H N H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="42">5.9757 5.9416 6.0735 5.7681 6.1036 6.0799 5.8101 0.8826 0.8508 0.8510 8.2753 5.5762 0.8775 9.1854 9.1896 7.1533 7.1033 0.8040 15.4303 8.5009 6.1948 0.8573 0.8286 5.9174 5.8414 5.7795 5.9942 6.1421 0.8636 0.8721 8.3668 8.2897 6.0863 0.8886 0.8693 0.8985 6.1448 0.8808 0.8702 0.8802 7.3251 0.7758</array>
                     <array dataType="xsd:double" dictRef="o:za" size="42">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 6.0000 1.0000 9.0000 9.0000 7.0000 7.0000 1.0000 16.0000 8.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 8.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 7.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="42">0.0243 0.0584 -0.0735 0.2319 -0.1036 -0.0799 0.1899 0.1174 0.1492 0.1490 -0.2753 0.4238 0.1225 -0.1854 -0.1896 -0.1533 -0.1033 0.1960 0.5697 -0.5009 -0.1948 0.1427 0.1714 0.0826 0.1586 0.2205 0.0058 -0.1421 0.1364 0.1279 -0.3668 -0.2897 -0.0863 0.1114 0.1307 0.1015 -0.1448 0.1192 0.1298 0.1198 -0.3251 0.2242</array>
                     <array dataType="xsd:double" dictRef="o:va" size="42">3.9223 3.9793 4.0520 3.9817 3.9968 4.0354 3.9915 1.0486 1.0060 1.0014 2.1785 4.2513 0.9785 1.1102 1.1038 3.5011 3.5623 1.0207 3.7057 1.9261 3.7705 1.0167 1.0239 3.9097 3.7213 4.0395 4.0921 3.8443 1.0002 1.0106 1.9543 2.1276 3.8277 0.9906 0.9984 0.9953 3.8706 0.9855 0.9969 0.9849 3.0870 1.0509</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="42">3.9223 3.9793 4.0520 3.9817 3.9968 4.0354 3.9915 1.0486 1.0060 1.0014 2.1785 4.2513 0.9785 1.1102 1.1038 3.5011 3.5623 1.0207 3.7057 1.9261 3.7705 1.0167 1.0239 3.9097 3.7213 4.0395 4.0921 3.8443 1.0002 1.0106 1.9543 2.1276 3.8277 0.9906 0.9984 0.9953 3.8706 0.9855 0.9969 0.9849 3.0870 1.0509</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="42">-0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="47">1.3506 1.3102 1.1262 1.3875 1.1063 1.5208 0.1111 0.8656 1.3110 1.0101 1.5744 0.9635 0.9393 1.3826 1.3956 0.9550 1.0920 0.9719 1.0801 1.0712 0.8819 0.9292 1.6976 0.8197 0.1052 1.0097 0.9630 0.8693 1.4058 1.3998 1.3573 0.8545 1.3637 1.1785 1.3897 0.9855 1.5450 0.9704 0.8642 0.1315 0.8967 0.9707 0.9805 0.9835 0.9791 0.9828 0.9780</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="47">0 1 0 5 0 16 1 2 1 15 2 3 2 5 2 7 3 4 3 10 4 5 4 8 5 9 6 15 6 16 6 18 10 11 11 12 11 13 11 14 15 41 16 17 18 19 18 20 18 23 20 21 20 22 20 23 23 24 23 40 24 25 24 30 25 27 25 31 26 27 26 28 26 40 27 29 30 32 30 41 31 36 32 33 32 34 32 35 36 37 36 38 36 39</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.020807129</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1682.275369773393</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">20.55509 -20.70639 -0.15130 6.91058 -6.18887 0.72171 4.10340 -3.99912 0.10428</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.74473</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.89297</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">384.38</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1682.27536977</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.32037865</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02065273</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-1681.93150585</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02348527</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.32037865</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.34386392</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1681.93150585</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1681.93056164</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1681.93056164</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.07514999</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1682.00571163</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.26965814</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
