<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-MILES</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">GMALLOCI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">remark line goes here</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">28</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">28</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF(Conver=8)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt(Tight)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Int=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="-1" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="-4.0338" y3="0.7196" z3="0.1179"/>
                  <atom elementType="O" id="a2" x3="-3.7546" y3="-1.6565" z3="-0.1636"/>
                  <atom elementType="O" id="a3" x3="1.3914" y3="-2.4482" z3="-0.1858"/>
                  <atom elementType="O" id="a4" x3="4.1343" y3="-0.6797" z3="-1.2156"/>
                  <atom elementType="O" id="a5" x3="4.3305" y3="-1.0159" z3="1.0380"/>
                  <atom elementType="N" id="a6" x3="0.8121" y3="1.4692" z3="0.2774"/>
                  <atom elementType="N" id="a7" x3="2.0786" y3="0.9738" z3="0.2351"/>
                  <atom elementType="C" id="a8" x3="-0.3380" y3="0.6741" z3="0.1651"/>
                  <atom elementType="C" id="a9" x3="-0.2158" y3="-0.7216" z3="-0.0009"/>
                  <atom elementType="C" id="a10" x3="-2.7232" y3="0.3513" z3="0.0924"/>
                  <atom elementType="C" id="a11" x3="-1.6411" y3="1.2062" z3="0.2104"/>
                  <atom elementType="C" id="a12" x3="-2.5655" y3="-1.0028" z3="-0.0681"/>
                  <atom elementType="C" id="a13" x3="-1.3176" y3="-1.5788" z3="-0.1196"/>
                  <atom elementType="C" id="a14" x3="0.7104" y3="2.9100" z3="0.4504"/>
                  <atom elementType="C" id="a15" x3="1.1412" y3="-1.2632" z3="-0.0466"/>
                  <atom elementType="C" id="a16" x3="2.2754" y3="-0.2962" z3="0.0847"/>
                  <atom elementType="C" id="a17" x3="-4.6818" y3="-0.5586" z3="-0.0434"/>
                  <atom elementType="C" id="a18" x3="0.6912" y3="3.6289" z3="-0.8828"/>
                  <atom elementType="C" id="a19" x3="3.7064" y3="-0.7117" z3="0.0550"/>
                  <atom elementType="H" id="a20" x3="-1.81147" y3="2.27542" z3="0.33629"/>
                  <atom elementType="H" id="a21" x3="-1.20782" y3="-2.65569" z3="-0.24749"/>
                  <atom elementType="H" id="a22" x3="-0.25805" y3="3.08132" z3="0.92035"/>
                  <atom elementType="H" id="a23" x3="1.62508" y3="3.20922" z3="0.96219"/>
                  <atom elementType="H" id="a24" x3="-5.23467" y3="-0.73295" z3="0.87966"/>
                  <atom elementType="H" id="a25" x3="-5.21149" y3="-0.50817" z3="-0.9947"/>
                  <atom elementType="H" id="a26" x3="0.67957" y3="2.89677" z3="-1.69024"/>
                  <atom elementType="H" id="a27" x3="-0.19978" y3="4.25361" z3="-0.94593"/>
                  <atom elementType="H" id="a28" x3="1.5800" y3="4.25361" z3="-0.97156"/>
               </atomArray>
               <bondArray/>
               <formula concise="C12H9N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0338,.7196,.1179;-3.7546,-1.6565,-.1636;1.3914,-2.4482,-.1858;4.1343,-.6797,-1.2156;4.3305,-1.0159,1.038;.8121,1.4692,.2774;2.0786,.9738,.2351;-.338,.6741,.1651;-.2158,-.7216,-.0009;-2.7232,.3513,.0924;-1.6411,1.2062,.2104;-2.5655,-1.0028,-.0681;-1.3176,-1.5788,-.1196;.7104,2.91,.4504;1.1412,-1.2632,-.0466;2.2754,-.2962,.0847;-4.6818,-.5586,-.0434;.6912,3.6289,-.8828;3.7064,-.7117,.055;-1.8115,2.2754,.3363;-1.2078,-2.6557,-.2475;-.2581,3.0813,.9204;1.6251,3.2092,.9622;-5.2347,-.7329,.8797;-5.2115,-.5082,-.9947;.6796,2.8968,-1.6902;-.1998,4.2536,-.9459;1.58,4.2536,-.9716;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=mol.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=52</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=10Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,38=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,38=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">remark line goes here</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 12 13 14 14 14 15 16 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">10 17 12 17 15 19 19 7 8 14 16 9 11 13 15 11 12 20 13 21 18 22 23 16 19 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3616 1.4421 1.3603 1.4421 1.2191 1.3411 1.2035 1.3606 1.4027 1.4547 1.2939 1.4108 1.4083 1.401 1.4618 1.3841 1.3727 1.09 1.3754 1.09 1.5148 1.09 1.09 1.4962 1.4904 1.09 1.09 1.09 1.09 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">10 12 7 7 8 6 6 6 9 8 8 13 1 1 11 8 8 10 2 2 10 9 9 12 6 6 6 18 18 22 3 3 9 7 7 15 1 1 1 2 2 24 14 14 14 26 26 27 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">17 17 8 14 14 16 9 11 11 13 15 15 11 12 12 10 20 20 10 13 13 12 21 21 18 22 23 22 23 23 9 16 16 15 19 19 2 24 25 24 25 25 26 27 28 27 28 28 5 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">100.9917 100.9721 123.6654 115.4292 120.9053 120.1695 119.9445 122.8159 117.2396 123.1702 116.7828 120.047 125.7223 112.3091 121.9686 119.1634 121.2636 119.5729 112.4476 126.1032 121.4492 117.0089 122.3587 120.6324 111.4855 105.6084 105.6084 107.074 107.0736 119.9997 123.6575 118.859 117.4835 121.9542 114.9596 123.0861 113.2794 105.96 105.9601 105.9581 105.958 120.0001 109.4711 109.4713 109.4711 109.4712 109.4713 109.4714 127.9111 108.577 123.5119</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">17 17 10 10 10 17 17 12 12 12 8 14 7 7 14 14 7 7 7 8 8 8 6 6 6 6 11 11 6 6 9 9 8 8 15 15 8 8 13 13 1 1 12 12 1 1 11 11 2 2 10 10 6 6 6 22 22 22 23 23 23 3 3 9 9 7 7 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">10 10 17 17 17 12 12 17 17 17 7 7 8 8 8 8 14 14 14 14 14 14 16 16 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">11 12 2 24 25 10 13 1 24 25 16 16 9 11 9 11 18 22 23 18 22 23 15 19 13 15 13 15 10 20 10 20 12 21 12 21 3 16 3 16 8 20 8 20 2 13 2 13 9 21 9 21 26 27 28 26 27 28 26 27 28 7 19 7 19 4 5 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-179.9479 0.0649 -0.1048 115.6388 -115.8484 -0.0583 179.9439 0.1023 -115.6425 115.8472 -0.0303 179.9697 0.0584 -179.9552 -179.9416 0.0448 89.9974 -154.0533 -25.9516 -90.0026 25.9467 154.0484 -0.0395 -179.9703 179.9824 -0.0141 -0.0048 179.9987 -179.9755 0.0243 0.0113 -179.989 -0.0015 179.9982 179.9949 -0.0054 -179.9802 -0.0485 0.0232 179.9549 -179.9981 0.0021 -0.0121 179.9882 -0.0046 179.9933 -179.9923 0.0056 179.9989 -0.0008 0.0013 -179.9985 4.4142 124.4141 -115.5857 -110.6341 9.3658 129.3659 119.4624 -120.5377 -0.5375 -179.9859 -0.0608 0.0789 -179.9959 -90.0533 89.9279 90.0167 -90.002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 30 out of a maximum of 160</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="78">0.00023 0.00168 0.00261 0.00420 0.01071 0.01167 0.01615 0.01727 0.01799 0.02034 0.02111 0.02202 0.02217 0.02258 0.02352 0.02366 0.03011 0.03957 0.04674 0.05447 0.05632 0.05845 0.07448 0.09464 0.09904 0.11398 0.11684 0.11955 0.12773 0.15140 0.15620 0.16022 0.16184 0.16342 0.18706 0.21852 0.23241 0.23562 0.24320 0.24728 0.24981 0.25024 0.25056 0.25321 0.25485 0.26414 0.28354 0.29062 0.31874 0.32781 0.33436 0.34577 0.34707 0.34792 0.34819 0.34827 0.34838 0.34863 0.35014 0.35186 0.36367 0.37312 0.37474 0.38297 0.40276 0.42301 0.43879 0.46404 0.47360 0.47803 0.49040 0.49446 0.51876 0.54971 0.62704 0.66007 0.94405 0.98715</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-5.01814561e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="150">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="150">2.57347 2.72307 2.59209 2.70942 2.35647 2.37287 2.37184 2.55802 2.60353 2.78077 2.47086 2.68385 2.69658 2.68758 2.74957 2.58942 2.66195 2.04203 2.57828 2.04617 2.88962 2.06467 2.06040 2.76891 2.90765 2.06603 2.06885 2.06663 2.06751 2.06672 1.86184 1.86002 2.15098 1.98061 2.14968 2.09859 2.06983 2.11390 2.09945 2.10791 2.09059 2.08467 2.22149 1.91299 2.14870 2.03741 2.14234 2.10342 1.90871 2.25599 2.11848 2.05440 2.07579 2.15299 1.97435 1.89821 1.83794 1.94590 1.92797 1.87381 2.15230 2.13423 1.99665 2.15913 2.04691 2.07715 1.87863 1.90590 1.90551 1.91434 1.91538 1.94289 1.95131 1.91450 1.92598 1.88743 1.89168 1.89153 2.25606 2.00731 2.01981 3.10545 -0.03827 0.06459 2.14174 -2.01356 0.04377 -3.10136 -0.06648 -2.13821 2.00536 -0.02358 -3.10066 0.03649 -3.10980 3.10738 -0.03891 1.63664 -2.47441 -0.47052 -1.44049 0.73164 2.73554 -0.00745 3.13454 3.12866 -0.01897 -0.00826 3.12729 -3.12996 0.01890 0.00685 -3.12748 0.00418 -3.13811 -3.13139 0.00950 3.13042 -0.00815 -0.01714 3.12748 3.13746 -0.01123 -0.00175 3.13275 -0.00343 3.14137 3.13615 -0.00224 -3.13669 0.00564 0.00099 -3.13986 1.07977 -3.10977 -1.02701 -1.06616 1.02749 3.11024 3.13501 -1.05453 1.02823 -3.11635 0.02484 0.02225 -3.11975 -1.64638 1.49837 1.49559 -1.64284</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="150">0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="150">-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="150">0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="150">0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="150">2.57347 2.72307 2.59209 2.70942 2.35647 2.37287 2.37184 2.55802 2.60353 2.78077 2.47086 2.68385 2.69658 2.68758 2.74957 2.58942 2.66195 2.04203 2.57828 2.04617 2.88962 2.06467 2.06040 2.76891 2.90765 2.06603 2.06885 2.06663 2.06751 2.06672 1.86184 1.86002 2.15098 1.98061 2.14969 2.09859 2.06983 2.11390 2.09945 2.10791 2.09059 2.08467 2.22149 1.91299 2.14870 2.03741 2.14234 2.10342 1.90871 2.25599 2.11848 2.05440 2.07579 2.15299 1.97435 1.89821 1.83794 1.94590 1.92797 1.87381 2.15230 2.13423 1.99665 2.15913 2.04691 2.07715 1.87863 1.90590 1.90551 1.91435 1.91538 1.94289 1.95131 1.91450 1.92598 1.88743 1.89168 1.89153 2.25606 2.00731 2.01981 3.10545 -0.03826 0.06459 2.14173 -2.01357 0.04376 -3.10136 -0.06648 -2.13821 2.00537 -0.02358 -3.10066 0.03648 -3.10981 3.10738 -0.03892 1.63664 -2.47441 -0.47051 -1.44049 0.73165 2.73555 -0.00745 3.13455 3.12867 -0.01897 -0.00826 3.12729 -3.12996 0.01890 0.00685 -3.12748 0.00418 -3.13811 -3.13139 0.00950 3.13042 -0.00815 -0.01713 3.12749 3.13745 -0.01123 -0.00175 3.13275 -0.00343 3.14137 3.13615 -0.00223 -3.13669 0.00564 0.00099 -3.13987 1.07978 -3.10976 -1.02700 -1.06615 1.02749 3.11025 3.13502 -1.05452 1.02824 -3.11636 0.02483 0.02225 -3.11976 -1.64637 1.49839 1.49560 -1.64282</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000001 0.000000 0.000040 0.000010</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.740303e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 12 13 14 14 14 15 16 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">10 17 12 17 15 19 19 7 8 14 16 9 11 13 15 11 12 20 13 21 18 22 23 16 19 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3618 1.441 1.3717 1.4338 1.247 1.2557 1.2551 1.3536 1.3777 1.4715 1.3075 1.4202 1.427 1.4222 1.455 1.3703 1.4086 1.0806 1.3644 1.0828 1.5291 1.0926 1.0903 1.4652 1.5387 1.0933 1.0948 1.0936 1.0941 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">10 12 7 7 8 6 6 6 9 8 8 13 1 1 11 8 8 10 2 2 10 9 9 12 6 6 6 18 18 22 3 3 9 7 7 15 1 1 1 2 2 24 14 14 14 26 26 27 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">17 17 8 14 14 16 9 11 11 13 15 15 11 12 12 10 20 20 10 13 13 12 21 21 18 22 23 22 23 23 9 16 16 15 19 19 2 24 25 24 25 25 26 27 28 27 28 28 5 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">106.6755 106.5715 123.2423 113.4806 123.1679 120.2406 118.5925 121.1174 120.2895 120.7744 119.7821 119.4426 127.2823 109.6062 123.1114 116.7347 122.747 120.517 109.361 129.2586 121.3801 117.7084 118.9342 123.3574 113.1222 108.7595 105.3063 111.492 110.4644 107.3616 123.3179 122.2822 114.3996 123.709 117.2793 119.0117 107.6378 109.2 109.1779 109.6839 109.7429 111.3193 111.8017 109.693 110.3503 108.1416 108.3854 108.3765 129.2627 115.0103 115.7267</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">17 17 10 10 10 17 17 12 12 12 8 14 7 7 14 14 7 7 7 8 8 8 6 6 6 6 11 11 6 6 9 9 8 8 15 15 8 8 13 13 1 1 12 12 1 1 11 11 2 2 10 10 6 6 6 22 22 22 23 23 23 3 3 9 9 7 7 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">10 10 17 17 17 12 12 17 17 17 7 7 8 8 8 8 14 14 14 14 14 14 16 16 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">11 12 2 24 25 10 13 1 24 25 16 16 9 11 9 11 18 22 23 18 22 23 15 19 13 15 13 15 10 20 10 20 12 21 12 21 3 16 3 16 8 20 8 20 2 13 2 13 9 21 9 21 26 27 28 26 27 28 26 27 28 7 19 7 19 4 5 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">177.9291 -2.1925 3.701 122.7124 -115.3687 2.5077 -177.6949 -3.8091 -122.5105 114.8988 -1.3513 -177.6547 2.0909 -178.1786 178.0399 -2.2296 93.7724 -141.7734 -26.9586 -82.5342 41.9201 156.7349 -0.4268 179.5961 179.2593 -1.0868 -0.4735 179.1804 -179.3335 1.0827 0.3924 -179.1914 0.2396 -179.8006 -179.4155 0.5443 179.3597 -0.4671 -0.9818 179.1914 179.7629 -0.6434 -0.1004 179.4933 -0.1964 179.9874 179.6881 -0.1281 -179.7191 0.323 0.0569 -179.9009 61.8661 -178.1767 -58.8433 -61.0866 58.8706 178.2039 179.6227 -60.4201 58.9132 -178.5537 1.423 1.2751 -178.7482 -94.3309 85.8505 85.6909</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.0338" y3="0.7196" z3="0.1179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.7546" y3="-1.6565" z3="-0.1636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.3914" y3="-2.4482" z3="-0.1858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.1343" y3="-0.6797" z3="-1.2156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.3305" y3="-1.0159" z3="1.0380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.8121" y3="1.4692" z3="0.2774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.0786" y3="0.9738" z3="0.2351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.3380" y3="0.6741" z3="0.1651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.2158" y3="-0.7216" z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.7232" y3="0.3513" z3="0.0924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.6411" y3="1.2062" z3="0.2104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.5655" y3="-1.0028" z3="-0.0681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.3176" y3="-1.5788" z3="-0.1196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.7104" y3="2.9100" z3="0.4504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.1412" y3="-1.2632" z3="-0.0466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.2754" y3="-0.2962" z3="0.0847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.6818" y3="-0.5586" z3="-0.0434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.6912" y3="3.6289" z3="-0.8828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.7064" y3="-0.7117" z3="0.0550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.81147" y3="2.27542" z3="0.33629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.20782" y3="-2.65569" z3="-0.24749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.25805" y3="3.08132" z3="0.92035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.62508" y3="3.20922" z3="0.96219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.23467" y3="-0.73295" z3="0.87966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.21149" y3="-0.50817" z3="-0.9947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="0.67957" y3="2.89677" z3="-1.69024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.19978" y3="4.25361" z3="-0.94593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.5800" y3="4.25361" z3="-0.97156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0338,.7196,.1179;-3.7546,-1.6565,-.1636;1.3914,-2.4482,-.1858;4.1343,-.6797,-1.2156;4.3305,-1.0159,1.038;.8121,1.4692,.2774;2.0786,.9738,.2351;-.338,.6741,.1651;-.2158,-.7216,-.0009;-2.7232,.3513,.0924;-1.6411,1.2062,.2104;-2.5655,-1.0028,-.0681;-1.3176,-1.5788,-.1196;.7104,2.91,.4504;1.1412,-1.2632,-.0466;2.2754,-.2962,.0847;-4.6818,-.5586,-.0434;.6912,3.6289,-.8828;3.7064,-.7117,.055;-1.8115,2.2754,.3363;-1.2078,-2.6557,-.2475;-.2581,3.0813,.9204;1.6251,3.2092,.9622;-5.2347,-.7329,.8797;-5.2115,-.5082,-.9947;.6796,2.8968,-1.6902;-.1998,4.2536,-.9459;1.58,4.2536,-.9716;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.408951 0.000000 6.289673 5.206592 0.000000 8.393695 8.018453 3.422219 0.000000 8.591860 8.198967 3.491057 2.286971 0.000000 4.906128 5.551507 3.987000 4.228928 4.374171 0.000000 6.118806 6.411214 3.515606 3.010730 3.110403 1.360600 0.000000 3.696381 4.148843 3.586462 4.872430 5.041126 1.402685 2.436119 0.000000 4.082682 3.663825 2.366100 4.516705 4.672769 2.435905 2.862577 1.410839 0.000000 1.361605 2.271692 4.984429 7.056850 7.246936 3.712448 4.844084 2.408042 2.728896 0.000000 2.443430 3.577962 4.765257 6.240620 6.425158 2.468167 3.727035 1.408280 2.406770 1.384095 0.000000 2.270939 1.360295 4.214272 6.805033 6.984157 4.199802 5.056337 2.797880 2.367420 1.372668 2.410759 0.000000 3.566061 2.438635 2.845860 5.633188 5.792920 3.739457 4.263303 2.473101 1.401016 2.397069 2.823079 1.375385 0.000000 5.236014 6.416085 5.438641 5.233029 5.372438 1.454708 2.380587 2.485918 3.774922 4.297059 2.913775 5.129363 4.958529 0.000000 5.544293 4.912966 1.219099 3.265835 3.377743 2.771154 2.441770 2.446626 1.461803 4.190408 3.728965 3.715898 2.480046 4.224713 0.000000 6.390536 6.186515 2.342164 2.300731 2.377012 2.301090 1.293928 2.788872 2.528709 5.040369 4.196663 4.894583 3.820530 3.586458 1.496241 0.000000 1.442122 1.442058 6.361967 8.894512 9.088460 5.864966 6.937494 4.520135 4.469176 2.163902 3.524882 2.162556 3.516313 6.430462 5.865475 6.963325 0.000000 5.638355 6.943907 6.156885 5.525371 6.205493 2.454584 3.197520 3.299726 4.530700 4.832370 3.536126 5.720356 5.633639 1.514796 4.983410 4.341907 6.863591 0.000000 7.871675 7.523759 2.903901 1.341099 1.203465 3.630807 2.350123 4.276650 3.922611 6.516987 5.683155 6.279858 5.101267 4.716892 2.625781 1.490397 8.390174 5.367654 0.000000 2.721584 4.414254 5.730928 6.818598 7.003498 2.745283 4.103303 2.182807 3.412036 2.143122 1.090003 3.388041 3.912385 2.602987 4.624575 4.835187 4.051497 3.095391 6.280836 0.000000 4.417268 2.737062 2.608218 5.777544 5.917295 4.622803 4.920025 3.466168 2.187605 3.384360 3.913003 2.146514 1.090000 5.928197 2.738116 4.220233 4.063001 6.595905 5.293407 5.002103 0.000000 4.525255 5.987299 5.875359 6.164438 6.152710 2.039004 3.220426 2.524184 3.913143 3.770341 2.435761 4.793891 4.890896 1.090000 4.665592 4.303989 5.809251 2.110040 5.554520 1.844916 5.931205 0.000000 6.239708 7.340544 5.777447 5.114944 5.017637 2.039005 2.394043 3.303917 4.446091 5.275583 3.904511 6.030221 5.723178 1.090001 4.610243 3.671631 7.415148 2.110036 4.530839 3.615745 6.624637 1.887932 0.000000 2.032798 2.032718 6.926911 9.600549 9.570664 6.463405 7.537398 5.144683 5.095544 2.846552 4.137869 2.845266 4.130063 6.985643 6.464584 7.564646 1.090001 7.566237 8.979045 4.589536 4.602490 6.270332 7.912249 0.000000 2.032794 2.032712 6.929372 9.349974 9.769300 6.466210 7.540163 5.147213 5.098050 2.848168 4.139929 2.846842 4.132121 6.988632 6.467274 7.567269 1.089994 7.208996 8.981762 4.591301 4.604296 6.410025 8.024157 1.887932 0.000000 5.497754 6.536418 5.598102 4.995156 6.006794 2.434569 3.059744 3.068876 4.092451 4.608261 3.443250 5.326205 5.146487 2.140903 4.496666 3.986495 6.587560 1.090004 5.022810 3.270807 6.039336 2.779995 2.833196 7.399830 6.839735 0.000000 5.321717 6.941051 6.929928 6.572254 7.226835 3.205211 4.164493 3.750518 5.064193 4.761701 3.563876 5.830700 5.995778 2.140900 5.748236 5.281050 6.637803 1.089997 6.396437 2.855673 7.017292 2.204691 2.839329 7.317696 6.913332 1.779963 0.000000 6.722418 8.002509 6.750352 5.560715 6.274657 3.146825 3.530125 4.217062 5.377713 5.905723 4.589033 6.755091 6.568023 2.140902 5.610997 4.722292 7.951666 1.090003 5.498155 4.138330 7.485629 2.886523 2.198220 8.644797 8.294542 1.779969 1.779965 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.7007176 0.2488012 0.1927845</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-24.2378 9.0947 1.5731</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">25.9357</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-181.7190 -114.6318 -115.3128</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">22.8848 4.6775 -0.1060</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-44.4978 22.5894 21.9084 22.8848 4.6775 -0.1060</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-468.4562 37.2508 7.1044 -21.7313 58.2595 16.5506 -38.9804 -4.2731 7.2810 1.1848</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5819.9504 -1789.2187 -278.4645 388.2632 69.3599 34.5772 22.1498 18.1365 12.2762 -1213.8073 -948.7175 -357.8525 2.0131 -0.7655 24.0651</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.046961" y3="0.659192" z3="0.10548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.762284" y3="-1.653297" z3="-0.150816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.404776" y3="-2.489211" z3="-0.181977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.139065" y3="-0.728458" z3="-1.198568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.323505" y3="-1.045117" z3="1.044513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.793457" y3="1.475274" z3="0.28077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.055035" y3="0.978397" z3="0.235761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.341117" y3="0.679037" z3="0.169361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.183811" y3="-0.726518" z3="0.007784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.714273" y3="0.343137" z3="0.091825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.653585" y3="1.216567" z3="0.206238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.543684" y3="-1.025078" z3="-0.059929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.290717" y3="-1.589639" z3="-0.106369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.734418" y3="2.933167" z3="0.451107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.16532" y3="-1.284692" z3="-0.044198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.263476" y3="-0.299522" z3="0.080572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.753799" y3="-0.600312" z3="-0.046258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.71891" y3="3.69754" z3="-0.898225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.709443" y3="-0.74047" z3="0.026844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.850228" y3="2.27623" z3="0.317504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.156444" y3="-2.65879" z3="-0.228282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.186991" y3="3.145854" z3="0.986796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.647143" y3="3.182139" z3="0.989836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.34119" y3="-0.771203" z3="0.857532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.31479" y3="-0.564093" z3="-0.981655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="0.659235" y3="2.998116" z3="-1.734152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.138535" y3="4.371728" z3="-0.955797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.626098" y3="4.293061" z3="-1.017126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.047,.6592,.1055;-3.7623,-1.6533,-.1508;1.4048,-2.4892,-.182;4.1391,-.7285,-1.1986;4.3235,-1.0451,1.0445;.7935,1.4753,.2808;2.055,.9784,.2358;-.3411,.679,.1694;-.1838,-.7265,.0078;-2.7143,.3431,.0918;-1.6536,1.2166,.2062;-2.5437,-1.0251,-.0599;-1.2907,-1.5896,-.1064;.7344,2.9332,.4511;1.1653,-1.2847,-.0442;2.2635,-.2995,.0806;-4.7538,-.6003,-.0463;.7189,3.6975,-.8982;3.7094,-.7405,.0268;-1.8502,2.2762,.3175;-1.1564,-2.6588,-.2283;-.187,3.1459,.9868;1.6471,3.1821,.9898;-5.3412,-.7712,.8575;-5.3148,-.5641,-.9817;.6592,2.9981,-1.7342;-.1385,4.3717,-.9558;1.6261,4.2931,-1.0171;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.343999 0.000000 6.302103 5.234332 0.000000 8.404590 8.023991 3.407352 0.000000 8.593669 8.196260 3.479751 2.272818 0.000000 4.911859 5.543374 4.037943 4.270594 4.404192 0.000000 6.111728 6.396598 3.552696 3.051858 3.145574 1.356648 0.000000 3.706448 4.152913 3.634470 4.891247 5.049484 1.390562 2.415692 0.000000 4.105322 3.699938 2.380483 4.488045 4.635969 2.424348 2.823321 1.423530 0.000000 1.369720 2.267808 5.006368 7.055613 7.236379 3.690745 4.813582 2.398064 2.748539 0.000000 2.459485 3.579137 4.820484 6.269880 6.445426 2.461808 3.716377 1.418757 2.444422 1.378778 0.000000 2.263618 1.374011 4.212946 6.785545 6.955463 4.183819 5.024894 2.794259 2.379648 1.387135 2.426540 0.000000 3.563566 2.472786 2.842645 5.605093 5.756781 3.726574 4.231539 2.474805 1.408279 2.408613 2.846786 1.375067 0.000000 5.305846 6.451224 5.500215 5.265031 5.390772 1.468998 2.368867 2.513416 3.799076 4.327910 2.951141 5.164767 4.986756 0.000000 5.564976 4.942522 1.235795 3.238074 3.349152 2.803800 2.447762 2.484188 1.460963 4.209462 3.776935 3.718112 2.475677 4.268646 0.000000 6.382896 6.180294 2.366651 2.310416 2.393493 2.313208 1.304073 2.783768 2.485324 5.019076 4.202104 4.863636 3.785716 3.595218 1.480565 0.000000 1.452237 1.450108 6.443167 8.968126 9.153419 5.931868 6.995147 4.599456 4.572050 2.251406 3.602240 2.250605 3.602127 6.546249 5.958553 7.024864 0.000000 5.740427 7.019343 6.265725 5.601529 6.265790 2.516755 3.234949 3.372648 4.605220 4.900914 3.606078 5.800895 5.711384 1.550872 5.074572 4.395479 7.010558 0.000000 7.882070 7.529377 2.900550 1.298597 1.227001 3.671100 2.394831 4.294455 3.893325 6.514795 5.711763 6.260202 5.073503 4.746197 2.602650 1.512661 8.464718 5.430928 0.000000 2.735946 4.395050 5.792578 6.870099 7.048040 2.762599 4.116083 2.202360 3.448097 2.129401 1.083483 3.394403 3.929080 2.670171 4.680227 4.859341 4.103357 3.177828 6.332054 0.000000 4.413104 2.794176 2.567245 5.719270 5.852673 4.599101 4.874224 3.458897 2.176101 3.397185 3.931201 2.149835 1.084424 5.941962 2.704186 4.166220 4.148666 6.660984 5.236592 5.013346 0.000000 4.675423 6.091694 5.971073 6.204907 6.157283 2.061696 3.207586 2.603295 3.994214 3.878576 2.546040 4.903704 4.983786 1.086827 4.745675 4.323962 5.996391 2.162942 5.586342 1.992626 6.009172 0.000000 6.290482 7.344687 5.796215 5.127530 5.003558 2.035914 2.364633 3.300284 4.426559 5.280937 3.920753 6.030399 5.709865 1.088707 4.610202 3.650834 7.506829 2.166110 4.535119 3.674821 6.592447 1.834495 0.000000 2.070421 2.070700 7.038479 9.700754 9.670384 6.558446 7.625736 5.251430 5.227105 2.954447 4.239557 2.955035 4.243262 7.127451 6.588738 7.658792 1.091361 7.731569 9.088726 4.665329 4.717423 6.475015 8.030144 0.000000 2.070188 2.070491 7.035491 9.457772 9.860703 6.562273 7.627300 5.254298 5.228032 2.956031 4.241022 2.956538 4.243941 7.132781 6.587103 7.656922 1.091325 7.387423 9.082123 4.664594 4.716691 6.628185 8.147978 1.851000 0.000000 5.568042 6.610025 5.751160 5.126737 6.123364 2.529225 3.147711 3.162625 4.197377 4.665154 3.505448 5.408124 5.243996 2.187516 4.631902 4.091605 6.715550 1.091572 5.136332 3.320816 6.129023 2.853328 2.903436 7.545177 6.996039 0.000000 5.494090 7.076756 7.074820 6.660983 7.297482 3.284380 4.212631 3.865616 5.188704 4.895046 3.687919 5.976022 6.130820 2.193372 5.875894 5.353904 6.844640 1.092270 6.473568 2.990368 7.140980 2.297560 2.896421 7.536944 7.152386 1.768921 0.000000 6.829996 8.071204 6.837081 5.618147 6.326334 3.212125 3.569414 4.282389 5.433451 5.972478 4.660231 6.825387 6.628986 2.190916 5.680689 4.764767 8.098813 1.091684 5.546768 4.234819 7.529478 2.935826 2.294011 8.815000 8.471667 1.768003 1.767450 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6842577 0.2475262 0.1907671</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.014907" y3="0.665325" z3="0.077912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.74254" y3="-1.635529" z3="-0.150951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.420897" y3="-2.509138" z3="-0.161709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.130939" y3="-0.830854" z3="-1.20098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.294119" y3="-1.084563" z3="1.036632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.783046" y3="1.470257" z3="0.296968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.044851" y3="0.987385" z3="0.246226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.331484" y3="0.677417" z3="0.174937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.150701" y3="-0.727323" z3="0.020037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.68579" y3="0.361333" z3="0.081701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.639212" y3="1.239628" z3="0.194638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.51518" y3="-1.027977" z3="-0.05721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.269667" y3="-1.591474" z3="-0.092265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.72298" y3="2.934843" z3="0.45718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.191544" y3="-1.289554" z3="-0.034573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.257701" y3="-0.293922" z3="0.081473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.725753" y3="-0.585479" z3="-0.06655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.660318" y3="3.696401" z3="-0.897609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.716422" y3="-0.759042" z3="-0.022206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.828258" y3="2.299645" z3="0.285383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.10894" y3="-2.654998" z3="-0.206649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.137019" y3="3.178206" z3="1.078429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.624065" y3="3.192505" z3="1.008855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.356982" y3="-0.743379" z3="0.810486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.31474" y3="-0.559818" z3="-0.985715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="0.550405" y3="2.999241" z3="-1.732714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.186242" y3="4.388134" z3="-0.926703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.571598" y3="4.275769" z3="-1.066451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0149,.6653,.0779;-3.7425,-1.6355,-.151;1.4209,-2.5091,-.1617;4.1309,-.8309,-1.201;4.2941,-1.0846,1.0366;.783,1.4703,.297;2.0449,.9874,.2462;-.3315,.6774,.1749;-.1507,-.7273,.02;-2.6858,.3613,.0817;-1.6392,1.2396,.1946;-2.5152,-1.028,-.0572;-1.2697,-1.5915,-.0923;.723,2.9348,.4572;1.1915,-1.2896,-.0346;2.2577,-.2939,.0815;-4.7258,-.5855,-.0665;.6603,3.6964,-.8976;3.7164,-.759,-.0222;-1.8283,2.2996,.2854;-1.1089,-2.655,-.2066;-.137,3.1782,1.0784;1.6241,3.1925,1.0089;-5.357,-.7434,.8105;-5.3147,-.5598,-.9857;.5504,2.9992,-1.7327;-.1862,4.3881,-.9267;1.5716,4.2758,-1.0665;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.328195 0.000000 6.299413 5.236830 0.000000 8.380270 7.983841 3.352767 0.000000 8.545242 8.142591 3.423571 2.257854 0.000000 4.869933 5.507037 4.056208 4.329821 4.404752 0.000000 6.070644 6.366421 3.575109 3.122845 3.158626 1.351995 0.000000 3.684721 4.134153 3.652165 4.907265 5.024270 1.373194 2.397525 0.000000 4.107908 3.708825 2.382817 4.453542 4.573566 2.403733 2.794965 1.424771 0.000000 1.363444 2.271190 5.016346 7.038066 7.191775 3.648133 4.774722 2.377258 2.759647 0.000000 2.446912 3.579099 4.852267 6.287232 6.427692 2.435363 3.693048 1.423594 2.472862 1.370942 0.000000 2.265990 1.372704 4.206835 6.746701 6.896829 4.152699 4.994761 2.780430 2.384769 1.406622 2.443928 0.000000 3.557871 2.473961 2.843600 5.565459 5.699744 3.706660 4.213207 2.469707 1.418257 2.418496 2.869497 1.367502 0.000000 5.267080 6.418644 5.523318 5.342673 5.407811 1.474547 2.363141 2.507494 3.790234 4.287616 2.919355 5.143367 4.975950 0.000000 5.562494 4.947568 1.247458 3.195458 3.288688 2.809510 2.447740 2.496494 1.456265 4.215764 3.802956 3.716012 2.480331 4.278657 0.000000 6.345532 6.152789 2.380454 2.332810 2.384206 2.309410 1.309274 2.766968 2.447858 4.986728 4.189333 4.830990 3.762465 3.594642 1.463365 0.000000 1.445919 1.440985 6.441338 8.932420 9.100780 5.891100 6.957931 4.578518 4.578070 2.253859 3.595271 2.254446 3.599614 6.508122 5.959124 6.991105 0.000000 5.656571 6.955008 6.295137 5.712555 6.308995 2.529386 3.250239 3.353847 4.590115 4.824745 3.537877 5.754113 5.686391 1.555426 5.087905 4.408278 6.930723 0.000000 7.862080 7.511386 2.889937 1.251595 1.249334 3.698154 2.432327 4.299747 3.867484 6.500335 5.720535 6.237501 5.055584 4.778629 2.580040 1.534586 8.444076 5.473306 0.000000 2.737787 4.397778 5.820764 6.893571 7.035676 2.739877 4.089563 2.210012 3.470899 2.129296 1.080559 3.415011 3.949107 2.634731 4.701481 4.843886 4.104056 3.089241 6.339846 0.000000 4.421556 2.824582 2.534437 5.636713 5.762384 4.566286 4.839261 3.443115 2.164611 3.415824 3.950991 2.155699 1.081665 5.919707 2.680723 4.122131 4.169397 6.629327 5.187754 5.030706 0.000000 4.727961 6.138664 6.025855 6.283608 6.148815 2.091480 3.202001 2.666094 4.046422 3.927400 2.606866 4.963598 5.040164 1.088473 4.792152 4.334083 6.044235 2.192943 5.618036 2.064238 6.051638 0.000000 6.249104 7.311327 5.824108 5.230220 5.042149 2.044562 2.370911 3.293214 4.415043 5.239275 3.889171 6.006856 5.698474 1.087515 4.622193 3.662882 7.466582 2.194840 4.588656 3.638563 6.568109 1.762516 0.000000 2.079009 2.080077 7.071260 9.699190 9.659777 6.547047 7.622405 5.261009 5.265969 2.981071 4.258333 2.984917 4.270875 7.114780 6.625378 7.662693 1.092051 7.670537 9.111547 4.689096 4.768093 6.534419 8.016580 0.000000 2.078905 2.079856 7.060287 9.452019 9.833383 6.553585 7.620702 5.264096 5.263735 2.983166 4.259196 2.986442 4.269097 7.123811 6.615809 7.651893 1.091984 7.336518 9.084599 4.684846 4.762927 6.711357 8.136662 1.806051 0.000000 5.437610 6.512484 5.793794 5.269971 6.193716 2.551768 3.193295 3.131729 4.177435 4.552320 3.406662 5.331381 5.203691 2.197626 4.657092 4.129293 6.592736 1.093395 5.203287 3.196903 6.087095 2.899500 2.950643 7.441257 6.901076 0.000000 5.433897 7.038008 7.123235 6.778725 7.340213 3.309214 4.233040 3.873516 5.202449 4.845590 3.644395 5.959382 6.133988 2.203150 5.910189 5.376889 6.788508 1.093621 6.522448 2.920129 7.139717 2.342414 2.907426 7.489112 7.126514 1.766728 0.000000 6.749363 8.001352 6.846622 5.713661 6.369320 3.217393 3.572192 4.255690 5.401638 5.896304 4.595410 6.771266 6.591385 2.199928 5.672920 4.761359 8.017990 1.092980 5.571359 4.158309 7.480646 2.953731 2.341603 8.758993 8.414932 1.765294 1.766963 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6789223 0.2499840 0.1918016</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.002899" y3="0.68568" z3="0.060396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.760428" y3="-1.609945" z3="-0.155868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.391345" y3="-2.548646" z3="-0.156676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.205195" y3="-0.676733" z3="-1.173489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.318119" y3="-0.861144" z3="1.061314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.796485" y3="1.436666" z3="0.302717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.054581" y3="0.947785" z3="0.235449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.323625" y3="0.656281" z3="0.177407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.153637" y3="-0.747617" z3="0.025281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.679245" y3="0.373092" z3="0.074403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.626392" y3="1.239833" z3="0.188431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.523777" y3="-1.025585" z3="-0.059221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.288757" y3="-1.60078" z3="-0.088711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.749307" y3="2.901447" z3="0.455793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.180816" y3="-1.322057" z3="-0.03016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.252848" y3="-0.336565" z3="0.068341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.724643" y3="-0.552189" z3="-0.08207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.621465" y3="3.659713" z3="-0.889452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.711899" y3="-0.834291" z3="-0.043569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.79575" y3="2.303093" z3="0.268568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.126154" y3="-2.664582" z3="-0.200206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.055426" y3="3.16039" z3="1.145114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.667892" y3="3.160618" z3="0.979051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.375803" y3="-0.697523" z3="0.784648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.32157" y3="-0.524198" z3="-0.998087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="0.439794" y3="2.963866" z3="-1.713203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.206353" y3="4.37411" z3="-0.868567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.536186" y3="4.21232" z3="-1.119062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0029,.6857,.0604;-3.7604,-1.6099,-.1559;1.3913,-2.5486,-.1567;4.2052,-.6767,-1.1735;4.3181,-.8611,1.0613;.7965,1.4367,.3027;2.0546,.9478,.2354;-.3236,.6563,.1774;-.1536,-.7476,.0253;-2.6792,.3731,.0744;-1.6264,1.2398,.1884;-2.5238,-1.0256,-.0592;-1.2888,-1.6008,-.0887;.7493,2.9014,.4558;1.1808,-1.3221,-.0302;2.2528,-.3366,.0683;-4.7246,-.5522,-.0821;.6215,3.6597,-.8895;3.7119,-.8343,-.0436;-1.7957,2.3031,.2686;-1.1262,-2.6646,-.2002;-.0554,3.1604,1.1451;1.6679,3.1606,.9791;-5.3758,-.6975,.7846;-5.3216,-.5242,-.9981;.4398,2.9639,-1.7132;-.2064,4.3741,-.8686;1.5362,4.2123,-1.1191;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.318503 0.000000 6.293318 5.236594 0.000000 8.411389 8.084404 3.529267 0.000000 8.522549 8.203971 3.591263 2.245240 0.000000 4.863824 5.500690 4.055566 4.273751 4.272856 0.000000 6.065675 6.364703 3.580318 3.041267 3.012952 1.351420 0.000000 3.681251 4.130189 3.650245 4.910403 4.962827 1.370894 2.396708 0.000000 4.107602 3.712865 2.379870 4.521227 4.591607 2.398081 2.791914 1.422311 0.000000 1.360136 2.270334 5.015940 7.074947 7.173592 3.641979 4.771301 2.374815 2.763530 0.000000 2.443618 3.576854 4.855760 6.287722 6.365000 2.433544 3.692839 1.427534 2.479029 1.368482 0.000000 2.265069 1.371176 4.202070 6.829521 6.934996 4.149436 4.994235 2.779448 2.387880 1.413620 2.449235 0.000000 3.551999 2.472600 2.843592 5.675748 5.771193 3.705068 4.216417 2.469133 1.424563 2.419965 2.874002 1.362715 0.000000 5.258272 6.408158 5.521852 5.234606 5.221127 1.473514 2.359891 2.503888 3.783691 4.277032 2.911423 5.138083 4.971945 0.000000 5.559686 4.951219 1.250940 3.297046 3.353569 2.805186 2.446670 2.494042 1.453898 4.217171 3.806767 3.716550 2.485941 4.273211 0.000000 6.338723 6.150711 2.384560 2.338700 2.350856 2.306571 1.310263 2.763304 2.441718 4.982889 4.189027 4.827749 3.763757 3.591027 1.459503 0.000000 1.439976 1.433180 6.434028 8.997151 9.119996 5.881025 6.950440 4.571289 4.576441 2.250397 3.589384 2.251319 3.592339 6.494692 5.955656 6.982442 0.000000 5.579590 6.892635 6.298682 5.632811 6.157019 2.528604 3.267074 3.324453 4.567502 4.756635 3.474263 5.703844 5.653575 1.549514 5.086185 4.421426 6.853674 0.000000 7.863793 7.513316 2.887348 1.242934 1.260551 3.711711 2.449561 4.307678 3.867121 6.505260 5.731768 6.238629 5.059259 4.793961 2.577688 1.545667 8.441345 5.519273 0.000000 2.744243 4.399087 5.820462 6.853483 6.929663 2.733412 4.082034 2.210758 3.473119 2.131471 1.079641 3.423093 3.952836 2.621143 4.700094 4.837253 4.105362 3.004056 6.346243 0.000000 4.423554 2.837891 2.520543 5.772531 5.872302 4.557379 4.832811 3.437262 2.161339 3.422713 3.955469 2.158596 1.081918 5.910023 2.674584 4.112108 4.174360 6.597419 5.175061 5.034471 0.000000 4.783654 6.178648 6.031658 6.184846 5.942024 2.099193 3.189865 2.697953 4.066472 3.974906 2.659270 5.006552 5.070717 1.090784 4.796029 4.326229 6.090223 2.201582 5.618112 2.128853 6.073437 0.000000 6.255167 7.315256 5.827697 5.079035 4.817161 2.046653 2.366242 3.298557 4.416101 5.242737 3.894458 6.014349 5.705506 1.088470 4.620620 3.660854 7.468295 2.198956 4.602502 3.638262 6.567366 1.731301 0.000000 2.079100 2.080029 7.078632 9.779073 9.699249 6.548600 7.630155 5.265551 5.277326 2.986987 4.262266 2.992289 4.275813 7.111800 6.636505 7.670704 1.093770 7.599693 9.126389 4.699662 4.785266 6.581781 8.033473 0.000000 2.079203 2.079746 7.061840 9.529600 9.862974 6.554973 7.622070 5.268279 5.273019 2.989523 4.263094 2.993410 4.271952 7.120699 6.622271 7.651423 1.093705 7.268877 9.089050 4.693549 4.776963 6.775085 8.144908 1.791962 0.000000 5.298425 6.402101 5.806550 5.265311 6.113105 2.554115 3.235640 3.079313 4.141207 4.431258 3.295091 5.237760 5.144206 2.191857 4.663784 4.165802 6.457139 1.093514 5.283971 3.059688 6.034963 2.907549 2.965665 7.312058 6.772835 0.000000 5.374128 6.996306 7.140307 6.713103 7.183535 3.317555 4.250927 3.863945 5.199407 4.797138 3.599645 5.931458 6.122016 2.199080 5.922287 5.395917 6.730672 1.093656 6.569686 2.847520 7.129932 2.356015 2.898111 7.428176 7.083477 1.766269 0.000000 6.671565 7.929731 6.830653 5.570405 6.183301 3.205132 3.572201 4.217244 5.363394 5.825280 4.532892 6.711349 6.544773 2.194934 5.651665 4.755615 7.935608 1.093074 5.599883 4.083193 7.431294 2.960790 2.350638 8.689434 8.335350 1.764573 1.767871 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6928534 0.2485707 0.1919832</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.004341" y3="0.679513" z3="0.055559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.745001" y3="-1.615575" z3="-0.163205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.417387" y3="-2.512731" z3="-0.151811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.193957" y3="-0.869218" z3="-1.185849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.298104" y3="-1.037289" z3="1.075858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.805303" y3="1.462655" z3="0.304709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.06694" y3="0.978683" z3="0.234719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.316949" y3="0.674416" z3="0.178832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.1462" y3="-0.728235" z3="0.026622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.677585" y3="0.372419" z3="0.071302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.625637" y3="1.243404" z3="0.188695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.513553" y3="-1.019811" z3="-0.063601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.273485" y3="-1.588051" z3="-0.09144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.748397" y3="2.9250" z3="0.455084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.194273" y3="-1.291732" z3="-0.024352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.270782" y3="-0.303264" z3="0.071444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.71782" y3="-0.563831" z3="-0.089873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.581228" y3="3.680201" z3="-0.884137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.732544" y3="-0.785143" z3="-0.016947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.801778" y3="2.306239" z3="0.270638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.110202" y3="-2.652779" z3="-0.203554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.052914" y3="3.169934" z3="1.153648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.683721" y3="3.193607" z3="0.944525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.36077" y3="-0.715104" z3="0.782379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.303984" y3="-0.537856" z3="-1.013299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="0.367947" y3="2.982556" z3="-1.69784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.240601" y3="4.399421" z3="-0.835875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.491705" y3="4.22561" z3="-1.143662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0043,.6795,.0556;-3.745,-1.6156,-.1632;1.4174,-2.5127,-.1518;4.194,-.8692,-1.1858;4.2981,-1.0373,1.0759;.8053,1.4627,.3047;2.0669,.9787,.2347;-.3169,.6744,.1788;-.1462,-.7282,.0266;-2.6776,.3724,.0713;-1.6256,1.2434,.1887;-2.5136,-1.0198,-.0636;-1.2735,-1.5881,-.0914;.7484,2.925,.4551;1.1943,-1.2917,-.0244;2.2708,-.3033,.0714;-4.7178,-.5638,-.0899;.5812,3.6802,-.8841;3.7325,-.7851,-.0169;-1.8018,2.3062,.2706;-1.1102,-2.6528,-.2036;-.0529,3.1699,1.1536;1.6837,3.1936,.9445;-5.3608,-.7151,.7824;-5.304,-.5379,-1.0133;.3679,2.9826,-1.6978;-.2406,4.3994,-.8359;1.4917,4.2256,-1.1437;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320031 0.000000 6.295122 5.239778 0.000000 8.435150 8.039273 3.388171 0.000000 8.539263 8.158507 3.461594 2.270333 0.000000 4.879351 5.513594 4.048055 4.375199 4.363949 0.000000 6.081287 6.377082 3.572295 3.155464 3.122459 1.353091 0.000000 3.689455 4.136736 3.643508 4.959177 5.003330 1.377177 2.403878 0.000000 4.107048 3.711439 2.379300 4.508539 4.576926 2.404722 2.802652 1.421180 0.000000 1.361924 2.268588 5.014246 7.095081 7.187256 3.656994 4.785894 2.382303 2.760678 0.000000 2.448251 3.576213 4.846080 6.341941 6.409316 2.443563 3.702340 1.427063 2.470296 1.370763 0.000000 2.263703 1.371612 4.205815 6.802412 6.906326 4.160901 5.006385 2.784645 2.386947 1.408336 2.444216 0.000000 3.552609 2.472711 2.845957 5.622043 5.719137 3.712830 4.225274 2.471187 1.422672 2.416904 2.866989 1.364346 0.000000 5.271655 6.417922 5.512239 5.381508 5.355885 1.471157 2.361200 2.505275 3.785499 4.289558 2.921432 5.144986 4.975372 0.000000 5.560376 4.951826 1.247743 3.244333 3.302873 2.801112 2.446109 2.488135 1.454990 4.215428 3.797920 3.717991 2.486390 4.267258 0.000000 6.351636 6.161726 2.379048 2.366367 2.378587 2.306623 1.308280 2.768347 2.454468 4.994285 4.193806 4.839581 3.773465 3.589780 1.464623 0.000000 1.440871 1.434545 6.437609 8.984107 9.103295 5.896374 6.965463 4.579642 4.576058 2.250578 3.592394 2.251089 3.593393 6.507569 5.957095 6.995318 0.000000 5.560090 6.876136 6.291889 5.817220 6.317552 2.526079 3.279844 3.312306 4.559928 4.740691 3.458208 5.686920 5.641171 1.546541 5.082832 4.431221 6.835391 0.000000 7.874634 7.524938 2.891833 1.259485 1.256049 3.704699 2.438986 4.308948 3.879406 6.514406 5.733009 6.250677 5.070555 4.784673 2.588340 1.541677 8.453576 5.533724 0.000000 2.746594 4.398290 5.810676 6.939288 7.002580 2.740377 4.090315 2.208165 3.465330 2.132236 1.080443 3.417740 3.946605 2.630643 4.691347 4.840964 4.107380 2.983286 6.345712 0.000000 4.421239 2.831888 2.531995 5.681557 5.787614 4.567744 4.844979 3.441757 2.164752 3.418195 3.949655 2.157676 1.082994 5.916063 2.682380 4.126366 4.170316 6.590202 5.193753 5.029412 0.000000 4.798101 6.186009 6.013210 6.310619 6.052945 2.090941 3.184305 2.692135 4.058893 3.985782 2.667604 5.009032 5.067392 1.090910 4.780129 4.316692 6.103171 2.194328 5.598448 2.141075 6.071560 0.000000 6.282115 7.336642 5.816801 5.229371 4.975211 2.043813 2.357238 3.306854 4.424024 5.267125 3.914897 6.032107 5.716864 1.089280 4.614818 3.651713 7.494534 2.190039 4.577396 3.659269 6.580601 1.749341 0.000000 2.076806 2.077423 7.074432 9.756561 9.668702 6.556772 7.638044 5.266418 5.269069 2.981245 4.259042 2.985829 4.269836 7.118947 6.629623 7.675652 1.094117 7.576498 9.128647 4.696468 4.774304 6.588224 8.057863 0.000000 2.076900 2.077153 7.058266 9.505285 9.839416 6.562208 7.628103 5.268899 5.265018 2.983778 4.260036 2.986756 4.265871 7.125927 6.616169 7.655637 1.094065 7.241851 9.094652 4.690715 4.766172 6.783590 8.159957 1.805298 0.000000 5.243598 6.357221 5.804283 5.453131 6.268866 2.551780 3.261421 3.052620 4.124086 4.383828 3.249314 5.195452 5.115200 2.187038 4.664002 4.189004 6.405267 1.092844 5.323670 3.006662 6.014550 2.888462 2.959373 7.255507 6.710641 0.000000 5.366386 6.993817 7.141058 6.895386 7.335693 3.319554 4.262906 3.861492 5.200545 4.793600 3.595623 5.927123 6.121344 2.195134 5.925087 5.407913 6.725762 1.093165 6.583026 2.836028 7.133692 2.346287 2.885624 7.415742 7.074321 1.766585 0.000000 6.649771 7.905936 6.811353 5.767254 6.363981 3.194190 3.573985 4.198953 5.347231 5.805704 4.515146 6.687531 6.523197 2.190909 5.637587 4.753330 7.912485 1.092608 5.603436 4.065866 7.413903 2.962758 2.337184 8.664681 8.299939 1.764972 1.768001 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6826994 0.2488582 0.1914794</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-3.987399" y3="0.694371" z3="0.06097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.738827" y3="-1.597811" z3="-0.174084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.425047" y3="-2.517888" z3="-0.15936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.238815" y3="-0.89972" z3="-1.131321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.268448" y3="-1.037557" z3="1.135889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.821827" y3="1.457923" z3="0.298045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.083047" y3="0.970165" z3="0.232652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.300731" y3="0.671589" z3="0.164885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.136065" y3="-0.729127" z3="0.005371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.662197" y3="0.383305" z3="0.068174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.606196" y3="1.248064" z3="0.186562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.503877" y3="-1.009976" z3="-0.076967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.267647" y3="-1.584357" z3="-0.11444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.753525" y3="2.918358" z3="0.445857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.202833" y3="-1.294858" z3="-0.051052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.282304" y3="-0.311908" z3="0.069126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.704933" y3="-0.544024" z3="-0.089469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.515062" y3="3.670934" z3="-0.880391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.742821" y3="-0.800924" z3="0.018239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.771179" y3="2.312224" z3="0.279557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.106327" y3="-2.648864" z3="-0.232709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.016072" y3="3.152553" z3="1.185641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.707187" y3="3.197718" z3="0.893004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.34592" y3="-0.698334" z3="0.78449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.29661" y3="-0.509093" z3="-1.009823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="0.206078" y3="2.98049" z3="-1.669194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.266979" y3="4.427223" z3="-0.774231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.425435" y3="4.172559" z3="-1.216851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9874,.6944,.061;-3.7388,-1.5978,-.1741;1.425,-2.5179,-.1594;4.2388,-.8997,-1.1313;4.2684,-1.0376,1.1359;.8218,1.4579,.298;2.083,.9702,.2327;-.3007,.6716,.1649;-.1361,-.7291,.0054;-2.6622,.3833,.0682;-1.6062,1.2481,.1866;-2.5039,-1.01,-.077;-1.2676,-1.5844,-.1144;.7535,2.9184,.4459;1.2028,-1.2949,-.0511;2.2823,-.3119,.0691;-4.7049,-.544,-.0895;.5151,3.6709,-.8804;3.7428,-.8009,.0182;-1.7712,2.3122,.2796;-1.1063,-2.6489,-.2327;-.0161,3.1526,1.1856;1.7072,3.1977,.893;-5.3459,-.6983,.7845;-5.2966,-.5091,-1.0098;.2061,2.9805,-1.6692;-.267,4.4272,-.7742;1.4254,4.1726,-1.2169;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.317571 0.000000 6.297756 5.245222 0.000000 8.463644 8.065135 3.388284 0.000000 8.503766 8.133042 3.457453 2.271589 0.000000 4.875230 5.509990 4.047242 4.390600 4.336888 0.000000 6.079132 6.376060 3.571156 3.162946 3.102058 1.353831 0.000000 3.688202 4.133470 3.640908 4.975604 4.974076 1.377023 2.403360 0.000000 4.106362 3.710352 2.379889 4.523355 4.557733 2.405494 2.804230 1.419353 0.000000 1.361240 2.267740 5.017395 7.121018 7.154907 3.653227 4.784223 2.380962 2.760940 0.000000 2.447953 3.574518 4.846699 6.365057 6.374695 2.439625 3.699982 1.427247 2.470506 1.370022 0.000000 2.263772 1.371162 4.209160 6.825519 6.880128 4.158301 5.005666 2.782086 2.385831 1.409739 2.444181 0.000000 3.552523 2.471936 2.850281 5.641268 5.701813 3.713694 4.227672 2.470271 1.423465 2.418638 2.868419 1.363664 0.000000 5.250772 6.400104 5.510899 5.404855 5.336675 1.469484 2.368236 2.497674 3.780151 4.270397 2.902654 5.129895 4.967245 0.000000 5.559504 4.952466 1.247763 3.246583 3.297428 2.800864 2.446548 2.484803 1.454607 4.215317 3.796519 3.717731 2.488192 4.266144 0.000000 6.349947 6.161713 2.377697 2.369501 2.368400 2.306013 1.307729 2.765593 2.454922 4.993136 4.191388 4.839025 3.775576 3.593565 1.464886 0.000000 1.439135 1.432127 6.440317 9.011249 9.070097 5.890929 6.962270 4.575959 4.573600 2.248903 3.590256 2.249871 3.591358 6.486095 5.955411 6.992890 0.000000 5.478890 6.808386 6.296784 5.900863 6.350054 2.525913 3.315357 3.279359 4.535314 4.669395 3.392407 5.627646 5.602038 1.543427 5.081331 4.459569 6.755722 0.000000 7.873629 7.526425 2.889910 1.255890 1.257545 3.703091 2.436715 4.305823 3.879571 6.513765 5.730503 6.250920 5.073082 4.790805 2.588496 1.541051 8.452346 5.587798 0.000000 2.752610 4.400660 5.808485 6.958964 6.959269 2.730174 4.081467 2.206139 3.463899 2.135258 1.080882 3.420668 3.948687 2.601765 4.686693 4.833329 4.111113 2.901460 6.337521 0.000000 4.423126 2.835173 2.535822 5.695397 5.775602 4.567842 4.846239 3.439835 2.164135 3.421302 3.951164 2.159480 1.083137 5.908761 2.683011 4.127382 4.171431 6.556542 5.195391 5.031584 0.000000 4.804059 6.186576 6.003312 6.316114 5.993047 2.088462 3.174477 2.697807 4.058926 3.989918 2.674647 5.010988 5.069021 1.092890 4.774370 4.304838 6.105408 2.195293 5.578717 2.146518 6.070981 0.000000 6.275933 7.334497 5.818525 5.224560 4.955462 2.040766 2.353578 3.308055 4.427819 5.262393 3.908801 6.031467 5.721262 1.089704 4.618318 3.650618 7.488737 2.188613 4.571450 3.641352 6.585257 1.748514 0.000000 2.075738 2.076216 7.074435 9.776402 9.626767 6.551884 7.634001 5.264459 5.267881 2.980843 4.258112 2.986041 4.269124 7.099181 6.628736 7.671432 1.094752 7.497563 9.121561 4.700766 4.776339 6.587681 8.058370 0.000000 2.075803 2.076163 7.066769 9.544196 9.817011 6.558578 7.628321 5.266190 5.264054 2.983050 4.258883 2.986715 4.265026 7.104263 6.616602 7.657868 1.094693 7.159952 9.102384 4.695849 4.768752 6.790567 8.149502 1.804938 0.000000 5.079868 6.225630 5.830751 5.622126 6.365221 2.562691 3.343865 2.991944 4.084420 4.241559 3.119210 5.079652 5.042516 2.185634 4.678729 4.262905 6.247861 1.092883 5.445647 2.855478 5.956133 2.868631 2.977478 7.097817 6.549163 0.000000 5.336035 6.979609 7.174649 6.986130 7.354079 3.339464 4.299731 3.871417 5.216595 4.774933 3.581017 5.920560 6.129908 2.192422 5.951937 5.446968 6.699077 1.093083 6.636266 2.801126 7.146241 2.351348 2.861588 7.382181 7.051235 1.765723 0.000000 6.559679 7.813714 6.773505 5.800899 6.384622 3.166780 3.576148 4.140729 5.287592 5.720006 4.439936 6.602840 6.450588 2.188396 5.594755 4.743248 7.816556 1.092526 5.624167 3.989790 7.342354 2.981664 2.341193 8.578008 8.194304 1.764220 1.767776 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6847006 0.2491529 0.1917861</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-3.948634" y3="0.730389" z3="0.040505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.721799" y3="-1.55705" z3="-0.215306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.440922" y3="-2.524641" z3="-0.180121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.294188" y3="-0.983659" z3="-1.058094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.252995" y3="-1.004351" z3="1.217044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.86307" y3="1.449552" z3="0.301597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.12297" y3="0.952674" z3="0.238798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.26306" y3="0.667228" z3="0.155788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.113495" y3="-0.730868" z3="-0.003271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.627474" y3="0.409174" z3="0.05226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.562823" y3="1.259226" z3="0.18496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.480938" y3="-0.986426" z3="-0.106259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.253377" y3="-1.57545" z3="-0.14057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.775221" y3="2.906659" z3="0.429994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.221285" y3="-1.30558" z3="-0.034513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.310264" y3="-0.331108" z3="0.087758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.672681" y3="-0.497386" z3="-0.127776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.346846" y3="3.634505" z3="-0.851186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.767129" y3="-0.830189" z3="0.066756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.704073" y3="2.326074" z3="0.291605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.096293" y3="-2.640935" z3="-0.260317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="0.110969" y3="3.13345" z3="1.273517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.774887" y3="3.212099" z3="0.742017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.324125" y3="-0.653612" z3="0.739882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.2589" y3="-0.446344" z3="-1.052601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.250167" y3="2.9829" z3="-1.494207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.256963" y3="4.516173" z3="-0.62195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.21553" y3="3.960536" z3="-1.427739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9486,.7304,.0405;-3.7218,-1.5571,-.2153;1.4409,-2.5246,-.1801;4.2942,-.9837,-1.0581;4.253,-1.0044,1.217;.8631,1.4496,.3016;2.123,.9527,.2388;-.2631,.6672,.1558;-.1135,-.7309,-.0033;-2.6275,.4092,.0523;-1.5628,1.2592,.185;-2.4809,-.9864,-.1063;-1.2534,-1.5755,-.1406;.7752,2.9067,.43;1.2213,-1.3056,-.0345;2.3103,-.3311,.0878;-4.6727,-.4974,-.1278;.3468,3.6345,-.8512;3.7671,-.8302,.0668;-1.7041,2.3261,.2916;-1.0963,-2.6409,-.2603;.111,3.1334,1.2735;1.7749,3.2121,.742;-5.3241,-.6536,.7399;-5.2589,-.4463,-1.0526;-.2502,2.9829,-1.4942;-.257,4.5162,-.622;1.2155,3.9605,-1.4277;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.312849 0.000000 6.300096 5.252728 0.000000 8.490524 8.080539 3.359552 0.000000 8.465240 8.121234 3.488712 2.275605 0.000000 4.872151 5.507074 4.044772 4.420616 4.283840 0.000000 6.078907 6.377009 3.568249 3.185200 3.053510 1.355795 0.000000 3.687918 4.128922 3.633789 4.996743 4.931044 1.378934 2.404477 0.000000 4.104325 3.707747 2.380149 4.539188 4.542048 2.408496 2.809749 1.415041 0.000000 1.359699 2.266093 5.021267 7.147186 7.120086 3.650815 4.785071 2.380706 2.760954 0.000000 2.447985 3.571106 4.844938 6.393770 6.325561 2.436141 3.698911 1.428530 2.469101 1.368824 0.000000 2.263432 1.370124 4.213377 6.841661 6.862748 4.157249 5.007508 2.778888 2.383422 1.412197 2.443501 0.000000 3.551633 2.469622 2.856881 5.653984 5.699948 3.718265 4.234979 2.469446 1.425307 2.421582 2.870038 1.361996 0.000000 5.215617 6.369011 5.505854 5.452716 5.292482 1.465389 2.381395 2.483600 3.769501 4.237740 2.870632 5.103552 4.952783 0.000000 5.556876 4.952778 1.247218 3.254855 3.293691 2.798578 2.446925 2.476180 1.453585 4.214363 3.791789 3.716647 2.491592 4.261185 0.000000 6.348450 6.162837 2.374680 2.382175 2.345794 2.304527 1.306134 2.761032 2.458191 4.993048 4.188008 4.839700 3.781541 3.599530 1.466431 0.000000 1.435268 1.426438 6.441168 9.028106 9.040645 5.883831 6.958299 4.569627 4.566858 2.244357 3.585346 2.245743 3.585252 6.448121 5.949850 6.988249 0.000000 5.261193 6.626496 6.291456 6.078796 6.407384 2.523770 3.396307 3.192290 4.470722 4.479459 3.219066 5.468480 5.496301 1.534499 5.082916 4.523573 6.541521 0.000000 7.872045 7.529404 2.888486 1.251651 1.260779 3.699450 2.431349 4.300303 3.882526 6.513614 5.726082 6.252414 5.079751 4.800780 2.591827 1.540123 8.448609 5.698636 0.000000 2.765378 4.405318 5.800256 6.982490 6.887296 2.712677 4.066360 2.201531 3.458582 2.141135 1.081429 3.425562 3.951177 2.550124 4.674718 4.818410 4.118306 2.687793 6.320333 0.000000 4.426304 2.840794 2.541145 5.695639 5.785835 4.570222 4.850443 3.436766 2.163405 3.427154 3.953123 2.162955 1.083638 5.895328 2.684275 4.130507 4.171681 6.466292 5.199870 5.034401 0.000000 4.876002 6.237587 5.991314 6.315562 5.854996 2.084658 3.142384 2.733399 4.075969 4.051199 2.738476 5.059164 5.102433 1.097359 4.759069 4.271544 6.166839 2.195691 5.525778 2.215939 6.095380 0.000000 6.277714 7.339946 5.819971 5.214562 4.913769 2.032720 2.340810 3.312591 4.434910 5.264307 3.906959 6.038147 5.733234 1.090864 4.617239 3.642663 7.489189 2.180831 4.556874 3.618159 6.595935 1.748515 0.000000 2.072815 2.072688 7.079055 9.790485 9.595412 6.549563 7.634819 5.263095 5.263925 2.978971 4.256087 2.985035 4.265674 7.069200 6.623228 7.668974 1.096182 7.285558 9.117849 4.710017 4.777490 6.645815 8.083298 0.000000 2.072771 2.073020 7.068816 9.568189 9.794836 6.550327 7.623449 5.259151 5.259015 2.979435 4.254587 2.984012 4.260388 7.060548 6.615708 7.655452 1.096157 6.936735 9.103268 4.704252 4.771922 6.860120 8.128900 1.805605 0.000000 4.594323 5.856531 5.909282 6.047722 6.597540 2.610625 3.571681 2.843411 4.004203 3.829779 2.741116 4.760072 4.859765 2.181693 4.763081 4.476725 5.791214 1.092927 5.754556 2.394658 5.819445 2.795242 3.025570 6.630265 6.086225 0.000000 5.329113 7.003891 7.256108 7.152017 7.361917 3.392872 4.370755 3.926741 5.285337 4.789710 3.600566 5.957398 6.191320 2.182321 6.035156 5.530865 6.699146 1.092920 6.726903 2.779432 7.215224 2.374888 2.772983 7.365962 7.059137 1.764031 0.000000 6.265635 7.502730 6.607941 5.836081 6.393058 3.069181 3.556407 3.942038 5.079832 5.437945 4.197275 6.315268 6.196729 2.180757 5.447301 4.681173 7.498934 1.092393 5.629851 3.761874 7.091320 3.033301 2.362389 8.291926 7.840891 1.763082 1.768124 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6919035 0.2495671 0.1925143</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-3.96783" y3="0.704883" z3="0.073109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.724807" y3="-1.580337" z3="-0.216113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.436707" y3="-2.515507" z3="-0.19673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.294953" y3="-0.94362" z3="-1.042609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.234609" y3="-1.022847" z3="1.228176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.846092" y3="1.457111" z3="0.294203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.106653" y3="0.960195" z3="0.251498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.279142" y3="0.6711" z3="0.148128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.122433" y3="-0.726107" z3="-0.023377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.643956" y3="0.392625" z3="0.06596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.584399" y3="1.249674" z3="0.199889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.488442" y3="-0.998435" z3="-0.110975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.255862" y3="-1.577433" z3="-0.160207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.767805" y3="2.916155" z3="0.425737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.214413" y3="-1.296252" z3="-0.062365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.299583" y3="-0.321789" z3="0.092217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.684278" y3="-0.527959" z3="-0.105458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.408667" y3="3.653877" z3="-0.871615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.757315" y3="-0.814973" z3="0.082028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.738145" y3="2.311748" z3="0.3284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.094808" y3="-2.640797" z3="-0.290722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="0.070553" y3="3.151427" z3="1.238811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.759925" y3="3.209242" z3="0.770962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.324428" y3="-0.70122" z3="0.766504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.27716" y3="-0.469029" z3="-1.02479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.231671" y3="3.044699" z3="-1.514127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="-0.1252" y3="4.583095" z3="-0.65621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.306756" y3="3.903515" z3="-1.441752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9678,.7049,.0731;-3.7248,-1.5803,-.2161;1.4367,-2.5155,-.1967;4.295,-.9436,-1.0426;4.2346,-1.0228,1.2282;.8461,1.4571,.2942;2.1067,.9602,.2515;-.2791,.6711,.1481;-.1224,-.7261,-.0234;-2.644,.3926,.066;-1.5844,1.2497,.1999;-2.4884,-.9984,-.111;-1.2559,-1.5774,-.1602;.7678,2.9162,.4257;1.2144,-1.2963,-.0624;2.2996,-.3218,.0922;-4.6843,-.528,-.1055;.4087,3.6539,-.8716;3.7573,-.815,.082;-1.7381,2.3117,.3284;-1.0948,-2.6408,-.2907;.0706,3.1514,1.2388;1.7599,3.2092,.771;-5.3244,-.7012,.7665;-5.2772,-.469,-1.0248;-.2317,3.0447,-1.5141;-.1252,4.5831,-.6562;1.3068,3.9035,-1.4418;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.316234 0.000000 6.297043 5.245584 0.000000 8.499174 8.087339 3.369853 0.000000 8.461634 8.108581 3.476586 2.272967 0.000000 4.877354 5.511772 4.046175 4.409672 4.301691 0.000000 6.082463 6.378001 3.567947 3.176142 3.068314 1.355641 0.000000 3.689606 4.132100 3.635592 4.994748 4.940638 1.380327 2.405468 0.000000 4.104159 3.707284 2.379689 4.538660 4.542935 2.409427 2.808558 1.416389 0.000000 1.360220 2.267242 5.017774 7.152826 7.118214 3.655908 4.787990 2.382571 2.760004 0.000000 2.448185 3.572585 4.843654 6.396961 6.331081 2.441151 3.702746 1.428679 2.467976 1.369353 0.000000 2.263574 1.370497 4.208998 6.847291 6.855169 4.160889 5.008245 2.781275 2.383241 1.410865 2.442933 0.000000 3.552207 2.469580 2.851534 5.656138 5.690382 3.719296 4.232679 2.470821 1.424128 2.420555 2.868822 1.362687 0.000000 5.238350 6.388582 5.507981 5.430900 5.308331 1.467052 2.376689 2.492677 3.776281 4.258844 2.891545 5.120080 4.962952 0.000000 5.556846 4.949771 1.246616 3.251915 3.295730 2.800680 2.446662 2.479009 1.453871 4.213761 3.792607 3.715130 2.488151 4.264044 0.000000 6.350975 6.162166 2.374962 2.378235 2.350789 2.306061 1.306169 2.763834 2.458250 4.994963 4.191230 4.839868 3.779094 3.597480 1.466652 0.000000 1.437040 1.428400 6.436236 9.037566 9.031613 5.889416 6.961233 4.572447 4.566884 2.244944 3.586427 2.245678 3.585865 6.470649 5.948670 6.989699 0.000000 5.361230 6.701662 6.290758 6.022410 6.396773 2.525124 3.376457 3.226440 4.492865 4.564352 3.301609 5.533156 5.535645 1.535036 5.080146 4.506712 6.634217 0.000000 7.873240 7.527072 2.890457 1.253161 1.258839 3.699000 2.429944 4.301832 3.882196 6.514201 5.728051 6.251431 5.076610 4.793394 2.592070 1.538933 8.448551 5.665112 0.000000 2.760196 4.403594 5.801537 6.991090 6.899486 2.722105 4.076160 2.202933 3.458733 2.138317 1.080812 3.422471 3.949312 2.579645 4.678456 4.826442 4.114835 2.801811 6.327492 0.000000 4.424952 2.836730 2.536356 5.700462 5.772998 4.571880 4.848763 3.438977 2.164030 3.424724 3.951729 2.161453 1.083381 5.904436 2.681874 4.128721 4.169256 6.497753 5.197660 5.032384 0.000000 4.863433 6.237880 6.003440 6.310295 5.896103 2.089127 3.149918 2.732013 4.082356 4.044147 2.726700 5.058827 5.106735 1.096632 4.773187 4.283279 6.160630 2.195603 5.537389 2.192099 6.103064 0.000000 6.290150 7.348243 5.814951 5.192463 4.923788 2.032819 2.334154 3.314797 4.434097 5.274895 3.917976 6.044086 5.733612 1.090588 4.614271 3.635947 7.500835 2.172938 4.545163 3.638385 6.595425 1.753910 0.000000 2.073230 2.072962 7.066287 9.791023 9.575583 6.554143 7.631940 5.265033 5.261681 2.978622 4.256155 2.983475 4.263775 7.093436 6.617970 7.663170 1.095504 7.383677 9.108211 4.704396 4.771726 6.646186 8.091959 0.000000 2.073112 2.073346 7.067515 9.583887 9.790624 6.553165 7.628387 5.258880 5.257388 2.977574 4.253264 2.981992 4.259918 7.078496 6.614460 7.660053 1.095515 7.024986 9.108592 4.699837 4.769434 6.843217 8.140944 1.806898 0.000000 4.685397 5.939511 5.952723 6.051391 6.634215 2.636677 3.595879 2.898158 4.056260 3.917817 2.826631 4.838262 4.924040 2.185989 4.800273 4.507863 5.879961 1.092681 5.775533 2.490298 5.879336 2.771533 3.035648 6.720816 6.167876 0.000000 5.508016 7.151136 7.282914 7.087427 7.347478 3.408588 4.350920 3.996794 5.346785 4.942236 3.738164 6.085694 6.283035 2.178705 6.059203 5.522464 6.871055 1.093096 6.690146 2.954669 7.297831 2.383086 2.734591 7.548515 7.225130 1.764659 0.000000 6.351953 7.542642 6.539940 5.708182 6.322174 3.034904 3.488562 3.935898 5.048541 5.496150 4.254014 6.340631 6.184672 2.180106 5.380410 4.603473 7.570742 1.092676 5.530938 3.865046 7.065437 3.046186 2.362939 8.369742 7.914603 1.763394 1.769012 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6877503 0.2493731 0.1922093</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-3.997323" y3="0.655963" z3="0.136676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.723444" y3="-1.620438" z3="-0.228384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.437453" y3="-2.489278" z3="-0.2587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.317019" y3="-0.850114" z3="-0.98386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.188172" y3="-1.061566" z3="1.269441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.813385" y3="1.474466" z3="0.282933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.075558" y3="0.980897" z3="0.276341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.306201" y3="0.68035" z3="0.138818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.132559" y3="-0.712583" z3="-0.066977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.668309" y3="0.363266" z3="0.088608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.61936" y3="1.233735" z3="0.230026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.495428" y3="-1.017254" z3="-0.129021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.253028" y3="-1.576063" z3="-0.208132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.745825" y3="2.93708" z3="0.418166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.209318" y3="-1.27268" z3="-0.119397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.283195" y3="-0.296811" z3="0.096587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.701616" y3="-0.585273" z3="-0.06696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.50584" y3="3.66701" z3="-0.906659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.742186" y3="-0.779794" z3="0.130292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.796305" y3="2.284703" z3="0.407169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.084669" y3="-2.634199" z3="-0.363403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.012882" y3="3.193444" z3="1.164362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.71865" y3="3.220304" z3="0.820443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.318711" y3="-0.795347" z3="0.811522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.308742" y3="-0.507383" z3="-0.973744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.351407" y3="3.264016" z3="-1.451903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.311494" y3="4.725351" z3="-0.710811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.383359" y3="3.591238" z3="-1.554862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9973,.656,.1367;-3.7234,-1.6204,-.2284;1.4375,-2.4893,-.2587;4.317,-.8501,-.9839;4.1882,-1.0616,1.2694;.8134,1.4745,.2829;2.0756,.9809,.2763;-.3062,.6804,.1388;-.1326,-.7126,-.067;-2.6683,.3633,.0886;-1.6194,1.2337,.23;-2.4954,-1.0173,-.129;-1.253,-1.5761,-.2081;.7458,2.9371,.4182;1.2093,-1.2727,-.1194;2.2832,-.2968,.0966;-4.7016,-.5853,-.067;.5058,3.667,-.9067;3.7422,-.7798,.1303;-1.7963,2.2847,.4072;-1.0847,-2.6342,-.3634;-.0129,3.1934,1.1644;1.7187,3.2203,.8204;-5.3187,-.7953,.8115;-5.3087,-.5074,-.9737;-.3514,3.264,-1.4519;.3115,4.7254,-.7108;1.3834,3.5912,-1.5549;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.321698 0.000000 6.291713 5.233609 0.000000 8.523624 8.112534 3.391845 0.000000 8.440107 8.071524 3.455435 2.266866 0.000000 4.882034 5.515677 4.048961 4.391343 4.335187 0.000000 6.083172 6.375745 3.568692 3.156717 3.101781 1.355262 0.000000 3.691203 4.135942 3.639353 4.997689 4.950957 1.380168 2.404583 0.000000 4.104972 3.707386 2.378727 4.545144 4.536135 2.408408 2.803841 1.418720 0.000000 1.361713 2.269113 5.011478 7.170585 7.101820 3.659880 4.787587 2.383824 2.758928 0.000000 2.448927 3.575418 4.841879 6.407539 6.330579 2.445199 3.703849 1.427915 2.467173 1.370405 0.000000 2.264054 1.371761 4.201336 6.867906 6.828483 4.162526 5.005082 2.783220 2.383239 1.408221 2.442000 0.000000 3.554152 2.470898 2.841690 5.670465 5.661677 3.717114 4.225192 2.471489 1.421609 2.419106 2.867255 1.364583 0.000000 5.270691 6.415868 5.511973 5.390913 5.344492 1.470405 2.369589 2.505518 3.785097 4.288290 2.920767 5.142168 4.975552 0.000000 5.558269 4.946207 1.245617 3.253254 3.293480 2.804539 2.446546 2.485518 1.455023 4.213736 3.795476 3.713554 2.482552 4.269177 0.000000 6.352503 6.159327 2.376640 2.368534 2.364187 2.309218 1.306891 2.767959 2.456723 4.995313 4.194081 4.837890 3.772825 3.595131 1.467031 0.000000 1.441583 1.433334 6.430410 9.068993 9.002287 5.897473 6.964254 4.578626 4.570830 2.249059 3.591280 2.248938 3.590872 6.505146 5.951002 6.992678 0.000000 5.516650 6.804705 6.260002 5.910622 6.376081 2.513357 3.328468 3.266890 4.504825 4.688337 3.424815 5.617354 5.574170 1.531519 5.051257 4.458404 6.775294 0.000000 7.871559 7.521368 2.895763 1.255673 1.255373 3.699035 2.428788 4.303665 3.880346 6.511741 5.728039 6.247517 5.069590 4.782907 2.592432 1.537226 8.448346 5.596719 0.000000 2.751443 4.400900 5.804435 7.009621 6.910500 2.735398 4.087585 2.205985 3.460721 2.133962 1.080381 3.417484 3.947057 2.624527 4.686792 4.837664 4.111251 2.989446 6.335826 0.000000 4.422533 2.830031 2.528452 5.722427 5.739531 4.571815 4.844093 3.441580 2.164946 3.420091 3.949553 2.158631 1.082638 5.916139 2.678741 4.125225 4.167527 6.521509 5.194333 5.029494 0.000000 4.834327 6.235501 6.035056 6.301846 5.980386 2.101076 3.169468 2.730095 4.097263 4.027213 2.700780 5.056269 5.115652 1.094608 4.805005 4.312075 6.146469 2.186885 5.563852 2.140035 6.119168 0.000000 6.302042 7.358615 5.817469 5.155127 4.963321 2.038719 2.332032 3.319036 4.436450 5.286176 3.929041 6.051185 5.735327 1.090153 4.618400 3.634938 7.515964 2.157159 4.535613 3.660746 6.598129 1.765561 0.000000 2.075520 2.075344 7.047023 9.801719 9.521628 6.560035 7.623430 5.268346 5.260683 2.981547 4.259168 2.984089 4.263683 7.131924 6.611325 7.651709 1.093923 7.535926 9.086483 4.696547 4.763290 6.647314 8.102468 0.000000 2.075145 2.075481 7.067556 9.631866 9.773965 6.556478 7.635809 5.260601 5.259012 2.976325 4.253480 2.981319 4.263457 7.103486 6.618210 7.669906 1.094042 7.158172 9.122084 4.694665 4.768506 6.805421 8.154692 1.808369 0.000000 4.755863 6.060159 6.141999 6.240139 6.835507 2.751161 3.753614 3.034430 4.216545 4.019398 2.925514 4.967506 5.078017 2.192706 4.979262 4.692381 5.971550 1.092963 5.967683 2.550085 6.042470 2.639019 3.074183 6.802620 6.247180 0.000000 5.986990 7.535416 7.315945 6.870561 7.241440 3.436230 4.255270 4.179168 5.493890 5.342853 4.099360 6.418318 6.512161 2.158969 6.093622 5.455420 7.331339 1.093716 6.540927 3.413130 7.498863 2.442996 2.567098 8.030866 7.683599 1.767527 0.000000 6.358371 7.416235 6.217365 5.353318 6.123092 2.860609 3.262870 3.767815 4.799446 5.434777 4.214257 6.190009 5.955268 2.174215 5.074302 4.319017 7.528878 1.093593 5.244972 3.958138 6.801970 3.082516 2.427361 8.352224 7.868965 1.768357 1.774128 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6834268 0.2490122 0.1919775</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.017629" y3="0.625352" z3="0.151405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.724699" y3="-1.648325" z3="-0.2252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.44336" y3="-2.46945" z3="-0.298323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.301841" y3="-0.775332" z3="-0.996429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.186556" y3="-1.063623" z3="1.249197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.785816" y3="1.484045" z3="0.289381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.050766" y3="1.000175" z3="0.287119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.327752" y3="0.683252" z3="0.147079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.140764" y3="-0.708305" z3="-0.066811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.686002" y3="0.343763" z3="0.096193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.645199" y3="1.224178" z3="0.238737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.501878" y3="-1.033583" z3="-0.127747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.253832" y3="-1.580392" z3="-0.20922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.721072" y3="2.949268" z3="0.421392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.205703" y3="-1.25941" z3="-0.119159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.269911" y3="-0.275571" z3="0.101998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.713351" y3="-0.621917" z3="-0.055028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.585985" y3="3.669938" z3="-0.918902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.733139" y3="-0.746794" z3="0.123163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.836174" y3="2.271554" z3="0.421858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.078132" y3="-2.636627" z3="-0.368186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.091454" y3="3.214403" z3="1.102875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.662514" y3="3.232198" z3="0.892601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.324275" y3="-0.841161" z3="0.824935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.324539" y3="-0.546084" z3="-0.958697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.368509" y3="3.462638" z3="-1.409909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.65623" y3="4.749253" z3="-0.751759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.392769" y3="3.369595" z3="-1.593994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0176,.6254,.1514;-3.7247,-1.6483,-.2252;1.4434,-2.4695,-.2983;4.3018,-.7753,-.9964;4.1866,-1.0636,1.2492;.7858,1.484,.2894;2.0508,1.0002,.2871;-.3278,.6833,.1471;-.1408,-.7083,-.0668;-2.686,.3438,.0962;-1.6452,1.2242,.2387;-2.5019,-1.0336,-.1277;-1.2538,-1.5804,-.2092;.7211,2.9493,.4214;1.2057,-1.2594,-.1192;2.2699,-.2756,.102;-4.7134,-.6219,-.055;.586,3.6699,-.9189;3.7331,-.7468,.1232;-1.8362,2.2716,.4219;-1.0781,-2.6366,-.3682;-.0915,3.2144,1.1029;1.6625,3.2322,.8926;-5.3243,-.8412,.8249;-5.3245,-.5461,-.9587;-.3685,3.4626,-1.4099;.6562,4.7493,-.7518;1.3928,3.3696,-1.594;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.323197 0.000000 6.293048 5.233395 0.000000 8.514284 8.110626 3.395336 0.000000 8.447866 8.068685 3.449101 2.266989 0.000000 4.881545 5.515549 4.050665 4.372702 4.356247 0.000000 6.081474 6.374403 3.570712 3.141220 3.121932 1.354338 0.000000 3.690334 4.136918 3.643453 4.986804 4.964395 1.378969 2.403622 0.000000 4.105648 3.708546 2.380058 4.539320 4.536941 2.406621 2.801245 1.420262 0.000000 1.362194 2.269493 5.012129 7.160737 7.109305 3.659384 4.785844 2.383104 2.758923 0.000000 2.448396 3.576427 4.844638 6.394605 6.345427 2.445390 3.703063 1.427119 2.468031 1.370664 0.000000 2.264397 1.372113 4.201870 6.863811 6.828765 4.161897 5.003484 2.783860 2.384194 1.407528 2.442477 0.000000 3.554424 2.471852 2.841339 5.668627 5.656135 3.714774 4.222090 2.471570 1.421174 2.418007 2.866958 1.365012 0.000000 5.284767 6.428127 5.513818 5.357683 5.366389 1.472581 2.363277 2.511993 3.789320 4.301460 2.934031 5.152869 4.981539 0.000000 5.559562 4.946854 1.246105 3.254229 3.285760 2.805309 2.446409 2.489238 1.455827 4.214488 3.797887 3.714463 2.482026 4.270835 0.000000 6.351950 6.158479 2.378350 2.363270 2.368675 2.309524 1.307602 2.769337 2.455017 4.994465 4.194763 4.837080 3.770435 3.591727 1.466079 0.000000 1.443026 1.435237 6.432547 9.065510 9.005802 5.898690 6.964304 4.580152 4.573418 2.250678 3.592760 2.250638 3.593149 6.520222 5.953630 6.993609 0.000000 5.622128 6.880926 6.229952 5.794309 6.330195 2.505595 3.275317 3.300231 4.519207 4.774909 3.507143 5.681896 5.608435 1.527744 5.032108 4.409636 6.873810 0.000000 7.871340 7.520204 2.896253 1.256075 1.254559 3.700133 2.430877 4.305397 3.878750 6.511177 5.729277 6.246651 5.067075 4.777276 2.590256 1.537380 8.449293 5.522500 0.000000 2.746247 4.398938 5.809572 6.997877 6.934059 2.740904 4.091804 2.207611 3.463058 2.131817 1.080278 3.416015 3.946501 2.645525 4.691847 4.842530 4.108253 3.101608 6.341680 0.000000 4.421665 2.828693 2.527993 5.727410 5.727758 4.570190 4.842082 3.442406 2.165158 3.418131 3.949143 2.157455 1.082484 5.921384 2.678553 4.123718 4.167966 6.545635 5.192420 5.028820 0.000000 4.798264 6.213725 6.051876 6.294927 6.051801 2.103691 3.187063 2.715899 4.093683 3.998207 2.668680 5.036861 5.105171 1.093121 4.815703 4.331019 6.117191 2.180371 5.592713 2.096854 6.113273 0.000000 6.293572 7.354661 5.828818 5.157013 4.995201 2.046585 2.345053 3.318748 4.438451 5.280806 3.924366 6.048154 5.734118 1.090138 4.626757 3.646701 7.510250 2.152225 4.551034 3.658586 6.598775 1.766617 0.000000 2.076445 2.076762 7.050809 9.797133 9.522888 6.559468 7.620432 5.267690 5.261335 2.982548 4.259677 2.985055 4.264322 7.146776 6.611116 7.649457 1.093449 7.636894 9.085050 4.692367 4.762033 6.626255 8.087771 0.000000 2.076681 2.076642 7.066816 9.629184 9.777709 6.558626 7.637938 5.263258 5.262442 2.977667 4.255023 2.982541 4.266399 7.118395 6.622517 7.672935 1.093581 7.260215 9.124267 4.691877 4.769806 6.765835 8.156080 1.807876 0.000000 4.878931 6.228121 6.301442 6.320089 6.950288 2.852172 3.846624 3.186041 4.387773 4.167313 3.059195 5.139184 5.259050 2.191894 5.142171 4.818852 6.115305 1.093215 6.073973 2.632127 6.228145 2.540169 3.078913 6.933746 6.390280 0.000000 6.298193 7.771667 7.275634 6.623548 7.089186 3.429628 4.132745 4.278843 5.557814 5.594451 4.324791 6.618477 6.633784 2.149520 6.066807 5.346188 7.626750 1.094437 6.359198 3.705193 7.596471 2.520806 2.453158 8.336974 7.990809 1.771618 0.000000 6.312662 7.296684 5.981285 5.099039 5.961745 2.733275 3.096077 3.634277 4.616631 5.352454 4.146199 6.058559 5.781390 2.165556 4.861874 4.114973 7.455554 1.094009 5.036926 3.961746 6.609286 3.082224 2.504954 8.288568 7.801178 1.773315 1.776318 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6827938 0.2487373 0.1918771</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.011269" y3="0.646113" z3="0.100185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.728678" y3="-1.638858" z3="-0.203975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.441175" y3="-2.483142" z3="-0.249744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.259906" y3="-0.774868" z3="-1.083854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.239348" y3="-1.057064" z3="1.165642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.788823" y3="1.475871" z3="0.30856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.05438" y3="0.998475" z3="0.266595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.324116" y3="0.678041" z3="0.17255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.139307" y3="-0.717965" z3="-0.019045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.68087" y3="0.353592" z3="0.081426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.637428" y3="1.231815" z3="0.217096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.502887" y3="-1.030978" z3="-0.101383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.25681" y3="-1.586121" z3="-0.153851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.721504" y3="2.940551" z3="0.446623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.206157" y3="-1.271168" z3="-0.0732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.271989" y3="-0.279258" z3="0.088323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.71343" y3="-0.601205" z3="-0.080603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.585403" y3="3.662235" z3="-0.899872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.737414" y3="-0.748215" z3="0.057983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.825027" y3="2.287624" z3="0.351673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.085075" y3="-2.645735" z3="-0.293926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.102762" y3="3.193558" z3="1.115514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.648246" y3="3.227196" z3="0.943038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.3415" y3="-0.790305" z3="0.794322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.310224" y3="-0.548803" z3="-0.995437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.279759" y3="3.306766" z3="-1.466578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.464423" y3="4.736739" z3="-0.732393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.481842" y3="3.508149" z3="-1.507097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0113,.6461,.1002;-3.7287,-1.6389,-.204;1.4412,-2.4831,-.2497;4.2599,-.7749,-1.0839;4.2393,-1.0571,1.1656;.7888,1.4759,.3086;2.0544,.9985,.2666;-.3241,.678,.1726;-.1393,-.718,-.019;-2.6809,.3536,.0814;-1.6374,1.2318,.2171;-2.5029,-1.031,-.1014;-1.2568,-1.5861,-.1539;.7215,2.9406,.4466;1.2062,-1.2712,-.0732;2.272,-.2793,.0883;-4.7134,-.6012,-.0806;.5854,3.6622,-.8999;3.7374,-.7482,.058;-1.825,2.2876,.3517;-1.0851,-2.6457,-.2939;-.1028,3.1936,1.1155;1.6482,3.2272,.943;-5.3415,-.7903,.7943;-5.3102,-.5488,-.9954;-.2798,3.3068,-1.4666;.4644,4.7367,-.7324;1.4818,3.5081,-1.5071;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.322383 0.000000 6.296334 5.238538 0.000000 8.475462 8.083200 3.399879 0.000000 8.491684 8.105786 3.444820 2.267220 0.000000 4.875736 5.511084 4.051055 4.364981 4.365372 0.000000 6.078153 6.373439 3.572713 3.135729 3.131710 1.353257 0.000000 3.688001 4.135316 3.645224 4.970186 4.982170 1.376105 2.401825 0.000000 4.106947 3.710233 2.380545 4.526602 4.548746 2.404509 2.800003 1.421159 0.000000 1.362308 2.269187 5.014776 7.127809 7.145271 3.653747 4.782547 2.380727 2.760049 0.000000 2.447822 3.576505 4.847333 6.363788 6.377712 2.440209 3.699506 1.425987 2.470176 1.370567 0.000000 2.264614 1.372081 4.205522 6.838582 6.860304 4.157848 5.002277 2.782594 2.385638 1.407882 2.443497 0.000000 3.554497 2.472938 2.844813 5.653069 5.677034 3.711366 4.221480 2.470402 1.421507 2.417806 2.867618 1.365154 0.000000 5.271016 6.418597 5.515369 5.354156 5.373373 1.472712 2.362336 2.507467 3.787160 4.289741 2.921819 5.144906 4.976451 0.000000 5.561255 4.950242 1.247109 3.254706 3.283415 2.804663 2.446675 2.490290 1.455761 4.215772 3.799365 3.716920 2.484333 4.271262 0.000000 6.351046 6.159704 2.379421 2.360390 2.374047 2.308412 1.308333 2.768262 2.453231 4.993131 4.193264 4.837408 3.770804 3.591595 1.464914 0.000000 1.442746 1.435855 6.438125 9.030914 9.050589 5.894105 6.962957 4.578934 4.576027 2.251486 3.593101 2.252029 3.594947 6.508496 5.957383 6.994874 0.000000 5.588068 6.870019 6.238643 5.764001 6.315810 2.506367 3.257938 3.298898 4.526280 4.751695 3.477864 5.674625 5.612089 1.533754 5.040554 4.399599 6.850237 0.000000 7.873247 7.523589 2.894371 1.255985 1.254685 3.701829 2.434552 4.306199 3.877604 6.512211 5.730162 6.248737 5.068455 4.780559 2.588040 1.538932 8.453258 5.504973 0.000000 2.745444 4.398852 5.812915 6.961752 6.973244 2.737336 4.088880 2.208071 3.465927 2.132131 1.080758 3.417291 3.947699 2.630618 4.693996 4.841877 4.107928 3.044025 6.343762 0.000000 4.422013 2.830288 2.531862 5.717774 5.744884 4.567507 4.842584 3.441532 2.164794 3.418101 3.949890 2.157476 1.082541 5.917663 2.681026 4.125070 4.170200 6.553484 5.194307 5.030145 0.000000 4.774599 6.183895 6.039254 6.294323 6.076531 2.096795 3.192541 2.695553 4.072907 3.972579 2.647790 5.008807 5.078233 1.091258 4.802092 4.330706 6.090089 2.180599 5.603829 2.090541 6.086773 0.000000 6.277141 7.342032 5.837257 5.190913 5.011811 2.051417 2.364259 3.313919 4.436806 5.266994 3.912058 6.037779 5.728049 1.089699 4.632868 3.662624 7.495026 2.171454 4.577318 3.646386 6.594880 1.759804 0.000000 2.077171 2.077940 7.068271 9.783393 9.591751 6.553806 7.627403 5.264674 5.265891 2.982562 4.259379 2.986291 4.268143 7.127427 6.622359 7.663212 1.093492 7.604182 9.108823 4.694164 4.769073 6.589287 8.063435 0.000000 2.077377 2.077479 7.062514 9.573207 9.804229 6.557292 7.630477 5.265986 5.265011 2.981183 4.257965 2.985459 4.267840 7.115959 6.620842 7.664016 1.093540 7.245715 9.110939 4.691122 4.768765 6.751225 8.150838 1.806250 0.000000 4.843344 6.160227 6.161601 6.116761 6.811308 2.764988 3.712183 3.098209 4.279431 4.108879 2.997240 5.061825 5.159285 2.190201 5.010681 4.667837 6.070469 1.093627 5.908031 2.594714 6.120123 2.590626 3.087035 6.893394 6.355545 0.000000 6.120313 7.649154 7.301621 6.701270 7.170826 3.438325 4.183367 4.232463 5.534180 5.455928 4.195689 6.516875 6.578443 2.163899 6.089306 5.394543 7.465162 1.094186 6.435983 3.523485 7.556065 2.473433 2.547003 8.160137 7.832796 1.771344 0.000000 6.399131 7.439041 6.121941 5.122598 5.965614 2.811946 3.126060 3.753959 4.764710 5.459195 4.228994 6.201434 5.939957 2.171936 4.997393 4.184991 7.569879 1.093649 5.064949 3.984983 6.777252 3.080265 2.471799 8.386373 7.927977 1.773538 1.773341 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6851169 0.2488320 0.1918555</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.005783" y3="0.654138" z3="0.076815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.727719" y3="-1.63361" z3="-0.201887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.44063" y3="-2.490499" z3="-0.210476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.250935" y3="-0.786297" z3="-1.109241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.254607" y3="-1.048962" z3="1.143962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.795974" y3="1.473154" z3="0.313225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.061201" y3="0.995365" z3="0.259766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.318725" y3="0.676561" z3="0.175236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.137355" y3="-0.720935" z3="-0.003937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.676491" y3="0.358077" z3="0.073924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.631365" y3="1.234219" z3="0.208293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.501054" y3="-1.029111" z3="-0.095174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.256778" y3="-1.587868" z3="-0.136422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.726239" y3="2.936653" z3="0.452664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.207084" y3="-1.275148" z3="-0.056666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.275675" y3="-0.28344" z3="0.088525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.708641" y3="-0.592244" z3="-0.097468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.563517" y3="3.661567" z3="-0.888433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.740877" y3="-0.752313" z3="0.037746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.814736" y3="2.2925" z3="0.327452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.085455" y3="-2.648739" z3="-0.268924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.085172" y3="3.18508" z3="1.139981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.660231" y3="3.223658" z3="0.935447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.345371" y3="-0.770857" z3="0.773901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.298055" y3="-0.547304" z3="-1.017924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.306683" y3="3.296753" z3="-1.441184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.433021" y3="4.73453" z3="-0.719467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.450861" y3="3.518113" z3="-1.511164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0058,.6541,.0768;-3.7277,-1.6336,-.2019;1.4406,-2.4905,-.2105;4.2509,-.7863,-1.1092;4.2546,-1.049,1.144;.796,1.4732,.3132;2.0612,.9954,.2598;-.3187,.6766,.1752;-.1374,-.7209,-.0039;-2.6765,.3581,.0739;-1.6314,1.2342,.2083;-2.5011,-1.0291,-.0952;-1.2568,-1.5879,-.1364;.7262,2.9367,.4527;1.2071,-1.2751,-.0567;2.2757,-.2834,.0885;-4.7086,-.5922,-.0975;.5635,3.6616,-.8884;3.7409,-.7523,.0377;-1.8147,2.2925,.3275;-1.0855,-2.6487,-.2689;-.0852,3.1851,1.14;1.6602,3.2237,.9354;-5.3454,-.7709,.7739;-5.2981,-.5473,-1.0179;-.3067,3.2968,-1.4412;.433,4.7345,-.7195;1.4509,3.5181,-1.5112;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.321376 0.000000 6.295609 5.238909 0.000000 8.464926 8.074661 3.407329 0.000000 8.501377 8.116075 3.439622 2.268465 0.000000 4.876838 5.511908 4.049739 4.366381 4.360429 0.000000 6.079326 6.374656 3.571761 3.137424 3.126037 1.353492 0.000000 3.688439 4.135258 3.643401 4.967054 4.983095 1.377010 2.402672 0.000000 4.106347 3.709836 2.379926 4.525821 4.551330 2.405353 2.801584 1.420561 0.000000 1.361865 2.268914 5.014575 7.120302 7.152962 3.654953 4.783973 2.381335 2.759990 0.000000 2.447782 3.575946 4.846240 6.357660 6.382246 2.441327 3.700642 1.426569 2.469765 1.370390 0.000000 2.264314 1.371684 4.205451 6.832030 6.868392 4.159148 5.003864 2.782983 2.385450 1.408425 2.443585 0.000000 3.553743 2.472231 2.845389 5.650115 5.683764 3.712928 4.223629 2.470772 1.422053 2.417960 2.867633 1.364600 0.000000 5.267179 6.415099 5.513990 5.359420 5.367719 1.471779 2.363881 2.505381 3.785793 4.286149 2.918270 5.142259 4.975005 0.000000 5.560031 4.949937 1.247108 3.257593 3.283301 2.803390 2.446400 2.488181 1.455146 4.215049 3.797884 3.716491 2.484909 4.269649 0.000000 6.351056 6.160199 2.378615 2.364140 2.369840 2.307733 1.307924 2.767677 2.454112 4.993567 4.193161 4.838069 3.772315 3.591984 1.465078 0.000000 1.441476 1.434418 6.436590 9.018611 9.060329 5.893669 6.962678 4.577728 4.574054 2.249915 3.591529 2.250400 3.592790 6.503360 5.955152 6.993614 0.000000 5.554713 6.850179 6.251149 5.781807 6.320116 2.507422 3.266505 3.289377 4.525470 4.726186 3.451425 5.658914 5.606743 1.533140 5.047492 4.410104 6.820278 0.000000 7.873396 7.524230 2.893793 1.255744 1.255243 3.701492 2.434128 4.305921 3.878582 6.512825 5.730304 6.249478 5.070014 4.782119 2.588894 1.539232 8.452116 5.516861 0.000000 2.747315 4.399324 5.810667 6.952369 6.976316 2.736300 4.087790 2.207369 3.464711 2.132813 1.080640 3.418003 3.947626 2.624341 4.691168 4.839837 4.108162 3.001467 6.341896 0.000000 4.422313 2.831350 2.531712 5.714182 5.750809 4.568225 4.843599 3.441333 2.164611 3.419048 3.950078 2.158079 1.082754 5.916040 2.680959 4.125483 4.169658 6.551554 5.194609 5.030245 0.000000 4.786145 6.187773 6.030257 6.295447 6.063070 2.095384 3.190070 2.697767 4.070408 3.980372 2.657935 5.012135 5.077686 1.092020 4.795365 4.325482 6.097206 2.182269 5.599699 2.109098 6.084326 0.000000 6.280398 7.342792 5.832062 5.193480 5.002954 2.048991 2.362755 3.313894 4.435490 5.268865 3.914234 6.038585 5.727882 1.089859 4.629135 3.660026 7.496036 2.172806 4.576385 3.648576 6.593509 1.757769 0.000000 2.076303 2.076849 7.069370 9.779343 9.611133 6.554688 7.631591 5.265034 5.266020 2.981171 4.258413 2.985319 4.267644 7.121325 6.624110 7.667312 1.093897 7.571307 9.116039 4.695621 4.770830 6.591900 8.066022 0.000000 2.076508 2.076519 7.059593 9.552416 9.807078 6.556782 7.626989 5.264522 5.262238 2.980678 4.256999 2.984430 4.265177 7.112855 6.615936 7.658671 1.093923 7.217298 9.102678 4.691272 4.766868 6.764717 8.151905 1.806336 0.000000 4.792815 6.127628 6.169280 6.128079 6.809815 2.760310 3.714363 3.078695 4.270383 4.067845 2.954591 5.033895 5.144376 2.187066 5.011054 4.671869 6.025538 1.093559 5.913113 2.531959 6.109792 2.593058 3.085850 6.844007 6.314247 0.000000 6.081664 7.624491 7.312686 6.723683 7.178138 3.440168 4.194189 4.222881 5.531673 5.426958 4.168286 6.497545 6.570242 2.166155 6.095466 5.406316 7.429542 1.093996 6.451412 3.480224 7.551253 2.475250 2.554901 8.119682 7.799492 1.770661 0.000000 6.363882 7.421061 6.147789 5.150719 5.980708 2.817645 3.142128 3.748306 4.771131 5.434461 4.203906 6.188691 5.940730 2.172508 5.015012 4.206083 7.538769 1.093504 5.087223 3.942937 6.782782 3.082024 2.473145 8.354972 7.894223 1.772810 1.772696 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6857397 0.2489693 0.1918874</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.008485" y3="0.648977" z3="0.072556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.727473" y3="-1.638357" z3="-0.201377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.442937" y3="-2.48986" z3="-0.194678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.24511" y3="-0.788042" z3="-1.119242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.258392" y3="-1.031518" z3="1.136318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.792804" y3="1.474495" z3="0.31308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.058707" y3="0.998945" z3="0.25271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.321213" y3="0.676228" z3="0.173807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.138537" y3="-0.721594" z3="0.000173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.678935" y3="0.354593" z3="0.073277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.634929" y3="1.232003" z3="0.207115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.501586" y3="-1.032726" z3="-0.093699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.25681" y3="-1.590111" z3="-0.133256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.720886" y3="2.93745" z3="0.454246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.206644" y3="-1.274014" z3="-0.04943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.274372" y3="-0.279631" z3="0.083719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.709289" y3="-0.598057" z3="-0.101325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.572754" y3="3.664025" z3="-0.88451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.739988" y3="-0.745865" z3="0.029344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.81917" y3="2.290345" z3="0.324118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.08355" y3="-2.651018" z3="-0.263365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.096212" y3="3.184797" z3="1.136128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.651288" y3="3.224297" z3="0.944599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.34818" y3="-0.775841" z3="0.768816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.296545" y3="-0.555099" z3="-1.023425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.33342" y3="3.356206" z3="-1.413584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.518541" y3="4.743636" z3="-0.716251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.433382" y3="3.458773" z3="-1.527294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0085,.649,.0726;-3.7275,-1.6384,-.2014;1.4429,-2.4899,-.1947;4.2451,-.788,-1.1192;4.2584,-1.0315,1.1363;.7928,1.4745,.3131;2.0587,.9989,.2527;-.3212,.6762,.1738;-.1385,-.7216,.0002;-2.6789,.3546,.0733;-1.6349,1.232,.2071;-2.5016,-1.0327,-.0937;-1.2568,-1.5901,-.1333;.7209,2.9375,.4542;1.2066,-1.274,-.0494;2.2744,-.2796,.0837;-4.7093,-.5981,-.1013;.5728,3.664,-.8845;3.74,-.7459,.0293;-1.8192,2.2903,.3241;-1.0836,-2.651,-.2634;-.0962,3.1848,1.1361;1.6513,3.2243,.9446;-5.3482,-.7758,.7688;-5.2965,-.5551,-1.0234;-.3334,3.3562,-1.4136;.5185,4.7436,-.7163;1.4334,3.4588,-1.5273;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320755 0.000000 6.296167 5.240062 0.000000 8.462105 8.070167 3.406343 0.000000 8.502759 8.119835 3.438764 2.268702 0.000000 4.877675 5.512479 4.049272 4.369099 4.355240 0.000000 6.079946 6.375064 3.570867 3.139416 3.121243 1.353625 0.000000 3.688763 4.135296 3.643092 4.966625 4.981526 1.377556 2.402996 0.000000 4.106117 3.709655 2.380293 4.524806 4.551908 2.405850 2.802126 1.420361 0.000000 1.361751 2.268637 5.015231 7.118294 7.153870 3.655771 4.784625 2.381682 2.759917 0.000000 2.447813 3.575551 4.846335 6.357252 6.381080 2.442114 3.701262 1.426831 2.469525 1.370295 0.000000 2.264180 1.371562 4.206269 6.828581 6.870972 4.159884 5.004394 2.783184 2.385292 1.408541 2.443477 0.000000 3.553532 2.472073 2.846393 5.646822 5.686941 3.713751 4.224314 2.471016 1.422202 2.418050 2.867604 1.364445 0.000000 5.267803 6.415275 5.513452 5.364262 5.360212 1.471509 2.363933 2.505542 3.785947 4.286616 2.918817 5.142653 4.975465 0.000000 5.559707 4.949883 1.247082 3.257751 3.282982 2.803030 2.446149 2.487493 1.455040 4.214871 3.797430 3.716336 2.485065 4.269201 0.000000 6.351120 6.160322 2.377793 2.364191 2.368466 2.307511 1.307604 2.767462 2.454474 4.993756 4.193197 4.838224 3.772755 3.591688 1.465118 0.000000 1.440991 1.433944 6.437198 9.014072 9.063054 5.894085 6.962868 4.577632 4.573547 2.249526 3.591092 2.250099 3.592325 6.503482 5.954651 6.993366 0.000000 5.567247 6.861041 6.253270 5.776002 6.302047 2.505331 3.256374 3.293348 4.530149 4.737423 3.461249 5.668900 5.614057 1.530399 5.048109 4.402885 6.832181 0.000000 7.873137 7.524145 2.892775 1.255459 1.255281 3.700864 2.433303 4.305412 3.878711 6.512719 5.730035 6.249374 5.070225 4.781457 2.589011 1.538948 8.451580 5.505782 0.000000 2.747812 4.399143 5.810409 6.952355 6.973608 2.736447 4.087877 2.207225 3.464281 2.132898 1.080612 3.418050 3.947578 2.624417 4.690388 4.839386 4.108121 3.011491 6.341112 0.000000 4.422449 2.831900 2.532553 5.709449 5.754844 4.568682 4.843794 3.441343 2.164527 3.419397 3.950091 2.158352 1.082807 5.916243 2.680838 4.125480 4.169759 6.558120 5.194401 5.030243 0.000000 4.781992 6.183671 6.028413 6.302159 6.061343 2.095922 3.194065 2.696221 4.068424 3.976201 2.654077 5.008573 5.075241 1.092608 4.794161 4.327759 6.092763 2.181777 5.602812 2.104279 6.081953 0.000000 6.278993 7.340963 5.830348 5.204442 4.994568 2.048809 2.365775 3.313236 4.434577 5.267375 3.913099 6.037108 5.726895 1.090126 4.628240 3.661538 7.494084 2.168464 4.578487 3.647101 6.592256 1.758408 0.000000 2.075974 2.076511 7.070039 9.777327 9.616998 6.556173 7.634016 5.266208 5.266321 2.981028 4.258542 2.985468 4.268030 7.121872 6.624456 7.669347 1.094045 7.583097 9.118252 4.696080 4.771662 6.588228 8.063781 0.000000 2.076071 2.076342 7.060506 9.544979 9.807563 6.556346 7.625175 5.263408 5.261228 2.980298 4.256218 2.984009 4.264166 7.112727 6.614905 7.656399 1.094067 7.229728 9.099651 4.690901 4.766540 6.759730 8.150419 1.806522 0.000000 4.800396 6.159115 6.230383 6.182585 6.843892 2.791162 3.749064 3.114842 4.320317 4.089239 2.972008 5.070085 5.192103 2.185340 5.066720 4.718242 6.042057 1.093537 5.958329 2.522523 6.162178 2.566453 3.085044 6.854524 6.331124 0.000000 6.154869 7.682679 7.310951 6.682003 7.125369 3.438316 4.163376 4.247493 5.551013 5.487340 4.221564 6.547908 6.603643 2.161785 6.093459 5.381087 7.499469 1.093987 6.408451 3.544841 7.579756 2.497840 2.519906 8.190755 7.873129 1.771178 0.000000 6.329959 7.373819 6.096080 5.109575 5.936179 2.781128 3.100032 3.703364 4.720122 5.395267 4.169078 6.141069 5.888268 2.169315 4.963342 4.156717 7.498244 1.093609 5.042077 3.920720 6.727704 3.083591 2.492532 8.318273 7.852195 1.773426 1.773582 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6857823 0.2489742 0.1918632</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.010074" y3="0.646444" z3="0.069388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.727298" y3="-1.640999" z3="-0.201443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.443379" y3="-2.48955" z3="-0.184409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.235608" y3="-0.790175" z3="-1.130239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.266147" y3="-1.020421" z3="1.126657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.790698" y3="1.475278" z3="0.314955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.056924" y3="1.000819" z3="0.252563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.322883" y3="0.676181" z3="0.175666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.139337" y3="-0.721686" z3="0.003832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.680366" y3="0.352899" z3="0.072703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.637083" y3="1.231076" z3="0.20697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.501957" y3="-1.034544" z3="-0.092327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.256821" y3="-1.591126" z3="-0.130229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.718663" y3="2.938214" z3="0.456001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.20616" y3="-1.273314" z3="-0.044112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.273386" y3="-0.277724" z3="0.084914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.709783" y3="-0.601097" z3="-0.104846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.578659" y3="3.664221" z3="-0.88253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.739155" y3="-0.741892" z3="0.022004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.822138" y3="2.289479" z3="0.322184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.082628" y3="-2.652051" z3="-0.258906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.102241" y3="3.185706" z3="1.133219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.646557" y3="3.225727" z3="0.951089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.35064" y3="-0.778405" z3="0.763948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.29488" y3="-0.559345" z3="-1.028397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.341315" y3="3.382528" z3="-1.402423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.558406" y3="4.74526" z3="-0.715552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.427171" y3="3.431538" z3="-1.53211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0101,.6464,.0694;-3.7273,-1.641,-.2014;1.4434,-2.4895,-.1844;4.2356,-.7902,-1.1302;4.2661,-1.0204,1.1267;.7907,1.4753,.315;2.0569,1.0008,.2526;-.3229,.6762,.1757;-.1393,-.7217,.0038;-2.6804,.3529,.0727;-1.6371,1.2311,.207;-2.502,-1.0345,-.0923;-1.2568,-1.5911,-.1302;.7187,2.9382,.456;1.2062,-1.2733,-.0441;2.2734,-.2777,.0849;-4.7098,-.6011,-.1048;.5787,3.6642,-.8825;3.7392,-.7419,.022;-1.8221,2.2895,.3222;-1.0826,-2.6521,-.2589;-.1022,3.1857,1.1332;1.6466,3.2257,.9511;-5.3506,-.7784,.7639;-5.2949,-.5593,-1.0284;-.3413,3.3825,-1.4024;.5584,4.7453,-.7156;1.4272,3.4315,-1.5321;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320712 0.000000 6.295952 5.239869 0.000000 8.455427 8.061913 3.402795 0.000000 8.508354 8.126754 3.441693 2.268815 0.000000 4.877979 5.512725 4.049100 4.369012 4.355011 0.000000 6.080098 6.375151 3.570722 3.141093 3.119314 1.353636 0.000000 3.688842 4.135405 3.642964 4.963409 4.984179 1.377687 2.403078 0.000000 4.105932 3.709547 2.380288 4.520061 4.556124 2.405912 2.802223 1.420298 0.000000 1.361727 2.268668 5.015068 7.112271 7.158972 3.656051 4.784775 2.381773 2.759766 0.000000 2.447817 3.575558 4.846182 6.353116 6.384606 2.442420 3.701457 1.426889 2.469370 1.370278 0.000000 2.264131 1.371552 4.206091 6.821420 6.877016 4.160128 5.004503 2.783301 2.385183 1.408568 2.443486 0.000000 3.553444 2.472007 2.846257 5.639886 5.692859 3.713940 4.224407 2.471131 1.422205 2.418036 2.867599 1.364399 0.000000 5.269026 6.416229 5.513253 5.365253 5.357725 1.471484 2.363436 2.506033 3.786223 4.287676 2.919910 5.143527 4.976055 0.000000 5.559447 4.949642 1.247071 3.254328 3.286057 2.802908 2.446119 2.487329 1.454976 4.214654 3.797242 3.716110 2.484894 4.269044 0.000000 6.351078 6.160254 2.377734 2.364216 2.368105 2.307444 1.307530 2.767450 2.454569 4.993746 4.193226 4.838191 3.772753 3.591257 1.465202 0.000000 1.440940 1.433877 6.436924 9.005954 9.069716 5.894307 6.962916 4.577665 4.573328 2.249481 3.591041 2.250006 3.592179 6.504560 5.954322 6.993227 0.000000 5.574011 6.866622 6.253320 5.768559 6.291285 2.504077 3.250756 3.295594 4.531814 4.743265 3.466514 5.673888 5.617260 1.529167 5.047371 4.398520 6.838519 0.000000 7.872755 7.523712 2.892663 1.255572 1.255211 3.700684 2.433126 4.305194 3.878588 6.512404 5.729813 6.249016 5.069926 4.780681 2.588985 1.538795 8.451063 5.497340 0.000000 2.747823 4.399145 5.810280 6.949107 6.976376 2.736766 4.088106 2.207253 3.464142 2.132870 1.080618 3.418055 3.947575 2.625725 4.690230 4.839436 4.108075 3.017462 6.340923 0.000000 4.422417 2.831926 2.532325 5.701705 5.761198 4.568754 4.843743 3.441393 2.164518 3.419423 3.950080 2.158372 1.082803 5.916654 2.680598 4.125345 4.169699 6.560798 5.193960 5.030234 0.000000 4.780246 6.182188 6.027737 6.304586 6.064187 2.095820 3.195509 2.695053 4.067506 3.974446 2.652217 5.007106 5.074197 1.092593 4.793838 4.328729 6.091152 2.180790 5.605100 2.102153 6.081001 0.000000 6.279137 7.341094 5.830525 5.211773 4.992279 2.049691 2.367816 3.313632 4.434950 5.267539 3.913392 6.037284 5.727208 1.090304 4.628795 3.662969 7.494173 2.166758 4.580848 3.647454 6.592481 1.758711 0.000000 2.075988 2.076365 7.070085 9.771604 9.626667 6.557188 7.635388 5.266900 5.266751 2.981280 4.258960 2.985600 4.268422 7.123519 6.624917 7.670563 1.094048 7.589756 9.120098 4.696529 4.772075 6.587581 8.064047 0.000000 2.076003 2.076329 7.059897 9.533827 9.811732 6.555803 7.623910 5.262799 5.260368 2.979982 4.255728 2.983699 4.263473 7.113301 6.613781 7.654895 1.094088 7.235900 9.096728 4.690395 4.765983 6.757329 8.150379 1.806543 0.000000 4.807513 6.176007 6.256995 6.199496 6.856451 2.805075 3.763385 3.132894 4.343147 4.101928 2.982937 5.088738 5.214773 2.185111 5.090830 4.737750 6.052809 1.093614 5.974117 2.522274 6.186543 2.554482 3.084678 6.862934 6.341614 0.000000 6.187684 7.708169 7.308061 6.658439 7.098180 3.436377 4.147727 4.257740 5.558044 5.513966 4.245081 6.569655 6.617207 2.159545 6.090455 5.367706 7.530625 1.094046 6.385138 3.574178 7.590897 2.507313 2.504146 8.222932 7.905547 1.771532 0.000000 6.315471 7.353221 6.072548 5.086421 5.911748 2.764724 3.080591 3.683908 4.697056 5.378225 4.154044 6.120205 5.864830 2.167472 4.939495 4.133941 7.480737 1.093649 5.017775 3.911613 6.702999 3.082777 2.501353 8.302663 7.833699 1.773911 1.774087 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6858417 0.2489820 0.1918674</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.010216" y3="0.646274" z3="0.069809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.727383" y3="-1.641387" z3="-0.200752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.442746" y3="-2.490024" z3="-0.182878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.230768" y3="-0.804654" z3="-1.13166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.27036" y3="-1.008915" z3="1.127448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.790732" y3="1.475156" z3="0.313824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.056953" y3="1.000431" z3="0.252325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.322937" y3="0.67614" z3="0.174681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.139522" y3="-0.721677" z3="0.002874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.680524" y3="0.352777" z3="0.072559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.637213" y3="1.230981" z3="0.20639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.502095" y3="-1.034725" z3="-0.092254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.256973" y3="-1.591236" z3="-0.130737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.719194" y3="2.938018" z3="0.456146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.205863" y3="-1.273524" z3="-0.044604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.273324" y3="-0.278044" z3="0.084019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.709756" y3="-0.601331" z3="-0.104854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.578827" y3="3.666071" z3="-0.881553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.738842" y3="-0.742796" z3="0.021891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.822216" y3="2.289365" z3="0.32168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.082779" y3="-2.652229" z3="-0.258749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.10108" y3="3.185029" z3="1.134222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.647523" y3="3.224624" z3="0.950927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.351155" y3="-0.77853" z3="0.763525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.294229" y3="-0.559597" z3="-1.028797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.337477" y3="3.37985" z3="-1.405414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.5510" y3="4.746666" z3="-0.712608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.430893" y3="3.440327" z3="-1.52889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0102,.6463,.0698;-3.7274,-1.6414,-.2008;1.4427,-2.49,-.1829;4.2308,-.8047,-1.1317;4.2704,-1.0089,1.1274;.7907,1.4752,.3138;2.057,1.0004,.2523;-.3229,.6761,.1747;-.1395,-.7217,.0029;-2.6805,.3528,.0726;-1.6372,1.231,.2064;-2.5021,-1.0347,-.0923;-1.257,-1.5912,-.1307;.7192,2.938,.4561;1.2059,-1.2735,-.0446;2.2733,-.278,.084;-4.7098,-.6013,-.1049;.5788,3.6661,-.8816;3.7388,-.7428,.0219;-1.8222,2.2894,.3217;-1.0828,-2.6522,-.2587;-.1011,3.185,1.1342;1.6475,3.2246,.9509;-5.3512,-.7785,.7635;-5.2942,-.5596,-1.0288;-.3375,3.3798,-1.4054;.551,4.7467,-.7126;1.4309,3.4403,-1.5289;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320903 0.000000 6.295634 5.239344 0.000000 8.453552 8.055984 3.393188 0.000000 8.510358 8.131914 3.450514 2.268669 0.000000 4.878082 5.512802 4.049011 4.372735 4.352058 0.000000 6.080237 6.375188 3.570705 3.146302 3.114881 1.353685 0.000000 3.688891 4.135472 3.642812 4.963417 4.984532 1.377696 2.403138 0.000000 4.105855 3.709457 2.380153 4.515915 4.560070 2.405855 2.802211 1.420229 0.000000 1.361700 2.268766 5.014790 7.110257 7.161131 3.656168 4.784921 2.381850 2.759710 0.000000 2.447791 3.575622 4.845984 6.353534 6.384740 2.442556 3.701639 1.426946 2.469286 1.370274 0.000000 2.264167 1.371547 4.205695 6.816505 6.881460 4.160181 5.004550 2.783350 2.385120 1.408602 2.443487 0.000000 3.553452 2.471911 2.845877 5.633459 5.698556 3.713959 4.224403 2.471173 1.422210 2.418060 2.867603 1.364373 0.000000 5.269598 6.416737 5.513213 5.372139 5.351608 1.471509 2.363342 2.506263 3.786320 4.288205 2.920447 5.143941 4.976325 0.000000 5.559334 4.949406 1.247038 3.248319 3.291636 2.802864 2.446098 2.487269 1.454940 4.214569 3.797187 3.715945 2.484738 4.269038 0.000000 6.351176 6.160217 2.377804 2.363637 2.368770 2.307509 1.307533 2.767536 2.454632 4.993864 4.193379 4.838208 3.772743 3.591219 1.465263 0.000000 1.440965 1.433865 6.436344 9.001591 9.073433 5.894273 6.962871 4.577581 4.573087 2.249350 3.590927 2.249835 3.591976 6.505014 5.953992 6.993110 0.000000 5.575265 6.868481 6.255558 5.778115 6.286414 2.504783 3.252103 3.296741 4.533273 4.744641 3.467581 5.675610 5.619000 1.529445 5.049085 4.399965 6.839816 0.000000 7.872720 7.523400 2.892542 1.255586 1.255224 3.700796 2.433247 4.305204 3.878468 6.512382 5.729905 6.248804 5.069646 4.780716 2.588837 1.538701 8.450733 5.499092 0.000000 2.747824 4.399251 5.810087 6.951529 6.974769 2.736876 4.088290 2.207247 3.464025 2.132869 1.080599 3.418062 3.947562 2.626327 4.690161 4.839578 4.108034 3.017961 6.341076 0.000000 4.422438 2.831800 2.531866 5.692916 5.768720 4.568719 4.843661 3.441404 2.164536 3.419447 3.950073 2.158356 1.082791 5.916845 2.680405 4.125249 4.169512 6.562754 5.193528 5.030211 0.000000 4.781171 6.182760 6.026971 6.310047 6.057945 2.095721 3.194889 2.695267 4.067404 3.975213 2.653089 5.007538 5.074339 1.092543 4.793373 4.328232 6.091939 2.181061 5.604471 2.103508 6.080928 0.000000 6.279672 7.341256 5.829636 5.219713 4.983301 2.049544 2.367005 3.313615 4.434594 5.267925 3.913878 6.037351 5.727007 1.090296 4.628119 3.662218 7.494505 2.166788 4.580081 3.648253 6.592062 1.758630 0.000000 2.075916 2.076292 7.069793 9.767582 9.631151 6.557751 7.635843 5.267426 5.267157 2.981536 4.259331 2.985823 4.268785 7.124349 6.625148 7.671042 1.094017 7.591142 9.120272 4.696874 4.772298 6.588665 8.064854 0.000000 2.075994 2.076279 7.058963 9.528704 9.814920 6.555120 7.623310 5.262048 5.259432 2.979407 4.255070 2.983098 4.262655 7.113342 6.612831 7.654116 1.094085 7.236763 9.095817 4.689910 4.765332 6.757935 8.150311 1.806541 0.000000 4.810170 6.177013 6.254535 6.201119 6.849001 2.802944 3.760722 3.131607 4.341081 4.103346 2.984102 5.089050 5.213634 2.185675 5.087986 4.734436 6.054592 1.093602 5.970745 2.525165 6.185168 2.558044 3.084909 6.865376 6.342750 0.000000 6.183048 7.705438 7.310643 6.673339 7.095503 3.437123 4.151297 4.256787 5.558013 5.510490 4.241800 6.567397 6.616369 2.159972 6.092435 5.371101 7.526353 1.094076 6.390307 3.569345 7.590710 2.504935 2.507254 8.218405 7.900829 1.771314 0.000000 6.322044 7.361764 6.081196 5.100681 5.908845 2.768989 3.085088 3.690367 4.704761 5.385291 4.160010 6.128491 5.873336 2.167763 4.947134 4.139739 7.488021 1.093628 5.022954 3.915615 6.712008 3.082902 2.498589 8.309639 7.840712 1.773707 1.773993 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6855813 0.2489882 0.1918539</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.011463" y3="0.644685" z3="0.068546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.727714" y3="-1.643096" z3="-0.199337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.44291" y3="-2.490377" z3="-0.17435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.21171" y3="-0.833104" z3="-1.144492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.287848" y3="-0.975404" z3="1.118376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.789031" y3="1.475243" z3="0.315166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.055518" y3="1.000927" z3="0.254688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.324188" y3="0.675854" z3="0.175302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.140195" y3="-0.721977" z3="0.004823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.681655" y3="0.351677" z3="0.072291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.638707" y3="1.230301" z3="0.20595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.502617" y3="-1.035939" z3="-0.091016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.257292" y3="-1.59208" z3="-0.128616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.717136" y3="2.937959" z3="0.458713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.205452" y3="-1.273399" z3="-0.041749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.272556" y3="-0.277102" z3="0.084102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.710495" y3="-0.602987" z3="-0.107966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.584533" y3="3.667377" z3="-0.878682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.737939" y3="-0.740606" z3="0.014742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.824027" y3="2.288754" z3="0.320174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.082647" y3="-2.653171" z3="-0.255053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.106647" y3="3.184558" z3="1.13271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.643107" y3="3.223996" z3="0.958247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.355209" y3="-0.779484" z3="0.758041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.29136" y3="-0.561774" z3="-1.034244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.332958" y3="3.388694" z3="-1.404541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.56475" y3="4.748027" z3="-0.708761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.436154" y3="3.435488" z3="-1.524491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0115,.6447,.0685;-3.7277,-1.6431,-.1993;1.4429,-2.4904,-.1744;4.2117,-.8331,-1.1445;4.2878,-.9754,1.1184;.789,1.4752,.3152;2.0555,1.0009,.2547;-.3242,.6759,.1753;-.1402,-.722,.0048;-2.6817,.3517,.0723;-1.6387,1.2303,.2059;-2.5026,-1.0359,-.091;-1.2573,-1.5921,-.1286;.7171,2.938,.4587;1.2055,-1.2734,-.0417;2.2726,-.2771,.0841;-4.7105,-.603,-.108;.5845,3.6674,-.8787;3.7379,-.7406,.0147;-1.824,2.2888,.3202;-1.0826,-2.6532,-.2551;-.1066,3.1846,1.1327;1.6431,3.224,.9582;-5.3552,-.7795,.758;-5.2914,-.5618,-1.0342;-.333,3.3887,-1.4045;.5647,4.748,-.7088;1.4362,3.4355,-1.5245;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320823 0.000000 6.295856 5.239644 0.000000 8.442506 8.036409 3.369568 0.000000 8.520880 8.150547 3.472745 2.268616 0.000000 4.878052 5.512689 4.048867 4.378790 4.346555 0.000000 6.080281 6.375169 3.570514 3.157616 3.104052 1.353744 0.000000 3.688951 4.135441 3.642789 4.959152 4.988679 1.377622 2.403119 0.000000 4.105915 3.709506 2.380245 4.502484 4.572942 2.405732 2.802140 1.420157 0.000000 1.361711 2.268732 5.014992 7.099490 7.171430 3.656097 4.784935 2.381879 2.759764 0.000000 2.447815 3.575559 4.846075 6.348915 6.389187 2.442506 3.701660 1.426993 2.469287 1.370250 0.000000 2.264194 1.371581 4.205891 6.799497 6.897588 4.160044 5.004492 2.783292 2.385119 1.408617 2.443435 0.000000 3.553512 2.471960 2.846072 5.614093 5.716980 3.713872 4.224372 2.471148 1.422248 2.418132 2.867620 1.364383 0.000000 5.269818 6.416836 5.513107 5.385465 5.338497 1.471500 2.363257 2.506351 3.786312 4.288351 2.920613 5.144014 4.976401 0.000000 5.559444 4.949509 1.246998 3.232258 3.306941 2.802825 2.446027 2.487268 1.454993 4.214674 3.797251 3.715992 2.484797 4.269011 0.000000 6.351286 6.160319 2.377750 2.361969 2.370390 2.307586 1.307503 2.767585 2.454704 4.993968 4.193458 4.838263 3.772830 3.591140 1.465318 0.000000 1.441002 1.433888 6.436695 8.985159 9.089158 5.894308 6.962973 4.577702 4.573239 2.249460 3.591012 2.249991 3.592122 6.505274 5.954181 6.993289 0.000000 5.581853 6.874453 6.257063 5.786312 6.265637 2.504505 3.249351 3.299374 4.535663 4.750389 3.472544 5.680854 5.622882 1.529138 5.049482 4.397192 6.845972 0.000000 7.872430 7.523051 2.892164 1.255722 1.255205 3.700851 2.433321 4.304999 3.878192 6.512110 5.729690 6.248436 5.069309 4.780606 2.588542 1.538503 8.450445 5.492949 0.000000 2.747937 4.399246 5.810123 6.951357 6.974730 2.736767 4.088234 2.207249 3.463991 2.132894 1.080607 3.418062 3.947590 2.626436 4.690167 4.839560 4.108183 3.023081 6.340802 0.000000 4.422504 2.831914 2.532084 5.668683 5.791669 4.568603 4.843589 3.441348 2.164547 3.419517 3.950074 2.158394 1.082776 5.916875 2.680423 4.125302 4.169673 6.566409 5.193144 5.030224 0.000000 4.778178 6.180026 6.026145 6.322615 6.051204 2.095799 3.195955 2.693984 4.066235 3.972451 2.650511 5.005075 5.072592 1.092566 4.793156 4.329351 6.089350 2.180950 5.606924 2.100493 6.079271 0.000000 6.278422 7.339912 5.828973 5.242070 4.965406 2.049668 2.367935 3.313048 4.433948 5.266754 3.912937 6.036144 5.726096 1.090309 4.627970 3.663063 7.493388 2.165982 4.582204 3.647305 6.591125 1.758873 0.000000 2.075889 2.076328 7.071841 9.754407 9.651776 6.559849 7.638201 5.269607 5.269441 2.982896 4.261036 2.987297 4.270760 7.126174 6.627661 7.673942 1.093972 7.598287 9.123560 4.698410 4.774081 6.587974 8.065009 0.000000 2.076012 2.076370 7.057571 9.507582 9.826804 6.552976 7.621023 5.259992 5.257358 2.978149 4.253409 2.981877 4.260914 7.111896 6.610599 7.651442 1.094117 7.241273 9.091786 4.688534 4.763858 6.753661 8.147939 1.806588 0.000000 4.819851 6.188360 6.263430 6.208479 6.838297 2.806697 3.762883 3.139344 4.349836 4.113500 2.992878 5.100014 5.224029 2.185767 5.094999 4.737386 6.064441 1.093609 5.969730 2.531362 6.195764 2.555491 3.084595 6.875571 6.350517 0.000000 6.195429 7.715647 7.311036 6.681257 7.068065 3.436545 4.146249 4.260794 5.561213 5.520604 4.250448 6.576063 6.622186 2.159297 6.092042 5.366298 7.538070 1.094106 6.381040 3.579523 7.595887 2.507235 2.502886 8.231087 7.911633 1.771377 0.000000 6.324783 7.362987 6.077730 5.105780 5.879870 2.765080 3.078340 3.688317 4.701935 5.386645 4.160774 6.128820 5.871929 2.167400 4.942202 4.131642 7.489800 1.093664 5.010709 3.917469 6.710260 3.082843 2.500310 8.312554 7.840783 1.773791 1.774125 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6855407 0.2489702 0.1918494</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.011443" y3="0.644583" z3="0.070271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.727607" y3="-1.642953" z3="-0.199514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.442931" y3="-2.489535" z3="-0.179714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.213915" y3="-0.830923" z3="-1.141003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.285704" y3="-0.977671" z3="1.12179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.789226" y3="1.475449" z3="0.315752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.055631" y3="1.000929" z3="0.256442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.324111" y3="0.676162" z3="0.17524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.140094" y3="-0.721566" z3="0.003482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.681586" y3="0.351787" z3="0.072665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.638676" y3="1.230461" z3="0.206437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.50252" y3="-1.03567" z3="-0.091797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.257155" y3="-1.591635" z3="-0.130245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.717582" y3="2.938275" z3="0.458369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.205545" y3="-1.272869" z3="-0.044248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.272607" y3="-0.276961" z3="0.084682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.710443" y3="-0.603027" z3="-0.106893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.583859" y3="3.666314" z3="-0.879651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.738097" y3="-0.740652" z3="0.017515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.824181" y3="2.288745" z3="0.321733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.082474" y3="-2.6526" z3="-0.257766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.105757" y3="3.185561" z3="1.132631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.643881" y3="3.224707" z3="0.957105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.354745" y3="-0.780336" z3="0.759253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.291761" y3="-0.561176" z3="-1.032867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.335246" y3="3.388564" z3="-1.403203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.566542" y3="4.747196" z3="-0.711079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.433748" y3="3.431877" z3="-1.526817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0114,.6446,.0703;-3.7276,-1.643,-.1995;1.4429,-2.4895,-.1797;4.2139,-.8309,-1.141;4.2857,-.9777,1.1218;.7892,1.4754,.3158;2.0556,1.0009,.2564;-.3241,.6762,.1752;-.1401,-.7216,.0035;-2.6816,.3518,.0727;-1.6387,1.2305,.2064;-2.5025,-1.0357,-.0918;-1.2572,-1.5916,-.1302;.7176,2.9383,.4584;1.2055,-1.2729,-.0442;2.2726,-.277,.0847;-4.7104,-.603,-.1069;.5839,3.6663,-.8797;3.7381,-.7407,.0175;-1.8242,2.2887,.3217;-1.0825,-2.6526,-.2578;-.1058,3.1856,1.1326;1.6439,3.2247,.9571;-5.3547,-.7803,.7593;-5.2918,-.5612,-1.0329;-.3352,3.3886,-1.4032;.5665,4.7472,-.7111;1.4337,3.4319,-1.5268;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320812 0.000000 6.295664 5.239423 0.000000 8.443981 8.038256 3.369484 0.000000 8.519392 8.148717 3.472895 2.268682 0.000000 4.878220 5.512868 4.048940 4.378353 4.346590 0.000000 6.080381 6.375253 3.570571 3.157012 3.104338 1.353686 0.000000 3.688961 4.135519 3.642811 4.959585 4.988137 1.377724 2.403173 0.000000 4.105870 3.709503 2.380177 4.503243 4.572076 2.405830 2.802175 1.420214 0.000000 1.361710 2.268751 5.014823 7.100685 7.170164 3.656262 4.785017 2.381897 2.759721 0.000000 2.447820 3.575603 4.846007 6.349623 6.388426 2.442678 3.701768 1.426990 2.469281 1.370265 0.000000 2.264148 1.371581 4.205714 6.800974 6.896095 4.160217 5.004572 2.783369 2.385120 1.408599 2.443465 0.000000 3.553446 2.471955 2.845898 5.615418 5.715578 3.713973 4.224390 2.471193 1.422227 2.418071 2.867602 1.364371 0.000000 5.270230 6.417178 5.513112 5.384161 5.339125 1.471508 2.363146 2.506480 3.786419 4.288710 2.920967 5.144315 4.976559 0.000000 5.559379 4.949450 1.246989 3.232411 3.306685 2.802886 2.446062 2.487316 1.454976 4.214613 3.797248 3.715947 2.484733 4.269012 0.000000 6.351279 6.160298 2.377762 2.361748 2.370473 2.307543 1.307511 2.767597 2.454667 4.993947 4.193481 4.838246 3.772769 3.591029 1.465291 0.000000 1.441014 1.433873 6.436476 8.986962 9.087391 5.894494 6.963078 4.577755 4.573219 2.249483 3.591046 2.249963 3.592087 6.505675 5.954118 6.993284 0.000000 5.581220 6.873110 6.254790 5.785391 6.267058 2.504208 3.249784 3.298214 4.534040 4.749330 3.471690 5.679358 5.621119 1.529123 5.047764 4.396729 6.845004 0.000000 7.872549 7.523163 2.892279 1.255674 1.255179 3.700795 2.433286 4.305086 3.878263 6.512204 5.729804 6.248542 5.069373 4.780415 2.588608 1.538564 8.450577 5.493220 0.000000 2.747839 4.399202 5.810115 6.952016 6.974257 2.737040 4.088481 2.207282 3.464016 2.132835 1.080588 3.418024 3.947550 2.626998 4.690232 4.839702 4.108112 3.023190 6.341035 0.000000 4.422429 2.831873 2.531868 5.670128 5.790155 4.568695 4.843593 3.441405 2.164538 3.419457 3.950064 2.158364 1.082784 5.917004 2.680350 4.125227 4.169613 6.564456 5.193190 5.030193 0.000000 4.779076 6.181178 6.027222 6.321481 6.051243 2.095894 3.195609 2.694691 4.067161 3.973500 2.651432 5.006245 5.073675 1.092550 4.793970 4.329420 6.090400 2.180819 5.606589 2.101147 6.080403 0.000000 6.279029 7.340624 5.829691 5.239777 4.966521 2.049798 2.367626 3.313515 4.434527 5.267407 3.913527 6.036857 5.726735 1.090326 4.628502 3.663072 7.494070 2.166179 4.581772 3.647900 6.591787 1.758856 0.000000 2.075946 2.076276 7.071875 9.755654 9.649281 6.560003 7.638023 5.269700 5.269462 2.983100 4.261230 2.987419 4.270791 7.126834 6.627639 7.673652 1.093971 7.597745 9.123131 4.698464 4.774096 6.589358 8.065995 0.000000 2.076049 2.076366 7.057090 9.510117 9.825672 6.553245 7.621460 5.260045 5.257321 2.978038 4.253336 2.981715 4.260823 7.112113 6.610511 7.651755 1.094124 7.240032 9.092516 4.688401 4.763710 6.754411 8.148376 1.806569 0.000000 4.818194 6.186530 6.261860 6.210289 6.840524 2.807001 3.764507 3.138269 4.348565 4.111632 2.991201 5.098108 5.222329 2.185556 5.094090 4.738225 6.062638 1.093621 5.971682 2.530204 6.194033 2.554277 3.084614 6.873960 6.348594 0.000000 6.196765 7.715920 7.308946 6.678591 7.068640 3.436321 4.145841 4.260533 5.560332 5.521251 4.251146 6.576031 6.621482 2.159309 6.090499 5.365264 7.538999 1.094085 6.380132 3.581374 7.594849 2.507978 2.502293 8.232687 7.912147 1.771479 0.000000 6.322168 7.359023 6.072717 5.103886 5.881572 2.763708 3.078353 3.685245 4.697859 5.383426 4.158148 6.124742 5.867457 2.167372 4.938089 4.129903 7.486503 1.093662 5.010487 3.916374 6.705425 3.082760 2.501388 8.309783 7.837151 1.773836 1.774131 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6856438 0.2489611 0.1918631</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.011233" y3="0.644911" z3="0.069931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.72755" y3="-1.642717" z3="-0.199167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.442828" y3="-2.489648" z3="-0.179053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.211466" y3="-0.83381" z3="-1.142964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.288471" y3="-0.974386" z3="1.12007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.789424" y3="1.475335" z3="0.316665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.05578" y3="1.000754" z3="0.257348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.323959" y3="0.67617" z3="0.175739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.140009" y3="-0.721602" z3="0.004243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.681407" y3="0.351992" z3="0.072671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.638453" y3="1.230602" z3="0.206585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.502435" y3="-1.035517" z3="-0.091488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.257115" y3="-1.591606" z3="-0.129402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.717683" y3="2.938189" z3="0.458929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.205602" y3="-1.272952" z3="-0.043592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.272722" y3="-0.277087" z3="0.085055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.710246" y3="-0.602558" z3="-0.10798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.583168" y3="3.665775" z3="-0.879321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.738285" y3="-0.740616" z3="0.016422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.823906" y3="2.288934" z3="0.321598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.082465" y3="-2.652593" z3="-0.256831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.105392" y3="3.185589" z3="1.133487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.644103" y3="3.224768" z3="0.957349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.355713" y3="-0.77962" z3="0.757342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.290407" y3="-0.560701" z3="-1.034702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.335851" y3="3.386988" z3="-1.402468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.565013" y3="4.746715" z3="-0.711289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.433063" y3="3.431731" z3="-1.526608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0112,.6449,.0699;-3.7275,-1.6427,-.1992;1.4428,-2.4896,-.1791;4.2115,-.8338,-1.143;4.2885,-.9744,1.1201;.7894,1.4753,.3167;2.0558,1.0008,.2573;-.324,.6762,.1757;-.14,-.7216,.0042;-2.6814,.352,.0727;-1.6385,1.2306,.2066;-2.5024,-1.0355,-.0915;-1.2571,-1.5916,-.1294;.7177,2.9382,.4589;1.2056,-1.273,-.0436;2.2727,-.2771,.0851;-4.7102,-.6026,-.108;.5832,3.6658,-.8793;3.7383,-.7406,.0164;-1.8239,2.2889,.3216;-1.0825,-2.6526,-.2568;-.1054,3.1856,1.1335;1.6441,3.2248,.9573;-5.3557,-.7796,.7573;-5.2904,-.5607,-1.0347;-.3359,3.387,-1.4025;.565,4.7467,-.7113;1.4331,3.4317,-1.5266;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320804 0.000000 6.295573 5.239323 0.000000 8.442187 8.035737 3.366940 0.000000 8.521150 8.151297 3.475834 2.268703 0.000000 4.878195 5.512839 4.048921 4.378703 4.346253 0.000000 6.080329 6.375207 3.570584 3.158082 3.103285 1.353663 0.000000 3.688924 4.135484 3.642777 4.958740 4.989049 1.377732 2.403159 0.000000 4.105856 3.709486 2.380117 4.501557 4.573882 2.405823 2.802153 1.420217 0.000000 1.361707 2.268740 5.014738 7.098986 7.171856 3.656241 4.784970 2.381863 2.759708 0.000000 2.447814 3.575602 4.845954 6.348594 6.389433 2.442662 3.701725 1.426969 2.469287 1.370270 0.000000 2.264148 1.371566 4.205623 6.798732 6.898406 4.160205 5.004539 2.783351 2.385113 1.408603 2.443483 0.000000 3.553436 2.471949 2.845810 5.613105 5.718012 3.713950 4.224356 2.471174 1.422215 2.418060 2.867607 1.364366 0.000000 5.270018 6.417001 5.513100 5.385217 5.338153 1.471506 2.363216 2.506381 3.786350 4.288522 2.920772 5.144168 4.976445 0.000000 5.559357 4.949436 1.246987 3.230587 3.308675 2.802868 2.446040 2.487316 1.454972 4.214593 3.797238 3.715939 2.484729 4.268993 0.000000 6.351252 6.160276 2.377794 2.361504 2.370807 2.307552 1.307527 2.767612 2.454668 4.993925 4.193469 4.838234 3.772758 3.591090 1.465280 0.000000 1.440990 1.433854 6.436340 8.984521 9.089734 5.894432 6.962987 4.577680 4.573164 2.249442 3.591008 2.249923 3.592045 6.505436 5.954059 6.993213 0.000000 5.579894 6.872045 6.254489 5.786218 6.265615 2.504188 3.250068 3.297540 4.533514 4.748147 3.470571 5.678361 5.620417 1.529180 5.047464 4.396678 6.843528 0.000000 7.872584 7.523229 2.892482 1.255692 1.255145 3.700860 2.433360 4.305171 3.878360 6.512250 5.729850 6.248616 5.069465 4.780529 2.588720 1.538651 8.450575 5.493032 0.000000 2.747826 4.399198 5.810082 6.951416 6.974809 2.737053 4.088459 2.207288 3.464037 2.132842 1.080595 3.418043 3.947562 2.626798 4.690236 4.839708 4.108068 3.021904 6.341078 0.000000 4.422441 2.831898 2.531740 5.667355 5.793029 4.568660 4.843543 3.441382 2.164511 3.419461 3.950073 2.158376 1.082789 5.916898 2.680322 4.125190 4.169603 6.563810 5.193261 5.030209 0.000000 4.779308 6.181306 6.027277 6.322425 6.050752 2.095916 3.195588 2.694853 4.067251 3.973720 2.651678 5.006408 5.073751 1.092560 4.794039 4.329522 6.090647 2.180846 5.606850 2.101534 6.080462 0.000000 6.279012 7.340613 5.829792 5.241634 4.965083 2.049748 2.367639 3.313538 4.434558 5.267403 3.913505 6.036876 5.726740 1.090323 4.628569 3.663201 7.494071 2.166433 4.582053 3.647883 6.591796 1.758776 0.000000 2.075921 2.076237 7.072566 9.754231 9.652968 6.560619 7.638714 5.270307 5.270113 2.983494 4.261730 2.987841 4.271316 7.127222 6.628403 7.674473 1.093965 7.596744 9.124214 4.698889 4.774643 6.590162 8.066756 0.000000 2.076054 2.076390 7.056162 9.506414 9.826956 6.552555 7.620630 5.259337 5.256605 2.977611 4.252803 2.981256 4.260256 7.111281 6.609669 7.650831 1.094145 7.237827 9.091453 4.687921 4.763178 6.754266 8.147728 1.806547 0.000000 4.816158 6.184617 6.260615 6.209716 6.838796 2.806436 3.764173 3.136783 4.347149 4.109606 2.989285 5.096205 5.220711 2.185442 5.092903 4.737386 6.060322 1.093619 5.970674 2.528326 6.192451 2.554357 3.084684 6.872002 6.345638 0.000000 6.194928 7.714481 7.308816 6.680211 7.067461 3.436419 4.146428 4.259862 5.559814 5.519730 4.249801 6.574770 6.620654 2.159510 6.090367 5.365540 7.537046 1.094073 6.380440 3.579732 7.594108 2.507938 2.503020 8.231176 7.909438 1.771481 0.000000 6.321049 7.358264 6.072786 5.105051 5.879806 2.763949 3.078949 3.684865 4.697684 5.382504 4.157299 6.124053 5.867125 2.167420 4.938129 4.130111 7.485202 1.093653 5.010336 3.915316 6.705163 3.082780 2.501483 8.308994 7.834956 1.773829 1.774102 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6857241 0.2489608 0.1918720</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.011178" y3="0.644901" z3="0.070369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.727507" y3="-1.642681" z3="-0.198831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.44291" y3="-2.489655" z3="-0.178814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.210119" y3="-0.835987" z3="-1.143702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.290181" y3="-0.971581" z3="1.119521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.78947" y3="1.475294" z3="0.317089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.055815" y3="1.000709" z3="0.257919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.323908" y3="0.676154" z3="0.175937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.139941" y3="-0.721597" z3="0.004386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.681339" y3="0.352007" z3="0.072886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.638378" y3="1.230601" z3="0.206871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.502372" y3="-1.035485" z3="-0.091394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.257047" y3="-1.591581" z3="-0.129345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.717613" y3="2.938161" z3="0.459109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.205697" y3="-1.272946" z3="-0.043422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.272806" y3="-0.27709" z3="0.085332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.710169" y3="-0.602417" z3="-0.108585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.582745" y3="3.665432" z3="-0.879196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.738458" y3="-0.740428" z3="0.016131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.82382" y3="2.288917" z3="0.322072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.082385" y3="-2.652561" z3="-0.256807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.105303" y3="3.185645" z3="1.133869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.644162" y3="3.224896" z3="0.957201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.356672" y3="-0.77956" z3="0.755934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.289268" y3="-0.56028" z3="-1.03598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.337644" y3="3.388464" z3="-1.400899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.567206" y3="4.746466" z3="-0.711509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.43122" y3="3.42924" z3="-1.527573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0112,.6449,.0704;-3.7275,-1.6427,-.1988;1.4429,-2.4897,-.1788;4.2101,-.836,-1.1437;4.2902,-.9716,1.1195;.7895,1.4753,.3171;2.0558,1.0007,.2579;-.3239,.6762,.1759;-.1399,-.7216,.0044;-2.6813,.352,.0729;-1.6384,1.2306,.2069;-2.5024,-1.0355,-.0914;-1.257,-1.5916,-.1293;.7176,2.9382,.4591;1.2057,-1.2729,-.0434;2.2728,-.2771,.0853;-4.7102,-.6024,-.1086;.5827,3.6654,-.8792;3.7385,-.7404,.0161;-1.8238,2.2889,.3221;-1.0824,-2.6526,-.2568;-.1053,3.1856,1.1339;1.6442,3.2249,.9572;-5.3567,-.7796,.7559;-5.2893,-.5603,-1.036;-.3376,3.3885,-1.4009;.5672,4.7465,-.7115;1.4312,3.4292,-1.5276;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320769 0.000000 6.295602 5.239367 0.000000 8.441370 8.034267 3.364978 0.000000 8.522107 8.153021 3.478100 2.268695 0.000000 4.878180 5.512805 4.048916 4.379129 4.345811 0.000000 6.080311 6.375182 3.570578 3.158959 3.102367 1.353648 0.000000 3.688914 4.135448 3.642779 4.958369 4.989509 1.377737 2.403152 0.000000 4.105868 3.709491 2.380127 4.500469 4.575150 2.405809 2.802136 1.420205 0.000000 1.361714 2.268717 5.014761 7.098142 7.172826 3.656217 4.784944 2.381843 2.759715 0.000000 2.447827 3.575584 4.845966 6.348208 6.389863 2.442635 3.701691 1.426954 2.469289 1.370273 0.000000 2.264147 1.371562 4.205651 6.797404 6.899941 4.160180 5.004516 2.783322 2.385117 1.408600 2.443480 0.000000 3.553446 2.471965 2.845830 5.611573 5.719774 3.713928 4.224335 2.471148 1.422211 2.418066 2.867607 1.364375 0.000000 5.269879 6.416860 5.513092 5.386168 5.337179 1.471501 2.363257 2.506318 3.786292 4.288384 2.920630 5.144048 4.976357 0.000000 5.559395 4.949480 1.246989 3.229257 3.310181 2.802862 2.446020 2.487328 1.454996 4.214624 3.797256 3.715975 2.484758 4.268980 0.000000 6.351280 6.160304 2.377802 2.361371 2.371005 2.307563 1.307533 2.767636 2.454687 4.993944 4.193479 4.838257 3.772776 3.591125 1.465274 0.000000 1.440977 1.433848 6.436379 8.983183 9.091251 5.894414 6.962966 4.577662 4.573178 2.249446 3.591013 2.249936 3.592065 6.505289 5.954102 6.993239 0.000000 5.579373 6.871479 6.254240 5.787105 6.264332 2.504104 3.250187 3.297136 4.533103 4.747577 3.470062 5.677782 5.619903 1.529109 5.047194 4.396602 6.842757 0.000000 7.872670 7.523357 2.892635 1.255711 1.255110 3.700882 2.433374 4.305236 3.878462 6.512329 5.729895 6.248726 5.069585 4.780561 2.588822 1.538702 8.450675 5.492881 0.000000 2.747850 4.399185 5.810091 6.951399 6.974797 2.737022 4.088418 2.207283 3.464040 2.132851 1.080599 3.418046 3.947566 2.626628 4.690248 4.839709 4.108077 3.021488 6.341094 0.000000 4.422457 2.831940 2.531746 5.665433 5.795209 4.568630 4.843514 3.441351 2.164496 3.419471 3.950072 2.158392 1.082788 5.916815 2.680334 4.125195 4.169637 6.563312 5.193387 5.030212 0.000000 4.779359 6.181357 6.027364 6.323268 6.050042 2.095960 3.195569 2.694989 4.067367 3.973808 2.651762 5.006511 5.073866 1.092583 4.794139 4.329592 6.090805 2.180834 5.606950 2.101532 6.080569 0.000000 6.278990 7.340608 5.829847 5.242967 4.963687 2.049719 2.367585 3.313571 4.434601 5.267396 3.913473 6.036898 5.726783 1.090323 4.628615 3.663230 7.494114 2.166341 4.582083 3.647786 6.591841 1.758800 0.000000 2.075920 2.076230 7.073365 9.753733 9.655612 6.561403 7.639525 5.271074 5.270908 2.984025 4.262386 2.988392 4.272004 7.127867 6.629260 7.675358 1.093955 7.596596 9.125252 4.699450 4.775280 6.591097 8.067704 0.000000 2.076050 2.076417 7.055454 9.503998 9.827574 6.551748 7.619784 5.258547 5.255849 2.977103 4.252168 2.980746 4.259621 7.110344 6.608906 7.650000 1.094163 7.236142 9.090612 4.687383 4.762627 6.753791 8.146948 1.806539 0.000000 4.815249 6.184542 6.262279 6.212429 6.839538 2.807505 3.765859 3.137391 4.348162 4.109139 2.988847 5.096291 5.221399 2.185399 5.094446 4.739158 6.059388 1.093618 5.972464 2.527123 6.193348 2.553462 3.084630 6.871317 6.343841 0.000000 6.196432 7.715477 7.308355 6.679924 7.064650 3.436274 4.145653 4.260174 5.559881 5.520832 4.250803 6.575546 6.621001 2.159383 6.089936 5.364713 7.538220 1.094072 6.379052 3.581178 7.594307 2.508755 2.501920 8.233024 7.909811 1.771491 0.000000 6.318675 7.355433 6.070635 5.105076 5.877755 2.762703 3.078289 3.682649 4.695200 5.379960 4.155086 6.121236 5.864339 2.167326 4.936002 4.128755 7.482276 1.093659 5.009242 3.913669 6.702340 3.082778 2.502240 8.306857 7.830893 1.773862 1.774137 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6857850 0.2489544 0.1918752</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.011097" y3="0.64494" z3="0.070907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.727474" y3="-1.642623" z3="-0.198533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.442883" y3="-2.489665" z3="-0.179213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.210491" y3="-0.835645" z3="-1.143348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.289972" y3="-0.972094" z3="1.119844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.789599" y3="1.475276" z3="0.317087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.055916" y3="1.000641" z3="0.257989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.323814" y3="0.676162" z3="0.175996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.13988" y3="-0.72158" z3="0.004319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.681254" y3="0.352047" z3="0.073145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.638269" y3="1.23062" z3="0.207129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.502323" y3="-1.035426" z3="-0.091295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.257005" y3="-1.591536" z3="-0.129383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.717774" y3="2.938163" z3="0.458993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.205744" y3="-1.27297" z3="-0.043555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.272874" y3="-0.27717" z3="0.085391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.710099" y3="-0.602276" z3="-0.108746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.582219" y3="3.665311" z3="-0.879322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.738554" y3="-0.740515" z3="0.016408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.823701" y3="2.288916" z3="0.322522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.082378" y3="-2.652512" z3="-0.256915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.104793" y3="3.18571" z3="1.134158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.644587" y3="3.224949" z3="0.956555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.357174" y3="-0.779529" z3="0.755308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.288593" y3="-0.559912" z3="-1.036519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.338512" y3="3.388454" z3="-1.400473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.566939" y3="4.746361" z3="-0.711712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.430285" y3="3.428942" z3="-1.52817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0111,.6449,.0709;-3.7275,-1.6426,-.1985;1.4429,-2.4897,-.1792;4.2105,-.8356,-1.1433;4.29,-.9721,1.1198;.7896,1.4753,.3171;2.0559,1.0006,.258;-.3238,.6762,.176;-.1399,-.7216,.0043;-2.6813,.352,.0731;-1.6383,1.2306,.2071;-2.5023,-1.0354,-.0913;-1.257,-1.5915,-.1294;.7178,2.9382,.459;1.2057,-1.273,-.0436;2.2729,-.2772,.0854;-4.7101,-.6023,-.1087;.5822,3.6653,-.8793;3.7386,-.7405,.0164;-1.8237,2.2889,.3225;-1.0824,-2.6525,-.2569;-.1048,3.1857,1.1342;1.6446,3.2249,.9566;-5.3572,-.7795,.7553;-5.2886,-.5599,-1.0365;-.3385,3.3885,-1.4005;.5669,4.7464,-.7117;1.4303,3.4289,-1.5282;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320772 0.000000 6.295571 5.239317 0.000000 8.441627 8.034624 3.365263 0.000000 8.521902 8.152740 3.478001 2.268694 0.000000 4.878191 5.512813 4.048932 4.379009 4.345877 0.000000 6.080311 6.375176 3.570601 3.158779 3.102496 1.353636 0.000000 3.688913 4.135449 3.642781 4.958442 4.989451 1.377744 2.403149 0.000000 4.105865 3.709488 2.380115 4.500654 4.575013 2.405812 2.802127 1.420207 0.000000 1.361717 2.268721 5.014730 7.098353 7.172651 3.656224 4.784937 2.381838 2.759709 0.000000 2.447834 3.575593 4.845955 6.348325 6.389760 2.442640 3.701686 1.426949 2.469288 1.370277 0.000000 2.264142 1.371563 4.205614 6.797691 6.899720 4.160186 5.004509 2.783321 2.385115 1.408595 2.443483 0.000000 3.553445 2.471965 2.845788 5.611863 5.719548 3.713927 4.224320 2.471144 1.422205 2.418061 2.867606 1.364378 0.000000 5.269887 6.416866 5.513113 5.385926 5.337362 1.471508 2.363265 2.506321 3.786294 4.288387 2.920630 5.144050 4.976355 0.000000 5.559399 4.949475 1.246990 3.229443 3.310058 2.802872 2.446023 2.487341 1.455001 4.214624 3.797264 3.715975 2.484750 4.268995 0.000000 6.351283 6.160297 2.377821 2.361366 2.371011 2.307565 1.307541 2.767642 2.454681 4.993942 4.193482 4.838251 3.772761 3.591140 1.465268 0.000000 1.440981 1.433853 6.436334 8.983418 9.091066 5.894424 6.962960 4.577661 4.573174 2.249451 3.591020 2.249934 3.592064 6.505294 5.954098 6.993233 0.000000 5.578900 6.871033 6.254169 5.787285 6.264952 2.504127 3.250496 3.296908 4.532886 4.747122 3.469677 5.677351 5.619572 1.529119 5.047169 4.396833 6.842128 0.000000 7.872709 7.523402 2.892732 1.255710 1.255094 3.700874 2.433363 4.305261 3.878499 6.512361 5.729919 6.248769 5.069625 4.780551 2.588866 1.538721 8.450711 5.493276 0.000000 2.747848 4.399187 5.810090 6.951484 6.974733 2.737038 4.088429 2.207285 3.464042 2.132849 1.080597 3.418043 3.947565 2.626641 4.690265 4.839727 4.108074 3.021150 6.341123 0.000000 4.422449 2.831929 2.531699 5.665795 5.794948 4.568633 4.843506 3.441352 2.164497 3.419462 3.950072 2.158389 1.082788 5.916817 2.680329 4.125184 4.169627 6.563015 5.193441 5.030211 0.000000 4.779668 6.181641 6.027447 6.322974 6.049917 2.095979 3.195444 2.695158 4.067515 3.974109 2.652038 5.006783 5.074072 1.092586 4.794199 4.329521 6.091182 2.180849 5.606774 2.101818 6.080756 0.000000 6.279139 7.340744 5.829877 5.242316 4.963859 2.049703 2.367432 3.313637 4.434655 5.267531 3.913583 6.037023 5.726868 1.090320 4.628615 3.663129 7.494302 2.166330 4.581864 3.647901 6.591919 1.758810 0.000000 2.075919 2.076214 7.073801 9.754397 9.655951 6.561936 7.640042 5.271560 5.271384 2.984352 4.262799 2.988711 4.272402 7.128396 6.629748 7.675857 1.093943 7.596381 9.125774 4.699796 4.775619 6.591976 8.068519 0.000000 2.076068 2.076433 7.054905 9.503685 9.826938 6.551233 7.619245 5.258051 5.255352 2.976784 4.251768 2.980413 4.259208 7.109819 6.608392 7.649471 1.094172 7.234891 9.090140 4.687034 4.762248 6.753762 8.146564 1.806538 0.000000 4.814531 6.183968 6.262358 6.213096 6.840266 2.807650 3.766356 3.137196 4.348019 4.108498 2.988310 5.095757 5.221073 2.185432 5.094588 4.739613 6.058487 1.093615 5.973140 2.526556 6.193088 2.553446 3.084639 6.870694 6.342346 0.000000 6.196173 7.715209 7.308276 6.679863 7.065146 3.436277 4.145816 4.260045 5.559736 5.520575 4.250605 6.575283 6.620786 2.159370 6.089898 5.364835 7.537813 1.094073 6.379271 3.581039 7.594104 2.508803 2.501826 8.233026 7.908811 1.771481 0.000000 6.317938 7.354670 6.070399 5.105324 5.878682 2.762654 3.078704 3.682233 4.694759 5.379241 4.154503 6.120505 5.863729 2.167337 4.935836 4.129019 7.481296 1.093659 5.009810 3.913201 6.701764 3.082793 2.502278 8.306328 7.829176 1.773863 1.774137 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6857928 0.2489539 0.1918764</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.010822" y3="0.645065" z3="0.072803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.727386" y3="-1.642491" z3="-0.196866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.442885" y3="-2.489796" z3="-0.179634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.210917" y3="-0.835089" z3="-1.143256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.290052" y3="-0.973093" z3="1.119839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.790004" y3="1.475186" z3="0.317147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.05624" y3="1.000443" z3="0.258014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.323505" y3="0.676137" z3="0.176405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.139672" y3="-0.721601" z3="0.004556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.680964" y3="0.352163" z3="0.074163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.637895" y3="1.230676" z3="0.207999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.50216" y3="-1.035288" z3="-0.090502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.25687" y3="-1.591472" z3="-0.128921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.718208" y3="2.938126" z3="0.458769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.205922" y3="-1.273108" z3="-0.043539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.273098" y3="-0.277419" z3="0.085459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.709846" y3="-0.601727" z3="-0.109752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.580543" y3="3.664947" z3="-0.879536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.738842" y3="-0.740755" z3="0.016514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.823268" y3="2.288941" z3="0.323744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.082372" y3="-2.652465" z3="-0.256472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.103339" y3="3.185776" z3="1.135149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.645786" y3="3.225096" z3="0.95477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.359754" y3="-0.779147" z3="0.752074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.28534" y3="-0.558618" z3="-1.039403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.341159" y3="3.388321" z3="-1.39908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.565885" y3="4.746038" z3="-0.712109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.427442" y3="3.428195" z3="-1.529768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0108,.6451,.0728;-3.7274,-1.6425,-.1969;1.4429,-2.4898,-.1796;4.2109,-.8351,-1.1433;4.2901,-.9731,1.1198;.79,1.4752,.3171;2.0562,1.0004,.258;-.3235,.6761,.1764;-.1397,-.7216,.0046;-2.681,.3522,.0742;-1.6379,1.2307,.208;-2.5022,-1.0353,-.0905;-1.2569,-1.5915,-.1289;.7182,2.9381,.4588;1.2059,-1.2731,-.0435;2.2731,-.2774,.0855;-4.7098,-.6017,-.1098;.5805,3.6649,-.8795;3.7388,-.7408,.0165;-1.8233,2.2889,.3237;-1.0824,-2.6525,-.2565;-.1033,3.1858,1.1351;1.6458,3.2251,.9548;-5.3598,-.7791,.7521;-5.2853,-.5586,-1.0394;-.3412,3.3883,-1.3991;.5659,4.746,-.7121;1.4274,3.4282,-1.5298;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320770 0.000000 6.295554 5.239268 0.000000 8.441957 8.035185 3.365801 0.000000 8.521692 8.152369 3.477841 2.268680 0.000000 4.878189 5.512797 4.048966 4.378675 4.346116 0.000000 6.080282 6.375135 3.570645 3.158381 3.102822 1.353599 0.000000 3.688903 4.135429 3.642805 4.958456 4.989483 1.377748 2.403127 0.000000 4.105878 3.709488 2.380111 4.500886 4.574884 2.405802 2.802090 1.420211 0.000000 1.361732 2.268723 5.014706 7.098570 7.172504 3.656205 4.784889 2.381811 2.759706 0.000000 2.447855 3.575608 4.845965 6.348376 6.389727 2.442620 3.701641 1.426932 2.469301 1.370288 0.000000 2.264137 1.371564 4.205582 6.798071 6.899489 4.160169 5.004466 2.783299 2.385117 1.408583 2.443491 0.000000 3.553454 2.471977 2.845740 5.612280 5.719278 3.713901 4.224268 2.471122 1.422189 2.418057 2.867614 1.364391 0.000000 5.269803 6.416792 5.513171 5.385411 5.337857 1.471532 2.363313 2.506290 3.786274 4.288298 2.920530 5.143977 4.976301 0.000000 5.559437 4.949493 1.246998 3.229742 3.309882 2.802891 2.446019 2.487383 1.455025 4.214646 3.797302 3.715998 2.484752 4.269036 0.000000 6.351282 6.160271 2.377843 2.361329 2.371077 2.307569 1.307568 2.767650 2.454650 4.993919 4.193475 4.838225 3.772714 3.591208 1.465231 0.000000 1.440990 1.433877 6.436287 8.983462 9.091093 5.894417 6.962910 4.577642 4.573174 2.249465 3.591037 2.249938 3.592075 6.505194 5.954111 6.993196 0.000000 5.577389 6.869730 6.254147 5.787874 6.266528 2.504192 3.251351 3.296255 4.532343 4.745683 3.468412 5.676077 5.618669 1.529144 5.047215 4.397523 6.839977 0.000000 7.872798 7.523511 2.892928 1.255714 1.255046 3.700868 2.433360 4.305323 3.878580 6.512427 5.729966 6.248865 5.069715 4.780584 2.588955 1.538778 8.450775 5.494358 0.000000 2.747852 4.399189 5.810118 6.951477 6.974762 2.737047 4.088413 2.207291 3.464064 2.132849 1.080595 3.418040 3.947571 2.626551 4.690317 4.839752 4.108067 3.019865 6.341176 0.000000 4.422437 2.831908 2.531658 5.666405 5.794607 4.568625 4.843482 3.441345 2.164499 3.419445 3.950079 2.158381 1.082787 5.916787 2.680347 4.125159 4.169606 6.562255 5.193579 5.030216 0.000000 4.780398 6.182245 6.027568 6.322285 6.049654 2.096022 3.195125 2.695543 4.067820 3.974821 2.652713 5.007389 5.074505 1.092593 4.794279 4.329321 6.092197 2.180884 5.606366 2.102580 6.081133 0.000000 6.279461 7.341025 5.829925 5.240869 4.964291 2.049661 2.367070 3.313782 4.434770 5.267825 3.913814 6.037294 5.727052 1.090307 4.628600 3.662900 7.494787 2.166308 4.581395 3.648138 6.592092 1.758841 0.000000 2.075912 2.076168 7.076037 9.756697 9.658759 6.564351 7.642513 5.273808 5.273646 2.985857 4.264697 2.990215 4.274304 7.130622 6.632126 7.678316 1.093894 7.596003 9.128361 4.701422 4.777288 6.595245 8.071718 0.000000 2.076115 2.076504 7.052493 9.500847 9.824573 6.548770 7.616610 5.255722 5.253028 2.975286 4.249875 2.978878 4.257268 7.107343 6.605961 7.646853 1.094213 7.229982 9.087573 4.685372 4.760474 6.752947 8.144551 1.806533 0.000000 4.812309 6.182308 6.262757 6.214823 6.842149 2.808033 3.767684 3.136623 4.347672 4.106506 2.986580 5.094175 5.220169 2.185529 5.095083 4.740870 6.055434 1.093609 5.974912 2.524560 6.192419 2.553409 3.084671 6.868883 6.336610 0.000000 6.195184 7.714335 7.308211 6.679904 7.066394 3.436287 4.146297 4.259644 5.559362 5.519637 4.249826 6.574422 6.620164 2.159329 6.089889 5.365241 7.536230 1.094077 6.379925 3.580275 7.593564 2.508912 2.501587 8.233147 7.904640 1.771455 0.000000 6.315754 7.352601 6.070067 5.106145 5.881012 2.762547 3.079860 3.681123 4.693699 5.377134 4.152736 6.118492 5.862163 2.167363 4.935605 4.129851 7.478169 1.093659 5.011357 3.911588 6.700364 3.082830 2.502369 8.305092 7.822824 1.773871 1.774135 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6858191 0.2489544 0.1918803</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.010531" y3="0.645127" z3="0.075361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.727335" y3="-1.642487" z3="-0.193894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.44292" y3="-2.490044" z3="-0.1793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.210669" y3="-0.835149" z3="-1.144251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.290754" y3="-0.973446" z3="1.118778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.790429" y3="1.475062" z3="0.317146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.05659" y3="1.000269" z3="0.257606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.323171" y3="0.676044" z3="0.17705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.139459" y3="-0.721721" z3="0.00529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.680656" y3="0.352228" z3="0.075664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.637488" y3="1.230694" z3="0.209086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.502005" y3="-1.035249" z3="-0.088914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.256756" y3="-1.591528" z3="-0.127668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.718614" y3="2.938036" z3="0.458626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.206105" y3="-1.273322" z3="-0.043123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.273332" y3="-0.277666" z3="0.085239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.709522" y3="-0.601059" z3="-0.111428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.578795" y3="3.664701" z3="-0.87957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.7391" y3="-0.740988" z3="0.015745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.822754" y3="2.288971" z3="0.324905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.082404" y3="-2.652574" z3="-0.254972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.101913" y3="3.185649" z3="1.136269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.646936" y3="3.225172" z3="0.953107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.363963" y3="-0.778453" z3="0.746872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.280193" y3="-0.55708" z3="-1.044086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.343732" y3="3.388139" z3="-1.397668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.56444" y3="4.745807" z3="-0.712178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.424668" y3="3.427907" z3="-1.531121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0105,.6451,.0754;-3.7273,-1.6425,-.1939;1.4429,-2.49,-.1793;4.2107,-.8351,-1.1443;4.2908,-.9734,1.1188;.7904,1.4751,.3171;2.0566,1.0003,.2576;-.3232,.676,.1771;-.1395,-.7217,.0053;-2.6807,.3522,.0757;-1.6375,1.2307,.2091;-2.502,-1.0352,-.0889;-1.2568,-1.5915,-.1277;.7186,2.938,.4586;1.2061,-1.2733,-.0431;2.2733,-.2777,.0852;-4.7095,-.6011,-.1114;.5788,3.6647,-.8796;3.7391,-.741,.0157;-1.8228,2.289,.3249;-1.0824,-2.6526,-.255;-.1019,3.1856,1.1363;1.6469,3.2252,.9531;-5.364,-.7785,.7469;-5.2802,-.5571,-1.0441;-.3437,3.3881,-1.3977;.5644,4.7458,-.7122;1.4247,3.4279,-1.5311;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320749 0.000000 6.295576 5.239284 0.000000 8.441966 8.035351 3.366043 0.000000 8.521727 8.152329 3.477821 2.268665 0.000000 4.878162 5.512755 4.048984 4.378447 4.346272 0.000000 6.080238 6.375092 3.570681 3.158167 3.103008 1.353565 0.000000 3.688891 4.135398 3.642825 4.958351 4.989587 1.377738 2.403097 0.000000 4.105896 3.709493 2.380118 4.500880 4.574933 2.405786 2.802061 1.420211 0.000000 1.361747 2.268719 5.014718 7.098480 7.172591 3.656159 4.784826 2.381779 2.759711 0.000000 2.447878 3.575616 4.845993 6.348241 6.389822 2.442575 3.701575 1.426917 2.469322 1.370294 0.000000 2.264133 1.371566 4.205595 6.798071 6.899559 4.160128 5.004418 2.783267 2.385120 1.408579 2.443500 0.000000 3.553466 2.471991 2.845742 5.612333 5.719311 3.713866 4.224229 2.471096 1.422179 2.418062 2.867630 1.364402 0.000000 5.269642 6.416652 5.513222 5.385219 5.338134 1.471552 2.363373 2.506234 3.786241 4.288134 2.920359 5.143848 4.976221 0.000000 5.559476 4.949530 1.247011 3.229843 3.309834 2.802891 2.446013 2.487407 1.455043 4.214670 3.797332 3.716027 2.484771 4.269067 0.000000 6.351265 6.160248 2.377853 2.361294 2.371140 2.307561 1.307595 2.767638 2.454616 4.993882 4.193447 4.838192 3.772676 3.591281 1.465190 0.000000 1.440992 1.433899 6.436258 8.982835 9.091592 5.894355 6.962809 4.577585 4.573145 2.249457 3.591023 2.249924 3.592059 6.504983 5.954095 6.993104 0.000000 5.575987 6.868708 6.254436 5.788714 6.267730 2.504283 3.252114 3.295764 4.532059 4.744362 3.467199 5.675032 5.618055 1.529170 5.047498 4.398245 6.837620 0.000000 7.872842 7.523582 2.893040 1.255721 1.255007 3.700862 2.433375 4.305351 3.878621 6.512448 5.729974 6.248914 5.069769 4.780659 2.588997 1.538822 8.450737 5.495381 0.000000 2.747883 4.399198 5.810149 6.951312 6.974854 2.737012 4.088349 2.207293 3.464088 2.132859 1.080595 3.418049 3.947588 2.626351 4.690348 4.839730 4.108051 3.018416 6.341171 0.000000 4.422429 2.831901 2.531680 5.666611 5.794609 4.568611 4.843479 3.441334 2.164504 3.419440 3.950094 2.158375 1.082785 5.916740 2.680390 4.125155 4.169568 6.561834 5.193684 5.030233 0.000000 4.780907 6.182550 6.027498 6.321863 6.049289 2.096030 3.194850 2.695770 4.067932 3.975308 2.653207 5.007744 5.074704 1.092600 4.794195 4.329088 6.093109 2.180932 5.606018 2.103246 6.081264 0.000000 6.279650 7.341151 5.829894 5.240023 4.964435 2.049618 2.366798 3.313856 4.434809 5.267994 3.913942 6.037442 5.727137 1.090294 4.628526 3.662709 7.495188 2.166291 4.581072 3.648268 6.592166 1.758858 0.000000 2.075882 2.076090 7.079618 9.759771 9.663845 6.568069 7.646426 5.277295 5.277178 2.988159 4.267611 2.992538 4.277273 7.133941 6.635871 7.682240 1.093819 7.596269 9.132453 4.703967 4.779934 6.599615 8.076153 0.000000 2.076175 2.076609 7.048720 9.495463 9.821118 6.544845 7.612366 5.252031 5.249327 2.972923 4.246867 2.976462 4.254168 7.103496 6.602045 7.642590 1.094280 7.223451 9.083210 4.682736 4.757649 6.751041 8.141211 1.806530 0.000000 4.810337 6.181022 6.263352 6.216345 6.843565 2.808339 3.768740 3.136179 4.347524 4.104713 2.984967 5.092871 5.219540 2.185635 5.095685 4.741957 6.052126 1.093603 5.976365 2.522486 6.192060 2.553491 3.084714 6.867478 6.329172 0.000000 6.194042 7.713511 7.308436 6.680475 7.067367 3.436328 4.146812 4.259290 5.559146 5.518594 4.248909 6.573595 6.619685 2.159303 6.090098 5.365768 7.534226 1.094083 6.380695 3.579146 7.593233 2.508959 2.501460 8.233604 7.898766 1.771422 0.000000 6.313956 7.351205 6.070412 5.107359 5.882884 2.762599 3.080957 3.680427 4.693236 5.375430 4.151249 6.117065 5.861267 2.167390 4.935936 4.130874 7.475051 1.093659 5.012891 3.909957 6.699718 3.082873 2.502377 8.304712 7.814889 1.773875 1.774125 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6858316 0.2489587 0.1918838</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.010167" y3="0.644972" z3="0.080968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.727323" y3="-1.642696" z3="-0.187658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.442994" y3="-2.490367" z3="-0.179224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.210605" y3="-0.835001" z3="-1.145832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.291434" y3="-0.974392" z3="1.117071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.791047" y3="1.474908" z3="0.316858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.05711" y3="1.000052" z3="0.256568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.322689" y3="0.675874" z3="0.178145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.139157" y3="-0.721921" z3="0.006438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.68024" y3="0.3522" z3="0.078862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.636915" y3="1.230634" z3="0.211313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.501805" y3="-1.03531" z3="-0.085662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.25661" y3="-1.591682" z3="-0.12538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.719207" y3="2.937924" z3="0.458195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.206367" y3="-1.273615" z3="-0.042813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.273679" y3="-0.277992" z3="0.084538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.708961" y3="-0.600029" z3="-0.114299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.576168" y3="3.66445" z3="-0.879776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.739437" y3="-0.741368" z3="0.014377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.822017" y3="2.288915" z3="0.327368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.082484" y3="-2.65281" z3="-0.25229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.099759" y3="3.185467" z3="1.137764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.648676" y3="3.225279" z3="0.950348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.372303" y3="-0.777453" z3="0.736942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.270022" y3="-0.554266" z3="-1.05284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.347532" y3="3.387975" z3="-1.395808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.562171" y3="4.745564" z3="-0.712328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.420558" y3="3.427729" z3="-1.533275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0102,.645,.081;-3.7273,-1.6427,-.1877;1.443,-2.4904,-.1792;4.2106,-.835,-1.1458;4.2914,-.9744,1.1171;.791,1.4749,.3169;2.0571,1.0001,.2566;-.3227,.6759,.1781;-.1392,-.7219,.0064;-2.6802,.3522,.0789;-1.6369,1.2306,.2113;-2.5018,-1.0353,-.0857;-1.2566,-1.5917,-.1254;.7192,2.9379,.4582;1.2064,-1.2736,-.0428;2.2737,-.278,.0845;-4.709,-.6,-.1143;.5762,3.6644,-.8798;3.7394,-.7414,.0144;-1.822,2.2889,.3274;-1.0825,-2.6528,-.2523;-.0998,3.1855,1.1378;1.6487,3.2253,.9503;-5.3723,-.7775,.7369;-5.27,-.5543,-1.0528;-.3475,3.388,-1.3958;.5622,4.7456,-.7123;1.4206,3.4277,-1.5333;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320686 0.000000 6.295634 5.239350 0.000000 8.442539 8.036241 3.366636 0.000000 8.521293 8.151651 3.477381 2.268632 0.000000 4.878125 5.512682 4.049017 4.378187 4.346507 0.000000 6.080195 6.375039 3.570725 3.157799 3.103402 1.353528 0.000000 3.688888 4.135350 3.642860 4.958469 4.989498 1.377717 2.403057 0.000000 4.105931 3.709506 2.380141 4.501216 4.574646 2.405763 2.802025 1.420211 0.000000 1.361774 2.268706 5.014763 7.098807 7.172305 3.656084 4.784744 2.381736 2.759725 0.000000 2.447921 3.575613 4.846050 6.348400 6.389668 2.442501 3.701491 1.426902 2.469357 1.370298 0.000000 2.264127 1.371574 4.205636 6.798568 6.899157 4.160059 5.004351 2.783217 2.385121 1.408578 2.443509 0.000000 3.553488 2.472024 2.845767 5.612872 5.718875 3.713819 4.224182 2.471063 1.422168 2.418081 2.867659 1.364418 0.000000 5.269432 6.416450 5.513303 5.384954 5.338646 1.471581 2.363468 2.506161 3.786203 4.287902 2.920120 5.143665 4.976118 0.000000 5.559544 4.949596 1.247031 3.230244 3.309457 2.802897 2.446008 2.487437 1.455070 4.214711 3.797380 3.716068 2.484802 4.269121 0.000000 6.351267 6.160238 2.377859 2.361304 2.371167 2.307559 1.307629 2.767625 2.454577 4.993844 4.193419 4.838155 3.772637 3.591394 1.465141 0.000000 1.440996 1.433927 6.436158 8.982089 9.091949 5.894179 6.962580 4.577427 4.573023 2.249392 3.590936 2.249851 3.591967 6.504604 5.953985 6.992889 0.000000 5.574473 6.867667 6.254912 5.790076 6.269725 2.504436 3.253226 3.295257 4.531811 4.742802 3.465785 5.673824 5.617394 1.529204 5.047984 4.399351 6.834056 0.000000 7.872912 7.523677 2.893118 1.255728 1.254964 3.700862 2.433398 4.305376 3.878651 6.512472 5.729986 6.248961 5.069818 4.780790 2.589015 1.538859 8.450560 5.497000 0.000000 2.747956 4.399205 5.810203 6.951381 6.974746 2.736937 4.088252 2.207295 3.464122 2.132877 1.080597 3.418066 3.947620 2.626052 4.690390 4.839700 4.107982 3.016717 6.341163 0.000000 4.422415 2.831904 2.531750 5.667419 5.794068 4.568599 4.843489 3.441322 2.164518 3.419440 3.950121 2.158365 1.082782 5.916686 2.680466 4.125171 4.169447 6.561450 5.193808 5.030264 0.000000 4.781446 6.182809 6.027407 6.321251 6.048755 2.096052 3.194468 2.696038 4.068062 3.975872 2.653777 5.008149 5.074938 1.092611 4.794073 4.328745 6.094456 2.181002 5.605484 2.103978 6.081404 0.000000 6.279834 7.341226 5.829824 5.238638 4.964796 2.049545 2.366386 3.313916 4.434828 5.268167 3.914063 6.037585 5.727215 1.090275 4.628396 3.662398 7.495732 2.166218 4.580569 3.648368 6.592230 1.758901 0.000000 2.075815 2.075931 7.086727 9.766283 9.673215 6.575446 7.654179 5.284223 5.284178 2.992723 4.273385 2.997153 4.283164 7.140604 6.643274 7.690002 1.093670 7.597933 9.140416 4.709022 4.785195 6.607958 8.084649 0.000000 2.076277 2.076810 7.041042 9.485239 9.813586 6.536833 7.603770 5.244491 5.241751 2.968064 4.240687 2.971509 4.247810 7.095738 6.594031 7.633963 1.094414 7.211481 9.074377 4.677328 4.751868 6.746553 8.134255 1.806542 0.000000 4.808309 6.179827 6.264260 6.218732 6.845788 2.808810 3.770255 3.135831 4.347523 4.102695 2.983197 5.091447 5.218946 2.185819 5.096628 4.743572 6.047190 1.093594 5.978579 2.520194 6.191839 2.553701 3.084763 6.866421 6.315838 0.000000 6.192774 7.712646 7.308813 6.681445 7.069087 3.436393 4.147584 4.258907 5.558945 5.517323 4.247802 6.572607 6.619151 2.159246 6.090464 5.366597 7.531125 1.094095 6.381970 3.577771 7.592921 2.508962 2.501250 8.235416 7.887879 1.771370 0.000000 6.312075 7.349869 6.071063 5.109339 5.885994 2.762750 3.082588 3.679751 4.692869 5.373491 4.149573 6.115491 5.860366 2.167430 4.936596 4.132493 7.470430 1.093660 5.015356 3.908092 6.699185 3.082938 2.502281 8.305444 7.800703 1.773871 1.774112 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6858225 0.2489660 0.1918877</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.009956" y3="0.644562" z3="0.087607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.727426" y3="-1.643147" z3="-0.179939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.44305" y3="-2.490672" z3="-0.178798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.210393" y3="-0.834428" z3="-1.148216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.291946" y3="-0.975632" z3="1.114522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.791538" y3="1.474798" z3="0.316427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.05753" y3="0.999966" z3="0.254912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.322321" y3="0.675675" z3="0.179499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.138953" y3="-0.722168" z3="0.007976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.679953" y3="0.352031" z3="0.082732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.63649" y3="1.230489" z3="0.213902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.5017" y3="-1.035544" z3="-0.081534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.256551" y3="-1.59196" z3="-0.122375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.719722" y3="2.937836" z3="0.45775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.206538" y3="-1.273878" z3="-0.042417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.273932" y3="-0.27819" z3="0.08337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.708343" y3="-0.599072" z3="-0.117578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.574007" y3="3.664352" z3="-0.879968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.739611" y3="-0.741643" z3="0.012218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.821441" y3="2.288797" z3="0.329961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.082619" y3="-2.653179" z3="-0.248754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.097938" y3="3.185269" z3="1.138931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.650138" y3="3.225343" z3="0.947991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.382177" y3="-0.776416" z3="0.72517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.257858" y3="-0.551348" z3="-1.063014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.350392" y3="3.387562" z3="-1.394563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.559737" y3="4.745446" z3="-0.712343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.417445" y3="3.428191" z3="-1.5349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.01,.6446,.0876;-3.7274,-1.6431,-.1799;1.443,-2.4907,-.1788;4.2104,-.8344,-1.1482;4.2919,-.9756,1.1145;.7915,1.4748,.3164;2.0575,1,.2549;-.3223,.6757,.1795;-.139,-.7222,.008;-2.68,.352,.0827;-1.6365,1.2305,.2139;-2.5017,-1.0355,-.0815;-1.2566,-1.592,-.1224;.7197,2.9378,.4577;1.2065,-1.2739,-.0424;2.2739,-.2782,.0834;-4.7083,-.5991,-.1176;.574,3.6644,-.88;3.7396,-.7416,.0122;-1.8214,2.2888,.33;-1.0826,-2.6532,-.2488;-.0979,3.1853,1.1389;1.6501,3.2253,.948;-5.3822,-.7764,.7252;-5.2579,-.5513,-1.063;-.3504,3.3876,-1.3946;.5597,4.7454,-.7123;1.4174,3.4282,-1.5349;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320565 0.000000 6.295709 5.239477 0.000000 8.443271 8.037447 3.367656 0.000000 8.520632 8.150554 3.476238 2.268605 0.000000 4.878115 5.512622 4.049033 4.377930 4.346771 0.000000 6.080189 6.375018 3.570748 3.157307 3.103954 1.353509 0.000000 3.688911 4.135320 3.642892 4.958703 4.989243 1.377690 2.403028 0.000000 4.105967 3.709536 2.380173 4.501799 4.574008 2.405746 2.802009 1.420214 0.000000 1.361803 2.268685 5.014829 7.099281 7.171795 3.656018 4.784685 2.381709 2.759741 0.000000 2.447980 3.575599 4.846114 6.348645 6.389401 2.442441 3.701433 1.426900 2.469391 1.370295 0.000000 2.264113 1.371594 4.205699 6.799298 6.898388 4.160001 5.004306 2.783182 2.385119 1.408589 2.443518 0.000000 3.553500 2.472075 2.845824 5.613706 5.718007 3.713788 4.224164 2.471049 1.422166 2.418107 2.867692 1.364427 0.000000 5.269342 6.416321 5.513357 5.384598 5.339229 1.471601 2.363518 2.506123 3.786192 4.287752 2.919971 5.143553 4.976068 0.000000 5.559599 4.949674 1.247047 3.230953 3.308655 2.802894 2.446008 2.487451 1.455084 4.214742 3.797416 3.716095 2.484830 4.269156 0.000000 6.351279 6.160254 2.377851 2.361374 2.371093 2.307547 1.307646 2.767603 2.454549 4.993811 4.193394 4.838123 3.772616 3.591456 1.465109 0.000000 1.440996 1.433939 6.435956 8.981173 9.092034 5.893894 6.962235 4.577163 4.572772 2.249241 3.590746 2.249685 3.591757 6.504199 5.953724 6.992532 0.000000 5.573872 6.867453 6.255494 5.790880 6.271404 2.504561 3.253882 3.295158 4.531922 4.741996 3.465045 5.673314 5.617269 1.529231 5.048535 4.400159 6.830904 0.000000 7.872931 7.523714 2.893057 1.255728 1.254950 3.700849 2.433412 4.305353 3.878614 6.512441 5.729960 6.248929 5.069792 4.780878 2.588960 1.538852 8.450153 5.498167 0.000000 2.748062 4.399200 5.810255 6.951443 6.974635 2.736866 4.088170 2.207298 3.464152 2.132892 1.080598 3.418088 3.947655 2.625850 4.690413 4.839660 4.107832 3.015668 6.341121 0.000000 4.422391 2.831943 2.531859 5.668586 5.792982 4.568599 4.843520 3.441326 2.164538 3.419451 3.950153 2.158354 1.082779 5.916674 2.680539 4.125205 4.169225 6.561558 5.193840 5.030298 0.000000 4.781669 6.182734 6.027219 6.320659 6.048535 2.096043 3.194227 2.696094 4.068022 3.976128 2.654051 5.008281 5.074958 1.092611 4.793875 4.328456 6.095563 2.181051 5.605079 2.104414 6.081344 0.000000 6.279917 7.341159 5.829698 5.237436 4.965388 2.049506 2.366143 3.313908 4.434785 5.268233 3.914109 6.037619 5.727210 1.090262 4.628248 3.662163 7.496123 2.166153 4.580235 3.648416 6.592207 1.758930 0.000000 2.075730 2.075728 7.095037 9.773963 9.684004 6.584056 7.663284 5.292303 5.292326 2.998022 4.280098 3.002511 4.290015 7.148451 6.651904 7.699100 1.093493 7.600857 9.149673 4.714930 4.791343 6.617351 8.094268 0.000000 2.076388 2.077033 7.031712 9.472865 9.804103 6.527122 7.593313 5.235355 5.232532 2.962165 4.233174 2.965494 4.240062 7.086507 6.584230 7.623428 1.094574 7.198353 9.063485 4.670735 4.744821 6.740596 8.125758 1.806575 0.000000 4.807628 6.179621 6.264836 6.219860 6.847209 2.808943 3.770872 3.135729 4.347609 4.101672 2.982310 5.090780 5.218739 2.185969 5.097191 4.744376 6.042821 1.093588 5.979757 2.518979 6.191898 2.554066 3.084801 6.866648 6.301441 0.000000 6.191871 7.712156 7.309331 6.682236 7.070895 3.436457 4.148203 4.258691 5.558941 5.516324 4.246912 6.571923 6.618889 2.159205 6.090929 5.367359 7.527967 1.094105 6.383160 3.576525 7.592885 2.508766 2.501279 8.237946 7.875494 1.771329 0.000000 6.311720 7.350108 6.072282 5.110774 5.888620 2.763135 3.083734 3.679986 4.693434 5.372911 4.149063 6.115301 5.860666 2.167469 4.937757 4.133960 7.466788 1.093662 5.017324 3.907212 6.699818 3.082981 2.502008 8.307918 7.785826 1.773864 1.774098 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6857867 0.2489772 0.1918911</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.010111" y3="0.643873" z3="0.093307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.727627" y3="-1.643785" z3="-0.173855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.443097" y3="-2.490636" z3="-0.179251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.210932" y3="-0.833124" z3="-1.149467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.291211" y3="-0.977234" z3="1.113123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.791586" y3="1.474854" z3="0.315828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.057593" y3="1.0001" z3="0.253401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.322306" y3="0.675562" z3="0.180303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.138978" y3="-0.722281" z3="0.008741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.680018" y3="0.351686" z3="0.085939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.636515" y3="1.230246" z3="0.215996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.501771" y3="-1.035905" z3="-0.078381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.256619" y3="-1.592208" z3="-0.120434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.719813" y3="2.937885" z3="0.457221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.206514" y3="-1.273869" z3="-0.042768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.273942" y3="-0.278092" z3="0.08219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.707991" y3="-0.598779" z3="-0.119405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.573597" y3="3.664516" z3="-0.880365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.739499" y3="-0.741676" z3="0.0108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.821422" y3="2.288543" z3="0.332235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.08272" y3="-2.653456" z3="-0.246599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.097547" y3="3.185288" z3="1.13877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.650467" y3="3.225385" z3="0.947018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.389452" y3="-0.776247" z3="0.716989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.248918" y3="-0.549465" z3="-1.069837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.350814" y3="3.387575" z3="-1.394858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.55906" y3="4.745584" z3="-0.712561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.416969" y3="3.4287" z3="-1.535509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0101,.6439,.0933;-3.7276,-1.6438,-.1739;1.4431,-2.4906,-.1793;4.2109,-.8331,-1.1495;4.2912,-.9772,1.1131;.7916,1.4749,.3158;2.0576,1.0001,.2534;-.3223,.6756,.1803;-.139,-.7223,.0087;-2.68,.3517,.0859;-1.6365,1.2302,.216;-2.5018,-1.0359,-.0784;-1.2566,-1.5922,-.1204;.7198,2.9379,.4572;1.2065,-1.2739,-.0428;2.2739,-.2781,.0822;-4.708,-.5988,-.1194;.5736,3.6645,-.8804;3.7395,-.7417,.0108;-1.8214,2.2885,.3322;-1.0827,-2.6535,-.2466;-.0975,3.1853,1.1388;1.6505,3.2254,.947;-5.3895,-.7762,.717;-5.2489,-.5495,-1.0698;-.3508,3.3876,-1.3949;.5591,4.7456,-.7126;1.417,3.4287,-1.5355;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320464 0.000000 6.295786 5.239616 0.000000 8.444617 8.039261 3.368913 0.000000 8.519388 8.148765 3.474531 2.268596 0.000000 4.878149 5.512620 4.049034 4.377874 4.346929 0.000000 6.080260 6.375064 3.570718 3.156836 3.104517 1.353537 0.000000 3.688967 4.135336 3.642902 4.959301 4.988630 1.377676 2.403037 0.000000 4.105996 3.709570 2.380206 4.502827 4.572881 2.405754 2.802031 1.420214 0.000000 1.361828 2.268675 5.014898 7.100365 7.170716 3.656007 4.784708 2.381723 2.759755 0.000000 2.448028 3.575582 4.846153 6.349380 6.388721 2.442432 3.701459 1.426918 2.469400 1.370285 0.000000 2.264116 1.371625 4.205759 6.800642 6.896937 4.159989 5.004317 2.783182 2.385108 1.408610 2.443515 0.000000 3.553515 2.472124 2.845891 5.615089 5.716491 3.713803 4.224193 2.471065 1.422174 2.418135 2.867709 1.364422 0.000000 5.269450 6.416360 5.513354 5.384224 5.339781 1.471599 2.363516 2.506153 3.786221 4.287787 2.920017 5.143586 4.976114 0.000000 5.559625 4.949724 1.247044 3.231960 3.307482 2.802898 2.446014 2.487435 1.455078 4.214751 3.797416 3.716083 2.484833 4.269162 0.000000 6.351337 6.160318 2.377815 2.361560 2.370864 2.307550 1.307630 2.767596 2.454564 4.993832 4.193408 4.838130 3.772641 3.591445 1.465124 0.000000 1.440995 1.433916 6.435728 8.981266 9.091094 5.893617 6.961933 4.576898 4.572477 2.249050 3.590514 2.249481 3.591500 6.503963 5.953402 6.992201 0.000000 5.575186 6.868606 6.255677 5.790630 6.272201 2.504600 3.253734 3.295680 4.532357 4.742846 3.465872 5.674066 5.617858 1.529218 5.048743 4.400210 6.830074 0.000000 7.872929 7.523687 2.892826 1.255719 1.254987 3.700843 2.433402 4.305294 3.878526 6.512394 5.729931 6.248838 5.069696 4.780896 2.588844 1.538786 8.449702 5.498331 0.000000 2.748161 4.399199 5.810271 6.951944 6.974193 2.736817 4.088160 2.207292 3.464148 2.132900 1.080598 3.418104 3.947675 2.625859 4.690394 4.839643 4.107662 3.016589 6.341087 0.000000 4.422391 2.832007 2.531955 5.670232 5.791174 4.568620 4.843556 3.441342 2.164552 3.419477 3.950168 2.158351 1.082777 5.916721 2.680560 4.125244 4.168989 6.562151 5.193742 5.030317 0.000000 4.781207 6.182266 6.027178 6.320336 6.048839 2.096038 3.194300 2.695905 4.067896 3.975790 2.653700 5.008016 5.074791 1.092609 4.793818 4.328433 6.095765 2.181054 5.605023 2.103900 6.081180 0.000000 6.279743 7.340918 5.829612 5.236671 4.966199 2.049497 2.366168 3.313803 4.434698 5.268083 3.913978 6.037477 5.727111 1.090264 4.628181 3.662104 7.496097 2.166059 4.580189 3.648238 6.592102 1.758957 0.000000 2.075645 2.075545 7.101134 9.780300 9.690849 6.590418 7.669993 5.298277 5.298301 3.001915 4.285037 3.006449 4.295041 7.154395 6.658200 7.705760 1.093361 7.604595 9.156290 4.719302 4.795869 6.623890 8.101014 0.000000 2.076441 2.077173 7.024554 9.464437 9.796039 6.519634 7.585328 5.228293 5.225388 2.957557 4.227315 2.960815 4.234045 7.079496 6.576643 7.615395 1.094695 7.189939 9.055184 4.665601 4.739379 6.735202 8.119034 1.806634 0.000000 4.809677 6.181286 6.264916 6.219649 6.847622 2.808919 3.770572 3.136393 4.348089 4.102995 2.983613 5.091847 5.219471 2.186014 5.097301 4.744274 6.041754 1.093588 5.979736 2.520597 6.192596 2.554277 3.084771 6.869147 6.292642 0.000000 6.192801 7.712971 7.309502 6.681993 7.071968 3.436471 4.148172 4.259002 5.559234 5.516844 4.247395 6.572403 6.619283 2.159168 6.091111 5.367474 7.527009 1.094110 6.383452 3.577058 7.593310 2.508602 2.501275 8.241300 7.867516 1.771324 0.000000 6.313597 7.351943 6.072780 5.110617 5.889718 2.763344 3.083618 3.680878 4.694286 5.374235 4.150269 6.116571 5.861743 2.167464 4.938292 4.134207 7.465994 1.093664 5.017694 3.908401 6.700923 3.082981 2.501759 8.311600 7.776676 1.773846 1.774101 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6857239 0.2489835 0.1918907</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.010722" y3="0.643078" z3="0.095661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.727914" y3="-1.644556" z3="-0.171332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.443092" y3="-2.490165" z3="-0.179909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.211079" y3="-0.831779" z3="-1.150357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.290141" y3="-0.977721" z3="1.112194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.791018" y3="1.475119" z3="0.315687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.057146" y3="1.000579" z3="0.252519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.322797" y3="0.67561" z3="0.180627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.139326" y3="-0.722208" z3="0.00898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.680553" y3="0.351224" z3="0.087308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.637168" y3="1.229979" z3="0.216804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.502079" y3="-1.036363" z3="-0.077023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.256855" y3="-1.59239" z3="-0.119652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.719366" y3="2.938106" z3="0.457154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.206213" y3="-1.273477" z3="-0.043493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.273601" y3="-0.277516" z3="0.08121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.708164" y3="-0.599415" z3="-0.119379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.57589" y3="3.664747" z3="-0.880653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.739009" y3="-0.74116" z3="0.009685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.822221" y3="2.288266" z3="0.33288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.082735" y3="-2.653591" z3="-0.24595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.099295" y3="3.18566" z3="1.137051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.649073" y3="3.225442" z3="0.948904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.391953" y3="-0.776992" z3="0.715039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.24637" y3="-0.549666" z3="-1.071382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.347346" y3="3.387312" z3="-1.397015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.560636" y3="4.745813" z3="-0.712989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.420703" y3="3.429105" z3="-1.534001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0107,.6431,.0957;-3.7279,-1.6446,-.1713;1.4431,-2.4902,-.1799;4.2111,-.8318,-1.1504;4.2901,-.9777,1.1122;.791,1.4751,.3157;2.0571,1.0006,.2525;-.3228,.6756,.1806;-.1393,-.7222,.009;-2.6806,.3512,.0873;-1.6372,1.23,.2168;-2.5021,-1.0364,-.077;-1.2569,-1.5924,-.1197;.7194,2.9381,.4572;1.2062,-1.2735,-.0435;2.2736,-.2775,.0812;-4.7082,-.5994,-.1194;.5759,3.6647,-.8807;3.739,-.7412,.0097;-1.8222,2.2883,.3329;-1.0827,-2.6536,-.246;-.0993,3.1857,1.1371;1.6491,3.2254,.9489;-5.392,-.777,.715;-5.2464,-.5497,-1.0714;-.3473,3.3873,-1.397;.5606,4.7458,-.713;1.4207,3.4291,-1.534;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320459 0.000000 6.295810 5.239697 0.000000 8.445458 8.040317 3.369535 0.000000 8.518488 8.147472 3.473141 2.268631 0.000000 4.878258 5.512740 4.048986 4.378114 4.346804 0.000000 6.080413 6.375210 3.570623 3.156742 3.104670 1.353610 0.000000 3.689047 4.135441 3.642867 4.959815 4.988037 1.377693 2.403102 0.000000 4.105998 3.709609 2.380209 4.503564 4.571930 2.405797 2.802106 1.420219 0.000000 1.361836 2.268699 5.014911 7.101119 7.169871 3.656104 4.784845 2.381795 2.759750 0.000000 2.448037 3.575586 4.846117 6.349957 6.388165 2.442531 3.701602 1.426956 2.469363 1.370267 0.000000 2.264143 1.371664 4.205770 6.801499 6.895790 4.160078 5.004424 2.783255 2.385097 1.408636 2.443504 0.000000 3.553513 2.472150 2.845934 5.615975 5.715280 3.713882 4.224287 2.471125 1.422193 2.418136 2.867683 1.364392 0.000000 5.269873 6.416704 5.513235 5.384067 5.339776 1.471557 2.363375 2.506284 3.786307 4.288146 2.920398 5.143876 4.976299 0.000000 5.559582 4.949712 1.247016 3.232563 3.306614 2.802888 2.446026 2.487377 1.455035 4.214701 3.797349 3.716016 2.484796 4.269087 0.000000 6.351411 6.160419 2.377760 2.361732 2.370579 2.307545 1.307566 2.767601 2.454626 4.993895 4.193452 4.838182 3.772713 3.591269 1.465198 0.000000 1.440991 1.433844 6.435568 8.981636 9.090070 5.893553 6.961875 4.576805 4.572289 2.248920 3.590365 2.249339 3.591313 6.504194 5.953148 6.992060 0.000000 5.578591 6.871285 6.255079 5.788444 6.270535 2.504392 3.252075 3.296800 4.533030 4.745609 3.468448 5.676279 5.619214 1.529157 5.048188 4.398732 6.832557 0.000000 7.872854 7.523552 2.892438 1.255690 1.255083 3.700836 2.433370 4.305198 3.878382 6.512304 5.729884 6.248668 5.069515 4.780740 2.588677 1.538669 8.449348 5.496366 0.000000 2.748173 4.399203 5.810217 6.952364 6.973877 2.736881 4.088286 2.207286 3.464102 2.132879 1.080597 3.418097 3.947647 2.626290 4.690318 4.839663 4.107543 3.019651 6.341069 0.000000 4.422424 2.832083 2.531969 5.671103 5.789723 4.568658 4.843581 3.441374 2.164543 3.419502 3.950146 2.158356 1.082782 5.916841 2.680482 4.125258 4.168860 6.563176 5.193453 5.030292 0.000000 4.780008 6.181401 6.027299 6.320710 6.049918 2.096007 3.194874 2.695376 4.067626 3.974780 2.652658 5.007277 5.074349 1.092589 4.793949 4.328861 6.094841 2.180947 5.605663 2.102493 6.080847 0.000000 6.279324 7.340558 5.829649 5.237539 4.966737 2.049598 2.366747 3.313633 4.434611 5.267745 3.913723 6.037183 5.726931 1.090291 4.628310 3.662465 7.495680 2.166100 4.580819 3.647967 6.591926 1.758913 0.000000 2.075579 2.075415 7.103079 9.782685 9.692315 6.592466 7.672207 5.300188 5.300151 3.003100 4.286558 3.007658 4.296582 7.156583 6.660155 7.707914 1.093323 7.608576 9.158236 4.720683 4.797341 6.625174 8.102482 0.000000 2.076404 2.077157 7.022048 9.461984 9.792664 6.517190 7.582698 5.225936 5.222915 2.955940 4.225269 2.959181 4.231937 7.077499 6.573909 7.612654 1.094737 7.190018 9.052205 4.663755 4.737478 6.732178 8.116658 1.806702 0.000000 4.814481 6.184677 6.263525 6.216173 6.845139 2.808150 3.768162 3.137337 4.348363 4.106690 2.986995 5.094522 5.220757 2.185774 5.095932 4.741886 6.045087 1.093602 5.976738 2.525013 6.193405 2.554151 3.084677 6.873882 6.293351 0.000000 6.195455 7.715041 7.309054 6.680311 7.071021 3.436377 4.147110 4.259759 5.559716 5.518894 4.249229 6.574058 6.620283 2.159220 6.090718 5.366455 7.528883 1.094097 6.382099 3.579299 7.594075 2.508432 2.501621 8.244632 7.867138 1.771397 0.000000 6.318078 7.355756 6.072217 5.107691 5.886946 2.763315 3.081307 3.682590 4.695517 5.377945 4.153558 6.119755 5.863882 2.167407 4.937803 4.132237 7.469480 1.093663 5.014840 3.911944 6.702646 3.082885 2.501689 8.316352 7.777820 1.773840 1.774119 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6856822 0.2489822 0.1918881</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.011049" y3="0.642464" z3="0.098771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.728121" y3="-1.645086" z3="-0.167832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.443077" y3="-2.48983" z3="-0.180756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.210783" y3="-0.831219" z3="-1.151597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.289973" y3="-0.977591" z3="1.110954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.790767" y3="1.475267" z3="0.315823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.056948" y3="1.000859" z3="0.251949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.323035" y3="0.675629" z3="0.181251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.139507" y3="-0.722179" z3="0.009496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.680821" y3="0.350914" z3="0.089124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.637491" y3="1.229805" z3="0.218017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.502248" y3="-1.036672" z3="-0.075202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.256997" y3="-1.592533" z3="-0.118463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.719186" y3="2.938247" z3="0.457118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.206056" y3="-1.273223" z3="-0.044035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.273437" y3="-0.277164" z3="0.080421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.708093" y3="-0.599559" z3="-0.120195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.576851" y3="3.664621" z3="-0.880916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.73878" y3="-0.740808" z3="0.008466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.822622" y3="2.288084" z3="0.334047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.082763" y3="-2.653712" z3="-0.244824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.100048" y3="3.185977" z3="1.136246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.64845" y3="3.225592" z3="0.949739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.395938" y3="-0.777171" z3="0.710795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.24171" y3="-0.54905" z3="-1.074821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.345955" y3="3.386837" z3="-1.397876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.561364" y3="4.745728" z3="-0.713616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.422196" y3="3.428811" z3="-1.533511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.011,.6425,.0988;-3.7281,-1.6451,-.1678;1.4431,-2.4898,-.1808;4.2108,-.8312,-1.1516;4.29,-.9776,1.111;.7908,1.4753,.3158;2.0569,1.0009,.2519;-.323,.6756,.1813;-.1395,-.7222,.0095;-2.6808,.3509,.0891;-1.6375,1.2298,.218;-2.5022,-1.0367,-.0752;-1.257,-1.5925,-.1185;.7192,2.9382,.4571;1.2061,-1.2732,-.044;2.2734,-.2772,.0804;-4.7081,-.5996,-.1202;.5769,3.6646,-.8809;3.7388,-.7408,.0085;-1.8226,2.2881,.334;-1.0828,-2.6537,-.2448;-.1,3.186,1.1362;1.6484,3.2256,.9497;-5.3959,-.7772,.7108;-5.2417,-.5491,-1.0748;-.346,3.3868,-1.3979;.5614,4.7457,-.7136;1.4222,3.4288,-1.5335;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320346 0.000000 6.295784 5.239757 0.000000 8.445927 8.040919 3.369528 0.000000 8.517985 8.146821 3.472780 2.268663 0.000000 4.878331 5.512792 4.048962 4.378323 4.346630 0.000000 6.080502 6.375286 3.570571 3.156810 3.104602 1.353647 0.000000 3.689086 4.135479 3.642846 4.960098 4.987718 1.377710 2.403142 0.000000 4.105978 3.709630 2.380201 4.503893 4.571514 2.405830 2.802153 1.420228 0.000000 1.361837 2.268673 5.014898 7.101481 7.169452 3.656157 4.784914 2.381824 2.759737 0.000000 2.448054 3.575557 4.846092 6.350273 6.387861 2.442592 3.701682 1.426975 2.469348 1.370256 0.000000 2.264121 1.371682 4.205758 6.801884 6.895269 4.160131 5.004481 2.783292 2.385084 1.408647 2.443502 0.000000 3.553477 2.472176 2.845949 5.616367 5.714761 3.713938 4.224348 2.471168 1.422207 2.418130 2.867679 1.364369 0.000000 5.270120 6.416856 5.513159 5.384058 5.339645 1.471529 2.363298 2.506346 3.786349 4.288329 2.920595 5.144024 4.976400 0.000000 5.559536 4.949719 1.246998 3.232715 3.306349 2.802884 2.446031 2.487347 1.455011 4.214661 3.797312 3.715972 2.484780 4.269037 0.000000 6.351442 6.160483 2.377731 2.361812 2.370446 2.307540 1.307528 2.767607 2.454663 4.993920 4.193477 4.838207 3.772760 3.591164 1.465239 0.000000 1.440984 1.433786 6.435347 8.981303 9.089766 5.893427 6.961725 4.576648 4.572071 2.248787 3.590203 2.249188 3.591109 6.504208 5.952881 6.991849 0.000000 5.580507 6.872719 6.254425 5.787167 6.269366 2.504239 3.251107 3.297282 4.533213 4.747006 3.469769 5.677340 5.619786 1.529122 5.047630 4.397754 6.833196 0.000000 7.872829 7.523524 2.892254 1.255670 1.255134 3.700843 2.433360 4.305169 3.878332 6.512268 5.729879 6.248597 5.069451 4.780656 2.588611 1.538626 8.449034 5.495143 0.000000 2.748206 4.399163 5.810187 6.952637 6.973668 2.736933 4.088368 2.207288 3.464086 2.132867 1.080598 3.418096 3.947643 2.626528 4.690282 4.839682 4.107403 3.021334 6.341086 0.000000 4.422408 2.832168 2.531962 5.671450 5.789111 4.568688 4.843599 3.441400 2.164539 3.419516 3.950145 2.158362 1.082786 5.916904 2.680440 4.125269 4.168705 6.563556 5.193326 5.030291 0.000000 4.779304 6.180834 6.027480 6.321025 6.050474 2.095990 3.195209 2.695105 4.067531 3.974222 2.652072 5.006889 5.074149 1.092579 4.794104 4.329151 6.094507 2.180879 5.606079 2.101665 6.080712 0.000000 6.279063 7.340299 5.829772 5.238213 4.966929 2.049660 2.367112 3.313554 4.434607 5.267544 3.913565 6.037027 5.726866 1.090308 4.628459 3.662734 7.495477 2.166187 4.581244 3.647785 6.591867 1.758863 0.000000 2.075537 2.075301 7.106348 9.785730 9.696245 6.595816 7.675770 5.303337 5.303292 3.005147 4.289138 3.009746 4.299222 7.159848 6.663495 7.711465 1.093261 7.611654 9.161749 4.722956 4.799801 6.628273 8.105714 0.000000 2.076427 2.077228 7.018003 9.457016 9.788476 6.513258 7.578453 5.222157 5.219023 2.953448 4.222103 2.956631 4.228643 7.073922 6.569676 7.608282 1.094811 7.186674 9.047623 4.660945 4.734485 6.728740 8.113019 1.806724 0.000000 4.817100 6.186461 6.262366 6.214218 6.843558 2.807668 3.766797 3.137645 4.348255 4.108478 2.988639 5.095733 5.221208 2.185581 5.094878 4.740409 6.045831 1.093611 5.974973 2.527323 6.193597 2.553936 3.084631 6.876611 6.289991 0.000000 6.197073 7.716221 7.308533 6.679253 7.070217 3.436318 4.146461 4.260124 5.559867 5.520013 4.250249 6.574910 6.620740 2.159286 6.090299 5.365737 7.529371 1.094085 6.381179 3.580643 7.594382 2.508441 2.501863 8.247473 7.863893 1.771447 0.000000 6.320461 7.357668 6.071301 5.105872 5.885042 2.763163 3.079891 3.683239 4.695796 5.379697 4.155137 6.121149 5.864668 2.167367 4.937041 4.130815 7.470320 1.093661 5.012980 3.913806 6.703180 3.082823 2.501803 8.319504 7.774408 1.773842 1.774128 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6856843 0.2489816 0.1918911</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.011101" y3="0.642718" z3="0.095871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.728055" y3="-1.644865" z3="-0.171129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.443054" y3="-2.489667" z3="-0.181119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.210528" y3="-0.831889" z3="-1.15079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.290228" y3="-0.976406" z3="1.111878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.790591" y3="1.475299" z3="0.316292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.056793" y3="1.000879" z3="0.25292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.32317" y3="0.675729" z3="0.180813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.139568" y3="-0.722054" z3="0.008925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.680915" y3="0.351029" z3="0.087447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.637637" y3="1.229902" z3="0.216946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.502275" y3="-1.036531" z3="-0.076972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.2570" y3="-1.592379" z3="-0.119707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.719006" y3="2.938285" z3="0.457433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.206013" y3="-1.273092" z3="-0.044205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.273357" y3="-0.277076" z3="0.081004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.708381" y3="-0.599902" z3="-0.118923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.57768" y3="3.664456" z3="-0.880816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.738777" y3="-0.74063" z3="0.009312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.822842" y3="2.288171" z3="0.33295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.082678" y3="-2.653512" z3="-0.246347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.100751" y3="3.18614" z3="1.135879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.647864" y3="3.225631" z3="0.950831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.391926" y3="-0.777546" z3="0.7157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.246905" y3="-0.550223" z3="-1.07076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.344951" y3="3.386774" z3="-1.398154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.562439" y3="4.745605" z3="-0.713813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.423294" y3="3.428193" z3="-1.532896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0111,.6427,.0959;-3.7281,-1.6449,-.1711;1.4431,-2.4897,-.1811;4.2105,-.8319,-1.1508;4.2902,-.9764,1.1119;.7906,1.4753,.3163;2.0568,1.0009,.2529;-.3232,.6757,.1808;-.1396,-.7221,.0089;-2.6809,.351,.0874;-1.6376,1.2299,.2169;-2.5023,-1.0365,-.077;-1.257,-1.5924,-.1197;.719,2.9383,.4574;1.206,-1.2731,-.0442;2.2734,-.2771,.081;-4.7084,-.5999,-.1189;.5777,3.6645,-.8808;3.7388,-.7406,.0093;-1.8228,2.2882,.333;-1.0827,-2.6535,-.2463;-.1008,3.1861,1.1359;1.6479,3.2256,.9508;-5.3919,-.7775,.7157;-5.2469,-.5502,-1.0708;-.345,3.3868,-1.3982;.5624,4.7456,-.7138;1.4233,3.4282,-1.5329;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320439 0.000000 6.295742 5.239672 0.000000 8.445343 8.040011 3.368591 0.000000 8.518562 8.147749 3.473932 2.268679 0.000000 4.878322 5.512819 4.048961 4.378518 4.346410 0.000000 6.080484 6.375284 3.570570 3.157216 3.104142 1.353647 0.000000 3.689057 4.135489 3.642839 4.959889 4.987973 1.377726 2.403153 0.000000 4.105962 3.709614 2.380182 4.503370 4.572122 2.405833 2.802148 1.420230 0.000000 1.361818 2.268691 5.014858 7.101022 7.169964 3.656188 4.784931 2.381829 2.759731 0.000000 2.448015 3.575575 4.846061 6.350017 6.388136 2.442617 3.701697 1.426968 2.469334 1.370262 0.000000 2.264135 1.371668 4.205719 6.801228 6.896019 4.160158 5.004495 2.783306 2.385091 1.408641 2.443503 0.000000 3.553478 2.472147 2.845907 5.615634 5.715590 3.713944 4.224342 2.471167 1.422205 2.418116 2.867663 1.364369 0.000000 5.270129 6.416907 5.513134 5.384359 5.339170 1.471520 2.363270 2.506353 3.786342 4.288385 2.920645 5.144064 4.976405 0.000000 5.559517 4.949682 1.246992 3.232075 3.307104 2.802889 2.446028 2.487355 1.455010 4.214654 3.797304 3.715970 2.484769 4.269017 0.000000 6.351429 6.160468 2.377745 2.361730 2.370556 2.307547 1.307525 2.767625 2.454671 4.993933 4.193487 4.838222 3.772762 3.591135 1.465247 0.000000 1.440986 1.433775 6.435467 8.981398 9.090193 5.893604 6.961922 4.576807 4.572233 2.248884 3.590329 2.249291 3.591245 6.504420 5.953052 6.992057 0.000000 5.580478 6.872547 6.253933 5.786846 6.268290 2.504158 3.250812 3.297131 4.532941 4.747081 3.469837 5.677286 5.619578 1.529120 5.047188 4.397283 6.834302 0.000000 7.872849 7.523549 2.892359 1.255673 1.255126 3.700862 2.433365 4.305217 3.878390 6.512317 5.729916 6.248659 5.069508 4.780611 2.588682 1.538661 8.449304 5.494510 0.000000 2.748126 4.399171 5.810170 6.952540 6.973796 2.736982 4.088410 2.207291 3.464081 2.132857 1.080598 3.418085 3.947625 2.626621 4.690288 4.839712 4.107492 3.021572 6.341134 0.000000 4.422433 2.832146 2.531881 5.670482 5.790128 4.568674 4.843565 3.441390 2.164521 3.419510 3.950130 2.158373 1.082788 5.916888 2.680396 4.125237 4.168846 6.563236 5.193352 5.030274 0.000000 4.779274 6.180956 6.027653 6.321435 6.050460 2.095994 3.195306 2.695141 4.067618 3.974206 2.652042 5.006923 5.074215 1.092576 4.794266 4.329320 6.094170 2.180852 5.606304 2.101581 6.080812 0.000000 6.279035 7.340370 5.829914 5.239039 4.966402 2.049687 2.367241 3.313593 4.434672 5.267551 3.913571 6.037057 5.726911 1.090315 4.628590 3.662895 7.495394 2.166285 4.581441 3.647795 6.591921 1.758822 0.000000 2.075576 2.075373 7.102999 9.782324 9.692297 6.592295 7.672052 5.300038 5.299988 3.002992 4.286407 3.007571 4.296448 7.156646 6.660016 7.707780 1.093337 7.610285 9.158061 4.720538 4.797333 6.624492 8.101812 0.000000 2.076378 2.077133 7.021998 9.461965 9.792980 6.517516 7.583011 5.226142 5.223039 2.956011 4.225381 2.959240 4.232013 7.077934 6.573926 7.612852 1.094746 7.192037 9.052364 4.663806 4.737539 6.731461 8.116757 1.806695 0.000000 4.816909 6.186144 6.261844 6.213750 6.842696 2.807582 3.766552 3.137415 4.347932 4.108465 2.988592 5.095605 5.220941 2.185486 5.094410 4.739962 6.047276 1.093615 5.974383 2.527412 6.193218 2.553667 3.084640 6.876183 6.295735 0.000000 6.197301 7.716278 7.308105 6.678918 7.069015 3.436287 4.146160 4.260111 5.559717 5.520295 4.250508 6.575039 6.620677 2.159337 6.089932 5.365286 7.530597 1.094077 6.380502 3.581098 7.594200 2.508608 2.501901 8.246403 7.869033 1.771469 0.000000 6.320159 7.357087 6.070318 5.105191 5.883421 2.762898 3.079337 3.682797 4.695136 5.379497 4.154965 6.120750 5.864063 2.167358 4.936142 4.129927 7.471434 1.093660 5.011881 3.913877 6.702406 3.082801 2.502071 8.318152 7.780291 1.773855 1.774131 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6857298 0.2489736 0.1918912</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.0111" y3="0.642562" z3="0.097501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.728099" y3="-1.644986" z3="-0.169317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.443051" y3="-2.489666" z3="-0.181269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.210477" y3="-0.831733" z3="-1.151294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.290288" y3="-0.976594" z3="1.111347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.790656" y3="1.475298" z3="0.316261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.056848" y3="1.000889" z3="0.252614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.32313" y3="0.675703" z3="0.181132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.139553" y3="-0.722083" z3="0.009227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.680892" y3="0.350968" z3="0.088387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.637595" y3="1.22986" z3="0.217596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.502274" y3="-1.036598" z3="-0.076027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.257006" y3="-1.592433" z3="-0.119066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.719089" y3="2.93829" z3="0.457341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.206023" y3="-1.273099" z3="-0.044256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.273383" y3="-0.277073" z3="0.080722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.708237" y3="-0.599735" z3="-0.119609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.577356" y3="3.664381" z3="-0.880908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.73879" y3="-0.740636" z3="0.008842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.822785" y3="2.288128" z3="0.333638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.082706" y3="-2.653577" z3="-0.245648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.100471" y3="3.186172" z3="1.136014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.648087" y3="3.225681" z3="0.950448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.394157" y3="-0.777387" z3="0.71301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.244078" y3="-0.549582" z3="-1.072978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.345418" y3="3.386646" z3="-1.397963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.562133" y3="4.745538" z3="-0.713958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.422788" y3="3.428106" z3="-1.533218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0111,.6426,.0975;-3.7281,-1.645,-.1693;1.4431,-2.4897,-.1813;4.2105,-.8317,-1.1513;4.2903,-.9766,1.1113;.7907,1.4753,.3163;2.0568,1.0009,.2526;-.3231,.6757,.1811;-.1396,-.7221,.0092;-2.6809,.351,.0884;-1.6376,1.2299,.2176;-2.5023,-1.0366,-.076;-1.257,-1.5924,-.1191;.7191,2.9383,.4573;1.206,-1.2731,-.0443;2.2734,-.2771,.0807;-4.7082,-.5997,-.1196;.5774,3.6644,-.8809;3.7388,-.7406,.0088;-1.8228,2.2881,.3336;-1.0827,-2.6536,-.2456;-.1005,3.1862,1.136;1.6481,3.2257,.9504;-5.3942,-.7774,.713;-5.2441,-.5496,-1.073;-.3454,3.3866,-1.398;.5621,4.7455,-.714;1.4228,3.4281,-1.5332;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320378 0.000000 6.295738 5.239696 0.000000 8.445553 8.040315 3.368730 0.000000 8.518367 8.147477 3.473759 2.268678 0.000000 4.878336 5.512813 4.048962 4.378503 4.346420 0.000000 6.080498 6.375288 3.570571 3.157148 3.104209 1.353646 0.000000 3.689067 4.135484 3.642841 4.959972 4.987886 1.377726 2.403154 0.000000 4.105962 3.709622 2.380183 4.503510 4.571973 2.405835 2.802151 1.420232 0.000000 1.361823 2.268675 5.014859 7.101166 7.169813 3.656185 4.784929 2.381826 2.759730 0.000000 2.448033 3.575563 4.846065 6.350117 6.388038 2.442617 3.701698 1.426969 2.469338 1.370261 0.000000 2.264121 1.371673 4.205718 6.801412 6.895821 4.160156 5.004493 2.783303 2.385087 1.408643 2.443505 0.000000 3.553468 2.472163 2.845909 5.615829 5.715386 3.713947 4.224345 2.471171 1.422206 2.418118 2.867670 1.364367 0.000000 5.270155 6.416900 5.513134 5.384289 5.339242 1.471520 2.363268 2.506354 3.786344 4.288383 2.920645 5.144064 4.976409 0.000000 5.559516 4.949697 1.246992 3.232195 3.306966 2.802890 2.446029 2.487356 1.455010 4.214652 3.797307 3.715967 2.484770 4.269017 0.000000 6.351435 6.160478 2.377742 2.361747 2.370532 2.307545 1.307525 2.767624 2.454670 4.993929 4.193487 4.838217 3.772762 3.591132 1.465246 0.000000 1.440986 1.433767 6.435369 8.981184 9.090144 5.893519 6.961819 4.576719 4.572137 2.248828 3.590260 2.249227 3.591162 6.504334 5.952946 6.991942 0.000000 5.580555 6.872603 6.253896 5.786858 6.268460 2.504155 3.250840 3.297119 4.532920 4.747042 3.469814 5.677249 5.619553 1.529119 5.047169 4.397306 6.833722 0.000000 7.872857 7.523564 2.892346 1.255669 1.255127 3.700860 2.433365 4.305217 3.878387 6.512314 5.729917 6.248654 5.069506 4.780611 2.588676 1.538660 8.449178 5.494588 0.000000 2.748157 4.399156 5.810174 6.952612 6.973730 2.736982 4.088411 2.207292 3.464085 2.132858 1.080598 3.418089 3.947632 2.626621 4.690290 4.839712 4.107435 3.021568 6.341137 0.000000 4.422417 2.832170 2.531888 5.670723 5.789885 4.568680 4.843572 3.441395 2.164525 3.419513 3.950137 2.158371 1.082788 5.916894 2.680402 4.125242 4.168768 6.563227 5.193354 5.030282 0.000000 4.779275 6.180911 6.027672 6.321362 6.050454 2.095994 3.195291 2.695149 4.067632 3.974226 2.652055 5.006943 5.074235 1.092576 4.794274 4.329306 6.094357 2.180850 5.606270 2.101584 6.080825 0.000000 6.279046 7.340344 5.829924 5.238871 4.966511 2.049688 2.367225 3.313598 4.434681 5.267559 3.913576 6.037066 5.726923 1.090315 4.628593 3.662882 7.495445 2.166284 4.581411 3.647796 6.591930 1.758822 0.000000 2.075561 2.075326 7.104860 9.784047 9.694680 6.594233 7.674093 5.301856 5.301814 3.004188 4.287917 3.008780 4.297984 7.158449 6.661948 7.709816 1.093298 7.611100 9.160126 4.721864 4.798721 6.626601 8.103958 0.000000 2.076406 2.077186 7.019740 9.459088 9.790697 6.515223 7.580546 5.223968 5.220833 2.954603 4.223590 2.957800 4.230157 7.075767 6.571571 7.610355 1.094785 7.189121 9.049793 4.662232 4.735851 6.729947 8.114727 1.806702 0.000000 4.817015 6.186228 6.261789 6.213835 6.842826 2.807575 3.766579 3.137395 4.347898 4.108407 2.988558 5.095550 5.220900 2.185486 5.094380 4.739985 6.046455 1.093615 5.974471 2.527409 6.193198 2.553669 3.084640 6.876419 6.292565 0.000000 6.197365 7.716315 7.308074 6.678895 7.069206 3.436283 4.146183 4.260098 5.559698 5.520254 4.250481 6.575001 6.620652 2.159333 6.089917 5.365307 7.530073 1.094077 6.380572 3.581083 7.594189 2.508598 2.501901 8.247201 7.866338 1.771468 0.000000 6.320256 7.357182 6.070271 5.105223 5.883677 2.762901 3.079384 3.682791 4.695116 5.379458 4.154947 6.120710 5.864037 2.167357 4.936124 4.129971 7.470694 1.093660 5.012008 3.913879 6.702402 3.082799 2.502065 8.318801 7.776948 1.773856 1.774132 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6857286 0.2489755 0.1918930</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.011099" y3="0.642556" z3="0.097584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.728103" y3="-1.644991" z3="-0.169217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.443049" y3="-2.489668" z3="-0.181259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.210443" y3="-0.831759" z3="-1.151352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.290323" y3="-0.976559" z3="1.111291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.790659" y3="1.475296" z3="0.316271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.056851" y3="1.000889" z3="0.252601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.323127" y3="0.675701" z3="0.181156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.139553" y3="-0.722085" z3="0.009254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.68089" y3="0.350966" z3="0.088438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.637592" y3="1.229859" z3="0.217632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.502274" y3="-1.036601" z3="-0.075971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.257007" y3="-1.592436" z3="-0.119023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.719091" y3="2.938288" z3="0.457342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.206023" y3="-1.273101" z3="-0.044245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.273384" y3="-0.277074" z3="0.08071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.708228" y3="-0.599723" z3="-0.119657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.577341" y3="3.664372" z3="-0.880908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.738792" y3="-0.740634" z3="0.008797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.822779" y3="2.288128" z3="0.333668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.082708" y3="-2.653581" z3="-0.245598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.100464" y3="3.18617" z3="1.136023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.648092" y3="3.225684" z3="0.950441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.394285" y3="-0.777371" z3="0.712847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.243913" y3="-0.549545" z3="-1.073114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.345431" y3="3.386619" z3="-1.397957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.5621" y3="4.745531" z3="-0.713964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.422774" y3="3.428108" z3="-1.53322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0111,.6426,.0976;-3.7281,-1.645,-.1692;1.443,-2.4897,-.1813;4.2104,-.8318,-1.1514;4.2903,-.9766,1.1113;.7907,1.4753,.3163;2.0569,1.0009,.2526;-.3231,.6757,.1812;-.1396,-.7221,.0093;-2.6809,.351,.0884;-1.6376,1.2299,.2176;-2.5023,-1.0366,-.076;-1.257,-1.5924,-.119;.7191,2.9383,.4573;1.206,-1.2731,-.0442;2.2734,-.2771,.0807;-4.7082,-.5997,-.1197;.5773,3.6644,-.8809;3.7388,-.7406,.0088;-1.8228,2.2881,.3337;-1.0827,-2.6536,-.2456;-.1005,3.1862,1.136;1.6481,3.2257,.9504;-5.3943,-.7774,.7128;-5.2439,-.5495,-1.0731;-.3454,3.3866,-1.398;.5621,4.7455,-.714;1.4228,3.4281,-1.5332;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320375 0.000000 6.295737 5.239698 0.000000 8.445544 8.040302 3.368711 0.000000 8.518377 8.147493 3.473780 2.268679 0.000000 4.878336 5.512812 4.048961 4.378509 4.346412 0.000000 6.080498 6.375288 3.570570 3.157157 3.104198 1.353647 0.000000 3.689067 4.135484 3.642840 4.959967 4.987889 1.377726 2.403154 0.000000 4.105962 3.709622 2.380183 4.503499 4.571984 2.405834 2.802151 1.420231 0.000000 1.361824 2.268675 5.014859 7.101155 7.169823 3.656184 4.784929 2.381826 2.759729 0.000000 2.448034 3.575562 4.846064 6.350111 6.388042 2.442616 3.701697 1.426968 2.469338 1.370260 0.000000 2.264121 1.371674 4.205718 6.801395 6.895837 4.160155 5.004493 2.783302 2.385086 1.408644 2.443505 0.000000 3.553468 2.472164 2.845909 5.615812 5.715404 3.713947 4.224346 2.471171 1.422206 2.418118 2.867670 1.364367 0.000000 5.270153 6.416896 5.513133 5.384301 5.339230 1.471519 2.363269 2.506352 3.786342 4.288379 2.920641 5.144060 4.976407 0.000000 5.559516 4.949699 1.246992 3.232184 3.306978 2.802889 2.446028 2.487355 1.455010 4.214652 3.797306 3.715966 2.484771 4.269015 0.000000 6.351435 6.160479 2.377742 2.361748 2.370531 2.307545 1.307525 2.767624 2.454670 4.993929 4.193486 4.838216 3.772762 3.591133 1.465245 0.000000 1.440986 1.433766 6.435362 8.981143 9.090168 5.893513 6.961812 4.576713 4.572131 2.248825 3.590256 2.249223 3.591156 6.504325 5.952940 6.991935 0.000000 5.580556 6.872604 6.253892 5.786862 6.268440 2.504156 3.250837 3.297117 4.532917 4.747037 3.469809 5.677244 5.619550 1.529119 5.047166 4.397302 6.833685 0.000000 7.872859 7.523567 2.892348 1.255669 1.255126 3.700861 2.433365 4.305217 3.878388 6.512315 5.729917 6.248654 5.069508 4.780612 2.588677 1.538661 8.449171 5.494581 0.000000 2.748160 4.399156 5.810173 6.952608 6.973729 2.736980 4.088409 2.207292 3.464084 2.132859 1.080598 3.418090 3.947633 2.626615 4.690289 4.839711 4.107432 3.021559 6.341136 0.000000 4.422417 2.832173 2.531888 5.670704 5.789906 4.568679 4.843572 3.441395 2.164525 3.419513 3.950137 2.158371 1.082788 5.916892 2.680403 4.125242 4.168763 6.563225 5.193356 5.030282 0.000000 4.779267 6.180901 6.027670 6.321373 6.050449 2.095992 3.195293 2.695145 4.067628 3.974219 2.652048 5.006937 5.074230 1.092576 4.794272 4.329307 6.094359 2.180850 5.606274 2.101577 6.080821 0.000000 6.279041 7.340339 5.829926 5.238895 4.966498 2.049688 2.367230 3.313596 4.434681 5.267555 3.913572 6.037063 5.726922 1.090315 4.628595 3.662886 7.495442 2.166286 4.581419 3.647790 6.591930 1.758820 0.000000 2.075559 2.075322 7.104965 9.784120 9.694847 6.594340 7.674208 5.301958 5.301916 3.004254 4.288001 3.008847 4.298070 7.158545 6.662057 7.709931 1.093296 7.611140 9.160247 4.721940 4.798799 6.626710 8.104072 0.000000 2.076408 2.077189 7.019611 9.458891 9.790588 6.515092 7.580404 5.223844 5.220707 2.954524 4.223488 2.957719 4.230051 7.075640 6.571437 7.610210 1.094787 7.188952 9.049642 4.662143 4.735755 6.729853 8.114608 1.806703 0.000000 4.817017 6.186224 6.261770 6.213816 6.842796 2.807567 3.766565 3.137383 4.347883 4.108398 2.988549 5.095537 5.220885 2.185484 5.094363 4.739967 6.046402 1.093615 5.974449 2.527404 6.193184 2.553673 3.084640 6.876427 6.292379 0.000000 6.197351 7.716304 7.308073 6.678912 7.069194 3.436285 4.146187 4.260092 5.559693 5.520238 4.250467 6.574988 6.620644 2.159335 6.089917 5.365310 7.530027 1.094077 6.380576 3.581063 7.594183 2.508595 2.501910 8.247228 7.866168 1.771468 0.000000 6.320269 7.357198 6.070278 5.105231 5.883652 2.762908 3.079384 3.682798 4.695125 5.379464 4.154952 6.120719 5.864047 2.167357 4.936131 4.129973 7.470661 1.093659 5.012001 3.913879 6.702414 3.082799 2.502063 8.318844 7.776769 1.773856 1.774132 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6857294 0.2489756 0.1918931</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-4.011099" y3="0.642556" z3="0.097584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.728103" y3="-1.644991" z3="-0.169217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.443049" y3="-2.489668" z3="-0.181259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.210443" y3="-0.831759" z3="-1.151352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.290323" y3="-0.976559" z3="1.111291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.790659" y3="1.475296" z3="0.316271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.056851" y3="1.000889" z3="0.252601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-0.323127" y3="0.675701" z3="0.181156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.139553" y3="-0.722085" z3="0.009254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.68089" y3="0.350966" z3="0.088438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-1.637592" y3="1.229859" z3="0.217632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-2.502274" y3="-1.036601" z3="-0.075971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-1.257007" y3="-1.592436" z3="-0.119023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.719091" y3="2.938288" z3="0.457342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="1.206023" y3="-1.273101" z3="-0.044245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.273384" y3="-0.277074" z3="0.08071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-4.708228" y3="-0.599723" z3="-0.119657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.577341" y3="3.664372" z3="-0.880908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="3.738792" y3="-0.740634" z3="0.008797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="-1.822779" y3="2.288128" z3="0.333668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="-1.082708" y3="-2.653581" z3="-0.245598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="-0.100464" y3="3.18617" z3="1.136023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="1.648092" y3="3.225684" z3="0.950441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="-5.394285" y3="-0.777371" z3="0.712847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a25" x3="-5.243913" y3="-0.549545" z3="-1.073114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="-0.345431" y3="3.386619" z3="-1.397957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.5621" y3="4.745531" z3="-0.713964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="1.422774" y3="3.428108" z3="-1.53322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C12H9N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0111,.6426,.0976;-3.7281,-1.645,-.1692;1.443,-2.4897,-.1813;4.2104,-.8318,-1.1514;4.2903,-.9766,1.1113;.7907,1.4753,.3163;2.0569,1.0009,.2526;-.3231,.6757,.1812;-.1396,-.7221,.0093;-2.6809,.351,.0884;-1.6376,1.2299,.2176;-2.5023,-1.0366,-.076;-1.257,-1.5924,-.119;.7191,2.9383,.4573;1.206,-1.2731,-.0442;2.2734,-.2771,.0807;-4.7082,-.5997,-.1197;.5773,3.6644,-.8809;3.7388,-.7406,.0088;-1.8228,2.2881,.3337;-1.0827,-2.6536,-.2456;-.1005,3.1862,1.136;1.6481,3.2257,.9504;-5.3943,-.7774,.7128;-5.2439,-.5495,-1.0731;-.3454,3.3866,-1.398;.5621,4.7455,-.714;1.4228,3.4281,-1.5332;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320375 0.000000 6.295737 5.239698 0.000000 8.445544 8.040302 3.368711 0.000000 8.518377 8.147493 3.473780 2.268679 0.000000 4.878336 5.512812 4.048961 4.378509 4.346412 0.000000 6.080498 6.375288 3.570570 3.157157 3.104198 1.353647 0.000000 3.689067 4.135484 3.642840 4.959967 4.987889 1.377726 2.403154 0.000000 4.105962 3.709622 2.380183 4.503499 4.571984 2.405834 2.802151 1.420231 0.000000 1.361824 2.268675 5.014859 7.101155 7.169823 3.656184 4.784929 2.381826 2.759729 0.000000 2.448034 3.575562 4.846064 6.350111 6.388042 2.442616 3.701697 1.426968 2.469338 1.370260 0.000000 2.264121 1.371674 4.205718 6.801395 6.895837 4.160155 5.004493 2.783302 2.385086 1.408644 2.443505 0.000000 3.553468 2.472164 2.845909 5.615812 5.715404 3.713947 4.224346 2.471171 1.422206 2.418118 2.867670 1.364367 0.000000 5.270153 6.416896 5.513133 5.384301 5.339230 1.471519 2.363269 2.506352 3.786342 4.288379 2.920641 5.144060 4.976407 0.000000 5.559516 4.949699 1.246992 3.232184 3.306978 2.802889 2.446028 2.487355 1.455010 4.214652 3.797306 3.715966 2.484771 4.269015 0.000000 6.351435 6.160479 2.377742 2.361748 2.370531 2.307545 1.307525 2.767624 2.454670 4.993929 4.193486 4.838216 3.772762 3.591133 1.465245 0.000000 1.440986 1.433766 6.435362 8.981143 9.090168 5.893513 6.961812 4.576713 4.572131 2.248825 3.590256 2.249223 3.591156 6.504325 5.952940 6.991935 0.000000 5.580556 6.872604 6.253892 5.786862 6.268440 2.504156 3.250837 3.297117 4.532917 4.747037 3.469809 5.677244 5.619550 1.529119 5.047166 4.397302 6.833685 0.000000 7.872859 7.523567 2.892348 1.255669 1.255126 3.700861 2.433365 4.305217 3.878388 6.512315 5.729917 6.248654 5.069508 4.780612 2.588677 1.538661 8.449171 5.494581 0.000000 2.748160 4.399156 5.810173 6.952608 6.973729 2.736980 4.088409 2.207292 3.464084 2.132859 1.080598 3.418090 3.947633 2.626615 4.690289 4.839711 4.107432 3.021559 6.341136 0.000000 4.422417 2.832173 2.531888 5.670704 5.789906 4.568679 4.843572 3.441395 2.164525 3.419513 3.950137 2.158371 1.082788 5.916892 2.680403 4.125242 4.168763 6.563225 5.193356 5.030282 0.000000 4.779267 6.180901 6.027670 6.321373 6.050449 2.095992 3.195293 2.695145 4.067628 3.974219 2.652048 5.006937 5.074230 1.092576 4.794272 4.329307 6.094359 2.180850 5.606274 2.101577 6.080821 0.000000 6.279041 7.340339 5.829926 5.238895 4.966498 2.049688 2.367230 3.313596 4.434681 5.267555 3.913572 6.037063 5.726922 1.090315 4.628595 3.662886 7.495442 2.166286 4.581419 3.647790 6.591930 1.758820 0.000000 2.075559 2.075322 7.104965 9.784120 9.694847 6.594340 7.674208 5.301958 5.301916 3.004254 4.288001 3.008847 4.298070 7.158545 6.662057 7.709931 1.093296 7.611140 9.160247 4.721940 4.798799 6.626710 8.104072 0.000000 2.076408 2.077189 7.019611 9.458891 9.790588 6.515092 7.580404 5.223844 5.220707 2.954524 4.223488 2.957719 4.230051 7.075640 6.571437 7.610210 1.094787 7.188952 9.049642 4.662143 4.735755 6.729853 8.114608 1.806703 0.000000 4.817017 6.186224 6.261770 6.213816 6.842796 2.807567 3.766565 3.137383 4.347883 4.108398 2.988549 5.095537 5.220885 2.185484 5.094363 4.739967 6.046402 1.093615 5.974449 2.527404 6.193184 2.553673 3.084640 6.876427 6.292379 0.000000 6.197351 7.716304 7.308073 6.678912 7.069194 3.436285 4.146187 4.260092 5.559693 5.520238 4.250467 6.574988 6.620644 2.159335 6.089917 5.365310 7.530027 1.094077 6.380576 3.581063 7.594183 2.508595 2.501910 8.247228 7.866168 1.771468 0.000000 6.320269 7.357198 6.070278 5.105231 5.883652 2.762908 3.079384 3.682798 4.695125 5.379464 4.154952 6.120719 5.864047 2.167357 4.936131 4.129973 7.470661 1.093659 5.012001 3.913879 6.702414 3.082799 2.502063 8.318844 7.776769 1.773856 1.774132 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6857294 0.2489756 0.1918931</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013277794 -0.019251650 -0.002128815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000573927 0.021368963 0.002391583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002533494 -0.039463417 -0.003852340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016532258 -0.002793471 0.059262506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025408130 -0.013187368 0.052584173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013059982 -0.021851844 0.003136549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009740734 0.019342292 0.005348764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006694391 0.003538598 0.000140294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030182658 -0.000806752 0.000041948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021081538 0.038306065 0.005288633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010122083 0.016697902 0.001394727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025641728 -0.033776009 -0.003604527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011855935 -0.002262264 -0.000251790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001037693 -0.008896882 -0.009626780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013894109 0.024829129 0.001353934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033426422 -0.000258811 0.008699217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028911723 -0.005774790 -0.001110877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000401246 0.007611851 -0.009610740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008037006 0.003542592 -0.123430369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002991909 -0.006409722 -0.002011189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004018504 0.005559860 0.000767675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012669165 0.006715780 0.016820494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009892591 0.000630983 0.014751371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013252011 -0.000411505 -0.006523794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013395476 -0.001901771 0.005941982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000257160 0.002875410 -0.004576829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000315050 0.003563422 -0.005575439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000377803 0.002463409 -0.005620359</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.123430369</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020799306</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">5</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-948.444613776</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT37639.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-16T12:34:51.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O N N C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.533958 -0.539573 -0.570354 -0.715194 -0.574910 -0.415577 -0.352745 0.359396 0.023220 0.329104 -0.202669 0.319299 -0.169136 -0.046434 0.335143 0.181263 0.262359 -0.330807 0.447716 0.126969 0.121685 0.131791 0.139268 0.151906 0.151945 0.126690 0.119988 0.123615</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-14.41545 -14.36923 -10.30994 -10.26864 -10.25846 -10.25309 -10.25286 -10.24686 -10.22835 -10.20736 -10.20635 -10.20176 -10.20120 -10.18243 -1.13600 -1.04657 -1.03877 -1.00114 -0.98939 -0.90528 -0.87954 -0.85178 -0.78960 -0.76875 -0.74571 -0.70572 -0.66133 -0.65227 -0.64231 -0.59693 -0.58339 -0.54916 -0.53517 -0.52330 -0.50060 -0.48772 -0.46744 -0.46369 -0.45995 -0.44125 -0.43825 -0.42337 -0.40774 -0.40657 -0.39729 -0.39358 -0.38671 -0.38238 -0.38125 -0.37053 -0.36012 -0.35840 -0.35354 -0.35043 -0.32179 -0.30246 -0.26450 -0.24093 -0.23749 -0.21928 -0.21219 -0.20232 -0.19064</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="262">-0.05103 -0.00891 0.01130 0.07921 0.09196 0.09761 0.10262 0.11724 0.12432 0.13455 0.14078 0.15023 0.16097 0.16392 0.16845 0.17477 0.18713 0.19538 0.20408 0.22736 0.23583 0.25334 0.26536 0.28246 0.29896 0.30152 0.33281 0.36598 0.36728 0.37721 0.39044 0.42944 0.44221 0.45573 0.46719 0.48639 0.49296 0.50170 0.50588 0.51009 0.52617 0.53613 0.53971 0.55904 0.56267 0.56640 0.57988 0.58562 0.59431 0.60140 0.61582 0.62603 0.63426 0.63950 0.65041 0.66007 0.66439 0.67732 0.70409 0.70737 0.71537 0.73299 0.76064 0.76454 0.77610 0.77917 0.79465 0.79648 0.80638 0.80831 0.81419 0.82739 0.83978 0.85708 0.87148 0.87507 0.88197 0.88917 0.90431 0.91439 0.91960 0.93188 0.93930 0.95078 0.95928 0.96794 0.97523 0.99983 1.00818 1.01029 1.04024 1.04898 1.05996 1.06919 1.07292 1.10485 1.10892 1.11592 1.12872 1.14586 1.15923 1.20040 1.21203 1.22256 1.23294 1.24693 1.26554 1.28837 1.29950 1.30333 1.33271 1.35208 1.36134 1.40844 1.41411 1.41996 1.44548 1.44822 1.45057 1.48468 1.49557 1.49846 1.50773 1.52694 1.55079 1.57475 1.62351 1.64087 1.67186 1.70358 1.72534 1.73177 1.73846 1.75355 1.76323 1.76578 1.79579 1.81061 1.82025 1.82167 1.83295 1.85311 1.85629 1.86405 1.86685 1.87436 1.88050 1.88486 1.89644 1.90234 1.90821 1.90994 1.92218 1.93155 1.93972 1.94537 1.95003 1.97409 1.98645 1.99885 2.00674 2.02608 2.03674 2.04306 2.04874 2.05732 2.06598 2.07611 2.10199 2.11335 2.12289 2.15012 2.15779 2.17124 2.19139 2.22711 2.23516 2.26098 2.27734 2.28542 2.29567 2.30894 2.31910 2.32557 2.34075 2.36286 2.36946 2.37807 2.40215 2.43212 2.44634 2.48416 2.50249 2.50709 2.51387 2.54021 2.55032 2.57005 2.59413 2.61329 2.62261 2.64538 2.66067 2.67582 2.69669 2.70626 2.72692 2.73373 2.74189 2.74665 2.76830 2.78501 2.79228 2.79587 2.80873 2.83039 2.85486 2.87113 2.87487 2.88492 2.91215 2.92421 2.94847 2.95961 2.98309 3.01448 3.03341 3.06969 3.11550 3.18445 3.19861 3.20384 3.21141 3.24891 3.27730 3.31047 3.39197 3.41310 3.45088 3.45821 3.51400 3.54287 3.71378 3.89089 3.94062 3.96678 4.03609 4.13691 4.14457 4.20875 4.23241 4.29506 4.35469 4.37035 4.40066 4.45934 4.53552 4.57123 4.63520 4.67644 4.82218 4.98114</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O N N C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.544853 -0.553092 -0.605238 -0.641358 -0.641065 -0.400543 -0.353205 0.347879 0.017258 0.329449 -0.182229 0.327964 -0.170111 -0.053224 0.351591 0.156687 0.282962 -0.324067 0.462695 0.133758 0.118387 0.133809 0.139079 0.148529 0.146321 0.121840 0.124748 0.126030</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-24.6192 10.3002 0.4207</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">26.6904</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-180.7796 -114.7202 -115.0078</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">25.2887 1.1448 0.2059</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-43.9437 22.1157 21.8281 25.2887 1.1448 0.2059</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-495.1021 53.4010 2.7769 -27.6941 64.2158 -4.0788 -39.3498 0.5201 6.7187 0.8543</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5718.9430 -1799.5872 -280.8808 452.7794 -0.2164 57.9743 15.1983 -11.6138 8.2815 -1240.5619 -953.7535 -357.6089 2.1177 -7.2025 33.5826</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-948.4446138</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.278E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.198E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-32.6710705,16.4424496,16.228621,18.8015455,0.8511536,0.1530861</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H9N2O5)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-9.7026327 4.1492183 0.1463395</array>
               </module>
            </module>
            <molecule formalCharge="-1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="-4.01109915" y3="0.64255603" z3="0.09758418">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000114 0.000001821 0.000001364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001116 0.000000879 0.000004691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001049 -0.000000746 0.000004239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000882 -0.000003170 0.000000642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000197 0.000000421 0.000000169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000322 0.000000264 -0.000001801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000358 -0.000000052 -0.000001573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000023 0.000000293 -0.000000213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000506 0.000000198 0.000001933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000003 0.000000822 0.000001172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000350 0.000000792 -0.000000449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000128 0.000000919 0.000003487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000601 0.000000145 0.000003704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000931 0.000000622 -0.000004034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000384 -0.000000484 0.000002091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000490 -0.000000951 0.000000167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000609 0.000000653 0.000003479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000678 -0.000001749 -0.000005243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000085 -0.000001087 0.000001098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000653 0.000001049 -0.000002145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001101 -0.000000042 0.000005396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001277 0.000001821 -0.000004284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001248 0.000001008 -0.000005060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000048 0.000002861 0.000004005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000652 -0.000000033 0.000003663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000360 -0.000002045 -0.000004470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001047 -0.000001303 -0.000006833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000356 -0.000002906 -0.000005194</array>
                     </property>
                  </atom>
                  <atom elementType="O" id="a2" x3="-3.72810281" y3="-1.64499064" z3="-0.16921693"/>
                  <atom elementType="O" id="a3" x3="1.443049" y3="-2.48966759" z3="-0.18125931"/>
                  <atom elementType="O" id="a4" x3="4.21044343" y3="-0.83175862" z3="-1.15135246"/>
                  <atom elementType="O" id="a5" x3="4.29032261" y3="-0.97655932" z3="1.11129118"/>
                  <atom elementType="N" id="a6" x3="0.79065908" y3="1.47529625" z3="0.31627081"/>
                  <atom elementType="N" id="a7" x3="2.05685132" y3="1.00088888" z3="0.25260116"/>
                  <atom elementType="C" id="a8" x3="-0.32312746" y3="0.67570085" z3="0.1811558"/>
                  <atom elementType="C" id="a9" x3="-0.13955254" y3="-0.72208548" z3="0.00925419"/>
                  <atom elementType="C" id="a10" x3="-2.68089004" y3="0.35096637" z3="0.08843817"/>
                  <atom elementType="C" id="a11" x3="-1.63759209" y3="1.22985874" z3="0.21763229"/>
                  <atom elementType="C" id="a12" x3="-2.50227395" y3="-1.03660091" z3="-0.07597096"/>
                  <atom elementType="C" id="a13" x3="-1.25700697" y3="-1.59243626" z3="-0.11902306"/>
                  <atom elementType="C" id="a14" x3="0.71909065" y3="2.93828841" z3="0.45734246"/>
                  <atom elementType="C" id="a15" x3="1.20602327" y3="-1.27310084" z3="-0.04424505"/>
                  <atom elementType="C" id="a16" x3="2.27338395" y3="-0.27707373" z3="0.08070989"/>
                  <atom elementType="C" id="a17" x3="-4.7082278" y3="-0.59972342" z3="-0.11965662"/>
                  <atom elementType="C" id="a18" x3="0.57734084" y3="3.6643724" z3="-0.88090766"/>
                  <atom elementType="C" id="a19" x3="3.73879151" y3="-0.74063371" z3="0.00879659"/>
                  <atom elementType="H" id="a20" x3="-1.82277937" y3="2.28812765" z3="0.33366841"/>
                  <atom elementType="H" id="a21" x3="-1.08270813" y3="-2.65358119" z3="-0.24559815"/>
                  <atom elementType="H" id="a22" x3="-0.10046379" y3="3.18617023" z3="1.13602319"/>
                  <atom elementType="H" id="a23" x3="1.64809197" y3="3.2256843" z3="0.95044102"/>
                  <atom elementType="H" id="a24" x3="-5.39428504" y3="-0.77737137" z3="0.71284714"/>
                  <atom elementType="H" id="a25" x3="-5.24391277" y3="-0.5495445" z3="-1.07311442"/>
                  <atom elementType="H" id="a26" x3="-0.34543051" y3="3.38661928" z3="-1.3979571"/>
                  <atom elementType="H" id="a27" x3="0.56210043" y3="4.74553052" z3="-0.71396432"/>
                  <atom elementType="H" id="a28" x3="1.42277434" y3="3.42810767" z3="-1.53322043"/>
               </atomArray>
               <bondArray/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0111,.6426,.0976;-3.7281,-1.645,-.1692;1.443,-2.4897,-.1813;4.2104,-.8318,-1.1514;4.2903,-.9766,1.1113;.7907,1.4753,.3163;2.0569,1.0009,.2526;-.3231,.6757,.1812;-.1396,-.7221,.0093;-2.6809,.351,.0884;-1.6376,1.2299,.2176;-2.5023,-1.0366,-.076;-1.257,-1.5924,-.119;.7191,2.9383,.4573;1.206,-1.2731,-.0442;2.2734,-.2771,.0807;-4.7082,-.5997,-.1197;.5773,3.6644,-.8809;3.7388,-.7406,.0088;-1.8228,2.2881,.3337;-1.0827,-2.6536,-.2456;-.1005,3.1862,1.136;1.6481,3.2257,.9504;-5.3943,-.7774,.7128;-5.2439,-.5495,-1.0731;-.3454,3.3866,-1.398;.5621,4.7455,-.714;1.4228,3.4281,-1.5332;</scalar>
</formula>
</molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-MILES</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">GMALLOCI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">remark line goes here</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RB3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="-4.011099" y3="0.642556" z3="0.097584">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a2" x3="-3.728103" y3="-1.644991" z3="-0.169217">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a3" x3="1.443049" y3="-2.489668" z3="-0.181259">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a4" x3="4.210443" y3="-0.831759" z3="-1.151352">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O" id="a5" x3="4.290323" y3="-0.976559" z3="1.111291">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N" id="a6" x3="0.790659" y3="1.475296" z3="0.316271">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N" id="a7" x3="2.056851" y3="1.000889" z3="0.252601">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a8" x3="-0.323127" y3="0.675701" z3="0.181156">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a9" x3="-0.139553" y3="-0.722085" z3="0.009254">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a10" x3="-2.68089" y3="0.350966" z3="0.088438">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a11" x3="-1.637592" y3="1.229859" z3="0.217632">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a12" x3="-2.502274" y3="-1.036601" z3="-0.075971">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a13" x3="-1.257007" y3="-1.592436" z3="-0.119023">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a14" x3="0.719091" y3="2.938288" z3="0.457342">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a15" x3="1.206023" y3="-1.273101" z3="-0.044245">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a16" x3="2.273384" y3="-0.277074" z3="0.08071">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a17" x3="-4.708228" y3="-0.599723" z3="-0.119657">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a18" x3="0.577341" y3="3.664372" z3="-0.880908">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a19" x3="3.738792" y3="-0.740634" z3="0.008797">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a20" x3="-1.822779" y3="2.288128" z3="0.333668">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a21" x3="-1.082708" y3="-2.653581" z3="-0.245598">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a22" x3="-0.100464" y3="3.18617" z3="1.136023">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a23" x3="1.648092" y3="3.225684" z3="0.950441">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a24" x3="-5.394285" y3="-0.777371" z3="0.712847">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a25" x3="-5.243913" y3="-0.549545" z3="-1.073114">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a26" x3="-0.345431" y3="3.386619" z3="-1.397957">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a27" x3="0.5621" y3="4.745531" z3="-0.713964">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a28" x3="1.422774" y3="3.428108" z3="-1.53322">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C12H9N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0111,.6426,.0976;-3.7281,-1.645,-.1692;1.443,-2.4897,-.1813;4.2104,-.8318,-1.1514;4.2903,-.9766,1.1113;.7907,1.4753,.3163;2.0569,1.0009,.2526;-.3231,.6757,.1812;-.1396,-.7221,.0093;-2.6809,.351,.0884;-1.6376,1.2299,.2176;-2.5023,-1.0366,-.076;-1.257,-1.5924,-.119;.7191,2.9383,.4573;1.206,-1.2731,-.0442;2.2734,-.2771,.0807;-4.7082,-.5997,-.1197;.5773,3.6644,-.8809;3.7388,-.7406,.0088;-1.8228,2.2881,.3337;-1.0827,-2.6536,-.2456;-.1005,3.1862,1.136;1.6481,3.2257,.9504;-5.3943,-.7774,.7128;-5.2439,-.5495,-1.0731;-.3454,3.3866,-1.398;.5621,4.7455,-.714;1.4228,3.4281,-1.5332;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">remark line goes here</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 12 13 14 14 14 15 16 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">10 17 12 17 15 19 19 7 8 14 16 9 11 13 15 11 12 20 13 21 18 22 23 16 19 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3618 1.441 1.3717 1.4338 1.247 1.2557 1.2551 1.3536 1.3777 1.4715 1.3075 1.4202 1.427 1.4222 1.455 1.3703 1.4086 1.0806 1.3644 1.0828 1.5291 1.0926 1.0903 1.4652 1.5387 1.0933 1.0948 1.0936 1.0941 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">10 12 7 7 8 6 6 6 9 8 8 13 1 1 11 8 8 10 2 2 10 9 9 12 6 6 6 18 18 22 3 3 9 7 7 15 1 1 1 2 2 24 14 14 14 26 26 27 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">17 17 8 14 14 16 9 11 11 13 15 15 11 12 12 10 20 20 10 13 13 12 21 21 18 22 23 22 23 23 9 16 16 15 19 19 2 24 25 24 25 25 26 27 28 27 28 28 5 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">106.6755 106.5715 123.2423 113.4806 123.1679 120.2406 118.5925 121.1174 120.2895 120.7744 119.7821 119.4426 127.2823 109.6062 123.1114 116.7347 122.747 120.517 109.361 129.2586 121.3801 117.7084 118.9342 123.3574 113.1222 108.7595 105.3063 111.492 110.4644 107.3616 123.3179 122.2822 114.3996 123.709 117.2793 119.0117 107.6378 109.2 109.1779 109.6839 109.7429 111.3193 111.8017 109.693 110.3503 108.1416 108.3854 108.3765 129.2627 115.0103 115.7267</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">17 17 10 10 10 17 17 12 12 12 8 14 7 7 14 14 7 7 7 8 8 8 6 6 6 6 11 11 6 6 9 9 8 8 15 15 8 8 13 13 1 1 12 12 1 1 11 11 2 2 10 10 6 6 6 22 22 22 23 23 23 3 3 9 9 7 7 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">10 10 17 17 17 12 12 17 17 17 7 7 8 8 8 8 14 14 14 14 14 14 16 16 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">11 12 2 24 25 10 13 1 24 25 16 16 9 11 9 11 18 22 23 18 22 23 15 19 13 15 13 15 10 20 10 20 12 21 12 21 3 16 3 16 8 20 8 20 2 13 2 13 9 21 9 21 26 27 28 26 27 28 26 27 28 7 19 7 19 4 5 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">177.9291 -2.1925 3.701 122.7124 -115.3687 2.5077 -177.6949 -3.8091 -122.5105 114.8988 -1.3513 -177.6547 2.0909 -178.1786 178.0399 -2.2296 93.7724 -141.7734 -26.9586 -82.5342 41.9201 156.7349 -0.4268 179.5961 179.2593 -1.0868 -0.4735 179.1804 -179.3335 1.0827 0.3924 -179.1914 0.2396 -179.8006 -179.4155 0.5443 179.3597 -0.4671 -0.9818 179.1914 179.7629 -0.6434 -0.1004 179.4933 -0.1964 179.9874 179.6881 -0.1281 -179.7191 0.323 0.0569 -179.9009 61.8661 -178.1767 -58.8433 -61.0866 58.8706 178.2039 179.6227 -60.4201 58.9132 -178.5537 1.423 1.2751 -178.7482 -94.3309 85.8505 85.6909 -94.1277</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="78">0.00024 0.00152 0.00251 0.00444 0.00814 0.01171 0.01403 0.01567 0.01676 0.01722 0.01753 0.01922 0.01989 0.02260 0.02520 0.02636 0.02979 0.04316 0.04433 0.04517 0.04652 0.04874 0.08132 0.08277 0.09878 0.10088 0.10236 0.11160 0.11278 0.11724 0.11948 0.12475 0.13425 0.15177 0.16095 0.16171 0.17049 0.17840 0.19070 0.19166 0.19701 0.20560 0.21596 0.22145 0.22391 0.23128 0.23982 0.25927 0.27594 0.28317 0.28895 0.30332 0.30816 0.31193 0.32538 0.33104 0.33314 0.34021 0.34107 0.34253 0.34779 0.34982 0.35057 0.35236 0.37204 0.37447 0.38074 0.39791 0.40838 0.42594 0.43867 0.49445 0.50906 0.52762 0.56493 0.59407 0.72642 0.76528</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 69.11 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00000590 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="150">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="150">2.57347 2.72307 2.59209 2.70942 2.35647 2.37287 2.37184 2.55802 2.60353 2.78077 2.47086 2.68385 2.69658 2.68758 2.74957 2.58942 2.66195 2.04203 2.57828 2.04617 2.88962 2.06467 2.06040 2.76891 2.90765 2.06603 2.06885 2.06663 2.06751 2.06672 1.86184 1.86002 2.15098 1.98061 2.14969 2.09859 2.06983 2.11390 2.09945 2.10791 2.09059 2.08467 2.22149 1.91299 2.14870 2.03741 2.14234 2.10342 1.90871 2.25599 2.11848 2.05440 2.07579 2.15299 1.97435 1.89821 1.83794 1.94590 1.92797 1.87381 2.15230 2.13423 1.99665 2.15913 2.04691 2.07715 1.87863 1.90590 1.90551 1.91435 1.91538 1.94289 1.95131 1.91450 1.92598 1.88743 1.89168 1.89153 2.25606 2.00731 2.01981 3.10545 -0.03827 0.06460 2.14174 -2.01356 0.04377 -3.10136 -0.06648 -2.13821 2.00536 -0.02358 -3.10066 0.03649 -3.10981 3.10738 -0.03892 1.63664 -2.47441 -0.47051 -1.44049 0.73165 2.73555 -0.00745 3.13455 3.12867 -0.01897 -0.00826 3.12729 -3.12996 0.01890 0.00685 -3.12748 0.00418 -3.13811 -3.13139 0.00950 3.13042 -0.00815 -0.01713 3.12748 3.13745 -0.01123 -0.00175 3.13275 -0.00343 3.14137 3.13615 -0.00224 -3.13669 0.00564 0.00099 -3.13987 1.07977 -3.10976 -1.02701 -1.06616 1.02749 3.11025 3.13501 -1.05453 1.02823 -3.11635 0.02483 0.02225 -3.11975 -1.64638 1.49838 1.49560 -1.64283</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000000 0.000000 0.000021 0.000006</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.754137e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 12 13 14 14 14 15 16 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">10 17 12 17 15 19 19 7 8 14 16 9 11 13 15 11 12 20 13 21 18 22 23 16 19 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3618 1.441 1.3717 1.4338 1.247 1.2557 1.2551 1.3536 1.3777 1.4715 1.3075 1.4202 1.427 1.4222 1.455 1.3703 1.4086 1.0806 1.3644 1.0828 1.5291 1.0926 1.0903 1.4652 1.5387 1.0933 1.0948 1.0936 1.0941 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">10 12 7 7 8 6 6 6 9 8 8 13 1 1 11 8 8 10 2 2 10 9 9 12 6 6 6 18 18 22 3 3 9 7 7 15 1 1 1 2 2 24 14 14 14 26 26 27 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">17 17 8 14 14 16 9 11 11 13 15 15 11 12 12 10 20 20 10 13 13 12 21 21 18 22 23 22 23 23 9 16 16 15 19 19 2 24 25 24 25 25 26 27 28 27 28 28 5 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">106.6755 106.5715 123.2423 113.4806 123.1679 120.2406 118.5925 121.1174 120.2895 120.7744 119.7821 119.4426 127.2823 109.6062 123.1114 116.7347 122.747 120.517 109.361 129.2586 121.3801 117.7084 118.9342 123.3574 113.1222 108.7595 105.3063 111.492 110.4644 107.3616 123.3179 122.2822 114.3996 123.709 117.2793 119.0117 107.6378 109.2 109.1779 109.6839 109.7429 111.3193 111.8017 109.693 110.3503 108.1416 108.3854 108.3765 129.2627 115.0103 115.7267</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">17 17 10 10 10 17 17 12 12 12 8 14 7 7 14 14 7 7 7 8 8 8 6 6 6 6 11 11 6 6 9 9 8 8 15 15 8 8 13 13 1 1 12 12 1 1 11 11 2 2 10 10 6 6 6 22 22 22 23 23 23 3 3 9 9 7 7 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">10 10 17 17 17 12 12 17 17 17 7 7 8 8 8 8 14 14 14 14 14 14 16 16 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">11 12 2 24 25 10 13 1 24 25 16 16 9 11 9 11 18 22 23 18 22 23 15 19 13 15 13 15 10 20 10 20 12 21 12 21 3 16 3 16 8 20 8 20 2 13 2 13 9 21 9 21 26 27 28 26 27 28 26 27 28 7 19 7 19 4 5 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">177.9291 -2.1925 3.701 122.7124 -115.3687 2.5077 -177.6949 -3.8091 -122.5105 114.8988 -1.3513 -177.6547 2.0909 -178.1786 178.0399 -2.2296 93.7724 -141.7734 -26.9586 -82.5342 41.9201 156.7349 -0.4268 179.5961 179.2593 -1.0868 -0.4735 179.1804 -179.3335 1.0827 0.3924 -179.1914 0.2396 -179.8006 -179.4155 0.5443 179.3597 -0.4671 -0.9818 179.1914 179.7629 -0.6434 -0.1004 179.4933 -0.1964 179.9874 179.6881 -0.1281 -179.7191 0.323 0.0569 -179.9009 61.8661 -178.1767 -58.8433 -61.0866 58.8706 178.2039 179.6227 -60.4201 58.9132 -178.5537 1.423 1.2751 -178.7482 -94.3309 85.8505 85.6909</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.320375 0.000000 6.295737 5.239698 0.000000 8.445544 8.040302 3.368711 0.000000 8.518377 8.147493 3.473780 2.268679 0.000000 4.878336 5.512812 4.048961 4.378509 4.346412 0.000000 6.080498 6.375288 3.570570 3.157157 3.104198 1.353647 0.000000 3.689067 4.135484 3.642840 4.959967 4.987889 1.377726 2.403154 0.000000 4.105962 3.709622 2.380183 4.503499 4.571984 2.405834 2.802151 1.420231 0.000000 1.361824 2.268675 5.014859 7.101155 7.169823 3.656184 4.784929 2.381826 2.759729 0.000000 2.448034 3.575562 4.846064 6.350111 6.388042 2.442616 3.701697 1.426968 2.469338 1.370260 0.000000 2.264121 1.371674 4.205718 6.801395 6.895837 4.160155 5.004493 2.783302 2.385086 1.408644 2.443505 0.000000 3.553468 2.472164 2.845909 5.615812 5.715404 3.713947 4.224346 2.471171 1.422206 2.418118 2.867670 1.364367 0.000000 5.270153 6.416896 5.513133 5.384301 5.339230 1.471519 2.363269 2.506352 3.786342 4.288379 2.920641 5.144060 4.976407 0.000000 5.559516 4.949699 1.246992 3.232184 3.306978 2.802889 2.446028 2.487355 1.455010 4.214652 3.797306 3.715966 2.484771 4.269015 0.000000 6.351435 6.160479 2.377742 2.361748 2.370531 2.307545 1.307525 2.767624 2.454670 4.993929 4.193486 4.838216 3.772762 3.591133 1.465245 0.000000 1.440986 1.433766 6.435362 8.981143 9.090168 5.893513 6.961812 4.576713 4.572131 2.248825 3.590256 2.249223 3.591156 6.504325 5.952940 6.991935 0.000000 5.580556 6.872604 6.253892 5.786862 6.268440 2.504156 3.250837 3.297117 4.532917 4.747037 3.469809 5.677244 5.619550 1.529119 5.047166 4.397302 6.833685 0.000000 7.872859 7.523567 2.892348 1.255669 1.255126 3.700861 2.433365 4.305217 3.878388 6.512315 5.729917 6.248654 5.069508 4.780612 2.588677 1.538661 8.449171 5.494581 0.000000 2.748160 4.399156 5.810173 6.952608 6.973729 2.736980 4.088409 2.207292 3.464084 2.132859 1.080598 3.418090 3.947633 2.626615 4.690289 4.839711 4.107432 3.021559 6.341136 0.000000 4.422417 2.832173 2.531888 5.670704 5.789906 4.568679 4.843572 3.441395 2.164525 3.419513 3.950137 2.158371 1.082788 5.916892 2.680403 4.125242 4.168763 6.563225 5.193356 5.030282 0.000000 4.779267 6.180901 6.027670 6.321373 6.050449 2.095992 3.195293 2.695145 4.067628 3.974219 2.652048 5.006937 5.074230 1.092576 4.794272 4.329307 6.094359 2.180850 5.606274 2.101577 6.080821 0.000000 6.279041 7.340339 5.829926 5.238895 4.966498 2.049688 2.367230 3.313596 4.434681 5.267555 3.913572 6.037063 5.726922 1.090315 4.628595 3.662886 7.495442 2.166286 4.581419 3.647790 6.591930 1.758820 0.000000 2.075559 2.075322 7.104965 9.784120 9.694847 6.594340 7.674208 5.301958 5.301916 3.004254 4.288001 3.008847 4.298070 7.158545 6.662057 7.709931 1.093296 7.611140 9.160247 4.721940 4.798799 6.626710 8.104072 0.000000 2.076408 2.077189 7.019611 9.458891 9.790588 6.515092 7.580404 5.223844 5.220707 2.954524 4.223488 2.957719 4.230051 7.075640 6.571437 7.610210 1.094787 7.188952 9.049642 4.662143 4.735755 6.729853 8.114608 1.806703 0.000000 4.817017 6.186224 6.261770 6.213816 6.842796 2.807567 3.766565 3.137383 4.347883 4.108398 2.988549 5.095537 5.220885 2.185484 5.094363 4.739967 6.046402 1.093615 5.974449 2.527404 6.193184 2.553673 3.084640 6.876427 6.292379 0.000000 6.197351 7.716304 7.308073 6.678912 7.069194 3.436285 4.146187 4.260092 5.559693 5.520238 4.250467 6.574988 6.620644 2.159335 6.089917 5.365310 7.530027 1.094077 6.380576 3.581063 7.594183 2.508595 2.501910 8.247228 7.866168 1.771468 0.000000 6.320269 7.357198 6.070278 5.105231 5.883652 2.762908 3.079384 3.682798 4.695125 5.379464 4.154952 6.120719 5.864047 2.167357 4.936131 4.129973 7.470661 1.093659 5.012001 3.913879 6.702414 3.082799 2.502063 8.318844 7.776769 1.773856 1.774132 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6857294 0.2489756 0.1918931</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-948.444613776</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">84 vectors produced by pass  0 Test12= 2.05D-14 1.15D-09 XBig12= 3.47D+02 9.16D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    84 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">84 vectors produced by pass  1 Test12= 2.05D-14 1.15D-09 XBig12= 8.71D+01 2.19D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">84 vectors produced by pass  2 Test12= 2.05D-14 1.15D-09 XBig12= 6.39D-01 1.02D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">84 vectors produced by pass  3 Test12= 2.05D-14 1.15D-09 XBig12= 6.39D-03 1.23D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">84 vectors produced by pass  4 Test12= 2.05D-14 1.15D-09 XBig12= 1.31D-05 3.72D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">74 vectors produced by pass  5 Test12= 2.05D-14 1.15D-09 XBig12= 1.67D-08 1.15D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">31 vectors produced by pass  6 Test12= 2.05D-14 1.15D-09 XBig12= 1.77D-11 4.07D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 2.05D-14 1.15D-09 XBig12= 2.15D-14 1.53D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   528 with    87 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      217.64 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11116.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-16T12:38:28.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-14.41545 -14.36923 -10.30994 -10.26864 -10.25846 -10.25309 -10.25286 -10.24686 -10.22835 -10.20736 -10.20635 -10.20176 -10.20120 -10.18243 -1.13600 -1.04657 -1.03877 -1.00114 -0.98939 -0.90528 -0.87954 -0.85178 -0.78960 -0.76875 -0.74571 -0.70572 -0.66133 -0.65227 -0.64231 -0.59693 -0.58339 -0.54916 -0.53517 -0.52330 -0.50060 -0.48772 -0.46744 -0.46369 -0.45995 -0.44125 -0.43825 -0.42337 -0.40774 -0.40657 -0.39729 -0.39358 -0.38671 -0.38238 -0.38125 -0.37053 -0.36012 -0.35840 -0.35354 -0.35043 -0.32179 -0.30246 -0.26450 -0.24093 -0.23749 -0.21928 -0.21219 -0.20232 -0.19064</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="262">-0.05103 -0.00891 0.01130 0.07921 0.09196 0.09761 0.10262 0.11724 0.12432 0.13455 0.14078 0.15023 0.16097 0.16392 0.16845 0.17477 0.18713 0.19538 0.20408 0.22736 0.23583 0.25334 0.26536 0.28246 0.29896 0.30152 0.33281 0.36598 0.36728 0.37721 0.39044 0.42944 0.44221 0.45573 0.46719 0.48639 0.49296 0.50170 0.50588 0.51009 0.52617 0.53613 0.53971 0.55904 0.56267 0.56640 0.57988 0.58562 0.59431 0.60140 0.61582 0.62603 0.63426 0.63950 0.65041 0.66007 0.66439 0.67732 0.70409 0.70737 0.71537 0.73299 0.76064 0.76454 0.77610 0.77917 0.79465 0.79648 0.80638 0.80831 0.81419 0.82739 0.83978 0.85708 0.87148 0.87507 0.88197 0.88917 0.90431 0.91439 0.91960 0.93188 0.93930 0.95078 0.95928 0.96794 0.97523 0.99983 1.00818 1.01029 1.04024 1.04898 1.05996 1.06919 1.07292 1.10485 1.10892 1.11592 1.12872 1.14586 1.15923 1.20040 1.21203 1.22256 1.23294 1.24693 1.26554 1.28837 1.29950 1.30333 1.33271 1.35208 1.36134 1.40844 1.41411 1.41996 1.44548 1.44822 1.45057 1.48468 1.49557 1.49846 1.50773 1.52694 1.55079 1.57475 1.62351 1.64087 1.67186 1.70358 1.72534 1.73177 1.73846 1.75355 1.76323 1.76578 1.79579 1.81061 1.82025 1.82167 1.83295 1.85311 1.85629 1.86405 1.86685 1.87436 1.88050 1.88486 1.89644 1.90234 1.90821 1.90994 1.92218 1.93155 1.93972 1.94537 1.95003 1.97409 1.98645 1.99885 2.00674 2.02608 2.03674 2.04306 2.04874 2.05732 2.06598 2.07611 2.10199 2.11335 2.12289 2.15012 2.15779 2.17124 2.19139 2.22711 2.23516 2.26098 2.27734 2.28542 2.29567 2.30894 2.31910 2.32557 2.34075 2.36286 2.36946 2.37807 2.40215 2.43212 2.44634 2.48416 2.50249 2.50709 2.51387 2.54021 2.55032 2.57005 2.59413 2.61329 2.62261 2.64538 2.66067 2.67582 2.69669 2.70626 2.72692 2.73373 2.74189 2.74665 2.76830 2.78501 2.79228 2.79587 2.80873 2.83039 2.85486 2.87113 2.87487 2.88492 2.91215 2.92421 2.94847 2.95961 2.98309 3.01448 3.03341 3.06969 3.11550 3.18445 3.19861 3.20384 3.21141 3.24891 3.27730 3.31047 3.39197 3.41310 3.45088 3.45821 3.51400 3.54287 3.71378 3.89089 3.94062 3.96678 4.03609 4.13691 4.14457 4.20875 4.23241 4.29506 4.35469 4.37035 4.40066 4.45934 4.53552 4.57123 4.63520 4.67644 4.82218 4.98114</array>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O N N C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.544853 -0.553092 -0.605238 -0.641358 -0.641066 -0.400542 -0.353205 0.347879 0.017259 0.329448 -0.182229 0.327963 -0.170110 -0.053224 0.351590 0.156686 0.282962 -0.324067 0.462695 0.133758 0.118387 0.133809 0.139079 0.148529 0.146321 0.121840 0.124748 0.126030</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.544853 -0.553092 -0.605238 -0.641358 -0.641066 -0.400542 -0.353205 0.347879 0.017259 0.329448 -0.048471 0.327963 -0.051723 0.219665 0.351590 0.156686 0.577812 0.048551 0.462695</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">315.908 -15.871 227.667 1.899 11.587 109.346</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">359.104 -31.288 306.408 0.660 21.126 144.796</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">0.0005 0.0005 0.0006 4.1198 11.3252 11.9429 34.1671 36.0375 61.4465</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">32.6913 35.9984 61.0874 74.4920 75.3299 113.0448 132.6537 147.2463 196.9396 211.6743 243.7812 270.6108 277.4275 339.4827 353.5982 359.5556 386.7323 411.6371 483.9307 493.9001 531.7830 568.6641 581.3764 608.3022 667.8802 689.4915 715.7783 719.7419 753.1385 772.8165 795.8912 798.2377 824.4578 837.0731 843.0188 893.3582 901.6430 966.7800 969.3551 1029.9674 1057.7457 1100.4702 1105.0372 1134.3863 1138.6784 1170.2900 1206.4167 1219.9639 1254.2628 1265.3164 1301.5288 1332.1060 1373.6467 1390.0698 1412.1239 1418.6619 1443.2683 1452.7341 1494.1723 1495.1902 1510.2388 1512.6588 1522.9798 1554.9818 1573.5360 1651.8524 1655.3762 1685.4408 1711.5527 3054.9480 3058.8437 3090.2325 3121.3612 3127.7215 3132.1401 3152.6760 3240.3865 3257.4177</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">12.7959 2.2576 8.1827 3.5471 3.9576 8.4038 10.3106 11.4184 4.4770 1.4286 2.9148 6.3137 10.6853 3.4726 6.4694 9.1759 6.6777 3.4401 8.2413 5.2226 5.2627 8.4808 6.6522 5.5328 10.6984 6.1512 8.2390 7.3836 8.3273 4.2386 1.9011 5.2016 1.3939 4.9484 4.6470 4.8228 1.3652 7.9301 2.6629 3.4707 4.6169 2.8575 2.5616 2.0663 1.4885 3.6190 1.0471 2.2199 2.3289 2.4995 3.2025 3.7602 2.2725 1.3226 10.9571 1.2637 1.4833 5.4106 1.1224 1.0816 2.0743 1.3693 4.2929 1.1930 10.2600 9.8708 12.3668 7.8348 12.9929 1.0350 1.0550 1.0642 1.1171 1.1031 1.1019 1.1044 1.0918 1.0918</array>
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            <formula convention="iupac:inchi" inline="InChI=1/12C.2N.5O.9H">
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</formula>
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         </module>
      </module>
   </module>
</module>
