<?xml version="1.0" encoding="UTF-8"?>
<!--

       Copyright 2011 Peter Murray-Rust et. al.

       Licensed under the Apache License, Version 2.0 (the "License");
       you may not use this file except in compliance with the License.
       You may obtain a copy of the License at

           http://www.apache.org/licenses/LICENSE-2.0

       Unless required by applicable law or agreed to in writing, software
       distributed under the License is distributed on an "AS IS" BASIS,
       WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
       See the License for the specific language governing permissions and
       limitations under the License.

-->

<fragment convention="cml:PML-explicit" xmlns:g="http://www.xml-cml.org/mols/geom1" xmlns="http://www.xml-cml.org/schema">
  <molecule role="fragment" id="propanoic_1">
    <atomArray>
      <atom elementType="C" x3="1.998" y3="-0.064" z3="-0.0" id="propanoic_1_a1"/>
      <atom elementType="C" x3="0.757" y3="0.831" z3="-0.0" id="propanoic_1_a2"/>
      <atom elementType="C" x3="-0.482" y3="-0.028" z3="0.0" id="propanoic_1_a3"/>
      <atom elementType="O" formalCharge="-1" x3="-0.382" y3="-1.232" z3="0.0" id="propanoic_1_a4"/>
      <atom elementType="O" x3="-1.696" y3="0.546" z3="-0.0" id="propanoic_1_a5"/>
      <atom elementType="H" x3="1.992" y3="-0.694" z3="0.89" id="propanoic_1_a6"/>
      <atom elementType="H" x3="1.992" y3="-0.694" z3="-0.89" id="propanoic_1_a7"/>
      <atom elementType="H" x3="2.893" y3="0.557" z3="-0.0" id="propanoic_1_a8"/>
      <atom elementType="H" x3="0.763" y3="1.46" z3="0.89" id="propanoic_1_a9"/>
      <atom elementType="H" x3="0.763" y3="1.46" z3="-0.89" id="propanoic_1_a10"/>
      <atom elementType="R" x3="-2.2957376621755117" y3="0.1298092545860114" z3="0.0" id="propanoic_1_r1"/>
    </atomArray>
    <bondArray>
      <bond order="1" id="propanoic_1_a1_propanoic_1_a2" atomRefs2="propanoic_1_a1 propanoic_1_a2"/>
      <bond order="1" id="propanoic_1_a1_propanoic_1_a6" atomRefs2="propanoic_1_a1 propanoic_1_a6"/>
      <bond order="1" id="propanoic_1_a1_propanoic_1_a7" atomRefs2="propanoic_1_a1 propanoic_1_a7"/>
      <bond order="1" id="propanoic_1_a1_propanoic_1_a8" atomRefs2="propanoic_1_a1 propanoic_1_a8"/>
      <bond order="1" id="propanoic_1_a2_propanoic_1_a3" atomRefs2="propanoic_1_a2 propanoic_1_a3"/>
      <bond order="1" id="propanoic_1_a2_propanoic_1_a9" atomRefs2="propanoic_1_a2 propanoic_1_a9"/>
      <bond order="1" id="propanoic_1_a2_propanoic_1_a10" atomRefs2="propanoic_1_a2 propanoic_1_a10"/>
      <bond order="2" id="propanoic_1_a3_propanoic_1_a4" atomRefs2="propanoic_1_a3 propanoic_1_a4"/>
      <bond order="1" id="propanoic_1_a3_propanoic_1_a5" atomRefs2="propanoic_1_a3 propanoic_1_a5"/>
      <bond order="1" id="propanoic_1_a5_propanoic_1_r1" atomRefs2="propanoic_1_a5 propanoic_1_r1"/>
    </bondArray>
  </molecule>
  <join atomRefs2="g:propanoic_1_r1 g:2pyr_2_r2" moleculeRefs2="g:propanoic_1 g:2pyr_2" order="S"/>
  <molecule role="fragment" id="2pyr_2">
    <atomArray>
      <atom elementType="C" x3="0.9130440201297267" y3="2.8881300000000003" z3="24.75205498269886" id="2pyr_2_a1">
        <label dictRef="cml:torsionEnd">r6</label>
      </atom>
      <atom elementType="R" x3="1.413862592327999" y3="3.1385040220730342" z3="24.22347801875486" id="2pyr_2_r1"> </atom>
      <atom elementType="C" x3="0.6710034793604291" y3="1.5629880000000003" z3="24.99245916290205" id="2pyr_2_a2">
        <label dictRef="cml:torsionEnd">r1</label>
      </atom>
      <atom elementType="R" x3="1.0407687745715524" y3="1.0167533171021161" z3="24.595217048245413" id="2pyr_2_r2"> </atom>
      <atom elementType="N" x3="0.2765492911364054" y3="3.8757572000000002" z3="25.381508959946053" id="2pyr_2_a3">
        <label dictRef="cml:torsionEnd">r2</label>
      </atom>
      <atom elementType="C" x3="-0.2506677283610746" y3="1.2254732000000002" z3="25.965836532665875" id="2pyr_2_a4">
        <label dictRef="cml:torsionEnd">r3</label>
      </atom>
      <atom elementType="R" x3="-0.3812304106029923" y3="0.48743690707544074" z3="26.14234663530017" id="2pyr_2_r4"> </atom>
      <atom elementType="C" x3="-0.9274226661160216" y3="2.2244264" z3="26.61004448473895" id="2pyr_2_a5">
        <label dictRef="cml:torsionEnd">r4</label>
      </atom>
      <atom elementType="R" x3="-1.4642755092148265" y3="2.0584636784491517" z3="27.136490493283194" id="2pyr_2_r5"> </atom>
      <atom elementType="C" x3="-0.638411881791494" y3="3.5031318000000002" z3="26.308615162238905" id="2pyr_2_a6">
        <label dictRef="cml:torsionEnd">r5</label>
      </atom>
      <atom elementType="R" x3="-1.0162393566378534" y3="4.057405011259368" z3="26.686672838435875" id="2pyr_2_r6"> </atom>
    </atomArray>
    <bondArray>
      <bond order="1" id="2pyr_2_r1_2pyr_2_a1" atomRefs2="2pyr_2_r1 2pyr_2_a1"/>
      <bond order="2" id="2pyr_2_a1_2pyr_2_a2" atomRefs2="2pyr_2_a1 2pyr_2_a2"/>
      <bond order="1" id="2pyr_2_a1_2pyr_2_a3" atomRefs2="2pyr_2_a1 2pyr_2_a3"/>
      <bond order="1" id="2pyr_2_a2_2pyr_2_r2" atomRefs2="2pyr_2_a2 2pyr_2_r2"/>
      <bond order="1" id="2pyr_2_a2_2pyr_2_a4" atomRefs2="2pyr_2_a2 2pyr_2_a4"/>
      <bond order="2" id="2pyr_2_a6_2pyr_2_a3" atomRefs2="2pyr_2_a6 2pyr_2_a3"/>
      <bond order="1" id="2pyr_2_a4_2pyr_2_r4" atomRefs2="2pyr_2_a4 2pyr_2_r4"/>
      <bond order="2" id="2pyr_2_a4_2pyr_2_a5" atomRefs2="2pyr_2_a4 2pyr_2_a5"/>
      <bond order="1" id="2pyr_2_a5_2pyr_2_r5" atomRefs2="2pyr_2_a5 2pyr_2_r5"/>
      <bond order="1" id="2pyr_2_a5_2pyr_2_a6" atomRefs2="2pyr_2_a5 2pyr_2_a6"/>
      <bond order="1" id="2pyr_2_a6_2pyr_2_r6" atomRefs2="2pyr_2_a6 2pyr_2_r6"/>
    </bondArray>
    <join atomRefs2="g:2pyr_2_r5 g:phenylethane_3_r1" moleculeRefs2="g:2pyr_2 g:phenylethane_3" order="S">
      <molecule role="fragment" id="phenylethane_3">
        <atomArray>
          <atom elementType="C" x3="2.74" y3="0.0010" z3="0.725" id="phenylethane_3_a1">
            <label dictRef="cml:torsionEnd">r2</label>
          </atom>
          <atom elementType="C" x3="1.962" y3="-0.0010" z3="-0.592" id="phenylethane_3_a2">
            <label dictRef="cml:torsionEnd">r1</label>
          </atom>
          <atom elementType="C" x3="0.483" y3="-0.0010" z3="-0.302" id="phenylethane_3_a3"/>
          <atom elementType="C" x3="-0.195" y3="1.197" z3="-0.171" id="phenylethane_3_a4"/>
          <atom elementType="C" x3="-1.551" y3="1.197" z3="0.095" id="phenylethane_3_a5"/>
          <atom elementType="C" x3="-2.23" y3="0.0010" z3="0.23" id="phenylethane_3_a6"/>
          <atom elementType="C" x3="-1.552" y3="-1.197" z3="0.098" id="phenylethane_3_a7"/>
          <atom elementType="C" x3="-0.196" y3="-1.197" z3="-0.173" id="phenylethane_3_a8"/>
          <atom elementType="H" x3="2.483" y3="0.892" z3="1.298" id="phenylethane_3_a9"/>
          <atom elementType="H" x3="2.482" y3="-0.888" z3="1.301" id="phenylethane_3_a10"/>
          <atom elementType="R" x3="3.495585113556177" y3="2.9384568826525505E-4" z3="0.5767075945357036" id="phenylethane_3_r1"/>
          <atom elementType="R" x3="2.144213866713569" y3="0.6268609593347394" z3="-0.9988030512675026" id="phenylethane_3_r2"/>
          <atom elementType="H" x3="2.219" y3="-0.892" z3="-1.165" id="phenylethane_3_a13"/>
          <atom elementType="H" x3="0.335" y3="2.132" z3="-0.276" id="phenylethane_3_a14"/>
          <atom elementType="H" x3="-2.081" y3="2.133" z3="0.198" id="phenylethane_3_a15"/>
          <atom elementType="H" x3="-3.29" y3="0.0010" z3="0.438" id="phenylethane_3_a16"/>
          <atom elementType="H" x3="-2.082" y3="-2.132" z3="0.203" id="phenylethane_3_a17"/>
          <atom elementType="H" x3="0.333" y3="-2.133" z3="-0.276" id="phenylethane_3_a18"/>
        </atomArray>
        <bondArray>
          <bond order="1" id="phenylethane_3_a1_phenylethane_3_a2" atomRefs2="phenylethane_3_a1 phenylethane_3_a2"/>
          <bond order="1" id="phenylethane_3_a1_phenylethane_3_a9" atomRefs2="phenylethane_3_a1 phenylethane_3_a9"/>
          <bond order="1" id="phenylethane_3_a1_phenylethane_3_a10" atomRefs2="phenylethane_3_a1 phenylethane_3_a10"/>
          <bond order="1" id="phenylethane_3_a1_phenylethane_3_r1" atomRefs2="phenylethane_3_a1 phenylethane_3_r1"/>
          <bond order="1" id="phenylethane_3_a2_phenylethane_3_a3" atomRefs2="phenylethane_3_a2 phenylethane_3_a3"/>
          <bond order="1" id="phenylethane_3_a2_phenylethane_3_r2" atomRefs2="phenylethane_3_a2 phenylethane_3_r2"/>
          <bond order="1" id="phenylethane_3_a2_phenylethane_3_a13" atomRefs2="phenylethane_3_a2 phenylethane_3_a13"/>
          <bond order="2" id="phenylethane_3_a3_phenylethane_3_a8" atomRefs2="phenylethane_3_a3 phenylethane_3_a8"/>
          <bond order="1" id="phenylethane_3_a3_phenylethane_3_a4" atomRefs2="phenylethane_3_a3 phenylethane_3_a4"/>
          <bond order="2" id="phenylethane_3_a4_phenylethane_3_a5" atomRefs2="phenylethane_3_a4 phenylethane_3_a5"/>
          <bond order="1" id="phenylethane_3_a4_phenylethane_3_a14" atomRefs2="phenylethane_3_a4 phenylethane_3_a14"/>
          <bond order="1" id="phenylethane_3_a5_phenylethane_3_a6" atomRefs2="phenylethane_3_a5 phenylethane_3_a6"/>
          <bond order="1" id="phenylethane_3_a5_phenylethane_3_a15" atomRefs2="phenylethane_3_a5 phenylethane_3_a15"/>
          <bond order="2" id="phenylethane_3_a6_phenylethane_3_a7" atomRefs2="phenylethane_3_a6 phenylethane_3_a7"/>
          <bond order="1" id="phenylethane_3_a6_phenylethane_3_a16" atomRefs2="phenylethane_3_a6 phenylethane_3_a16"/>
          <bond order="1" id="phenylethane_3_a7_phenylethane_3_a8" atomRefs2="phenylethane_3_a7 phenylethane_3_a8"/>
          <bond order="1" id="phenylethane_3_a7_phenylethane_3_a17" atomRefs2="phenylethane_3_a7 phenylethane_3_a17"/>
          <bond order="1" id="phenylethane_3_a8_phenylethane_3_a18" atomRefs2="phenylethane_3_a8 phenylethane_3_a18"/>
        </bondArray>
        <torsion id="phenylethane_3_main" atomRefs4="phenylethane_3_r1 phenylethane_3_a1 phenylethane_3_a2 phenylethane_3_r2"/>
        <torsion id="phenylethane_3_side" atomRefs4="phenylethane_3_a1 phenylethane_3_a2 phenylethane_3_a3 phenylethane_3_a4"/>
        <arg parameterName="main"/>
        <arg parameterName="side"/>
      </molecule>
      <join id="j2" atomRefs2="g:phenylethane_3_r2 g:po_4_r1" moleculeRefs2="g:phenylethane_3 g:po_4" order="S"/>
      <molecule role="fragment" id="po_4">
        <atomArray>
          <atom elementType="R" x3="1.2718481659602687" y3="-0.056654043087598735" z3="0.02401534139488537" id="po_4_r1"/>
          <atom elementType="C" x3="0.912" y3="-0.145" z3="0.699" id="po_4_a2"/>
          <atom elementType="C" x3="-0.599" y3="-0.016" z3="0.493" id="po_4_a3">
            <label dictRef="cml:torsionEnd">r1</label>
            <label dictRef="cml:torsionEnd">r2</label>
          </atom>
          <atom elementType="C" x3="-0.908" y3="1.315" z3="-0.194" id="po_4_a4"/>
          <atom elementType="O" x3="-1.061" y3="-1.093" z3="-0.326" id="po_4_a5"/>
          <atom elementType="H" x3="1.14" y3="-1.13" z3="1.106" id="po_4_a7"/>
          <atom elementType="H" x3="1.25" y3="0.623" z3="1.394" id="po_4_a8"/>
          <atom elementType="H" x3="-1.102" y3="-0.053" z3="1.459" id="po_4_a9"/>
          <atom elementType="H" x3="-1.984" y3="1.407" z3="-0.341" id="po_4_a10"/>
          <atom elementType="H" x3="-0.556" y3="2.137" z3="0.43" id="po_4_a11"/>
          <atom elementType="H" x3="-0.405" y3="1.352" z3="-1.16" id="po_4_a12"/>
          <atom elementType="R" x3="-1.7811041326297956" y3="-1.0031756899549835" z3="-0.40525674415736745" id="po_4_r2"/>
        </atomArray>
        <bondArray>
          <bond order="1" id="po_4_r1_po_4_a2" atomRefs2="po_4_r1 po_4_a2"/>
          <bond order="1" id="po_4_a2_po_4_a3" atomRefs2="po_4_a2 po_4_a3"/>
          <bond order="1" id="po_4_a2_po_4_a7" atomRefs2="po_4_a2 po_4_a7"/>
          <bond order="1" id="po_4_a2_po_4_a8" atomRefs2="po_4_a2 po_4_a8"/>
          <bond order="1" id="po_4_a3_po_4_a4" atomRefs2="po_4_a3 po_4_a4"/>
          <bond order="1" id="po_4_a3_po_4_a5" atomRefs2="po_4_a3 po_4_a5"/>
          <bond order="1" id="po_4_a3_po_4_a9" atomRefs2="po_4_a3 po_4_a9"/>
          <bond order="1" id="po_4_a4_po_4_a10" atomRefs2="po_4_a4 po_4_a10"/>
          <bond order="1" id="po_4_a4_po_4_a11" atomRefs2="po_4_a4 po_4_a11"/>
          <bond order="1" id="po_4_a4_po_4_a12" atomRefs2="po_4_a4 po_4_a12"/>
          <bond order="1" id="po_4_a5_po_4_r2" atomRefs2="po_4_a5 po_4_r2"/>
        </bondArray>
        <length id="po_4_len23" atomRefs2="po_4_a2 po_4_a3"/>
        <angle id="po_4_ang234" atomRefs3="po_4_a2 po_4_a3 po_4_a4"/>
        <angle id="po_4_ang123" atomRefs3="po_4_r1 po_4_a2 po_4_a3"/>
        <angle id="po_4_ang352" atomRefs3="po_4_a3 po_4_a5 po_4_r2"/>
        <torsion id="po_4_tor1" atomRefs4="po_4_r1 po_4_a2 po_4_a3 po_4_a5"/>
        <torsion id="po_4_tor2" atomRefs4="po_4_a2 po_4_a3 po_4_a5 po_4_r2"/>
        <arg parameterName="len23"/>
        <arg parameterName="ang234"/>
        <arg parameterName="ang123"/>
        <arg parameterName="ang352"/>
        <arg parameterName="tor1"/>
        <arg parameterName="tor2"/>
      </molecule>
      <join id="j3" atomRefs2="g:po_4_r2 g:adgluc_5_r1" moleculeRefs2="g:po_4 g:adgluc_5" order="S"/>
      <molecule role="fragment" id="adgluc_5">
        <atomArray>
          <atom elementType="C" x3="1.583" y3="0.519" z3="0.522" id="adgluc_5_a1"/>
          <atom elementType="H" x3="1.64" y3="0.34" z3="1.595" id="adgluc_5_a2"/>
          <atom elementType="O" x3="2.844" y3="0.997" z3="0.049" id="adgluc_5_a3"/>
          <atom elementType="C" x3="0.5" y3="1.56" z3="0.232" id="adgluc_5_a4"/>
          <atom elementType="H" x3="0.76" y3="2.499" z3="0.721" id="adgluc_5_a5"/>
          <atom elementType="R" x3="0.4493315255446285" y3="1.6726565017146027" z3="-0.5280271168305728" id="adgluc_5_r1"/>
          <atom elementType="O" x3="-0.757" y3="1.1" z3="0.727" id="adgluc_5_a7"/>
          <atom elementType="C" x3="-1.145" y3="-0.025" z3="-0.06" id="adgluc_5_a8"/>
          <atom elementType="H" x3="-1.105" y3="0.242" z3="-1.116" id="adgluc_5_a9"/>
          <atom elementType="C" x3="-2.572" y3="-0.435" z3="0.308" id="adgluc_5_a10"/>
          <atom elementType="O" x3="-3.476" y3="0.61" z3="-0.053" id="adgluc_5_a11"/>
          <atom elementType="C" x3="-0.196" y3="-1.195" z3="0.205" id="adgluc_5_a12"/>
          <atom elementType="H" x3="-0.216" y3="-1.449" z3="1.265" id="adgluc_5_a13"/>
          <atom elementType="O" x3="-0.606" y3="-2.327" z3="-0.565" id="adgluc_5_a14"/>
          <atom elementType="C" x3="1.228" y3="-0.788" z3="-0.198" id="adgluc_5_a15"/>
          <atom elementType="H" x3="1.274" y3="-0.636" z3="-1.276" id="adgluc_5_a16"/>
          <atom elementType="O" x3="2.147" y3="-1.815" z3="0.181" id="adgluc_5_a17"/>
          <atom elementType="H" x3="3.027" y3="1.819" z3="0.524" id="adgluc_5_a18"/>
          <atom elementType="H" x3="-2.837" y3="-1.347" z3="-0.227" id="adgluc_5_a20"/>
          <atom elementType="H" x3="-2.633" y3="-0.614" z3="1.382" id="adgluc_5_a21"/>
          <atom elementType="H" x3="-4.362" y3="0.312" z3="0.195" id="adgluc_5_a22"/>
          <atom elementType="R" x3="-0.1353034249184123" y3="-2.864831182745468" z3="-0.4163986774181526" id="adgluc_5_r2"/>
          <atom elementType="H" x3="3.026" y3="-1.517" z3="-0.09" id="adgluc_5_a24"/>
        </atomArray>
        <bondArray>
          <bond order="1" id="adgluc_5_a1_adgluc_5_a2" atomRefs2="adgluc_5_a1 adgluc_5_a2"/>
          <bond order="1" id="adgluc_5_a1_adgluc_5_a15" atomRefs2="adgluc_5_a1 adgluc_5_a15"/>
          <bond order="1" id="adgluc_5_a1_adgluc_5_a3" atomRefs2="adgluc_5_a1 adgluc_5_a3"/>
          <bond order="1" id="adgluc_5_a1_adgluc_5_a4" atomRefs2="adgluc_5_a1 adgluc_5_a4"/>
          <bond order="1" id="adgluc_5_a3_adgluc_5_a18" atomRefs2="adgluc_5_a3 adgluc_5_a18"/>
          <bond order="1" id="adgluc_5_a4_adgluc_5_a5" atomRefs2="adgluc_5_a4 adgluc_5_a5"/>
          <bond order="1" id="adgluc_5_a4_adgluc_5_r1" atomRefs2="adgluc_5_a4 adgluc_5_r1"/>
          <bond order="1" id="adgluc_5_a4_adgluc_5_a7" atomRefs2="adgluc_5_a4 adgluc_5_a7"/>
          <bond order="1" id="adgluc_5_a7_adgluc_5_a8" atomRefs2="adgluc_5_a7 adgluc_5_a8"/>
          <bond order="1" id="adgluc_5_a8_adgluc_5_a9" atomRefs2="adgluc_5_a8 adgluc_5_a9"/>
          <bond order="1" id="adgluc_5_a8_adgluc_5_a10" atomRefs2="adgluc_5_a8 adgluc_5_a10"/>
          <bond order="1" id="adgluc_5_a8_adgluc_5_a12" atomRefs2="adgluc_5_a8 adgluc_5_a12"/>
          <bond order="1" id="adgluc_5_a10_adgluc_5_a11" atomRefs2="adgluc_5_a10 adgluc_5_a11"/>
          <bond order="1" id="adgluc_5_a10_adgluc_5_a20" atomRefs2="adgluc_5_a10 adgluc_5_a20"/>
          <bond order="1" id="adgluc_5_a10_adgluc_5_a21" atomRefs2="adgluc_5_a10 adgluc_5_a21"/>
          <bond order="1" id="adgluc_5_a11_adgluc_5_a22" atomRefs2="adgluc_5_a11 adgluc_5_a22"/>
          <bond order="1" id="adgluc_5_a12_adgluc_5_a13" atomRefs2="adgluc_5_a12 adgluc_5_a13"/>
          <bond order="1" id="adgluc_5_a12_adgluc_5_a14" atomRefs2="adgluc_5_a12 adgluc_5_a14"/>
          <bond order="1" id="adgluc_5_a12_adgluc_5_a15" atomRefs2="adgluc_5_a12 adgluc_5_a15"/>
          <bond order="1" id="adgluc_5_a14_adgluc_5_r2" atomRefs2="adgluc_5_a14 adgluc_5_r2"/>
          <bond order="1" id="adgluc_5_a15_adgluc_5_a16" atomRefs2="adgluc_5_a15 adgluc_5_a16"/>
          <bond order="1" id="adgluc_5_a15_adgluc_5_a17" atomRefs2="adgluc_5_a15 adgluc_5_a17"/>
          <bond order="1" id="adgluc_5_a17_adgluc_5_a24" atomRefs2="adgluc_5_a17 adgluc_5_a24"/>
        </bondArray>
        <torsion id="adgluc_5_tau" atomRefs4="adgluc_5_a15 adgluc_5_a12 adgluc_5_a14 adgluc_5_r2"/>
        <arg parameterName="tau"/>
      </molecule>
    </join>
  </molecule>
  <join atomRefs2="g:2pyr_2_r1 g:acetyl_6_r1" moleculeRefs2="g:2pyr_2 g:acetyl_6" order="S"/>
  <molecule role="fragment" id="acetyl_6">
    <atomArray>
      <atom elementType="R" xFract="0.853" yFract="0.40329" zFract="0.08749" formalCharge="0" hydrogenCount="0" x3="6.858584288887507" y3="7.368205459562712" z3="1.672120540673427" id="acetyl_6_r1"/>
      <atom elementType="C" x3="7.470354790502688" y3="7.21912165" z3="2.1153032017509776" xFract="0.9966" yFract="0.38915" zFract="0.12895" formalCharge="0" hydrogenCount="0" id="acetyl_6_a71"/>
      <atom elementType="O" x3="7.621770771606594" y3="6.2131009200000005" z3="2.7265105769419966" xFract="1.0168" yFract="0.33492" zFract="0.15894" formalCharge="0" hydrogenCount="0" id="acetyl_6_a72">
        <label dictRef="cml:torsionEnd">r1</label>
      </atom>
      <atom elementType="C" x3="8.407334871591223" y3="8.375034459999998" z3="2.09259931555679" xFract="1.1216" yFract="0.45146" zFract="0.13125" formalCharge="0" hydrogenCount="0" id="acetyl_6_a73"/>
      <atom elementType="H" x3="9.290344900009062" y3="8.0103218" z3="1.9961034580073869" xFract="1.2394" yFract="0.4318" zFract="0.1298" formalCharge="0" hydrogenCount="0" id="acetyl_6_a74"/>
      <atom elementType="H" x3="8.339122721687978" y3="8.830276" z3="2.9353942128717265" xFract="1.1125" yFract="0.476" zFract="0.1716" formalCharge="0" hydrogenCount="0" id="acetyl_6_a75"/>
      <atom elementType="H" x3="8.236429704800676" y3="8.9953799" z3="1.3798877395986096" xFract="1.0988" yFract="0.4849" zFract="0.0963" formalCharge="0" hydrogenCount="0" id="acetyl_6_a76"/>
    </atomArray>
    <bondArray>
      <bond order="S" id="acetyl_6_r1_acetyl_6_a71" atomRefs2="acetyl_6_r1 acetyl_6_a71"/>
      <bond order="D" id="acetyl_6_a71_acetyl_6_a72" atomRefs2="acetyl_6_a71 acetyl_6_a72"/>
      <bond order="S" id="acetyl_6_a71_acetyl_6_a73" atomRefs2="acetyl_6_a71 acetyl_6_a73"/>
      <bond order="S" id="acetyl_6_a73_acetyl_6_a74" atomRefs2="acetyl_6_a73 acetyl_6_a74"/>
      <bond order="S" id="acetyl_6_a73_acetyl_6_a75" atomRefs2="acetyl_6_a73 acetyl_6_a75"/>
      <bond order="S" id="acetyl_6_a73_acetyl_6_a76" atomRefs2="acetyl_6_a73 acetyl_6_a76"/>
    </bondArray>
  </molecule>
</fragment>
