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/html/a/4/f/a4f1371f-6f31-4723-9280-5d51eeb3b93a/opsin.xml

https://bitbucket.org/petermr/crystaleyetestdata
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1<?xml version="1.0" encoding="UTF-8"?>
2<cml fileId="C:\Users\pm286\workspace\crystaleyeTestData\html\a\4\f\a4f1371f-6f31-4723-9280-5d51eeb3b93a\opsin.xml" xmlns="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"><molecule id="m1" xmlns:cmlDict="http://www.xml-cml.org/dictionary/cml/" xmlns:nameDict="http://www.xml-cml.org/schema/foo"><name dictRef="nameDict:unknown">3-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyridinium chloride</name><molecule id="m1_sub1"><atomArray><atom id="a13" elementType="C"><label value="6" dictRef="cmlDict:locant"/></atom><atom id="a1" elementType="N"><label value="N" dictRef="cmlDict:locant"/></atom><atom id="a17" elementType="H"/><atom id="a16" elementType="H"/><atom id="a18" elementType="H"/><atom id="a7" elementType="C" hydrogenCount="0"><label value="5" dictRef="cmlDict:locant"/></atom><atom id="a15" elementType="H"/><atom id="a5" elementType="C" hydrogenCount="0"><label value="3" dictRef="cmlDict:locant"/></atom><atom id="a19" elementType="H"/><atom id="a6" elementType="N" hydrogenCount="0"><label value="4" dictRef="cmlDict:locant"/><label value="N''" dictRef="cmlDict:locant"/></atom><atom id="a4" elementType="N" hydrogenCount="0"><label value="2" dictRef="cmlDict:locant"/><label value="N'" dictRef="cmlDict:locant"/></atom><atom id="a21" elementType="H"/><atom id="a3" elementType="N"><label value="1" dictRef="cmlDict:locant"/><label value="N" dictRef="cmlDict:locant"/></atom><atom id="a12" elementType="C"><label value="5" dictRef="cmlDict:locant"/></atom><atom id="a11" elementType="C"><label value="4" dictRef="cmlDict:locant"/></atom><atom id="a8" elementType="N" formalCharge="1"><label value="1" dictRef="cmlDict:locant"/><label value="N" dictRef="cmlDict:locant"/></atom><atom id="a10" elementType="C" hydrogenCount="0"><label value="3" dictRef="cmlDict:locant"/></atom><atom id="a20" elementType="H"/><atom id="a22" elementType="H"/><atom id="a2" elementType="S" hydrogenCount="0"><label value="S" dictRef="cmlDict:locant"/></atom><atom id="a9" elementType="C"><label value="2" dictRef="cmlDict:locant"/></atom></atomArray><bondArray><bond id="a12_a13" atomRefs2="a12 a13" order="D"/><bond id="a9_a10" atomRefs2="a9 a10" order="S"/><bond id="a9_a19" atomRefs2="a9 a19" order="S"/><bond id="a1_a15" atomRefs2="a1 a15" order="S"/><bond id="a5_a10" atomRefs2="a5 a10" order="S"/><bond id="a12_a21" atomRefs2="a12 a21" order="S"/><bond id="a6_a7" atomRefs2="a6 a7" order="S"/><bond id="a3_a7" atomRefs2="a3 a7" order="S"/><bond id="a11_a12" atomRefs2="a11 a12" order="S"/><bond id="a4_a5" atomRefs2="a4 a5" order="D"/><bond id="a8_a9" atomRefs2="a8 a9" order="D"/><bond id="a3_a17" atomRefs2="a3 a17" order="S"/><bond id="a13_a8" atomRefs2="a13 a8" order="S"/><bond id="a10_a11" atomRefs2="a10 a11" order="D"/><bond id="a8_a18" atomRefs2="a8 a18" order="S"/><bond id="a11_a20" atomRefs2="a11 a20" order="S"/><bond id="a3_a4" atomRefs2="a3 a4" order="S"/><bond id="a1_a16" atomRefs2="a1 a16" order="S"/><bond id="a13_a22" atomRefs2="a13 a22" order="S"/><bond id="a5_a6" atomRefs2="a5 a6" order="S"/><bond id="a2_a7" atomRefs2="a2 a7" order="D"/><bond id="a1_a6" atomRefs2="a1 a6" order="S"/></bondArray></molecule><molecule id="m1_sub2"><atomArray><atom id="a14" elementType="Cl" formalCharge="-1" hydrogenCount="0"><label value="Cl" dictRef="cmlDict:locant"/></atom></atomArray></molecule></molecule></cml>