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73b4da2a44
* New tests for speical query atoms and atropisomers * fixed error, and used unique_ptrs * Removed test that makes GraphMol depend on GenericGroups * More to remove GraphMol dependency on GenericGroups
2 lines
769 B
XML
2 lines
769 B
XML
<?xml version="1.0" encoding="utf-8"?>
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<cml xmlns="http://www.chemaxon.com" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.chemaxon.com http://www.chemaxon.com/marvin/schema/mrvSchema_20_20_0.xsd"><MDocument><MChemicalStruct><molecule molID="m1"><atomArray><atom id="a1" elementType="C" x2="0.562846" y2="4.0825"/><atom id="a2" elementType="C" x2="-0.770833" y2="3.3125"/><atom id="a3" elementType="C" x2="-2.10451" y2="4.0825"/><atom id="a4" elementType="Br" x2="-0.770833" y2="1.7725"/></atomArray><bondArray><bond id="b1" atomRefs2="a2 a1" order="1"><bondStereo>W</bondStereo></bond><bond id="b2" atomRefs2="a2 a3" order="1"/><bond id="b3" atomRefs2="a2 a4" order="1"/></bondArray></molecule></MChemicalStruct></MDocument></cml> |