1 2
|
<?xml version="1.0" encoding="utf-8"?>
<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><reaction><reactantList><molecule molID="m1"><atomArray><atom id="a1" elementType="C" x2="0.6757" y2="-0.8003"/><atom id="a2" elementType="C" x2="1.0897" y2="-1.0393"/><atom id="a3" elementType="C" x2="1.504" y2="-0.8003"/><atom id="a4" elementType="C" x2="1.9183" y2="-1.0393"/><atom id="a5" elementType="Cl" x2="0.2613" y2="-1.0393"/></atomArray><bondArray><bond id="b1" atomRefs2="a1 a2" order="2"/><bond id="b2" atomRefs2="a2 a3" order="1"/><bond id="b3" atomRefs2="a3 a4" order="2"/><bond id="b4" atomRefs2="a1 a5" order="1"/></bondArray></molecule><molecule molID="m2"><atomArray><atom id="a6" elementType="C" x2="3.6693" y2="-0.248"/><atom id="a7" elementType="C" x2="3.6693" y2="-0.7263"/><atom id="a8" elementType="C" x2="3.255" y2="-0.0087"/><atom id="a9" elementType="O" x2="3.255" y2="-0.9653"/><atom id="a10" elementType="O" x2="4.0833" y2="-0.9653"/><atom id="a11" elementType="C" x2="4.0833" y2="-1.4437"/><atom id="a12" elementType="R" x2="4.4977" y2="-1.683" sgroupRef="sg1"/></atomArray><bondArray><bond id="b5" atomRefs2="a6 a7" order="1"/><bond id="b6" atomRefs2="a6 a8" order="2"/><bond id="b7" atomRefs2="a7 a9" order="2"/><bond id="b8" atomRefs2="a7 a10" order="1"/><bond id="b9" atomRefs2="a10 a11" order="1"/><bond id="b10" atomRefs2="a11 a12" order="1"/></bondArray><molecule molID="m3" id="sg1" role="SuperatomSgroup" title="CF3"><atomArray><atom id="a13" elementType="C" x2="4.4977" y2="-1.683" sgroupAttachmentPoint="1"/><atom id="a14" elementType="F" x2="4.1593" y2="-2.0213"/><atom id="a15" elementType="F" x2="4.8357" y2="-2.0213"/><atom id="a16" elementType="F" x2="4.8357" y2="-1.345"/></atomArray><bondArray><bond id="b11" atomRefs2="a13 a14" order="1"/><bond id="b12" atomRefs2="a13 a15" order="1"/><bond id="b13" atomRefs2="a13 a16" order="1"/></bondArray><AttachmentPointArray><attachmentPoint atom="a13" order="1" bond="b10"/></AttachmentPointArray></molecule></molecule></reactantList><productList><molecule molID="m4"><atomArray><atom id="a17" elementType="C" x2="6.9843" y2="-1.015"/><atom id="a18" elementType="C" x2="6.9843" y2="-1.4933"/><atom id="a19" elementType="C" x2="7.3987" y2="-1.7327"/><atom id="a20" elementType="C" x2="7.813" y2="-1.4933"/><atom id="a21" elementType="C" x2="7.813" y2="-1.015"/><atom id="a22" elementType="C" x2="7.3987" y2="-0.776"/><atom id="a23" elementType="C" x2="8.227" y2="-0.776"/><atom id="a24" elementType="O" x2="8.227" y2="-0.2977"/><atom id="a25" elementType="O" x2="8.6413" y2="-1.015"/><atom id="a26" elementType="C" x2="9.0557" y2="-0.776"/><atom id="a27" elementType="R" x2="9.47" y2="-1.015" sgroupRef="sg2"/></atomArray><bondArray><bond id="b14" atomRefs2="a17 a18" order="1"/><bond id="b15" atomRefs2="a18 a19" order="2"/><bond id="b16" atomRefs2="a19 a20" order="1"/><bond id="b17" atomRefs2="a20 a21" order="1"/><bond id="b18" atomRefs2="a21 a22" order="1"/><bond id="b19" atomRefs2="a22 a17" order="1"/><bond id="b20" atomRefs2="a21 a23" order="1"><bondStereo>H</bondStereo></bond><bond id="b21" atomRefs2="a23 a24" order="2"/><bond id="b22" atomRefs2="a23 a25" order="1"/><bond id="b23" atomRefs2="a25 a26" order="1"/><bond id="b24" atomRefs2="a26 a27" order="1"/></bondArray><molecule molID="m5" id="sg2" role="SuperatomSgroup" title="CF3"><atomArray><atom id="a28" elementType="C" x2="9.47" y2="-1.015" sgroupAttachmentPoint="1"/><atom id="a29" elementType="F" x2="9.709" y2="-0.6007"/><atom id="a30" elementType="F" x2="9.2307" y2="-1.4293"/><atom id="a31" elementType="F" x2="9.8843" y2="-1.254"/></atomArray><bondArray><bond id="b25" atomRefs2="a28 a29" order="1"/><bond id="b26" atomRefs2="a28 a30" order="1"/><bond id="b27" atomRefs2="a28 a31" order="1"/></bondArray><AttachmentPointArray><attachmentPoint atom="a28" order="1" bond="b24"/></AttachmentPointArray></molecule></molecule></productList><arrow type="DEFAULT" x1="4.9977" y1="-0.930525" x2="6.4843" y2="-0.930525"/></reaction></MChemicalStruct><MReactionSign id="o1" toptions="NOROT" fontScale="14.0" halign="CENTER" valign="CENTER" autoSize="true"><Field name="text">{D font=SansSerif,size=18,bold}+</Field><MPoint x="2.58665" y="-0.882825"/><MPoint x="3.58665" y="-0.882825"/><MPoint x="3.58665" y="0.117175"/><MPoint x="2.58665" y="0.117175"/></MReactionSign></MDocument></cml>
|