File: mrtx1719_atrop3.mrv

package info (click to toggle)
rdkit 202503.1-5
  • links: PTS, VCS
  • area: main
  • in suites: sid
  • size: 220,160 kB
  • sloc: cpp: 399,240; python: 77,453; ansic: 25,517; java: 8,173; javascript: 4,005; sql: 2,389; yacc: 1,565; lex: 1,263; cs: 1,081; makefile: 580; xml: 229; fortran: 183; sh: 105
file content (1 line) | stat: -rw-r--r-- 7,752 bytes parent folder | download | duplicates (4) 
1
 
<cml xmlns="http://www.chemaxon.com" version="ChemAxon file format v20.20.0, generated by vunknown" 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" absStereo="true"><atomArray><atom id="a1" elementType="Cl" x2="0.47101194652909784" y2="-4.049246579554551" lonePair="3"/><atom id="a2" elementType="F" x2="0.48295993090399364" y2="-0.9689068579017113" lonePair="3"/><atom id="a3" elementType="O" x2="-4.8641364513736205" y2="-4.028710981410199" lonePair="2"/><atom id="a4" elementType="O" x2="6.182895226752751" y2="0.8623084348069373" lonePair="2"/><atom id="a5" elementType="N" x2="-3.4210439635932293" y2="1.4910711125358318" lonePair="1"/><atom id="a6" elementType="N" x2="-2.9395775307360976" y2="2.9543258239488592" lonePair="1"/><atom id="a7" elementType="N" x2="5.62843407685524" y2="3.471822897186536" lonePair="1"/><atom id="a8" elementType="N" x2="4.597733737264614" y2="4.616402462850388" lonePair="1"/><atom id="a9" elementType="N" x2="2.5367064325950777" y2="6.905561594178092" lonePair="1"/><atom id="a10" elementType="N" x2="-6.182895226752751" y2="-0.17361914794770547" lonePair="1"/><atom id="a11" elementType="C" x2="-4.86992375630521" y2="-5.569067529492475"/><atom id="a12" elementType="C" x2="-5.6450492426265795" y2="-6.899960976502361"/><atom id="a13" elementType="C" x2="-4.10487938180016" y2="-6.905561594178092"/><atom id="a14" elementType="C" x2="-3.5272690121762875" y2="-3.2636666069051476"/><atom id="a15" elementType="C" x2="-3.5211083327329824" y2="-1.7236834333345858"/><atom id="a16" elementType="C" x2="-2.184614268047365" y2="-0.958639058829535"/><atom id="a17" elementType="C" x2="-2.1784535886040595" y2="0.5807840529734536"/><atom id="a18" elementType="C" x2="-2.1963755651664036" y2="-4.039165467738233"/><atom id="a19" elementType="C" x2="-0.929142472404011" y2="1.4815500624870868"/><atom id="a20" elementType="C" x2="0.5335521772414433" y2="0.9998969423740973"/><atom id="a21" elementType="C" x2="-0.8539075082933386" y2="-1.7341379196626197"/><atom id="a22" elementType="C" x2="-0.8596948132249288" y2="-3.2741210932331817"/><atom id="a23" elementType="C" x2="2.6153017673111894" y2="2.8312989223386036"/><atom id="a24" elementType="C" x2="1.0411548259186596" y2="2.5221448266381734"/><atom id="a25" elementType="C" x2="-1.39922098265382" y2="2.9483518317614115"/><atom id="a26" elementType="C" x2="3.6460021069018156" y2="1.6867193566747516"/><atom id="a27" elementType="C" x2="1.6070038984234933" y2="-0.1919144990217648"/><atom id="a28" elementType="C" x2="3.1738700368375707" y2="0.153270237059211"/><atom id="a29" elementType="C" x2="3.091354269748446" y2="4.2962338190543505"/><atom id="a30" elementType="C" x2="-4.852188466998724" y2="-0.948371259757359"/><atom id="a31" elementType="C" x2="-4.887659045611696" y2="1.0208059150301652"/><atom id="a32" elementType="C" x2="5.152381574417983" y2="2.006888000470789"/><atom id="a33" elementType="C" x2="2.0606539301578204" y2="5.440626697462346"/></atomArray><bondArray><bond id="b1" atomRefs2="a1 a22" order="1"/><bond id="b2" atomRefs2="a2 a21" order="1"/><bond id="b3" atomRefs2="a3 a11" order="1"/><bond id="b4" atomRefs2="a3 a14" order="1"/><bond id="b5" atomRefs2="a4 a32" order="2"/><bond id="b6" atomRefs2="a5 a6" order="1"/><bond id="b7" atomRefs2="a17 a5" order="1"><bondStereo>W</bondStereo></bond><bond id="b8" atomRefs2="a5 a31" order="1"/><bond id="b9" atomRefs2="a6 a25" order="2"/><bond id="b10" atomRefs2="a7 a8" order="1"/><bond id="b11" atomRefs2="a7 a32" order="1"/><bond id="b12" atomRefs2="a8 a29" order="2"/><bond id="b13" atomRefs2="a9 a33" order="1"/><bond id="b14" atomRefs2="a10 a30" order="3"/><bond id="b15" atomRefs2="a11 a12" order="1"/><bond id="b16" atomRefs2="a11 a13" order="1"/><bond id="b17" atomRefs2="a12 a13" order="1"/><bond id="b18" atomRefs2="a14 a15" order="2"/><bond id="b19" atomRefs2="a14 a18" order="1"/><bond id="b20" atomRefs2="a16 a15" order="1"/><bond id="b21" atomRefs2="a15 a30" order="1"/><bond id="b22" atomRefs2="a16 a17" order="1"/><bond id="b23" atomRefs2="a16 a21" order="2"/><bond id="b24" atomRefs2="a17 a19" order="2"/><bond id="b25" atomRefs2="a18 a22" order="2"/><bond id="b26" atomRefs2="a19 a20" order="1"/><bond id="b27" atomRefs2="a19 a25" order="1"/><bond id="b28" atomRefs2="a20 a24" order="2"/><bond id="b29" atomRefs2="a20 a27" order="1"/><bond id="b30" atomRefs2="a21 a22" order="1"/><bond id="b31" atomRefs2="a23 a24" order="1"/><bond id="b32" atomRefs2="a23 a26" order="2"/><bond id="b33" atomRefs2="a23 a29" order="1"/><bond id="b34" atomRefs2="a26 a28" order="1"/><bond id="b35" atomRefs2="a26 a32" order="1"/><bond id="b36" atomRefs2="a27 a28" order="2"/><bond id="b37" atomRefs2="a29 a33" order="1"/></bondArray></molecule></MChemicalStruct><MElectronContainer occupation="0 0" radical="0" id="o1"><MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o2"><MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o3"><MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a1" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o4"><MElectron atomRefs="m1.a2" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a2" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o5"><MElectron atomRefs="m1.a2" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a2" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o6"><MElectron atomRefs="m1.a2" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a2" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o7"><MElectron atomRefs="m1.a3" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a3" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o8"><MElectron atomRefs="m1.a3" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a3" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o9"><MElectron atomRefs="m1.a4" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a4" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o10"><MElectron atomRefs="m1.a4" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a4" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o11"><MElectron atomRefs="m1.a5" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a5" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o12"><MElectron atomRefs="m1.a6" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a6" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o13"><MElectron atomRefs="m1.a7" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a7" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o14"><MElectron atomRefs="m1.a8" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a8" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o15"><MElectron atomRefs="m1.a9" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a9" difLoc="0.0 0.0 0.0"/></MElectronContainer><MElectronContainer occupation="0 0" radical="0" id="o16"><MElectron atomRefs="m1.a10" difLoc="0.0 0.0 0.0"/><MElectron atomRefs="m1.a10" difLoc="0.0 0.0 0.0"/></MElectronContainer></MDocument></cml>