File: NewChiralTest.mrv.nosan.expected.mrv

package info (click to toggle)
rdkit 202503.1-5
  • links: PTS, VCS
  • area: main
  • in suites: forky, 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 (2 lines) | stat: -rw-r--r-- 1,800 bytes parent folder | download | duplicates (10)
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><molecule molID="m1"><atomArray><atom id="a1" elementType="C" x2="-4.62" y2="0.00000"/><atom id="a2" elementType="C" x2="-3.08" y2="0.00000"/><atom id="a3" elementType="C" x2="-2.31" y2="1.3337"/><atom id="a4" elementType="C" x2="-0.77" y2="1.3337"/><atom id="a5" elementType="C" x2="0.00000" y2="0.00000"/><atom id="a6" elementType="C" x2="0.77" y2="1.3337"/><atom id="a7" elementType="C" x2="2.31" y2="1.3337"/><atom id="a8" elementType="C" x2="3.08" y2="0.00000"/><atom id="a9" elementType="Cl" x2="4.62" y2="0.00000"/><atom id="a10" elementType="C" x2="2.31" y2="-1.3337"/><atom id="a11" elementType="C" x2="0.77" y2="-1.3337"/><atom id="a12" elementType="C" x2="-0.77" y2="-1.3337"/><atom id="a13" elementType="C" x2="-2.31" y2="-1.3337"/></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="a3 a4" order="1"/><bond id="b4" atomRefs2="a5 a4" order="1"><bondStereo>H</bondStereo></bond><bond id="b5" atomRefs2="a5 a6" order="1"/><bond id="b6" atomRefs2="a6 a7" order="1"/><bond id="b7" atomRefs2="a8 a7" order="1"/><bond id="b8" atomRefs2="a8 a9" order="1"><bondStereo>H</bondStereo></bond><bond id="b9" atomRefs2="a8 a10" order="1"/><bond id="b10" atomRefs2="a10 a11" order="1"/><bond id="b11" atomRefs2="a5 a11" order="1"/><bond id="b12" atomRefs2="a5 a12" order="1"/><bond id="b13" atomRefs2="a12 a13" order="1"/><bond id="b14" atomRefs2="a2 a13" order="1"/></bondArray></molecule></MChemicalStruct></MDocument></cml>