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Example 10



Approximate 3D graphical representations
(This is just an illustrative and approximate 3D-like view of the molecule)
urea - atoms as 3D circles
SVG version


Chimeral - spectra

 
Urea - MASS SPECTRUM
SVG version


Source code


<document>
     <cml title="urea" id="cml_urea_karne">
          <molecule title="urea" id="mol_urea_karne">
               <formula>C H4 N2 O</formula>
               <string title="CAS">57-13-6</string>
               <float title="molecular weight">60.06</float>
               <atomArray>
                    <atom id="urea_karne_a_1">
                         <float builtin="x3" units="A">0.8677</float>
                         <float builtin="y3" units="A">0.9897</float>
                         <float builtin="z3" units="A">0.0065</float>
                         <string builtin="elementType">N</string>
                    </atom>
                    <atom id="urea_karne_a_2">
                         <float builtin="x3" units="A">2.0602</float>
                         <float builtin="y3" units="A">1.7285</float>
                         <float builtin="z3" units="A">0.0810</float>
                         <string builtin="elementType">C</string>
                    </atom>
                    <atom id="urea_karne_a_3">
                         <float builtin="x3" units="A">3.2925</float>
                         <float builtin="y3" units="A">1.0548</float>
                         <float builtin="z3" units="A">0.1093</float>
                         <string builtin="elementType">N</string>
                    </atom>
                    <atom id="urea_karne_a_4">
                         <float builtin="x3" units="A">2.0250</float>
                         <float builtin="y3" units="A">2.9598</float>
                         <float builtin="z3" units="A">0.1192</float>
                         <string builtin="elementType">O</string>
                    </atom>
                    <atom id="urea_karne_a_5">
                         <float builtin="x3" units="A">0.0000</float>
                         <float builtin="y3" units="A">1.4665</float>
                         <float builtin="z3" units="A">0.0095</float>
                         <string builtin="elementType">H</string>
                    </atom>
                    <atom id="urea_karne_a_6">
                         <float builtin="x3" units="A">0.8675</float>
                         <float builtin="y3" units="A">0.0000</float>
                         <float builtin="z3" units="A">0.0000</float>
                         <string builtin="elementType">H</string>
                    </atom>
                    <atom id="urea_karne_a_7">
                         <float builtin="x3" units="A">3.3478</float>
                         <float builtin="y3" units="A">0.0679</float>
                         <float builtin="z3" units="A">0.0607</float>
                         <string builtin="elementType">H</string>
                    </atom>
                    <atom id="urea_karne_a_8">
                         <float builtin="x3" units="A">4.1324</float>
                         <float builtin="y3" units="A">1.5785</float>
                         <float builtin="z3" units="A">0.1411</float>
                         <string builtin="elementType">H</string>
                    </atom>
               </atomArray>
               <bondArray>
                    <bond id="urea_karne_b_1">
                         <string builtin="atomRef">urea_karne_a_1</string>
                         <string builtin="atomRef">urea_karne_a_2</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="urea_karne_b_2">
                         <string builtin="atomRef">urea_karne_a_1</string>
                         <string builtin="atomRef">urea_karne_a_5</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="urea_karne_b_3">
                         <string builtin="atomRef">urea_karne_a_1</string>
                         <string builtin="atomRef">urea_karne_a_6</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="urea_karne_b_4">
                         <string builtin="atomRef">urea_karne_a_2</string>
                         <string builtin="atomRef">urea_karne_a_3</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="urea_karne_b_5">
                         <string builtin="atomRef">urea_karne_a_2</string>
                         <string builtin="atomRef">urea_karne_a_4</string>
                         <string builtin="order" convention="MDL">2</string>
                    </bond>
                    <bond id="urea_karne_b_6">
                         <string builtin="atomRef">urea_karne_a_3</string>
                         <string builtin="atomRef">urea_karne_a_7</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="urea_karne_b_7">
                         <string builtin="atomRef">urea_karne_a_3</string>
                         <string builtin="atomRef">urea_karne_a_8</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
               </bondArray>
          </molecule>
          <chimeral:spectrum title="Urea" id="spect_urea_ms_1" convention="JCAMP-DX= " xmlns:chimeral="http://www.ch.ic.ac.uk/chimeral/" >
               <string title="datatype">MASS SPECTRUM</string>
               <string title="EPA">229591</string>
               <string title="origin">Japan AIST/NIMC Database- Spectrum MS-NW-6843</string>
               <string title="owner">NIST Mass Spectrometry Data Center</string>
               <string title="xunits">M/Z</string>
               <string title="yunits">RELATIVE ABUNDANCE</string>
               <float title="firstx" convention="M/Z">12</float>
               <float title="lastx" convention="M/Z">62</float>
               <float title="xfactor">1</float>
               <float title="firsty" convention="RELATIVE ABUNDANCE">40</float>
               <float title="miny" convention="RELATIVE ABUNDANCE">20</float>
               <float title="maxy" convention="RELATIVE ABUNDANCE">9999</float>
               <float title="yfactor">1</float>
               <float title="npoints">26</float>
               <list title="peak table" convention="(XY..XY)">
                    <coordinate2 id="urea_ms_c_1">12, 40</coordinate2>
                    <coordinate2 id="urea_ms_c_2">13, 90</coordinate2>
                    <coordinate2 id="urea_ms_c_3">14, 40</coordinate2>
                    <coordinate2 id="urea_ms_c_4">15, 119</coordinate2>
                    <coordinate2 id="urea_ms_c_5">16, 1729</coordinate2>
                    <coordinate2 id="urea_ms_c_6">17, 9999</coordinate2>
                    <coordinate2 id="urea_ms_c_7">18, 259</coordinate2>
                    <coordinate2 id="urea_ms_c_8">21, 40</coordinate2>
                    <coordinate2 id="urea_ms_c_9">22, 60</coordinate2>
                    <coordinate2 id="urea_ms_c_10">26, 50</coordinate2>
                    <coordinate2 id="urea_ms_c_11">27, 189</coordinate2>
                    <coordinate2 id="urea_ms_c_12">28, 429</coordinate2>
                    <coordinate2 id="urea_ms_c_13">29, 349</coordinate2>
                    <coordinate2 id="urea_ms_c_14">30, 109</coordinate2>
                    <coordinate2 id="urea_ms_c_15">31, 339</coordinate2>
                    <coordinate2 id="urea_ms_c_16">32, 20</coordinate2>
                    <coordinate2 id="urea_ms_c_17">40, 20</coordinate2>
                    <coordinate2 id="urea_ms_c_18">41, 179</coordinate2>
                    <coordinate2 id="urea_ms_c_19">42, 419</coordinate2>
                    <coordinate2 id="urea_ms_c_20">43, 1569</coordinate2>
                    <coordinate2 id="urea_ms_c_21">44, 8079</coordinate2>
                    <coordinate2 id="urea_ms_c_22">45, 159</coordinate2>
                    <coordinate2 id="urea_ms_c_23">46, 20</coordinate2>
                    <coordinate2 id="urea_ms_c_24">60, 9269</coordinate2>
                    <coordinate2 id="urea_ms_c_25">61, 209</coordinate2>
                    <coordinate2 id="urea_ms_c_26">62, 30</coordinate2>
               </list>
          </chimeral:spectrum>
     </cml>
</document>