Example 11
Approximate 3D graphical representations
(This is just an illustrative and approximate 3D-like view of the molecule)
Chimeral - spectra
  Â
Source code
<document>
     <cml title="caffeine" id="cml_caffeine_karne">
          <molecule title="caffeine" id="mol_caffeine_karne">
               <formula>C8 H10 N4 O2</formula>
               <string title="CAS">58-08-2</string>
               <string title="ACX">I1001269</string>
               <string title="DOT">UN 1544</string>
               <string title="RTECS">EV6475000</string>
               <float title="molecule weight">194.19</float>
               <float title="melting point" units="degC">238</float>
               <float title="specific gravity">1.23</float>
               <string title="water solubility" units="g/100 mL" convention="g per 100 mL at 23 degC">1-5</string>
               <string title="comments">White powder or white glistening needles usually melted together. LIGHT SENSITIVE</string>
               <list title="alternate names">
                    <string title="name">1,3,7-Trimethylxanthine</string>
                    <string title="name">3,7-dihydro-1,3,7-trimethyl-1H-Purine-2,6-dione</string>
                    <string title="name">1,3,7-Trimethyl-2,6-dioxopurine</string>
                    <string title="name">7-Methyltheophylline</string>
                    <string title="name">Alert-Pep</string>
                    <string title="name">Cafeina</string>
                    <string title="name">Cafipel</string>
                    <string title="name">Guaranine</string>
                    <string title="name">Koffein</string>
                    <string title="name">Mateina</string>
                    <string title="name">Methyltheobromine</string>
                    <string title="name">No-Doz</string>
                    <string title="name">Refresh'n</string>
                    <string title="name">Stim</string>
                    <string title="name">Theine</string>
                    <string title="name">1-methyltheobromine</string>
                    <string title="name">methyltheobromide</string>
                    <string title="name">eldiatric c</string>
                    <string title="name">organex</string>
                    <string title="name">1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine</string>
                    <string title="name">caffenium</string>
               </list>
               <atomArray>
                    <atom id="caffeine_karne_a_1">
                         <float builtin="x3" units="A">-2.8709</float>
                         <float builtin="y3" units="A">-1.0499</float>
                         <float builtin="z3" units="A">0.1718</float>
                         <string builtin="elementType">C</string>
                    </atom>
                    <atom id="caffeine_karne_a_2">
                         <float builtin="x3" units="A">-2.9099</float>
                         <float builtin="y3" units="A">0.2747</float>
                         <float builtin="z3" units="A">0.1062</float>
                         <string builtin="elementType">N</string>
                    </atom>
                    <atom id="caffeine_karne_a_3">
                         <float builtin="x3" units="A">-1.8026</float>
                         <float builtin="y3" units="A">0.9662</float>
                         <float builtin="z3" units="A">-0.1184</float>
                         <string builtin="elementType">C</string>
                    </atom>
                    <atom id="caffeine_karne_a_4">
                         <float builtin="x3" units="A">-0.6411</float>
                         <float builtin="y3" units="A">0.2954</float>
                         <float builtin="z3" units="A">-0.2316</float>
                         <string builtin="elementType">C</string>
                    </atom>
                    <atom id="caffeine_karne_a_5">
                         <float builtin="x3" units="A">-0.6549</float>
                         <float builtin="y3" units="A">-1.0889</float>
                         <float builtin="z3" units="A">-0.1279</float>
                         <string builtin="elementType">C</string>
                    </atom>
                    <atom id="caffeine_karne_a_6">
                         <float builtin="x3" units="A">-1.7352</float>
                         <float builtin="y3" units="A">-1.7187</float>
                         <float builtin="z3" units="A">0.0624</float>
                         <string builtin="elementType">N</string>
                    </atom>
                    <atom id="caffeine_karne_a_7">
                         <float builtin="x3" units="A">0.6052</float>
                         <float builtin="y3" units="A">0.7432</float>
                         <float builtin="z3" units="A">-0.4434</float>
                         <string builtin="elementType">N</string>
                    </atom>
                    <atom id="caffeine_karne_a_8">
                         <float builtin="x3" units="A">1.2863</float>
                         <float builtin="y3" units="A">-0.4175</float>
                         <float builtin="z3" units="A">-0.4514</float>
                         <string builtin="elementType">C</string>
                    </atom>
                    <atom id="caffeine_karne_a_9">
                         <float builtin="x3" units="A">0.5994</float>
                         <float builtin="y3" units="A">-1.5633</float>
                         <float builtin="z3" units="A">-0.2698</float>
                         <string builtin="elementType">N</string>
                    </atom>
                    <atom id="caffeine_karne_a_10">
                         <float builtin="x3" units="A">1.0875</float>
                         <float builtin="y3" units="A">2.0867</float>
                         <float builtin="z3" units="A">-0.6139</float>
                         <string builtin="elementType">C</string>
                    </atom>
                    <atom id="caffeine_karne_a_11">
                         <float builtin="x3" units="A">-1.8349</float>
                         <float builtin="y3" units="A">2.1699</float>
                         <float builtin="z3" units="A">-0.2205</float>
                         <string builtin="elementType">O</string>
                    </atom>
                    <atom id="caffeine_karne_a_12">
                         <float builtin="x3" units="A">-4.2178</float>
                         <float builtin="y3" units="A">0.9810</float>
                         <float builtin="z3" units="A">0.2003</float>
                         <string builtin="elementType">C</string>
                    </atom>
                    <atom id="caffeine_karne_a_13">
                         <float builtin="x3" units="A">-3.8944</float>
                         <float builtin="y3" units="A">-1.6746</float>
                         <float builtin="z3" units="A">0.3323</float>
                         <string builtin="elementType">O</string>
                    </atom>
                    <atom id="caffeine_karne_a_14">
                         <float builtin="x3" units="A">-1.6764</float>
                         <float builtin="y3" units="A">-3.1997</float>
                         <float builtin="z3" units="A">0.1458</float>
                         <string builtin="elementType">C</string>
                    </atom>
                    <atom id="caffeine_karne_a_15">
                         <float builtin="x3" units="A">2.3776</float>
                         <float builtin="y3" units="A">-0.4481</float>
                         <float builtin="z3" units="A">-0.6036</float>
                         <string builtin="elementType">H</string>
                    </atom>
                    <atom id="caffeine_karne_a_16">
                         <float builtin="x3" units="A">2.1902</float>
                         <float builtin="y3" units="A">2.0944</float>
                         <float builtin="z3" units="A">-0.7699</float>
                         <string builtin="elementType">H</string>
                    </atom>
                    <atom id="caffeine_karne_a_17">
                         <float builtin="x3" units="A">0.6074</float>
                         <float builtin="y3" units="A">2.5547</float>
                         <float builtin="z3" units="A">-1.5032</float>
                         <string builtin="elementType">H</string>
                    </atom>
                    <atom id="caffeine_karne_a_18">
                         <float builtin="x3" units="A">0.8606</float>
                         <float builtin="y3" units="A">2.6915</float>
                         <float builtin="z3" units="A">0.2934</float>
                         <string builtin="elementType">H</string>
                    </atom>
                    <atom id="caffeine_karne_a_19">
                         <float builtin="x3" units="A">-4.0942</float>
                         <float builtin="y3" units="A">2.0097</float>
                         <float builtin="z3" units="A">0.6091</float>
                         <string builtin="elementType">H</string>
                    </atom>
                    <atom id="caffeine_karne_a_20">
                         <float builtin="x3" units="A">-4.6699</float>
                         <float builtin="y3" units="A">1.0338</float>
                         <float builtin="z3" units="A">-0.8167</float>
                         <string builtin="elementType">H</string>
                    </atom>
                    <atom id="caffeine_karne_a_21">
                         <float builtin="x3" units="A">-4.9101</float>
                         <float builtin="y3" units="A">0.4518</float>
                         <float builtin="z3" units="A">0.8943</float>
                         <string builtin="elementType">H</string>
                    </atom>
                    <atom id="caffeine_karne_a_22">
                         <float builtin="x3" units="A">-2.3049</float>
                         <float builtin="y3" units="A">-3.6334</float>
                         <float builtin="z3" units="A">-0.6659</float>
                         <string builtin="elementType">H</string>
                    </atom>
                    <atom id="caffeine_karne_a_23">
                         <float builtin="x3" units="A">-0.6444</float>
                         <float builtin="y3" units="A">-3.6030</float>
                         <float builtin="z3" units="A">0.0359</float>
                         <string builtin="elementType">H</string>
                    </atom>
                    <atom id="caffeine_karne_a_24">
                         <float builtin="x3" units="A">-2.0682</float>
                         <float builtin="y3" units="A">-3.5218</float>
                         <float builtin="z3" units="A">1.1381</float>
                         <string builtin="elementType">H</string>
                    </atom>
               </atomArray>
               <bondArray>
                    <bond id="caffeine_karne_b_1">
                         <string builtin="atomRef">caffeine_karne_a_1</string>
                         <string builtin="atomRef">caffeine_karne_a_2</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_2">
                         <string builtin="atomRef">caffeine_karne_a_1</string>
                         <string builtin="atomRef">caffeine_karne_a_6</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_3">
                         <string builtin="atomRef">caffeine_karne_a_1</string>
                         <string builtin="atomRef">caffeine_karne_a_13</string>
                         <string builtin="order" convention="MDL">2</string>
                    </bond>
                    <bond id="caffeine_karne_b_4">
                         <string builtin="atomRef">caffeine_karne_a_2</string>
                         <string builtin="atomRef">caffeine_karne_a_3</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_5">
                         <string builtin="atomRef">caffeine_karne_a_2</string>
                         <string builtin="atomRef">caffeine_karne_a_12</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_6">
                         <string builtin="atomRef">caffeine_karne_a_3</string>
                         <string builtin="atomRef">caffeine_karne_a_4</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_7">
                         <string builtin="atomRef">caffeine_karne_a_3</string>
                         <string builtin="atomRef">caffeine_karne_a_11</string>
                         <string builtin="order" convention="MDL">2</string>
                    </bond>
                    <bond id="caffeine_karne_b_8">
                         <string builtin="atomRef">caffeine_karne_a_4</string>
                         <string builtin="atomRef">caffeine_karne_a_5</string>
                         <string builtin="order" convention="MDL">2</string>
                    </bond>
                    <bond id="caffeine_karne_b_9">
                         <string builtin="atomRef">caffeine_karne_a_4</string>
                         <string builtin="atomRef">caffeine_karne_a_7</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_10">
                         <string builtin="atomRef">caffeine_karne_a_5</string>
                         <string builtin="atomRef">caffeine_karne_a_6</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_11">
                         <string builtin="atomRef">caffeine_karne_a_5</string>
                         <string builtin="atomRef">caffeine_karne_a_9</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_12">
                         <string builtin="atomRef">caffeine_karne_a_6</string>
                         <string builtin="atomRef">caffeine_karne_a_14</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_13">
                         <string builtin="atomRef">caffeine_karne_a_7</string>
                         <string builtin="atomRef">caffeine_karne_a_8</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_14">
                         <string builtin="atomRef">caffeine_karne_a_7</string>
                         <string builtin="atomRef">caffeine_karne_a_10</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_15">
                         <string builtin="atomRef">caffeine_karne_a_8</string>
                         <string builtin="atomRef">caffeine_karne_a_9</string>
                         <string builtin="order" convention="MDL">2</string>
                    </bond>
                    <bond id="caffeine_karne_b_16">
                         <string builtin="atomRef">caffeine_karne_a_8</string>
                         <string builtin="atomRef">caffeine_karne_a_15</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_17">
                         <string builtin="atomRef">caffeine_karne_a_10</string>
                         <string builtin="atomRef">caffeine_karne_a_16</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_18">
                         <string builtin="atomRef">caffeine_karne_a_10</string>
                         <string builtin="atomRef">caffeine_karne_a_17</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_19">
                         <string builtin="atomRef">caffeine_karne_a_10</string>
                         <string builtin="atomRef">caffeine_karne_a_18</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_20">
                         <string builtin="atomRef">caffeine_karne_a_12</string>
                         <string builtin="atomRef">caffeine_karne_a_19</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_21">
                         <string builtin="atomRef">caffeine_karne_a_12</string>
                         <string builtin="atomRef">caffeine_karne_a_20</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_22">
                         <string builtin="atomRef">caffeine_karne_a_12</string>
                         <string builtin="atomRef">caffeine_karne_a_21</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_23">
                         <string builtin="atomRef">caffeine_karne_a_14</string>
                         <string builtin="atomRef">caffeine_karne_a_22</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_24">
                         <string builtin="atomRef">caffeine_karne_a_14</string>
                         <string builtin="atomRef">caffeine_karne_a_23</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="caffeine_karne_b_25">
                         <string builtin="atomRef">caffeine_karne_a_14</string>
                         <string builtin="atomRef">caffeine_karne_a_24</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
               </bondArray>
          </molecule>
          <chimeral:spectrum title="Caffeine" id="spect_caffeine_ms_1" convention="JCAMP-DX= 4.24" Surfns:chimeral="http://www.ch.ic.ac.uk/chimeral/" >
               <string title="datatype">MASS SPECTRUM</string>
               <string title="EPA">250547</string>
               <string title="origin">Virginia Division of Forensic Science</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">14</float>
               <float title="lastx" convention="M/Z">197</float>
               <float title="xfactor">1</float>
               <float title="firsty" convention="RELATIVE ABUNDANCE">70</float>
               <float title="miny" convention="RELATIVE ABUNDANCE">10</float>
               <float title="maxy" convention="RELATIVE ABUNDANCE">9999</float>
               <float title="yfactor">1</float>
               <float title="npoints">104</float>
               <list title="peak table" convention="(XY..XY)">
                    <coordinate2 id="c_ms_1">14, 70</coordinate2>
                    <coordinate2 id="c_ms_2">15, 840</coordinate2>
                    <coordinate2 id="c_ms_3">16, 50</coordinate2>
                    <coordinate2 id="c_ms_4">17, 40</coordinate2>
                    <coordinate2 id="c_ms_5">18, 60</coordinate2>
                    <coordinate2 id="c_ms_6">20, 10</coordinate2>
                    <coordinate2 id="c_ms_7">25, 10</coordinate2>
                    <coordinate2 id="c_ms_8">26, 50</coordinate2>
                    <coordinate2 id="c_ms_9">27, 150</coordinate2>
                    <coordinate2 id="c_ms_10">28, 900</coordinate2>
                    <coordinate2 id="c_ms_11">29, 150</coordinate2>
                    <coordinate2 id="c_ms_12">30, 40</coordinate2>
                    <coordinate2 id="c_ms_13">31, 10</coordinate2>
                    <coordinate2 id="c_ms_14">32, 150</coordinate2>
                    <coordinate2 id="c_ms_15">34, 10</coordinate2>
                    <coordinate2 id="c_ms_16">38, 120</coordinate2>
                    <coordinate2 id="c_ms_17">39, 190</coordinate2>
                    <coordinate2 id="c_ms_18">40, 680</coordinate2>
                    <coordinate2 id="c_ms_19">41, 580</coordinate2>
                    <coordinate2 id="c_ms_20">42, 1241</coordinate2>
                    <coordinate2 id="c_ms_21">43, 60</coordinate2>
                    <coordinate2 id="c_ms_22">44, 10</coordinate2>
                    <coordinate2 id="c_ms_23">45, 10</coordinate2>
                    <coordinate2 id="c_ms_24">50, 10</coordinate2>
                    <coordinate2 id="c_ms_25">51, 130</coordinate2>
                    <coordinate2 id="c_ms_26">52, 350</coordinate2>
                    <coordinate2 id="c_ms_27">53, 470</coordinate2>
                    <coordinate2 id="c_ms_28">54, 570</coordinate2>
                    <coordinate2 id="c_ms_29">55, 3383</coordinate2>
                    <coordinate2 id="c_ms_30">56, 730</coordinate2>
                    <coordinate2 id="c_ms_31">57, 110</coordinate2>
                    <coordinate2 id="c_ms_32">58, 140</coordinate2>
                    <coordinate2 id="c_ms_33">59, 10</coordinate2>
                    <coordinate2 id="c_ms_34">62, 10</coordinate2>
                    <coordinate2 id="c_ms_35">63, 10</coordinate2>
                    <coordinate2 id="c_ms_36">64, 30</coordinate2>
                    <coordinate2 id="c_ms_37">65, 120</coordinate2>
                    <coordinate2 id="c_ms_38">66, 640</coordinate2>
                    <coordinate2 id="c_ms_39">67, 4153</coordinate2>
                    <coordinate2 id="c_ms_40">68, 450</coordinate2>
                    <coordinate2 id="c_ms_41">69, 170</coordinate2>
                    <coordinate2 id="c_ms_42">70, 430</coordinate2>
                    <coordinate2 id="c_ms_43">71, 10</coordinate2>
                    <coordinate2 id="c_ms_44">72, 10</coordinate2>
                    <coordinate2 id="c_ms_45">76, 10</coordinate2>
                    <coordinate2 id="c_ms_46">77, 70</coordinate2>
                    <coordinate2 id="c_ms_47">78, 70</coordinate2>
                    <coordinate2 id="c_ms_48">79, 120</coordinate2>
                    <coordinate2 id="c_ms_49">80, 230</coordinate2>
                    <coordinate2 id="c_ms_50">81, 740</coordinate2>
                    <coordinate2 id="c_ms_51">82, 2742</coordinate2>
                    <coordinate2 id="c_ms_52">83, 330</coordinate2>
                    <coordinate2 id="c_ms_53">85, 10</coordinate2>
                    <coordinate2 id="c_ms_54">91, 10</coordinate2>
                    <coordinate2 id="c_ms_55">92, 20</coordinate2>
                    <coordinate2 id="c_ms_56">93, 60</coordinate2>
                    <coordinate2 id="c_ms_57">94, 390</coordinate2>
                    <coordinate2 id="c_ms_58">95, 130</coordinate2>
                    <coordinate2 id="c_ms_59">96, 60</coordinate2>
                    <coordinate2 id="c_ms_60">97, 210</coordinate2>
                    <coordinate2 id="c_ms_61">104, 10</coordinate2>
                    <coordinate2 id="c_ms_62">105, 10</coordinate2>
                    <coordinate2 id="c_ms_63">106, 20</coordinate2>
                    <coordinate2 id="c_ms_64">107, 70</coordinate2>
                    <coordinate2 id="c_ms_65">109, 5935</coordinate2>
                    <coordinate2 id="c_ms_66">110, 750</coordinate2>
                    <coordinate2 id="c_ms_67">111, 120</coordinate2>
                    <coordinate2 id="c_ms_68">112, 10</coordinate2>
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               <string title="origin">INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS</string>
               <string title="owner">INEP CP RAS, NIST OSRD</string>
               <string title="xunits">Wavelength (nm)</string>
               <string title="yunits">Logarithm epsilon</string>
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               <float title="lastx" convention="Wavelength (nm)">295.5418</float>
               <float title="xfactor">1.000000</float>
               <float title="yfactor">1.000000</float>
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          <chimeral:spectrum title="Caffeine" id="spect_caffeine_ir_1" convention="JCAMP-DX= 4.24" Surfns:chimeral="http://www.ch.ic.ac.uk/chimeral/" >
               <string title="datatype">INFRARED SPECTRUM</string>
               <string title="origin">Sadtler Research Labs Under US-EPA Contract</string>
               <string title="owner">NIST Standard Reference Data Program</string>
               <string title="source">No.1103 (EPA Vapor Library)</string>
               <string title="xunits">1/CM</string>
               <string title="yunits">ABSORBANCE</string>
               <float title="firstx" convention="1/CM">450.0</float>
               <float title="lastx" convention="1/CM">3966.0</float>
               <float title="deltax" convention="1/CM">4.0</float>
               <float title="xfactor">1.0</float>
               <float title="firsty" convention="ABSORBANCE">0.004489</float>
               <float title="yfactor">0.000149628</float>
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</document>
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