https://chemwiki.ch.ic.ac.uk/api.php?action=feedcontributions&feedformat=atom&user=Mjw99 ChemWiki - User contributions [en] 2026-08-12T16:50:44Z User contributions MediaWiki 1.43.8 https://chemwiki.ch.ic.ac.uk/index.php?title=Sandbox&diff=1410 Sandbox 2006-04-04T14:23:06Z <p>Mjw99: </p> <hr /> <div>test<br /> <br /> &lt;jmol&gt;<br /> &lt;contents&gt;<br /> <br /> &lt;molecule title=&quot;molecule&quot; xmlns=&quot;http://www.xml-cml.org/schema/cml2/core&quot;<br /> xmlns:xsi=&quot;http://www.w3.org/2001/XMLSchema-instance&quot;<br /> xsi:schemaLocation=&quot;http://www.xml-cml.org/schema/cml2/core cmlAll.xsd&quot;&gt;<br /> &lt;atomArray&gt;<br /> &lt;atom id=&quot;C1&quot; elementType=&quot;C&quot; x3=&quot;-2.4160&quot; y3=&quot;0.6640&quot; z3=&quot;-0.5550&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1111&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H1&quot; elementType=&quot;H&quot; x3=&quot;-2.3540&quot; y3=&quot;1.6260&quot; z3=&quot;-1.0270&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1524&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C2&quot; elementType=&quot;C&quot; x3=&quot;-3.6120&quot; y3=&quot;0.0120&quot; z3=&quot;-0.5750&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2209&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H2&quot; elementType=&quot;H&quot; x3=&quot;-4.4460&quot; y3=&quot;0.4830&quot; z3=&quot;-1.0510&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1553&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C3&quot; elementType=&quot;C&quot; x3=&quot;-3.7540&quot; y3=&quot;-1.2740&quot; z3=&quot;0.0140&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1866&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;N1&quot; elementType=&quot;N&quot; x3=&quot;-4.9300&quot; y3=&quot;-1.9190&quot; z3=&quot;0.0110&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.0410&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C4&quot; elementType=&quot;C&quot; x3=&quot;-5.0480&quot; y3=&quot;-3.2520&quot; z3=&quot;0.5870&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2275&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H3&quot; elementType=&quot;H&quot; x3=&quot;-6.0470&quot; y3=&quot;-3.6190&quot; z3=&quot;0.4190&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H4&quot; elementType=&quot;H&quot; x3=&quot;-4.3560&quot; y3=&quot;-3.9420&quot; z3=&quot;0.1190&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H5&quot; elementType=&quot;H&quot; x3=&quot;-4.8670&quot; y3=&quot;-3.2400&quot; z3=&quot;1.6560&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C5&quot; elementType=&quot;C&quot; x3=&quot;-6.1180&quot; y3=&quot;-1.2940&quot; z3=&quot;-0.5570&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2275&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H6&quot; elementType=&quot;H&quot; x3=&quot;-6.0030&quot; y3=&quot;-1.1200&quot; z3=&quot;-1.6210&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H7&quot; elementType=&quot;H&quot; x3=&quot;-6.9610&quot; y3=&quot;-1.9480&quot; z3=&quot;-0.4130&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H8&quot; elementType=&quot;H&quot; x3=&quot;-6.3370&quot; y3=&quot;-0.3520&quot; z3=&quot;-0.0670&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C6&quot; elementType=&quot;C&quot; x3=&quot;-2.5980&quot; y3=&quot;-1.8440&quot; z3=&quot;0.6150&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2209&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H9&quot; elementType=&quot;H&quot; x3=&quot;-2.6590&quot; y3=&quot;-2.7880&quot; z3=&quot;1.1150&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1553&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C7&quot; elementType=&quot;C&quot; x3=&quot;-1.4030&quot; y3=&quot;-1.1900&quot; z3=&quot;0.5950&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1111&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H10&quot; elementType=&quot;H&quot; x3=&quot;-0.5690&quot; y3=&quot;-1.6410&quot; z3=&quot;1.0980&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1524&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C8&quot; elementType=&quot;C&quot; x3=&quot;-1.2480&quot; y3=&quot;0.0910&quot; z3=&quot;0.0080&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.0380&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C9&quot; elementType=&quot;C&quot; x3=&quot;0.0000&quot; y3=&quot;0.7790&quot; z3=&quot;-0.0000&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.0460&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C10&quot; elementType=&quot;C&quot; x3=&quot;1.2480&quot; y3=&quot;0.0910&quot; z3=&quot;-0.0080&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.0380&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C11&quot; elementType=&quot;C&quot; x3=&quot;1.4030&quot; y3=&quot;-1.1900&quot; z3=&quot;-0.5950&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1111&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H11&quot; elementType=&quot;H&quot; x3=&quot;0.5690&quot; y3=&quot;-1.6410&quot; z3=&quot;-1.0980&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1524&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C12&quot; elementType=&quot;C&quot; x3=&quot;2.5980&quot; y3=&quot;-1.8440&quot; z3=&quot;-0.6150&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2209&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C13&quot; elementType=&quot;C&quot; x3=&quot;3.7540&quot; y3=&quot;-1.2740&quot; z3=&quot;-0.0140&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1866&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C14&quot; elementType=&quot;C&quot; x3=&quot;3.6120&quot; y3=&quot;0.0120&quot; z3=&quot;0.5750&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2209&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C15&quot; elementType=&quot;C&quot; x3=&quot;2.4160&quot; y3=&quot;0.6640&quot; z3=&quot;0.5550&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1111&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H12&quot; elementType=&quot;H&quot; x3=&quot;2.3540&quot; y3=&quot;1.6260&quot; z3=&quot;1.0270&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1524&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H13&quot; elementType=&quot;H&quot; x3=&quot;4.4460&quot; y3=&quot;0.4830&quot; z3=&quot;1.0510&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1553&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;N2&quot; elementType=&quot;N&quot; x3=&quot;4.9300&quot; y3=&quot;-1.9190&quot; z3=&quot;-0.0110&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.0410&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C16&quot; elementType=&quot;C&quot; x3=&quot;5.0480&quot; y3=&quot;-3.2520&quot; z3=&quot;-0.5870&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2275&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H14&quot; elementType=&quot;H&quot; x3=&quot;4.8670&quot; y3=&quot;-3.2400&quot; z3=&quot;-1.6560&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H15&quot; elementType=&quot;H&quot; x3=&quot;6.0470&quot; y3=&quot;-3.6190&quot; z3=&quot;-0.4190&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H16&quot; elementType=&quot;H&quot; x3=&quot;4.3560&quot; y3=&quot;-3.9420&quot; z3=&quot;-0.1190&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C17&quot; elementType=&quot;C&quot; x3=&quot;6.1180&quot; y3=&quot;-1.2940&quot; z3=&quot;0.5570&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2275&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H17&quot; elementType=&quot;H&quot; x3=&quot;6.9610&quot; y3=&quot;-1.9480&quot; z3=&quot;0.4130&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H18&quot; elementType=&quot;H&quot; x3=&quot;6.3370&quot; y3=&quot;-0.3520&quot; z3=&quot;0.0670&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H19&quot; elementType=&quot;H&quot; x3=&quot;6.0030&quot; y3=&quot;-1.1200&quot; z3=&quot;1.6210&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H20&quot; elementType=&quot;H&quot; x3=&quot;2.6590&quot; y3=&quot;-2.7880&quot; z3=&quot;-1.1150&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1553&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C18&quot; elementType=&quot;C&quot; x3=&quot;0.0000&quot; y3=&quot;2.2570&quot; z3=&quot;0.0000&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.0519&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C19&quot; elementType=&quot;C&quot; x3=&quot;0.8350&quot; y3=&quot;2.9660&quot; z3=&quot;-0.8680&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.0860&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H21&quot; elementType=&quot;H&quot; x3=&quot;1.4690&quot; y3=&quot;2.4340&quot; z3=&quot;-1.5520&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1341&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C20&quot; elementType=&quot;C&quot; x3=&quot;0.8220&quot; y3=&quot;4.3480&quot; z3=&quot;-0.8780&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1919&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H22&quot; elementType=&quot;H&quot; x3=&quot;1.4500&quot; y3=&quot;4.8840&quot; z3=&quot;-1.5650&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1640&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C21&quot; elementType=&quot;C&quot; x3=&quot;0.0000&quot; y3=&quot;5.0400&quot; z3=&quot;0.0000&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.0521&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H23&quot; elementType=&quot;H&quot; x3=&quot;0.0000&quot; y3=&quot;6.1140&quot; z3=&quot;0.0000&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1525&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C22&quot; elementType=&quot;C&quot; x3=&quot;-0.8220&quot; y3=&quot;4.3480&quot; z3=&quot;0.8780&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1919&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H24&quot; elementType=&quot;H&quot; x3=&quot;-1.4500&quot; y3=&quot;4.8840&quot; z3=&quot;1.5650&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1640&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C23&quot; elementType=&quot;C&quot; x3=&quot;-0.8350&quot; y3=&quot;2.9660&quot; z3=&quot;0.8680&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.0860&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H25&quot; elementType=&quot;H&quot; x3=&quot;-1.4690&quot; y3=&quot;2.4340&quot; z3=&quot;1.5520&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1341&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;/atomArray&gt;<br /> &lt;/molecule&gt;<br /> <br /> &lt;/contents&gt;<br /> &lt;/jmol&gt;</div> Mjw99 https://chemwiki.ch.ic.ac.uk/index.php?title=Sandbox&diff=1409 Sandbox 2006-04-03T14:53:09Z <p>Mjw99: </p> <hr /> <div>test<br /> <br /> &lt;jmol&gt;<br /> &lt;contents&gt;<br /> &lt;molecule title=&quot;molecule&quot; xmlns=&quot;http://www.xml-cml.org/schema/cml2/core&quot;<br /> xmlns:xsi=&quot;http://www.w3.org/2001/XMLSchema-instance&quot;<br /> xsi:schemaLocation=&quot;http://www.xml-cml.org/schema/cml2/core cmlAll.xsd&quot;&gt;<br /> &lt;atomArray&gt;<br /> &lt;atom id=&quot;C1&quot; elementType=&quot;C&quot; x3=&quot;-2.4160&quot; y3=&quot;0.6640&quot; z3=&quot;-0.5550&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1111&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H1&quot; elementType=&quot;H&quot; x3=&quot;-2.3540&quot; y3=&quot;1.6260&quot; z3=&quot;-1.0270&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1524&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C2&quot; elementType=&quot;C&quot; x3=&quot;-3.6120&quot; y3=&quot;0.0120&quot; z3=&quot;-0.5750&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2209&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H2&quot; elementType=&quot;H&quot; x3=&quot;-4.4460&quot; y3=&quot;0.4830&quot; z3=&quot;-1.0510&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1553&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C3&quot; elementType=&quot;C&quot; x3=&quot;-3.7540&quot; y3=&quot;-1.2740&quot; z3=&quot;0.0140&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1866&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;N1&quot; elementType=&quot;N&quot; x3=&quot;-4.9300&quot; y3=&quot;-1.9190&quot; z3=&quot;0.0110&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.0410&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C4&quot; elementType=&quot;C&quot; x3=&quot;-5.0480&quot; y3=&quot;-3.2520&quot; z3=&quot;0.5870&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2275&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H3&quot; elementType=&quot;H&quot; x3=&quot;-6.0470&quot; y3=&quot;-3.6190&quot; z3=&quot;0.4190&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H4&quot; elementType=&quot;H&quot; x3=&quot;-4.3560&quot; y3=&quot;-3.9420&quot; z3=&quot;0.1190&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H5&quot; elementType=&quot;H&quot; x3=&quot;-4.8670&quot; y3=&quot;-3.2400&quot; z3=&quot;1.6560&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C5&quot; elementType=&quot;C&quot; x3=&quot;-6.1180&quot; y3=&quot;-1.2940&quot; z3=&quot;-0.5570&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2275&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H6&quot; elementType=&quot;H&quot; x3=&quot;-6.0030&quot; y3=&quot;-1.1200&quot; z3=&quot;-1.6210&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H7&quot; elementType=&quot;H&quot; x3=&quot;-6.9610&quot; y3=&quot;-1.9480&quot; z3=&quot;-0.4130&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H8&quot; elementType=&quot;H&quot; x3=&quot;-6.3370&quot; y3=&quot;-0.3520&quot; z3=&quot;-0.0670&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C6&quot; elementType=&quot;C&quot; x3=&quot;-2.5980&quot; y3=&quot;-1.8440&quot; z3=&quot;0.6150&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2209&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H9&quot; elementType=&quot;H&quot; x3=&quot;-2.6590&quot; y3=&quot;-2.7880&quot; z3=&quot;1.1150&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1553&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C7&quot; elementType=&quot;C&quot; x3=&quot;-1.4030&quot; y3=&quot;-1.1900&quot; z3=&quot;0.5950&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1111&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H10&quot; elementType=&quot;H&quot; x3=&quot;-0.5690&quot; y3=&quot;-1.6410&quot; z3=&quot;1.0980&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1524&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C8&quot; elementType=&quot;C&quot; x3=&quot;-1.2480&quot; y3=&quot;0.0910&quot; z3=&quot;0.0080&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.0380&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C9&quot; elementType=&quot;C&quot; x3=&quot;0.0000&quot; y3=&quot;0.7790&quot; z3=&quot;-0.0000&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.0460&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C10&quot; elementType=&quot;C&quot; x3=&quot;1.2480&quot; y3=&quot;0.0910&quot; z3=&quot;-0.0080&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.0380&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C11&quot; elementType=&quot;C&quot; x3=&quot;1.4030&quot; y3=&quot;-1.1900&quot; z3=&quot;-0.5950&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1111&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H11&quot; elementType=&quot;H&quot; x3=&quot;0.5690&quot; y3=&quot;-1.6410&quot; z3=&quot;-1.0980&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1524&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C12&quot; elementType=&quot;C&quot; x3=&quot;2.5980&quot; y3=&quot;-1.8440&quot; z3=&quot;-0.6150&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2209&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C13&quot; elementType=&quot;C&quot; x3=&quot;3.7540&quot; y3=&quot;-1.2740&quot; z3=&quot;-0.0140&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1866&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C14&quot; elementType=&quot;C&quot; x3=&quot;3.6120&quot; y3=&quot;0.0120&quot; z3=&quot;0.5750&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2209&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C15&quot; elementType=&quot;C&quot; x3=&quot;2.4160&quot; y3=&quot;0.6640&quot; z3=&quot;0.5550&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1111&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H12&quot; elementType=&quot;H&quot; x3=&quot;2.3540&quot; y3=&quot;1.6260&quot; z3=&quot;1.0270&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1524&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H13&quot; elementType=&quot;H&quot; x3=&quot;4.4460&quot; y3=&quot;0.4830&quot; z3=&quot;1.0510&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1553&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;N2&quot; elementType=&quot;N&quot; x3=&quot;4.9300&quot; y3=&quot;-1.9190&quot; z3=&quot;-0.0110&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.0410&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C16&quot; elementType=&quot;C&quot; x3=&quot;5.0480&quot; y3=&quot;-3.2520&quot; z3=&quot;-0.5870&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2275&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H14&quot; elementType=&quot;H&quot; x3=&quot;4.8670&quot; y3=&quot;-3.2400&quot; z3=&quot;-1.6560&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H15&quot; elementType=&quot;H&quot; x3=&quot;6.0470&quot; y3=&quot;-3.6190&quot; z3=&quot;-0.4190&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H16&quot; elementType=&quot;H&quot; x3=&quot;4.3560&quot; y3=&quot;-3.9420&quot; z3=&quot;-0.1190&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C17&quot; elementType=&quot;C&quot; x3=&quot;6.1180&quot; y3=&quot;-1.2940&quot; z3=&quot;0.5570&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2275&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H17&quot; elementType=&quot;H&quot; x3=&quot;6.9610&quot; y3=&quot;-1.9480&quot; z3=&quot;0.4130&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H18&quot; elementType=&quot;H&quot; x3=&quot;6.3370&quot; y3=&quot;-0.3520&quot; z3=&quot;0.0670&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H19&quot; elementType=&quot;H&quot; x3=&quot;6.0030&quot; y3=&quot;-1.1200&quot; z3=&quot;1.6210&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H20&quot; elementType=&quot;H&quot; x3=&quot;2.6590&quot; y3=&quot;-2.7880&quot; z3=&quot;-1.1150&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1553&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C18&quot; elementType=&quot;C&quot; x3=&quot;0.0000&quot; y3=&quot;2.2570&quot; z3=&quot;0.0000&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.0519&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C19&quot; elementType=&quot;C&quot; x3=&quot;0.8350&quot; y3=&quot;2.9660&quot; z3=&quot;-0.8680&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.0860&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H21&quot; elementType=&quot;H&quot; x3=&quot;1.4690&quot; y3=&quot;2.4340&quot; z3=&quot;-1.5520&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1341&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C20&quot; elementType=&quot;C&quot; x3=&quot;0.8220&quot; y3=&quot;4.3480&quot; z3=&quot;-0.8780&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1919&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H22&quot; elementType=&quot;H&quot; x3=&quot;1.4500&quot; y3=&quot;4.8840&quot; z3=&quot;-1.5650&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1640&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C21&quot; elementType=&quot;C&quot; x3=&quot;0.0000&quot; y3=&quot;5.0400&quot; z3=&quot;0.0000&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.0521&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H23&quot; elementType=&quot;H&quot; x3=&quot;0.0000&quot; y3=&quot;6.1140&quot; z3=&quot;0.0000&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1525&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C22&quot; elementType=&quot;C&quot; x3=&quot;-0.8220&quot; y3=&quot;4.3480&quot; z3=&quot;0.8780&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1919&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H24&quot; elementType=&quot;H&quot; x3=&quot;-1.4500&quot; y3=&quot;4.8840&quot; z3=&quot;1.5650&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1640&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C23&quot; elementType=&quot;C&quot; x3=&quot;-0.8350&quot; y3=&quot;2.9660&quot; z3=&quot;0.8680&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.0860&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H25&quot; elementType=&quot;H&quot; x3=&quot;-1.4690&quot; y3=&quot;2.4340&quot; z3=&quot;1.5520&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1341&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;/atomArray&gt;<br /> &lt;/molecule&gt;<br /> &lt;/contents&gt;<br /> &lt;/jmol&gt;</div> Mjw99 https://chemwiki.ch.ic.ac.uk/index.php?title=Sandbox&diff=1408 Sandbox 2006-04-03T14:52:08Z <p>Mjw99: </p> <hr /> <div>test<br /> <br /> &lt;jmol&gt;<br /> &lt;contents&gt;<br /> &lt;molecule title=&quot;molecule&quot; xmlns=&quot;http://www.xml-cml.org/schema/cml2/core&quot;<br /> xmlns:xsi=&quot;http://www.w3.org/2001/XMLSchema-instance&quot;<br /> xsi:schemaLocation=&quot;http://www.xml-cml.org/schema/cml2/core cmlAll.xsd&quot;&gt;<br /> &lt;atomArray&gt;<br /> <br /> &lt;atom id=&quot;C1&quot; elementType=&quot;C&quot; x3=&quot;-2.4160&quot; y3=&quot;0.6640&quot; z3=&quot;-0.5550&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1111&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H1&quot; elementType=&quot;H&quot; x3=&quot;-2.3540&quot; y3=&quot;1.6260&quot; z3=&quot;-1.0270&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1524&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C2&quot; elementType=&quot;C&quot; x3=&quot;-3.6120&quot; y3=&quot;0.0120&quot; z3=&quot;-0.5750&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2209&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H2&quot; elementType=&quot;H&quot; x3=&quot;-4.4460&quot; y3=&quot;0.4830&quot; z3=&quot;-1.0510&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1553&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C3&quot; elementType=&quot;C&quot; x3=&quot;-3.7540&quot; y3=&quot;-1.2740&quot; z3=&quot;0.0140&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1866&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;N1&quot; elementType=&quot;N&quot; x3=&quot;-4.9300&quot; y3=&quot;-1.9190&quot; z3=&quot;0.0110&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.0410&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C4&quot; elementType=&quot;C&quot; x3=&quot;-5.0480&quot; y3=&quot;-3.2520&quot; z3=&quot;0.5870&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2275&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H3&quot; elementType=&quot;H&quot; x3=&quot;-6.0470&quot; y3=&quot;-3.6190&quot; z3=&quot;0.4190&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H4&quot; elementType=&quot;H&quot; x3=&quot;-4.3560&quot; y3=&quot;-3.9420&quot; z3=&quot;0.1190&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H5&quot; elementType=&quot;H&quot; x3=&quot;-4.8670&quot; y3=&quot;-3.2400&quot; z3=&quot;1.6560&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C5&quot; elementType=&quot;C&quot; x3=&quot;-6.1180&quot; y3=&quot;-1.2940&quot; z3=&quot;-0.5570&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2275&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H6&quot; elementType=&quot;H&quot; x3=&quot;-6.0030&quot; y3=&quot;-1.1200&quot; z3=&quot;-1.6210&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H7&quot; elementType=&quot;H&quot; x3=&quot;-6.9610&quot; y3=&quot;-1.9480&quot; z3=&quot;-0.4130&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H8&quot; elementType=&quot;H&quot; x3=&quot;-6.3370&quot; y3=&quot;-0.3520&quot; z3=&quot;-0.0670&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C6&quot; elementType=&quot;C&quot; x3=&quot;-2.5980&quot; y3=&quot;-1.8440&quot; z3=&quot;0.6150&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2209&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H9&quot; elementType=&quot;H&quot; x3=&quot;-2.6590&quot; y3=&quot;-2.7880&quot; z3=&quot;1.1150&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1553&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C7&quot; elementType=&quot;C&quot; x3=&quot;-1.4030&quot; y3=&quot;-1.1900&quot; z3=&quot;0.5950&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1111&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H10&quot; elementType=&quot;H&quot; x3=&quot;-0.5690&quot; y3=&quot;-1.6410&quot; z3=&quot;1.0980&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1524&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C8&quot; elementType=&quot;C&quot; x3=&quot;-1.2480&quot; y3=&quot;0.0910&quot; z3=&quot;0.0080&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.0380&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C9&quot; elementType=&quot;C&quot; x3=&quot;0.0000&quot; y3=&quot;0.7790&quot; z3=&quot;-0.0000&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.0460&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C10&quot; elementType=&quot;C&quot; x3=&quot;1.2480&quot; y3=&quot;0.0910&quot; z3=&quot;-0.0080&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.0380&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C11&quot; elementType=&quot;C&quot; x3=&quot;1.4030&quot; y3=&quot;-1.1900&quot; z3=&quot;-0.5950&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1111&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H11&quot; elementType=&quot;H&quot; x3=&quot;0.5690&quot; y3=&quot;-1.6410&quot; z3=&quot;-1.0980&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1524&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C12&quot; elementType=&quot;C&quot; x3=&quot;2.5980&quot; y3=&quot;-1.8440&quot; z3=&quot;-0.6150&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2209&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C13&quot; elementType=&quot;C&quot; x3=&quot;3.7540&quot; y3=&quot;-1.2740&quot; z3=&quot;-0.0140&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1866&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C14&quot; elementType=&quot;C&quot; x3=&quot;3.6120&quot; y3=&quot;0.0120&quot; z3=&quot;0.5750&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2209&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C15&quot; elementType=&quot;C&quot; x3=&quot;2.4160&quot; y3=&quot;0.6640&quot; z3=&quot;0.5550&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1111&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H12&quot; elementType=&quot;H&quot; x3=&quot;2.3540&quot; y3=&quot;1.6260&quot; z3=&quot;1.0270&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1524&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H13&quot; elementType=&quot;H&quot; x3=&quot;4.4460&quot; y3=&quot;0.4830&quot; z3=&quot;1.0510&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1553&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;N2&quot; elementType=&quot;N&quot; x3=&quot;4.9300&quot; y3=&quot;-1.9190&quot; z3=&quot;-0.0110&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.0410&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C16&quot; elementType=&quot;C&quot; x3=&quot;5.0480&quot; y3=&quot;-3.2520&quot; z3=&quot;-0.5870&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2275&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H14&quot; elementType=&quot;H&quot; x3=&quot;4.8670&quot; y3=&quot;-3.2400&quot; z3=&quot;-1.6560&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H15&quot; elementType=&quot;H&quot; x3=&quot;6.0470&quot; y3=&quot;-3.6190&quot; z3=&quot;-0.4190&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H16&quot; elementType=&quot;H&quot; x3=&quot;4.3560&quot; y3=&quot;-3.9420&quot; z3=&quot;-0.1190&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C17&quot; elementType=&quot;C&quot; x3=&quot;6.1180&quot; y3=&quot;-1.2940&quot; z3=&quot;0.5570&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.2275&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H17&quot; elementType=&quot;H&quot; x3=&quot;6.9610&quot; y3=&quot;-1.9480&quot; z3=&quot;0.4130&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H18&quot; elementType=&quot;H&quot; x3=&quot;6.3370&quot; y3=&quot;-0.3520&quot; z3=&quot;0.0670&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H19&quot; elementType=&quot;H&quot; x3=&quot;6.0030&quot; y3=&quot;-1.1200&quot; z3=&quot;1.6210&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1168&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H20&quot; elementType=&quot;H&quot; x3=&quot;2.6590&quot; y3=&quot;-2.7880&quot; z3=&quot;-1.1150&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1553&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C18&quot; elementType=&quot;C&quot; x3=&quot;0.0000&quot; y3=&quot;2.2570&quot; z3=&quot;0.0000&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.0519&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C19&quot; elementType=&quot;C&quot; x3=&quot;0.8350&quot; y3=&quot;2.9660&quot; z3=&quot;-0.8680&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.0860&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H21&quot; elementType=&quot;H&quot; x3=&quot;1.4690&quot; y3=&quot;2.4340&quot; z3=&quot;-1.5520&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1341&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C20&quot; elementType=&quot;C&quot; x3=&quot;0.8220&quot; y3=&quot;4.3480&quot; z3=&quot;-0.8780&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1919&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H22&quot; elementType=&quot;H&quot; x3=&quot;1.4500&quot; y3=&quot;4.8840&quot; z3=&quot;-1.5650&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1640&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C21&quot; elementType=&quot;C&quot; x3=&quot;0.0000&quot; y3=&quot;5.0400&quot; z3=&quot;0.0000&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.0521&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H23&quot; elementType=&quot;H&quot; x3=&quot;0.0000&quot; y3=&quot;6.1140&quot; z3=&quot;0.0000&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1525&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C22&quot; elementType=&quot;C&quot; x3=&quot;-0.8220&quot; y3=&quot;4.3480&quot; z3=&quot;0.8780&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.1919&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H24&quot; elementType=&quot;H&quot; x3=&quot;-1.4500&quot; y3=&quot;4.8840&quot; z3=&quot;1.5650&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1640&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;C23&quot; elementType=&quot;C&quot; x3=&quot;-0.8350&quot; y3=&quot;2.9660&quot; z3=&quot;0.8680&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;-0.0860&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;atom id=&quot;H25&quot; elementType=&quot;H&quot; x3=&quot;-1.4690&quot; y3=&quot;2.4340&quot; z3=&quot;1.5520&quot;&gt; &lt;scalar dictRef=&quot;jmol:charge&quot;&gt;0.1341&lt;/scalar&gt;&lt;/atom&gt;<br /> &lt;/atomArray&gt;<br /> &lt;/molecule&gt;<br /> <br /> &lt;/contents&gt;<br /> &lt;/jmol&gt;</div> Mjw99 https://chemwiki.ch.ic.ac.uk/index.php?title=IT:FAQ:Jmol&diff=1407 IT:FAQ:Jmol 2006-04-03T14:43:34Z <p>Mjw99: </p> <hr /> <div>== Example of the Use of Jmol in a Wiki ==<br /> <br /> &lt;jmol&gt;<br /> &lt;contents&gt;<br /> 84 test<br /> I 0.9305 0.7883 0.0794<br /> C -0.2715 -1.5715 -1.7077<br /> C -0.1651 -2.4739 -2.7865<br /> C 1.0637 -2.8027 -3.3434<br /> C 2.2311 -2.2679 -2.8025<br /> C 2.1583 -1.3335 -1.7644<br /> C -1.6223 -1.4762 -1.104<br /> N -1.7999 -1.4088 0.2609<br /> C -3.2478 -1.2656 0.564<br /> C -3.8603 -1.645 -0.8579<br /> N -2.6956 -1.5836 -1.8227<br /> C -3.7037 -2.1632 1.6932<br /> C -4.5191 -1.6537 2.7114<br /> C -4.9839 -2.4874 3.7318<br /> C -4.6284 -3.837 3.7476<br /> C -3.8043 -4.3499 2.7411<br /> C -3.3443 -3.5184 1.7205<br /> C -5.0213 -0.7704 -1.2966<br /> C -6.1734 -0.6817 -0.5005<br /> C -7.2749 0.0776 -0.9233<br /> C -7.2222 0.7462 -2.1502<br /> C -6.082 0.6523 -2.9517<br /> C -4.9867 -0.1048 -2.5274<br /> C 3.3519 -0.7915 -1.1161<br /> N 4.6388 -1.035 -1.449<br /> C 5.5653 -0.237 -0.5863<br /> C 4.5387 0.394 0.4669<br /> N 3.1941 -0.0064 -0.0786<br /> C 6.6439 -1.07 0.0671<br /> C 6.37 -2.3553 0.5541<br /> C 7.3667 -3.0868 1.1997<br /> C 8.6422 -2.5394 1.368<br /> C 8.9189 -1.259 0.8851<br /> C 7.9236 -0.5274 0.2341<br /> C 4.7012 1.8913 0.6132<br /> C 5.3322 2.4116 1.749<br /> C 5.5393 3.7875 1.8727<br /> C 5.1129 4.6523 0.8632<br /> C 4.4801 4.1381 -0.2727<br /> C 4.2775 2.7638 -0.3992<br /> C 0.8962 -0.9451 -1.2646<br /> Br -1.471 1.7527 -0.2363<br /> H -1.0908 -2.9073 -3.1435<br /> H 1.1163 -3.5007 -4.1688<br /> H 3.1951 -2.5814 -3.1843<br /> H -1.0877 -1.4829 0.9744<br /> H -3.4693 -0.2167 0.7908<br /> H -4.1911 -2.6915 -0.8289<br /> H -4.7873 -0.6021 2.7072<br /> H -5.6159 -2.0833 4.5138<br /> H -4.987 -4.4846 4.5386<br /> H -3.5231 -5.3964 2.7529<br /> H -2.7021 -3.9153 0.9424<br /> H -6.2235 -1.2236 0.4378<br /> H -8.1697 0.1175 -0.3116<br /> H -8.0777 1.3206 -2.486<br /> H -6.0497 1.1569 -3.9106<br /> H -4.1028 -0.2123 -3.1424<br /> H 4.9664 -1.5859 -2.2322<br /> H 6.0104 0.5688 -1.1785<br /> H 4.6739 -0.097 1.4347<br /> H 5.3834 -2.7837 0.4183<br /> H 7.1519 -4.0825 1.5692<br /> H 9.4154 -3.1099 1.8682<br /> H 9.9073 -0.8331 1.0087<br /> H 8.1419 0.4652 -0.1455<br /> H 5.6628 1.7415 2.5353<br /> H 6.029 4.1814 2.7551<br /> H 5.271 5.7196 0.9595<br /> H 4.1475 4.8074 -1.0572<br /> H 3.7868 2.3696 -1.2823<br /> C -4.0906 2.8032 0.4309<br /> C -3.895 2.9306 -0.8962<br /> H -4.3937 1.8583 0.8597<br /> H -3.8915 3.6046 1.1291<br /> H -3.5953 3.873 -1.342<br /> H -4.1367 2.1126 -1.5691<br /> C -7.035 2.9517 2.6735<br /> N -6.5691 3.1481 1.2818<br /> H -6.5345 2.0735 3.0949<br /> H -8.1226 2.8093 2.7866<br /> H -6.7435 3.8192 3.2729<br /> H -6.9265 4.0042 0.8533<br /> H -6.7415 2.3445 0.6768<br /> &lt;/contents&gt;<br /> &lt;script&gt;cpk on&lt;/script&gt;<br /> &lt;name&gt;Jmol&lt;/name&gt;<br /> &lt;size&gt;300&lt;/size&gt;<br /> &lt;color&gt;white&lt;/color&gt;<br /> &lt;/jmol&gt;<br /> <br /> --[[User:Rzepa|Rzepa]] 08:56, 3 April 2006 (bst)</div> Mjw99 https://chemwiki.ch.ic.ac.uk/index.php?title=Sandbox&diff=1404 Sandbox 2006-04-03T14:09:44Z <p>Mjw99: </p> <hr /> <div>test<br /> <br /> &lt;jmol&gt;<br /> &lt;contents&gt;<br /> 10 P630_vmut_nat<br /> 1 N -5.775134 -1.766160 5.064349<br /> 2 CH -5.673801 -3.228144 5.191538<br /> 3 C -5.818838 -3.717233 3.757578<br /> 4 O -5.603806 -2.915182 2.851533<br /> 5 H -5.642479 -1.276634 5.937772<br /> 6 H -6.692589 -1.582187 4.684178<br /> 7 H -5.093530 -1.446830 4.390891<br /> 8 CH2 -6.723620 -3.658923 6.211825<br /> 9 CH2 -6.663480 -5.023510 6.892239<br /> 10 S -7.657256 -6.363619 6.190371<br /> &lt;/contents&gt;<br /> &lt;/jmol&gt;</div> Mjw99 https://chemwiki.ch.ic.ac.uk/index.php?title=Sandbox&diff=1403 Sandbox 2006-04-03T14:08:00Z <p>Mjw99: </p> <hr /> <div>test<br /> &lt;jmol&gt;<br /> &lt;contents&gt;<br /> 10 P630_vmut_nat<br /> 1 N -5.775134 -1.766160 5.064349<br /> 2 CH -5.673801 -3.228144 5.191538<br /> 3 C -5.818838 -3.717233 3.757578<br /> 4 O -5.603806 -2.915182 2.851533<br /> 5 H -5.642479 -1.276634 5.937772<br /> 6 H -6.692589 -1.582187 4.684178<br /> 7 H -5.093530 -1.446830 4.390891<br /> 8 CH2 -6.723620 -3.658923 6.211825<br /> 9 CH2 -6.663480 -5.023510 6.892239<br /> 10 S -7.657256 -6.363619 6.190371<br /> &lt;/contents&gt;<br /> &lt;/jmol&gt;</div> Mjw99 https://chemwiki.ch.ic.ac.uk/index.php?title=Sandbox&diff=1402 Sandbox 2006-04-03T14:06:43Z <p>Mjw99: </p> <hr /> <div>&lt;jmol&gt;<br /> &lt;contents&gt;<br /> 10 P630_vmut_nat<br /> 1 N -5.775134 -1.766160 5.064349<br /> 2 CH -5.673801 -3.228144 5.191538<br /> 3 C -5.818838 -3.717233 3.757578<br /> 4 O -5.603806 -2.915182 2.851533<br /> 5 H -5.642479 -1.276634 5.937772<br /> 6 H -6.692589 -1.582187 4.684178<br /> 7 H -5.093530 -1.446830 4.390891<br /> 8 CH2 -6.723620 -3.658923 6.211825<br /> 9 CH2 -6.663480 -5.023510 6.892239<br /> 10 S -7.657256 -6.363619 6.190371<br /> &lt;/contents&gt;<br /> &lt;/jmol&gt;</div> Mjw99 https://chemwiki.ch.ic.ac.uk/index.php?title=Sandbox&diff=1401 Sandbox 2006-04-03T14:05:46Z <p>Mjw99: </p> <hr /> <div>&lt;jmol&gt;<br /> &lt;contents&gt;<br /> 10 P630_vmut_nat<br /> 1 N -5.775134 -1.766160 5.064349 20 2 5 6 7<br /> 2 CH -5.673801 -3.228144 5.191538 29 1 3 8<br /> 3 C -5.818838 -3.717233 3.757578 1 2 4 12<br /> 4 O -5.603806 -2.915182 2.851533 2 3<br /> 5 H -5.642479 -1.276634 5.937772 21 1<br /> 6 H -6.692589 -1.582187 4.684178 21 1<br /> 7 H -5.093530 -1.446830 4.390891 21 1<br /> 8 CH2 -6.723620 -3.658923 6.211825 9 2 9<br /> 9 CH2 -6.663480 -5.023510 6.892239 34 8 10<br /> 10 S -7.657256 -6.363619 6.190371 35 9 11<br /> &lt;/contents&gt;<br /> &lt;/jmol&gt;</div> Mjw99 https://chemwiki.ch.ic.ac.uk/index.php?title=Sandbox&diff=1400 Sandbox 2006-04-03T14:05:02Z <p>Mjw99: </p> <hr /> <div>&lt;jmol&gt;<br /> &lt;contents&gt;<br /> <br /> 10 P630_vmut_nat<br /> 1 N -5.775134 -1.766160 5.064349 20 2 5 6 7<br /> 2 CH -5.673801 -3.228144 5.191538 29 1 3 8<br /> 3 C -5.818838 -3.717233 3.757578 1 2 4 12<br /> 4 O -5.603806 -2.915182 2.851533 2 3<br /> 5 H -5.642479 -1.276634 5.937772 21 1<br /> 6 H -6.692589 -1.582187 4.684178 21 1<br /> 7 H -5.093530 -1.446830 4.390891 21 1<br /> 8 CH2 -6.723620 -3.658923 6.211825 9 2 9<br /> 9 CH2 -6.663480 -5.023510 6.892239 34 8 10<br /> 10 S -7.657256 -6.363619 6.190371 35 9 11<br /> <br /> &lt;/contents&gt;<br /> &lt;/jmol&gt;</div> Mjw99 https://chemwiki.ch.ic.ac.uk/index.php?title=IT:FAQ:Jmol&diff=1399 IT:FAQ:Jmol 2006-04-03T13:56:43Z <p>Mjw99: </p> <hr /> <div>== Example of the Use of Jmol in a Wiki ==<br /> <br /> &lt;jmol&gt;<br /> &lt;contents&gt;<br /> 84<br /> I 0.9305 0.7883 0.0794<br /> C -0.2715 -1.5715 -1.7077<br /> C -0.1651 -2.4739 -2.7865<br /> C 1.0637 -2.8027 -3.3434<br /> C 2.2311 -2.2679 -2.8025<br /> C 2.1583 -1.3335 -1.7644<br /> C -1.6223 -1.4762 -1.104<br /> N -1.7999 -1.4088 0.2609<br /> C -3.2478 -1.2656 0.564<br /> C -3.8603 -1.645 -0.8579<br /> N -2.6956 -1.5836 -1.8227<br /> C -3.7037 -2.1632 1.6932<br /> C -4.5191 -1.6537 2.7114<br /> C -4.9839 -2.4874 3.7318<br /> C -4.6284 -3.837 3.7476<br /> C -3.8043 -4.3499 2.7411<br /> C -3.3443 -3.5184 1.7205<br /> C -5.0213 -0.7704 -1.2966<br /> C -6.1734 -0.6817 -0.5005<br /> C -7.2749 0.0776 -0.9233<br /> C -7.2222 0.7462 -2.1502<br /> C -6.082 0.6523 -2.9517<br /> C -4.9867 -0.1048 -2.5274<br /> C 3.3519 -0.7915 -1.1161<br /> N 4.6388 -1.035 -1.449<br /> C 5.5653 -0.237 -0.5863<br /> C 4.5387 0.394 0.4669<br /> N 3.1941 -0.0064 -0.0786<br /> C 6.6439 -1.07 0.0671<br /> C 6.37 -2.3553 0.5541<br /> C 7.3667 -3.0868 1.1997<br /> C 8.6422 -2.5394 1.368<br /> C 8.9189 -1.259 0.8851<br /> C 7.9236 -0.5274 0.2341<br /> C 4.7012 1.8913 0.6132<br /> C 5.3322 2.4116 1.749<br /> C 5.5393 3.7875 1.8727<br /> C 5.1129 4.6523 0.8632<br /> C 4.4801 4.1381 -0.2727<br /> C 4.2775 2.7638 -0.3992<br /> C 0.8962 -0.9451 -1.2646<br /> Br -1.471 1.7527 -0.2363<br /> H -1.0908 -2.9073 -3.1435<br /> H 1.1163 -3.5007 -4.1688<br /> H 3.1951 -2.5814 -3.1843<br /> H -1.0877 -1.4829 0.9744<br /> H -3.4693 -0.2167 0.7908<br /> H -4.1911 -2.6915 -0.8289<br /> H -4.7873 -0.6021 2.7072<br /> H -5.6159 -2.0833 4.5138<br /> H -4.987 -4.4846 4.5386<br /> H -3.5231 -5.3964 2.7529<br /> H -2.7021 -3.9153 0.9424<br /> H -6.2235 -1.2236 0.4378<br /> H -8.1697 0.1175 -0.3116<br /> H -8.0777 1.3206 -2.486<br /> H -6.0497 1.1569 -3.9106<br /> H -4.1028 -0.2123 -3.1424<br /> H 4.9664 -1.5859 -2.2322<br /> H 6.0104 0.5688 -1.1785<br /> H 4.6739 -0.097 1.4347<br /> H 5.3834 -2.7837 0.4183<br /> H 7.1519 -4.0825 1.5692<br /> H 9.4154 -3.1099 1.8682<br /> H 9.9073 -0.8331 1.0087<br /> H 8.1419 0.4652 -0.1455<br /> H 5.6628 1.7415 2.5353<br /> H 6.029 4.1814 2.7551<br /> H 5.271 5.7196 0.9595<br /> H 4.1475 4.8074 -1.0572<br /> H 3.7868 2.3696 -1.2823<br /> C -4.0906 2.8032 0.4309<br /> C -3.895 2.9306 -0.8962<br /> H -4.3937 1.8583 0.8597<br /> H -3.8915 3.6046 1.1291<br /> H -3.5953 3.873 -1.342<br /> H -4.1367 2.1126 -1.5691<br /> C -7.035 2.9517 2.6735<br /> N -6.5691 3.1481 1.2818<br /> H -6.5345 2.0735 3.0949<br /> H -8.1226 2.8093 2.7866<br /> H -6.7435 3.8192 3.2729<br /> H -6.9265 4.0042 0.8533<br /> H -6.7415 2.3445 0.6768<br /> &lt;/contents&gt;<br /> &lt;script&gt;cpk on&lt;/script&gt;<br /> &lt;name&gt;Jmol&lt;/name&gt;<br /> &lt;size&gt;300&lt;/size&gt;<br /> &lt;color&gt;white&lt;/color&gt;<br /> &lt;/jmol&gt;<br /> <br /> --[[User:Rzepa|Rzepa]] 08:56, 3 April 2006 (bst)</div> Mjw99 https://chemwiki.ch.ic.ac.uk/index.php?title=Sandbox&diff=1398 Sandbox 2006-04-03T13:39:04Z <p>Mjw99: </p> <hr /> <div>&lt;jmol&gt;<br /> &lt;contents&gt;<br /> 377 P630_vmut_nat<br /> 1 N -5.775134 -1.766160 5.064349 20 2 5 6 7<br /> 2 CH -5.673801 -3.228144 5.191538 29 1 3 8<br /> 3 C -5.818838 -3.717233 3.757578 1 2 4 12<br /> 4 O -5.603806 -2.915182 2.851533 2 3<br /> 5 H -5.642479 -1.276634 5.937772 21 1<br /> 6 H -6.692589 -1.582187 4.684178 21 1<br /> 7 H -5.093530 -1.446830 4.390891 21 1<br /> 8 CH2 -6.723620 -3.658923 6.211825 9 2 9<br /> 9 CH2 -6.663480 -5.023510 6.892239 34 8 10<br /> 10 S -7.657256 -6.363619 6.190371 35 9 11<br /> 11 CH3 -8.748869 -6.682410 7.598509 36 10<br /> 12 N -6.337149 -4.935226 3.584172 3 3 13 16<br /> 13 CH -6.353156 -5.449847 2.229731 6 12 14 17<br /> 14 C -7.760487 -5.932497 1.908868 1 13 15 21<br /> 15 O -7.821042 -7.040218 1.379975 2 14<br /> 16 H -6.495607 -5.619751 4.309717 4 12<br /> 17 CH2 -5.369454 -6.616397 2.242639 9 13 18<br /> 18 CH -3.900679 -6.214428 2.341626 8 17 19 20<br /> 19 CH3 -3.136912 -7.481011 2.717263 7 18<br /> 20 CH3 -3.320564 -5.596689 1.072555 7 18<br /> 21 N -8.758344 -5.052518 2.019065 3 14 22 25<br /> 22 CH -9.973522 -5.433429 1.327797 6 21 23 26<br /> 23 C -10.240841 -4.330447 0.313670 1 22 24 29<br /> 24 O -9.868170 -3.188938 0.575421 2 23<br /> 25 H -8.569680 -4.108709 2.325220 4 21<br /> 26 CH2 -11.094251 -5.523802 2.359531 22 22 27<br /> 27 O -10.760918 -6.419757 3.416308 23 26 28<br /> 28 H -10.114282 -7.010929 3.062184 24 27<br /> 29 N -11.011010 -4.623309 -0.736709 3 23 30 33<br /> 30 CH -11.435567 -3.581945 -1.650446 6 29 31 34<br /> 31 C -12.214707 -2.451721 -0.993166 1 30 32 38<br /> 32 O -12.108137 -1.300457 -1.409908 2 31<br /> 33 H -11.211446 -5.612954 -0.713762 4 29<br /> 34 CH2 -12.161174 -4.227190 -2.827658 16 30 35<br /> 35 C -12.560330 -3.152903 -3.829189 17 34 36 37<br /> 36 O -11.648673 -2.654886 -4.524429 18 35<br /> 37 O -13.756839 -2.798398 -3.901253 18 35<br /> 38 N -12.919729 -2.775593 0.093239 3 31 39 42<br /> 39 CH -13.809549 -1.891392 0.818505 6 38 40 43<br /> 40 C -12.909397 -1.014386 1.677034 1 39 41 48<br /> 41 O -13.351748 0.084096 2.005827 2 40<br /> 42 H -12.943923 -3.758553 0.324116 4 38<br /> 43 CH2 -14.732900 -2.701196 1.724218 9 39 44<br /> 44 CH2 -15.958562 -3.193719 0.960119 16 43 45<br /> 45 C -16.724454 -1.972295 0.472251 17 44 46 47<br /> 46 O -16.543332 -1.553579 -0.691524 18 45<br /> 47 O -17.595617 -1.409661 1.170117 18 45<br /> 48 N -11.673200 -1.440305 1.946543 3 40 49 52<br /> 49 CH -10.841401 -0.735938 2.901310 6 48 50 53<br /> 50 C -9.895482 0.087133 2.038595 1 49 51 57<br /> 51 O -9.625202 1.241862 2.361072 2 50<br /> 52 H -11.351264 -2.268278 1.466004 4 48<br /> 53 CH2 -10.221140 -1.791145 3.812623 16 49 54<br /> 54 C -9.372272 -1.235964 4.947383 17 53 55 56<br /> 55 O -8.170797 -0.987768 4.707891 18 54<br /> 56 O -9.895791 -0.929974 6.040451 18 54<br /> 57 N -9.519232 -0.472105 0.886243 3 50 58 61<br /> 58 CH -8.937418 0.261422 -0.219664 6 57 59 62<br /> 59 C -9.672322 1.559276 -0.522942 1 58 60 74<br /> 60 O -9.060530 2.622451 -0.599163 2 59<br /> 61 H -9.610858 -1.455982 0.677220 4 57<br /> 62 CH2 -8.873004 -0.617690 -1.465332 66 58 63<br /> 63 C -7.442243 -1.003680 -1.755222 11 62 64 65<br /> 64 C -6.828747 -0.372498 -2.843905 11 63 66 69<br /> 65 C -6.657205 -1.912401 -1.035539 11 63 67 70<br /> 66 C -5.496724 -0.618850 -3.197495 11 64 68 71<br /> 67 C -5.298458 -2.098062 -1.317207 11 65 68 72<br /> 68 C -4.720454 -1.512421 -2.449875 11 66 67 73<br /> 69 H -7.444405 0.425735 -3.231447 75 64<br /> 70 H -7.066571 -2.637609 -0.347865 75 65<br /> 71 H -5.158302 -0.246139 -4.152983 75 66<br /> 72 H -4.797621 -2.831908 -0.703177 75 67<br /> 73 H -3.702013 -1.697106 -2.758207 75 68<br /> 74 N -11.000286 1.473710 -0.629783 3 59 75 78<br /> 75 CH -11.746064 2.588990 -1.177111 6 74 76 79<br /> 76 C -12.128650 3.541889 -0.053681 1 75 77 87<br /> 77 O -12.629265 4.631597 -0.322685 2 76<br /> 78 H -11.419431 0.563950 -0.759220 4 74<br /> 79 CH2 -12.989553 2.379543 -2.036496 9 75 80<br /> 80 CH2 -12.762038 1.282964 -3.073043 9 79 81<br /> 81 CH2 -14.007799 1.152128 -3.944616 9 80 82<br /> 82 CH2 -15.197780 0.458608 -3.287616 19 81 83<br /> 83 N -14.816769 -0.860881 -2.760719 20 82 84 85 86<br /> 84 H -15.481889 -1.174828 -2.068509 21 83<br /> 85 H -14.008908 -0.870893 -2.154616 21 83<br /> 86 H -14.515562 -1.606372 -3.371962 21 83<br /> 87 N -11.815321 3.176012 1.191383 3 76 88 91<br /> 88 CH -11.922828 4.070978 2.325878 6 87 89 92<br /> 89 C -10.621908 4.852150 2.443621 1 88 90 93<br /> 90 O -10.594488 6.077646 2.532215 2 89<br /> 91 H -11.227988 2.355030 1.225002 4 87<br /> 92 CH3 -12.208271 3.254199 3.582887 7 88<br /> 93 N -9.517309 4.103373 2.405934 3 89 94 97<br /> 94 CH -8.219775 4.678346 2.698190 6 93 95 98<br /> 95 C -7.612904 5.383982 1.493918 1 94 96 101<br /> 96 O -7.292780 6.570433 1.511139 2 95<br /> 97 H -9.592836 3.107459 2.556106 4 93<br /> 98 CH -7.332396 3.523695 3.154280 8 94 99 100<br /> 99 CH3 -5.850486 3.844489 3.326640 7 98<br /> 100 CH3 -7.701759 2.903115 4.498574 7 98<br /> 101 N -7.569459 4.686726 0.356302 3 95 102 105<br /> 102 CH -6.888441 5.215541 -0.808245 6 101 103 106<br /> 103 C -7.855530 5.846222 -1.799944 1 102 104 118<br /> 104 O -7.604676 6.820645 -2.505644 2 103<br /> 105 H -8.134097 3.857442 0.239802 4 101<br /> 106 CH2 -5.967704 4.115202 -1.328026 66 102 107<br /> 107 C -4.905133 3.383484 -0.543403 11 106 108 109<br /> 108 C -3.915093 4.011351 0.221844 11 107 110 113<br /> 109 C -5.025907 1.989270 -0.503632 11 107 111 114<br /> 110 C -3.149496 3.203504 1.071106 11 108 112 115<br /> 111 C -4.129713 1.154179 0.174203 11 109 112 116<br /> 112 C -3.171710 1.808253 0.958052 11 110 111 117<br /> 113 H -3.752645 5.051921 -0.017373 75 108<br /> 114 H -5.889438 1.540324 -0.971777 75 109<br /> 115 H -2.301863 3.613691 1.599941 75 110<br /> 116 H -4.398385 0.110471 0.244113 75 111<br /> 117 H -2.349207 1.263682 1.397748 75 112<br /> 118 N -9.067378 5.294636 -1.896916 3 103 119 122<br /> 119 CH2 -10.210623 5.911888 -2.538469 5 118 120<br /> 120 C -10.528644 5.374894 -3.926628 1 119 121 123<br /> 121 O -11.368824 5.841703 -4.692544 2 120<br /> 122 H -9.297896 4.591449 -1.209538 4 118<br /> 123 N -9.834467 4.293638 -4.288886 3 120 124 127<br /> 124 CH -10.015329 3.745255 -5.617858 6 123 125 128<br /> 125 C -10.100376 2.227093 -5.551272 1 124 126 132<br /> 126 O -9.505199 1.630858 -4.656448 2 125<br /> 127 H -9.526709 3.676840 -3.550683 4 123<br /> 128 CH2 -8.829804 4.290430 -6.409056 9 124 129<br /> 129 CH2 -8.752812 4.059814 -7.915563 34 128 130<br /> 130 S -7.314553 4.955021 -8.552836 35 129 131<br /> 131 CH3 -7.552257 4.789146 -10.339476 36 130<br /> 132 N -10.767334 1.573326 -6.505203 3 125 133 136<br /> 133 CH -10.913602 0.132141 -6.539705 6 132 134 137<br /> 134 C -9.575408 -0.592810 -6.552647 1 133 135 141<br /> 135 O -8.691262 -0.105016 -7.253207 2 134<br /> 136 H -11.105719 2.066818 -7.318875 4 132<br /> 137 CH -11.868018 -0.078564 -7.711613 25 133 138 139<br /> 138 O -12.141155 1.091374 -8.477946 23 137 140<br /> 139 CH3 -13.210750 -0.594935 -7.202584 7 137<br /> 140 H -12.752186 0.932505 -9.181102 24 138<br /> 141 N -9.413033 -1.762604 -5.930198 3 134 142 145<br /> 142 CH -8.251515 -2.605432 -6.130496 6 141 143 146<br /> 143 C -7.921050 -3.059901 -7.544969 1 142 144 158<br /> 144 O -6.746635 -2.954282 -7.891429 2 143<br /> 145 H -10.174541 -2.283960 -5.519841 4 141<br /> 146 CH2 -8.554496 -3.727663 -5.141821 9 142 147<br /> 147 CH2 -7.348472 -4.502827 -4.619038 57 146 148<br /> 148 CH2 -7.711913 -5.728272 -3.785448 56 147 149<br /> 149 N -7.896349 -6.968277 -4.539595 54 148 150 153<br /> 150 C -7.437775 -8.172257 -4.171165 53 149 151 152<br /> 151 N -7.265846 -8.618406 -2.919370 51 150 154 155<br /> 152 N -7.283841 -9.108011 -5.117879 51 150 156 157<br /> 153 H -8.067760 -6.758864 -5.512665 55 149<br /> 154 H -7.758326 -8.198072 -2.144204 52 151<br /> 155 H -7.274399 -9.620602 -2.794349 52 151<br /> 156 H -7.779889 -9.007817 -5.991949 52 152<br /> 157 H -7.052522 -10.004209 -4.713628 52 152<br /> 158 N -8.966328 -3.250862 -8.353147 3 143 159 162<br /> 159 CH -8.917990 -3.596470 -9.759497 6 158 160 163<br /> 160 C -8.526509 -2.372096 -10.574442 1 159 161 166<br /> 161 O -8.143579 -2.501736 -11.735045 2 160<br /> 162 H -9.869241 -3.231885 -7.900944 4 158<br /> 163 CH2 -10.328210 -4.122063 -10.011897 22 159 164<br /> 164 O -11.002033 -4.405877 -8.788772 23 163 165<br /> 165 H -11.747928 -4.882888 -9.119113 24 164<br /> 166 N -8.827891 -1.185014 -10.043191 3 160 167 170<br /> 167 CH -8.534213 -0.007321 -10.834642 6 166 168 171<br /> 168 C -7.178139 0.629986 -10.567457 1 167 169 172<br /> 169 O -6.563864 1.294958 -11.398672 2 168<br /> 170 H -9.010662 -1.090494 -9.054373 4 166<br /> 171 CH3 -9.553131 1.095418 -10.561793 7 167<br /> 172 N -6.670808 0.291186 -9.380000 3 168 173 176<br /> 173 CH -5.344463 0.611314 -8.892223 6 172 174 177<br /> 174 C -4.368585 -0.360058 -9.540746 1 173 175 189<br /> 175 O -3.224780 -0.019718 -9.834547 2 174<br /> 176 H -7.311251 -0.051960 -8.678441 4 172<br /> 177 CH2 -5.210331 0.534430 -7.374076 66 173 178<br /> 178 C -4.803338 1.883649 -6.831798 11 177 179 180<br /> 179 C -3.542365 2.389611 -7.169361 11 178 181 184<br /> 180 C -5.429270 2.369834 -5.677748 11 178 182 185<br /> 181 C -3.092810 3.573445 -6.572336 11 179 183 186<br /> 182 C -4.996014 3.575943 -5.114197 11 180 183 187<br /> 183 C -3.855708 4.228289 -5.598085 11 181 182 188<br /> 184 H -3.043694 1.990432 -8.040213 75 179<br /> 185 H -6.206719 1.771486 -5.226139 75 180<br /> 186 H -2.075649 3.893536 -6.743581 75 181<br /> 187 H -5.596239 4.038396 -4.344608 75 182<br /> 188 H -3.478760 5.117300 -5.114380 75 183<br /> 189 N -4.771869 -1.615654 -9.748273 3 174 190 193<br /> 190 CH -4.064973 -2.738544 -10.330523 6 189 191 194<br /> 191 C -3.655445 -2.615989 -11.791259 1 190 192 195<br /> 192 O -2.662021 -3.218566 -12.191821 2 191<br /> 193 H -5.753451 -1.718333 -9.533672 4 189<br /> 194 CH3 -4.977760 -3.956321 -10.218653 7 190<br /> 195 N -4.348846 -1.699705 -12.470850 3 191 196 199<br /> 196 CH -3.932204 -1.206787 -13.768171 6 195 197 200<br /> 197 C -2.626446 -0.435823 -13.637419 1 196 198 206<br /> 198 O -1.812306 -0.517661 -14.554436 2 197<br /> 199 H -5.019102 -1.175252 -11.926968 4 195<br /> 200 CH2 -5.023326 -0.305462 -14.338912 9 196 201<br /> 201 C -4.987996 -0.008177 -15.831178 1 200 202 203<br /> 202 O -4.861783 -0.981549 -16.570811 2 201<br /> 203 N -5.156923 1.258030 -16.219003 12 201 204 205<br /> 204 H -5.444563 1.994055 -15.590010 13 203<br /> 205 H -4.939290 1.442748 -17.187824 13 203<br /> 206 N -2.311139 0.147221 -12.478598 3 197 207 210<br /> 207 CH -1.109183 0.934180 -12.289924 6 206 208 211<br /> 208 C -0.130432 -0.061173 -11.683456 1 207 209 215<br /> 209 O -0.522820 -0.713762 -10.718780 2 208<br /> 210 H -2.905043 0.079770 -11.664456 4 206<br /> 211 CH2 -1.487040 2.128332 -11.418200 9 207 212<br /> 212 CH -2.658713 2.998640 -11.863647 8 211 213 214<br /> 213 CH3 -3.066219 3.993602 -10.780751 7 212<br /> 214 CH3 -2.269763 3.746227 -13.135853 7 212<br /> 215 N 1.141633 -0.125941 -12.083308 3 208 216 221<br /> 216 CH 2.125021 -0.835381 -11.290059 14 215 217 219<br /> 217 C 2.336457 -0.149514 -9.947909 1 216 218 222<br /> 218 O 1.966816 1.014102 -9.807178 2 217<br /> 219 CH2 3.410946 -0.811277 -12.111334 9 216 220<br /> 220 CH2 3.207678 0.172895 -13.259708 9 219 221<br /> 221 CH2 1.691134 0.317298 -13.348689 15 215 220<br /> 222 N 3.079060 -0.814567 -9.059950 3 217 223 226<br /> 223 CH 3.283047 -0.516342 -7.656720 6 222 224 227<br /> 224 C 4.010656 0.809207 -7.483549 1 223 225 231<br /> 225 O 3.823898 1.561629 -6.529911 2 224<br /> 226 H 3.457288 -1.711944 -9.327826 4 222<br /> 227 CH2 4.097831 -1.592580 -6.945020 9 223 228<br /> 228 CH 3.653944 -3.050090 -7.030484 8 227 229 230<br /> 229 CH3 4.716239 -3.919433 -6.363815 7 228<br /> 230 CH3 2.296105 -3.283878 -6.374516 7 228<br /> 231 N 4.799944 1.193667 -8.489253 3 224 232 235<br /> 232 CH 5.671182 2.349758 -8.426027 6 231 233 236<br /> 233 C 4.779640 3.564854 -8.638584 1 232 234 241<br /> 234 O 5.031254 4.659744 -8.140239 2 233<br /> 235 H 5.012319 0.504625 -9.196516 4 231<br /> 236 CH2 6.761242 2.240200 -9.488308 9 232 237<br /> 237 CH2 7.344238 0.830659 -9.532862 16 236 238<br /> 238 C 7.914467 0.245881 -8.248589 17 237 239 240<br /> 239 O 7.706362 -0.967019 -8.029354 18 238<br /> 240 O 8.635669 0.928589 -7.489459 18 238<br /> 241 N 3.700581 3.445359 -9.415486 3 233 242 245<br /> 242 CH 2.702508 4.486076 -9.558167 6 241 243 246<br /> 243 C 1.744424 4.402108 -8.378545 1 242 244 254<br /> 244 O 1.409623 5.448927 -7.828528 2 243<br /> 245 H 3.448111 2.523304 -9.741331 4 241<br /> 246 CH2 1.942282 4.221160 -10.854528 9 242 247<br /> 247 CH2 2.671374 4.489433 -12.167970 9 246 248<br /> 248 CH2 1.785822 3.949040 -13.287099 9 247 249<br /> 249 CH2 2.602487 4.021144 -14.574164 19 248 250<br /> 250 N 2.005898 3.607733 -15.853622 20 249 251 252 253<br /> 251 H 1.579887 4.416271 -16.283600 21 250<br /> 252 H 1.249634 2.960784 -15.681518 21 250<br /> 253 H 2.759194 3.170521 -16.364983 21 250<br /> 254 N 1.378326 3.195418 -7.940257 3 243 255 258<br /> 255 CH 0.503198 2.990723 -6.803660 6 254 256 259<br /> 256 C 1.063586 3.626057 -5.539224 1 255 257 266<br /> 257 O 0.356770 4.524683 -5.088310 2 256<br /> 258 H 1.695233 2.388361 -8.458261 4 254<br /> 259 CH2 0.342269 1.517653 -6.439186 9 255 260<br /> 260 CH2 -0.419778 0.659276 -7.444745 9 259 261<br /> 261 C -0.926795 -0.609050 -6.773354 1 260 262 263<br /> 262 O -1.016183 -0.833427 -5.568320 2 261<br /> 263 N -1.150029 -1.703303 -7.504793 12 261 264 265<br /> 264 H -1.122068 -1.578537 -8.506667 13 263<br /> 265 H -1.451505 -2.568706 -7.080187 13 263<br /> 266 N 2.333410 3.421478 -5.181565 3 256 267 270<br /> 267 CH 2.740766 3.814391 -3.847668 6 266 268 271<br /> 268 C 3.037618 5.303705 -3.746160 1 267 269 278<br /> 269 O 2.945438 5.875163 -2.662011 2 268<br /> 270 H 2.899588 2.759071 -5.692211 4 266<br /> 271 CH2 3.973310 3.101618 -3.298608 9 267 272<br /> 272 CH2 3.692614 1.623052 -3.046161 9 271 273<br /> 273 C 2.326027 1.167744 -2.554614 1 272 274 275<br /> 274 O 1.487607 0.616490 -3.264270 2 273<br /> 275 N 2.131171 1.492250 -1.274399 12 273 276 277<br /> 276 H 2.745585 2.156085 -0.825047 13 275<br /> 277 H 1.406134 1.025209 -0.748762 13 275<br /> 278 N 3.229831 5.896476 -4.926796 3 268 279 282<br /> 279 CH 3.268910 7.297118 -5.295949 6 278 280 283<br /> 280 C 1.906983 7.962604 -5.158957 1 279 281 289<br /> 281 O 1.718632 8.933632 -4.429526 2 280<br /> 282 H 3.136741 5.169812 -5.622061 4 278<br /> 283 CH2 3.783455 7.392523 -6.729412 9 279 284<br /> 284 C 3.759866 8.798026 -7.312927 1 283 285 286<br /> 285 O 2.882899 9.242156 -8.050571 2 284<br /> 286 N 4.717207 9.596584 -6.835407 12 284 287 288<br /> 287 H 5.552789 9.157140 -6.476531 13 286<br /> 288 H 4.658865 10.590400 -7.005780 13 286<br /> 289 N 0.901049 7.474079 -5.888110 3 280 290 293<br /> 290 CH -0.483086 7.895746 -5.810856 6 289 291 294<br /> 291 C -1.044926 7.661573 -4.415871 1 290 292 298<br /> 292 O -1.707825 8.535677 -3.861844 2 291<br /> 293 H 0.960478 6.663442 -6.487639 4 289<br /> 294 CH2 -1.326623 7.245575 -6.903741 9 290 295<br /> 295 CH -1.103055 7.900283 -8.263907 8 294 296 297<br /> 296 CH3 -1.703868 7.021686 -9.357418 7 295<br /> 297 CH3 -1.746257 9.284052 -8.276168 7 295<br /> 298 N -0.667102 6.557299 -3.767757 3 291 299 302<br /> 299 CH -1.311080 6.361602 -2.484560 6 298 300 303<br /> 300 C -1.029990 7.372172 -1.381736 1 299 301 311<br /> 301 O -1.896428 7.704621 -0.576004 2 300<br /> 302 H -0.201377 5.785103 -4.222635 4 298<br /> 303 CH2 -0.982173 4.957012 -1.986941 9 299 304<br /> 304 CH2 -1.721823 3.813434 -2.675288 9 303 305<br /> 305 CH2 -1.246845 2.406280 -2.324591 9 304 306<br /> 306 CH2 -1.922235 1.244564 -3.047736 19 305 307<br /> 307 N -1.127339 0.012970 -2.924621 20 306 308 309 310<br /> 308 H -1.499349 -0.449860 -2.107616 21 307<br /> 309 H -0.165503 0.241965 -2.718386 21 307<br /> 310 H -1.216252 -0.603821 -3.719456 21 307<br /> 311 N 0.181513 7.932594 -1.361413 3 300 312 315<br /> 312 CH 0.610478 9.005196 -0.486706 6 311 313 316<br /> 313 C 0.332521 10.400400 -1.027661 1 312 314 324<br /> 314 O 0.694075 11.396152 -0.404605 2 313<br /> 315 H 0.780427 7.617359 -2.111098 4 311<br /> 316 CH2 2.133358 8.907666 -0.486150 9 312 317<br /> 317 CH2 2.664004 7.882243 0.511647 9 316 318<br /> 318 CH2 2.676824 8.469977 1.919865 9 317 319<br /> 319 CH2 3.961301 9.194813 2.311541 19 318 320<br /> 320 N 4.033522 9.261597 3.779249 20 319 321 322 323<br /> 321 H 4.089221 8.386185 4.279899 21 320<br /> 322 H 3.336463 9.909685 4.117173 21 320<br /> 323 H 4.949754 9.638454 3.975712 21 320<br /> 324 N -0.242449 10.516112 -2.226930 3 313 325 328<br /> 325 CH -0.806779 11.778387 -2.660285 6 324 326 329<br /> 326 C -2.306759 11.785312 -2.402418 1 325 327 334<br /> 327 O -2.829912 12.731492 -1.818040 2 326<br /> 328 H -0.496792 9.641647 -2.663645 4 324<br /> 329 CH2 -0.453715 12.015330 -4.125850 9 325 330<br /> 330 CH2 1.021964 12.396346 -4.202494 16 329 331<br /> 331 C 1.376821 13.806131 -3.751867 17 330 332 333<br /> 332 O 2.216988 13.882909 -2.829520 18 331<br /> 333 O 0.808337 14.769286 -4.310132 18 331<br /> 334 N -2.964651 10.811765 -3.036145 3 326 335 338<br /> 335 CH -4.399218 10.713826 -3.215107 6 334 336 339<br /> 336 C -5.059172 10.195423 -1.945381 1 335 337 347<br /> 337 O -5.969357 10.819505 -1.404524 2 336<br /> 338 H -2.337976 10.152152 -3.474653 4 334<br /> 339 CH2 -4.738623 9.804376 -4.392554 9 335 340<br /> 340 CH2 -6.203167 9.772044 -4.820037 9 339 341<br /> 341 CH2 -6.405087 8.478856 -5.604618 9 340 342<br /> 342 CH2 -7.873648 8.503635 -6.018612 19 341 343<br /> 343 N -8.132718 9.284059 -7.238310 20 342 344 345 346<br /> 344 H -9.110388 9.263490 -7.490972 21 343<br /> 345 H -7.528663 9.002763 -7.997316 21 343<br /> 346 H -7.838548 10.243293 -7.122403 21 343<br /> 347 N -4.485679 9.099937 -1.442150 3 336 348 351<br /> 348 CH2 -5.046535 8.313475 -0.362095 5 347 349<br /> 349 C -4.691191 8.930755 0.982963 1 348 350 352<br /> 350 O -5.485192 9.552592 1.685332 2 349<br /> 351 H -3.552015 8.824191 -1.711102 4 347<br /> 352 N -3.479324 8.608858 1.441204 3 349 353 356<br /> 353 CH -2.947669 9.020046 2.724898 6 352 354 357<br /> 354 C -1.917452 10.125179 2.541001 1 353 355 361<br /> 355 O -1.872434 10.691807 1.451347 2 354<br /> 356 H -2.850406 8.149342 0.798235 4 352<br /> 357 CH2 -2.391499 7.891166 3.588021 9 353 358<br /> 358 CH -3.382645 6.774651 3.903775 8 357 359 360<br /> 359 CH3 -2.676327 5.726863 4.759305 7 358<br /> 360 CH3 -4.591871 7.325056 4.654443 7 358<br /> 361 N -1.219891 10.506676 3.613426 3 354 362 365<br /> 362 CH -0.028862 11.306053 3.408368 30 361 363 366<br /> 363 C 0.773586 11.036963 4.673339 17 362 364 378<br /> 364 O 0.060477 10.779187 5.667083 18 363<br /> 365 H -1.408119 10.227710 4.565712 4 361<br /> 366 CH2 -0.467826 12.763873 3.304697 9 362 367<br /> 367 CH2 0.705715 13.710142 3.067941 57 366 368<br /> 368 CH2 0.444026 14.367852 1.716049 56 367 369<br /> 369 N 1.436851 14.080883 0.680522 54 368 370 373<br /> 370 C 2.662367 14.615724 0.593027 53 369 371 372<br /> 371 N 3.483923 14.207484 -0.383695 51 370 374 375<br /> 372 N 3.034150 15.641125 1.371442 51 370 376 377<br /> 373 H 1.203165 13.240141 0.171950 55 369<br /> 374 H 3.080104 14.064229 -1.298303 52 371<br /> 375 H 4.436513 14.525285 -0.491749 52 371<br /> 376 H 2.575251 15.737990 2.265942 52 372<br /> 377 H 3.950674 16.063121 1.416209 52 372<br /> 378 O 2.013093 10.878956 4.639336 18 363<br /> &lt;/contents&gt;<br /> &lt;/jmol&gt;</div> Mjw99 https://chemwiki.ch.ic.ac.uk/index.php?title=Sandbox&diff=1386 Sandbox 2006-04-02T16:25:38Z <p>Mjw99: </p> <hr /> <div>&lt;jmol&gt;<br /> &lt;contents&gt;<br /> 377 P630_vmut_nat<br /> 1 N -5.775134 -1.766160 5.064349 20 2 5 6 7<br /> 2 CH -5.673801 -3.228144 5.191538 29 1 3 8<br /> 3 C -5.818838 -3.717233 3.757578 1 2 4 12<br /> 4 O -5.603806 -2.915182 2.851533 2 3<br /> 5 H -5.642479 -1.276634 5.937772 21 1<br /> 6 H -6.692589 -1.582187 4.684178 21 1<br /> 7 H -5.093530 -1.446830 4.390891 21 1<br /> 8 CH2 -6.723620 -3.658923 6.211825 9 2 9<br /> 9 CH2 -6.663480 -5.023510 6.892239 34 8 10<br /> 10 S -7.657256 -6.363619 6.190371 35 9 11<br /> 11 CH3 -8.748869 -6.682410 7.598509 36 10<br /> 12 N -6.337149 -4.935226 3.584172 3 3 13 16<br /> 13 CH -6.353156 -5.449847 2.229731 6 12 14 17<br /> 14 C -7.760487 -5.932497 1.908868 1 13 15 21<br /> 15 O -7.821042 -7.040218 1.379975 2 14<br /> 16 H -6.495607 -5.619751 4.309717 4 12<br /> 17 CH2 -5.369454 -6.616397 2.242639 9 13 18<br /> 18 CH -3.900679 -6.214428 2.341626 8 17 19 20<br /> 19 CH3 -3.136912 -7.481011 2.717263 7 18<br /> 20 CH3 -3.320564 -5.596689 1.072555 7 18<br /> 21 N -8.758344 -5.052518 2.019065 3 14 22 25<br /> 22 CH -9.973522 -5.433429 1.327797 6 21 23 26<br /> 23 C -10.240841 -4.330447 0.313670 1 22 24 29<br /> 24 O -9.868170 -3.188938 0.575421 2 23<br /> 25 H -8.569680 -4.108709 2.325220 4 21<br /> 26 CH2 -11.094251 -5.523802 2.359531 22 22 27<br /> 27 O -10.760918 -6.419757 3.416308 23 26 28<br /> 28 H -10.114282 -7.010929 3.062184 24 27<br /> 29 N -11.011010 -4.623309 -0.736709 3 23 30 33<br /> 30 CH -11.435567 -3.581945 -1.650446 6 29 31 34<br /> 31 C -12.214707 -2.451721 -0.993166 1 30 32 38<br /> 32 O -12.108137 -1.300457 -1.409908 2 31<br /> 33 H -11.211446 -5.612954 -0.713762 4 29<br /> 34 CH2 -12.161174 -4.227190 -2.827658 16 30 35<br /> 35 C -12.560330 -3.152903 -3.829189 17 34 36 37<br /> 36 O -11.648673 -2.654886 -4.524429 18 35<br /> 37 O -13.756839 -2.798398 -3.901253 18 35<br /> 38 N -12.919729 -2.775593 0.093239 3 31 39 42<br /> 39 CH -13.809549 -1.891392 0.818505 6 38 40 43<br /> 40 C -12.909397 -1.014386 1.677034 1 39 41 48<br /> 41 O -13.351748 0.084096 2.005827 2 40<br /> 42 H -12.943923 -3.758553 0.324116 4 38<br /> 43 CH2 -14.732900 -2.701196 1.724218 9 39 44<br /> 44 CH2 -15.958562 -3.193719 0.960119 16 43 45<br /> 45 C -16.724454 -1.972295 0.472251 17 44 46 47<br /> 46 O -16.543332 -1.553579 -0.691524 18 45<br /> 47 O -17.595617 -1.409661 1.170117 18 45<br /> 48 N -11.673200 -1.440305 1.946543 3 40 49 52<br /> 49 CH -10.841401 -0.735938 2.901310 6 48 50 53<br /> 50 C -9.895482 0.087133 2.038595 1 49 51 57<br /> 51 O -9.625202 1.241862 2.361072 2 50<br /> 52 H -11.351264 -2.268278 1.466004 4 48<br /> 53 CH2 -10.221140 -1.791145 3.812623 16 49 54<br /> 54 C -9.372272 -1.235964 4.947383 17 53 55 56<br /> 55 O -8.170797 -0.987768 4.707891 18 54<br /> 56 O -9.895791 -0.929974 6.040451 18 54<br /> 57 N -9.519232 -0.472105 0.886243 3 50 58 61<br /> 58 CH -8.937418 0.261422 -0.219664 6 57 59 62<br /> 59 C -9.672322 1.559276 -0.522942 1 58 60 74<br /> 60 O -9.060530 2.622451 -0.599163 2 59<br /> 61 H -9.610858 -1.455982 0.677220 4 57<br /> 62 CH2 -8.873004 -0.617690 -1.465332 66 58 63<br /> 63 C -7.442243 -1.003680 -1.755222 11 62 64 65<br /> 64 C -6.828747 -0.372498 -2.843905 11 63 66 69<br /> 65 C -6.657205 -1.912401 -1.035539 11 63 67 70<br /> 66 C -5.496724 -0.618850 -3.197495 11 64 68 71<br /> 67 C -5.298458 -2.098062 -1.317207 11 65 68 72<br /> 68 C -4.720454 -1.512421 -2.449875 11 66 67 73<br /> 69 H -7.444405 0.425735 -3.231447 75 64<br /> 70 H -7.066571 -2.637609 -0.347865 75 65<br /> 71 H -5.158302 -0.246139 -4.152983 75 66<br /> 72 H -4.797621 -2.831908 -0.703177 75 67<br /> 73 H -3.702013 -1.697106 -2.758207 75 68<br /> 74 N -11.000286 1.473710 -0.629783 3 59 75 78<br /> 75 CH -11.746064 2.588990 -1.177111 6 74 76 79<br /> 76 C -12.128650 3.541889 -0.053681 1 75 77 87<br /> 77 O -12.629265 4.631597 -0.322685 2 76<br /> 78 H -11.419431 0.563950 -0.759220 4 74<br /> 79 CH2 -12.989553 2.379543 -2.036496 9 75 80<br /> 80 CH2 -12.762038 1.282964 -3.073043 9 79 81<br /> 81 CH2 -14.007799 1.152128 -3.944616 9 80 82<br /> 82 CH2 -15.197780 0.458608 -3.287616 19 81 83<br /> 83 N -14.816769 -0.860881 -2.760719 20 82 84 85 86<br /> 84 H -15.481889 -1.174828 -2.068509 21 83<br /> 85 H -14.008908 -0.870893 -2.154616 21 83<br /> 86 H -14.515562 -1.606372 -3.371962 21 83<br /> 87 N -11.815321 3.176012 1.191383 3 76 88 91<br /> 88 CH -11.922828 4.070978 2.325878 6 87 89 92<br /> 89 C -10.621908 4.852150 2.443621 1 88 90 93<br /> 90 O -10.594488 6.077646 2.532215 2 89<br /> 91 H -11.227988 2.355030 1.225002 4 87<br /> 92 CH3 -12.208271 3.254199 3.582887 7 88<br /> 93 N -9.517309 4.103373 2.405934 3 89 94 97<br /> 94 CH -8.219775 4.678346 2.698190 6 93 95 98<br /> 95 C -7.612904 5.383982 1.493918 1 94 96 101<br /> 96 O -7.292780 6.570433 1.511139 2 95<br /> 97 H -9.592836 3.107459 2.556106 4 93<br /> 98 CH -7.332396 3.523695 3.154280 8 94 99 100<br /> 99 CH3 -5.850486 3.844489 3.326640 7 98<br /> 100 CH3 -7.701759 2.903115 4.498574 7 98<br /> 101 N -7.569459 4.686726 0.356302 3 95 102 105<br /> 102 CH -6.888441 5.215541 -0.808245 6 101 103 106<br /> 103 C -7.855530 5.846222 -1.799944 1 102 104 118<br /> 104 O -7.604676 6.820645 -2.505644 2 103<br /> 105 H -8.134097 3.857442 0.239802 4 101<br /> 106 CH2 -5.967704 4.115202 -1.328026 66 102 107<br /> 107 C -4.905133 3.383484 -0.543403 11 106 108 109<br /> 108 C -3.915093 4.011351 0.221844 11 107 110 113<br /> 109 C -5.025907 1.989270 -0.503632 11 107 111 114<br /> 110 C -3.149496 3.203504 1.071106 11 108 112 115<br /> 111 C -4.129713 1.154179 0.174203 11 109 112 116<br /> 112 C -3.171710 1.808253 0.958052 11 110 111 117<br /> 113 H -3.752645 5.051921 -0.017373 75 108<br /> 114 H -5.889438 1.540324 -0.971777 75 109<br /> 115 H -2.301863 3.613691 1.599941 75 110<br /> 116 H -4.398385 0.110471 0.244113 75 111<br /> 117 H -2.349207 1.263682 1.397748 75 112<br /> 118 N -9.067378 5.294636 -1.896916 3 103 119 122<br /> 119 CH2 -10.210623 5.911888 -2.538469 5 118 120<br /> 120 C -10.528644 5.374894 -3.926628 1 119 121 123<br /> 121 O -11.368824 5.841703 -4.692544 2 120<br /> 122 H -9.297896 4.591449 -1.209538 4 118<br /> 123 N -9.834467 4.293638 -4.288886 3 120 124 127<br /> 124 CH -10.015329 3.745255 -5.617858 6 123 125 128<br /> 125 C -10.100376 2.227093 -5.551272 1 124 126 132<br /> 126 O -9.505199 1.630858 -4.656448 2 125<br /> 127 H -9.526709 3.676840 -3.550683 4 123<br /> 128 CH2 -8.829804 4.290430 -6.409056 9 124 129<br /> 129 CH2 -8.752812 4.059814 -7.915563 34 128 130<br /> 130 S -7.314553 4.955021 -8.552836 35 129 131<br /> 131 CH3 -7.552257 4.789146 -10.339476 36 130<br /> 132 N -10.767334 1.573326 -6.505203 3 125 133 136<br /> 133 CH -10.913602 0.132141 -6.539705 6 132 134 137<br /> 134 C -9.575408 -0.592810 -6.552647 1 133 135 141<br /> 135 O -8.691262 -0.105016 -7.253207 2 134<br /> 136 H -11.105719 2.066818 -7.318875 4 132<br /> 137 CH -11.868018 -0.078564 -7.711613 25 133 138 139<br /> 138 O -12.141155 1.091374 -8.477946 23 137 140<br /> 139 CH3 -13.210750 -0.594935 -7.202584 7 137<br /> 140 H -12.752186 0.932505 -9.181102 24 138<br /> 141 N -9.413033 -1.762604 -5.930198 3 134 142 145<br /> 142 CH -8.251515 -2.605432 -6.130496 6 141 143 146<br /> 143 C -7.921050 -3.059901 -7.544969 1 142 144 158<br /> 144 O -6.746635 -2.954282 -7.891429 2 143<br /> 145 H -10.174541 -2.283960 -5.519841 4 141<br /> 146 CH2 -8.554496 -3.727663 -5.141821 9 142 147<br /> 147 CH2 -7.348472 -4.502827 -4.619038 57 146 148<br /> 148 CH2 -7.711913 -5.728272 -3.785448 56 147 149<br /> 149 N -7.896349 -6.968277 -4.539595 54 148 150 153<br /> 150 C -7.437775 -8.172257 -4.171165 53 149 151 152<br /> 151 N -7.265846 -8.618406 -2.919370 51 150 154 155<br /> 152 N -7.283841 -9.108011 -5.117879 51 150 156 157<br /> 153 H -8.067760 -6.758864 -5.512665 55 149<br /> 154 H -7.758326 -8.198072 -2.144204 52 151<br /> 155 H -7.274399 -9.620602 -2.794349 52 151<br /> 156 H -7.779889 -9.007817 -5.991949 52 152<br /> 157 H -7.052522 -10.004209 -4.713628 52 152<br /> 158 N -8.966328 -3.250862 -8.353147 3 143 159 162<br /> 159 CH -8.917990 -3.596470 -9.759497 6 158 160 163<br /> 160 C -8.526509 -2.372096 -10.574442 1 159 161 166<br /> 161 O -8.143579 -2.501736 -11.735045 2 160<br /> 162 H -9.869241 -3.231885 -7.900944 4 158<br /> 163 CH2 -10.328210 -4.122063 -10.011897 22 159 164<br /> 164 O -11.002033 -4.405877 -8.788772 23 163 165<br /> 165 H -11.747928 -4.882888 -9.119113 24 164<br /> 166 N -8.827891 -1.185014 -10.043191 3 160 167 170<br /> 167 CH -8.534213 -0.007321 -10.834642 6 166 168 171<br /> 168 C -7.178139 0.629986 -10.567457 1 167 169 172<br /> 169 O -6.563864 1.294958 -11.398672 2 168<br /> 170 H -9.010662 -1.090494 -9.054373 4 166<br /> 171 CH3 -9.553131 1.095418 -10.561793 7 167<br /> 172 N -6.670808 0.291186 -9.380000 3 168 173 176<br /> 173 CH -5.344463 0.611314 -8.892223 6 172 174 177<br /> 174 C -4.368585 -0.360058 -9.540746 1 173 175 189<br /> 175 O -3.224780 -0.019718 -9.834547 2 174<br /> 176 H -7.311251 -0.051960 -8.678441 4 172<br /> 177 CH2 -5.210331 0.534430 -7.374076 66 173 178<br /> 178 C -4.803338 1.883649 -6.831798 11 177 179 180<br /> 179 C -3.542365 2.389611 -7.169361 11 178 181 184<br /> 180 C -5.429270 2.369834 -5.677748 11 178 182 185<br /> 181 C -3.092810 3.573445 -6.572336 11 179 183 186<br /> 182 C -4.996014 3.575943 -5.114197 11 180 183 187<br /> 183 C -3.855708 4.228289 -5.598085 11 181 182 188<br /> 184 H -3.043694 1.990432 -8.040213 75 179<br /> 185 H -6.206719 1.771486 -5.226139 75 180<br /> 186 H -2.075649 3.893536 -6.743581 75 181<br /> 187 H -5.596239 4.038396 -4.344608 75 182<br /> 188 H -3.478760 5.117300 -5.114380 75 183<br /> 189 N -4.771869 -1.615654 -9.748273 3 174 190 193<br /> 190 CH -4.064973 -2.738544 -10.330523 6 189 191 194<br /> 191 C -3.655445 -2.615989 -11.791259 1 190 192 195<br /> 192 O -2.662021 -3.218566 -12.191821 2 191<br /> 193 H -5.753451 -1.718333 -9.533672 4 189<br /> 194 CH3 -4.977760 -3.956321 -10.218653 7 190<br /> 195 N -4.348846 -1.699705 -12.470850 3 191 196 199<br /> 196 CH -3.932204 -1.206787 -13.768171 6 195 197 200<br /> 197 C -2.626446 -0.435823 -13.637419 1 196 198 206<br /> 198 O -1.812306 -0.517661 -14.554436 2 197<br /> 199 H -5.019102 -1.175252 -11.926968 4 195<br /> 200 CH2 -5.023326 -0.305462 -14.338912 9 196 201<br /> 201 C -4.987996 -0.008177 -15.831178 1 200 202 203<br /> 202 O -4.861783 -0.981549 -16.570811 2 201<br /> 203 N -5.156923 1.258030 -16.219003 12 201 204 205<br /> 204 H -5.444563 1.994055 -15.590010 13 203<br /> 205 H -4.939290 1.442748 -17.187824 13 203<br /> 206 N -2.311139 0.147221 -12.478598 3 197 207 210<br /> 207 CH -1.109183 0.934180 -12.289924 6 206 208 211<br /> 208 C -0.130432 -0.061173 -11.683456 1 207 209 215<br /> 209 O -0.522820 -0.713762 -10.718780 2 208<br /> 210 H -2.905043 0.079770 -11.664456 4 206<br /> 211 CH2 -1.487040 2.128332 -11.418200 9 207 212<br /> 212 CH -2.658713 2.998640 -11.863647 8 211 213 214<br /> 213 CH3 -3.066219 3.993602 -10.780751 7 212<br /> 214 CH3 -2.269763 3.746227 -13.135853 7 212<br /> 215 N 1.141633 -0.125941 -12.083308 3 208 216 221<br /> 216 CH 2.125021 -0.835381 -11.290059 14 215 217 219<br /> 217 C 2.336457 -0.149514 -9.947909 1 216 218 222<br /> 218 O 1.966816 1.014102 -9.807178 2 217<br /> 219 CH2 3.410946 -0.811277 -12.111334 9 216 220<br /> 220 CH2 3.207678 0.172895 -13.259708 9 219 221<br /> 221 CH2 1.691134 0.317298 -13.348689 15 215 220<br /> 222 N 3.079060 -0.814567 -9.059950 3 217 223 226<br /> 223 CH 3.283047 -0.516342 -7.656720 6 222 224 227<br /> 224 C 4.010656 0.809207 -7.483549 1 223 225 231<br /> 225 O 3.823898 1.561629 -6.529911 2 224<br /> 226 H 3.457288 -1.711944 -9.327826 4 222<br /> 227 CH2 4.097831 -1.592580 -6.945020 9 223 228<br /> 228 CH 3.653944 -3.050090 -7.030484 8 227 229 230<br /> 229 CH3 4.716239 -3.919433 -6.363815 7 228<br /> 230 CH3 2.296105 -3.283878 -6.374516 7 228<br /> 231 N 4.799944 1.193667 -8.489253 3 224 232 235<br /> 232 CH 5.671182 2.349758 -8.426027 6 231 233 236<br /> 233 C 4.779640 3.564854 -8.638584 1 232 234 241<br /> 234 O 5.031254 4.659744 -8.140239 2 233<br /> 235 H 5.012319 0.504625 -9.196516 4 231<br /> 236 CH2 6.761242 2.240200 -9.488308 9 232 237<br /> 237 CH2 7.344238 0.830659 -9.532862 16 236 238<br /> 238 C 7.914467 0.245881 -8.248589 17 237 239 240<br /> 239 O 7.706362 -0.967019 -8.029354 18 238<br /> 240 O 8.635669 0.928589 -7.489459 18 238<br /> 241 N 3.700581 3.445359 -9.415486 3 233 242 245<br /> 242 CH 2.702508 4.486076 -9.558167 6 241 243 246<br /> 243 C 1.744424 4.402108 -8.378545 1 242 244 254<br /> 244 O 1.409623 5.448927 -7.828528 2 243<br /> 245 H 3.448111 2.523304 -9.741331 4 241<br /> 246 CH2 1.942282 4.221160 -10.854528 9 242 247<br /> 247 CH2 2.671374 4.489433 -12.167970 9 246 248<br /> 248 CH2 1.785822 3.949040 -13.287099 9 247 249<br /> 249 CH2 2.602487 4.021144 -14.574164 19 248 250<br /> 250 N 2.005898 3.607733 -15.853622 20 249 251 252 253<br /> 251 H 1.579887 4.416271 -16.283600 21 250<br /> 252 H 1.249634 2.960784 -15.681518 21 250<br /> 253 H 2.759194 3.170521 -16.364983 21 250<br /> 254 N 1.378326 3.195418 -7.940257 3 243 255 258<br /> 255 CH 0.503198 2.990723 -6.803660 6 254 256 259<br /> 256 C 1.063586 3.626057 -5.539224 1 255 257 266<br /> 257 O 0.356770 4.524683 -5.088310 2 256<br /> 258 H 1.695233 2.388361 -8.458261 4 254<br /> 259 CH2 0.342269 1.517653 -6.439186 9 255 260<br /> 260 CH2 -0.419778 0.659276 -7.444745 9 259 261<br /> 261 C -0.926795 -0.609050 -6.773354 1 260 262 263<br /> 262 O -1.016183 -0.833427 -5.568320 2 261<br /> 263 N -1.150029 -1.703303 -7.504793 12 261 264 265<br /> 264 H -1.122068 -1.578537 -8.506667 13 263<br /> 265 H -1.451505 -2.568706 -7.080187 13 263<br /> 266 N 2.333410 3.421478 -5.181565 3 256 267 270<br /> 267 CH 2.740766 3.814391 -3.847668 6 266 268 271<br /> 268 C 3.037618 5.303705 -3.746160 1 267 269 278<br /> 269 O 2.945438 5.875163 -2.662011 2 268<br /> 270 H 2.899588 2.759071 -5.692211 4 266<br /> 271 CH2 3.973310 3.101618 -3.298608 9 267 272<br /> 272 CH2 3.692614 1.623052 -3.046161 9 271 273<br /> 273 C 2.326027 1.167744 -2.554614 1 272 274 275<br /> 274 O 1.487607 0.616490 -3.264270 2 273<br /> 275 N 2.131171 1.492250 -1.274399 12 273 276 277<br /> 276 H 2.745585 2.156085 -0.825047 13 275<br /> 277 H 1.406134 1.025209 -0.748762 13 275<br /> 278 N 3.229831 5.896476 -4.926796 3 268 279 282<br /> 279 CH 3.268910 7.297118 -5.295949 6 278 280 283<br /> 280 C 1.906983 7.962604 -5.158957 1 279 281 289<br /> 281 O 1.718632 8.933632 -4.429526 2 280<br /> 282 H 3.136741 5.169812 -5.622061 4 278<br /> 283 CH2 3.783455 7.392523 -6.729412 9 279 284<br /> 284 C 3.759866 8.798026 -7.312927 1 283 285 286<br /> 285 O 2.882899 9.242156 -8.050571 2 284<br /> 286 N 4.717207 9.596584 -6.835407 12 284 287 288<br /> 287 H 5.552789 9.157140 -6.476531 13 286<br /> 288 H 4.658865 10.590400 -7.005780 13 286<br /> 289 N 0.901049 7.474079 -5.888110 3 280 290 293<br /> 290 CH -0.483086 7.895746 -5.810856 6 289 291 294<br /> 291 C -1.044926 7.661573 -4.415871 1 290 292 298<br /> 292 O -1.707825 8.535677 -3.861844 2 291<br /> 293 H 0.960478 6.663442 -6.487639 4 289<br /> 294 CH2 -1.326623 7.245575 -6.903741 9 290 295<br /> 295 CH -1.103055 7.900283 -8.263907 8 294 296 297<br /> 296 CH3 -1.703868 7.021686 -9.357418 7 295<br /> 297 CH3 -1.746257 9.284052 -8.276168 7 295<br /> 298 N -0.667102 6.557299 -3.767757 3 291 299 302<br /> 299 CH -1.311080 6.361602 -2.484560 6 298 300 303<br /> 300 C -1.029990 7.372172 -1.381736 1 299 301 311<br /> 301 O -1.896428 7.704621 -0.576004 2 300<br /> 302 H -0.201377 5.785103 -4.222635 4 298<br /> 303 CH2 -0.982173 4.957012 -1.986941 9 299 304<br /> 304 CH2 -1.721823 3.813434 -2.675288 9 303 305<br /> 305 CH2 -1.246845 2.406280 -2.324591 9 304 306<br /> 306 CH2 -1.922235 1.244564 -3.047736 19 305 307<br /> 307 N -1.127339 0.012970 -2.924621 20 306 308 309 310<br /> 308 H -1.499349 -0.449860 -2.107616 21 307<br /> 309 H -0.165503 0.241965 -2.718386 21 307<br /> 310 H -1.216252 -0.603821 -3.719456 21 307<br /> 311 N 0.181513 7.932594 -1.361413 3 300 312 315<br /> 312 CH 0.610478 9.005196 -0.486706 6 311 313 316<br /> 313 C 0.332521 10.400400 -1.027661 1 312 314 324<br /> 314 O 0.694075 11.396152 -0.404605 2 313<br /> 315 H 0.780427 7.617359 -2.111098 4 311<br /> 316 CH2 2.133358 8.907666 -0.486150 9 312 317<br /> 317 CH2 2.664004 7.882243 0.511647 9 316 318<br /> 318 CH2 2.676824 8.469977 1.919865 9 317 319<br /> 319 CH2 3.961301 9.194813 2.311541 19 318 320<br /> 320 N 4.033522 9.261597 3.779249 20 319 321 322 323<br /> 321 H 4.089221 8.386185 4.279899 21 320<br /> 322 H 3.336463 9.909685 4.117173 21 320<br /> 323 H 4.949754 9.638454 3.975712 21 320<br /> 324 N -0.242449 10.516112 -2.226930 3 313 325 328<br /> 325 CH -0.806779 11.778387 -2.660285 6 324 326 329<br /> 326 C -2.306759 11.785312 -2.402418 1 325 327 334<br /> 327 O -2.829912 12.731492 -1.818040 2 326<br /> 328 H -0.496792 9.641647 -2.663645 4 324<br /> 329 CH2 -0.453715 12.015330 -4.125850 9 325 330<br /> 330 CH2 1.021964 12.396346 -4.202494 16 329 331<br /> 331 C 1.376821 13.806131 -3.751867 17 330 332 333<br /> 332 O 2.216988 13.882909 -2.829520 18 331<br /> 333 O 0.808337 14.769286 -4.310132 18 331<br /> 334 N -2.964651 10.811765 -3.036145 3 326 335 338<br /> 335 CH -4.399218 10.713826 -3.215107 6 334 336 339<br /> 336 C -5.059172 10.195423 -1.945381 1 335 337 347<br /> 337 O -5.969357 10.819505 -1.404524 2 336<br /> 338 H -2.337976 10.152152 -3.474653 4 334<br /> 339 CH2 -4.738623 9.804376 -4.392554 9 335 340<br /> 340 CH2 -6.203167 9.772044 -4.820037 9 339 341<br /> 341 CH2 -6.405087 8.478856 -5.604618 9 340 342<br /> 342 CH2 -7.873648 8.503635 -6.018612 19 341 343<br /> 343 N -8.132718 9.284059 -7.238310 20 342 344 345 346<br /> 344 H -9.110388 9.263490 -7.490972 21 343<br /> 345 H -7.528663 9.002763 -7.997316 21 343<br /> 346 H -7.838548 10.243293 -7.122403 21 343<br /> 347 N -4.485679 9.099937 -1.442150 3 336 348 351<br /> 348 CH2 -5.046535 8.313475 -0.362095 5 347 349<br /> 349 C -4.691191 8.930755 0.982963 1 348 350 352<br /> 350 O -5.485192 9.552592 1.685332 2 349<br /> 351 H -3.552015 8.824191 -1.711102 4 347<br /> 352 N -3.479324 8.608858 1.441204 3 349 353 356<br /> 353 CH -2.947669 9.020046 2.724898 6 352 354 357<br /> 354 C -1.917452 10.125179 2.541001 1 353 355 361<br /> 355 O -1.872434 10.691807 1.451347 2 354<br /> 356 H -2.850406 8.149342 0.798235 4 352<br /> 357 CH2 -2.391499 7.891166 3.588021 9 353 358<br /> 358 CH -3.382645 6.774651 3.903775 8 357 359 360<br /> 359 CH3 -2.676327 5.726863 4.759305 7 358<br /> 360 CH3 -4.591871 7.325056 4.654443 7 358<br /> 361 N -1.219891 10.506676 3.613426 3 354 362 365<br /> 362 CH -0.028862 11.306053 3.408368 30 361 363 366<br /> 363 C 0.773586 11.036963 4.673339 17 362 364 378<br /> 364 O 0.060477 10.779187 5.667083 18 363<br /> 365 H -1.408119 10.227710 4.565712 4 361<br /> 366 CH2 -0.467826 12.763873 3.304697 9 362 367<br /> 367 CH2 0.705715 13.710142 3.067941 57 366 368<br /> 368 CH2 0.444026 14.367852 1.716049 56 367 369<br /> 369 N 1.436851 14.080883 0.680522 54 368 370 373<br /> 370 C 2.662367 14.615724 0.593027 53 369 371 372<br /> 371 N 3.483923 14.207484 -0.383695 51 370 374 375<br /> 372 N 3.034150 15.641125 1.371442 51 370 376 377<br /> 373 H 1.203165 13.240141 0.171950 55 369<br /> 374 H 3.080104 14.064229 -1.298303 52 371<br /> 375 H 4.436513 14.525285 -0.491749 52 371<br /> 376 H 2.575251 15.737990 2.265942 52 372<br /> 377 H 3.950674 16.063121 1.416209 52 372<br /> 378 O 2.013093 10.878956 4.639336 18 363<br /> &lt;/contents&gt;<br /> &lt;/jmol&gt;</div> Mjw99 https://chemwiki.ch.ic.ac.uk/index.php?title=Sandbox&diff=1385 Sandbox 2006-04-02T16:24:35Z <p>Mjw99: </p> <hr /> <div>&lt;jmol&gt;<br /> &lt;contents&gt;<br /> 377 P630_vmut_nat<br /> 1 N -5.775134 -1.766160 5.064349 20 2 5 6 7<br /> 2 CH -5.673801 -3.228144 5.191538 29 1 3 8<br /> 3 C -5.818838 -3.717233 3.757578 1 2 4 12<br /> 4 O -5.603806 -2.915182 2.851533 2 3<br /> 5 H -5.642479 -1.276634 5.937772 21 1<br /> 6 H -6.692589 -1.582187 4.684178 21 1<br /> 7 H -5.093530 -1.446830 4.390891 21 1<br /> 8 CH2 -6.723620 -3.658923 6.211825 9 2 9<br /> 9 CH2 -6.663480 -5.023510 6.892239 34 8 10<br /> 10 S -7.657256 -6.363619 6.190371 35 9 11<br /> 11 CH3 -8.748869 -6.682410 7.598509 36 10<br /> 12 N -6.337149 -4.935226 3.584172 3 3 13 16<br /> 13 CH -6.353156 -5.449847 2.229731 6 12 14 17<br /> 14 C -7.760487 -5.932497 1.908868 1 13 15 21<br /> 15 O -7.821042 -7.040218 1.379975 2 14<br /> 16 H -6.495607 -5.619751 4.309717 4 12<br /> 17 CH2 -5.369454 -6.616397 2.242639 9 13 18<br /> 18 CH -3.900679 -6.214428 2.341626 8 17 19 20<br /> 19 CH3 -3.136912 -7.481011 2.717263 7 18<br /> 20 CH3 -3.320564 -5.596689 1.072555 7 18<br /> 21 N -8.758344 -5.052518 2.019065 3 14 22 25<br /> 22 CH -9.973522 -5.433429 1.327797 6 21 23 26<br /> 23 C -10.240841 -4.330447 0.313670 1 22 24 29<br /> 24 O -9.868170 -3.188938 0.575421 2 23<br /> 25 H -8.569680 -4.108709 2.325220 4 21<br /> 26 CH2 -11.094251 -5.523802 2.359531 22 22 27<br /> 27 O -10.760918 -6.419757 3.416308 23 26 28<br /> 28 H -10.114282 -7.010929 3.062184 24 27<br /> 29 N -11.011010 -4.623309 -0.736709 3 23 30 33<br /> 30 CH -11.435567 -3.581945 -1.650446 6 29 31 34<br /> 31 C -12.214707 -2.451721 -0.993166 1 30 32 38<br /> 32 O -12.108137 -1.300457 -1.409908 2 31<br /> 33 H -11.211446 -5.612954 -0.713762 4 29<br /> 34 CH2 -12.161174 -4.227190 -2.827658 16 30 35<br /> 35 C -12.560330 -3.152903 -3.829189 17 34 36 37<br /> 36 O -11.648673 -2.654886 -4.524429 18 35<br /> 37 O -13.756839 -2.798398 -3.901253 18 35<br /> 38 N -12.919729 -2.775593 0.093239 3 31 39 42<br /> 39 CH -13.809549 -1.891392 0.818505 6 38 40 43<br /> 40 C -12.909397 -1.014386 1.677034 1 39 41 48<br /> 41 O -13.351748 0.084096 2.005827 2 40<br /> 42 H -12.943923 -3.758553 0.324116 4 38<br /> 43 CH2 -14.732900 -2.701196 1.724218 9 39 44<br /> 44 CH2 -15.958562 -3.193719 0.960119 16 43 45<br /> 45 C -16.724454 -1.972295 0.472251 17 44 46 47<br /> 46 O -16.543332 -1.553579 -0.691524 18 45<br /> 47 O -17.595617 -1.409661 1.170117 18 45<br /> 48 N -11.673200 -1.440305 1.946543 3 40 49 52<br /> 49 CH -10.841401 -0.735938 2.901310 6 48 50 53<br /> 50 C -9.895482 0.087133 2.038595 1 49 51 57<br /> 51 O -9.625202 1.241862 2.361072 2 50<br /> 52 H -11.351264 -2.268278 1.466004 4 48<br /> 53 CH2 -10.221140 -1.791145 3.812623 16 49 54<br /> 54 C -9.372272 -1.235964 4.947383 17 53 55 56<br /> 55 O -8.170797 -0.987768 4.707891 18 54<br /> 56 O -9.895791 -0.929974 6.040451 18 54<br /> 57 N -9.519232 -0.472105 0.886243 3 50 58 61<br /> 58 CH -8.937418 0.261422 -0.219664 6 57 59 62<br /> 59 C -9.672322 1.559276 -0.522942 1 58 60 74<br /> 60 O -9.060530 2.622451 -0.599163 2 59<br /> 61 H -9.610858 -1.455982 0.677220 4 57<br /> 62 CH2 -8.873004 -0.617690 -1.465332 66 58 63<br /> 63 C -7.442243 -1.003680 -1.755222 11 62 64 65<br /> 64 C -6.828747 -0.372498 -2.843905 11 63 66 69<br /> 65 C -6.657205 -1.912401 -1.035539 11 63 67 70<br /> 66 C -5.496724 -0.618850 -3.197495 11 64 68 71<br /> 67 C -5.298458 -2.098062 -1.317207 11 65 68 72<br /> 68 C -4.720454 -1.512421 -2.449875 11 66 67 73<br /> 69 H -7.444405 0.425735 -3.231447 75 64<br /> 70 H -7.066571 -2.637609 -0.347865 75 65<br /> 71 H -5.158302 -0.246139 -4.152983 75 66<br /> 72 H -4.797621 -2.831908 -0.703177 75 67<br /> 73 H -3.702013 -1.697106 -2.758207 75 68<br /> 74 N -11.000286 1.473710 -0.629783 3 59 75 78<br /> 75 CH -11.746064 2.588990 -1.177111 6 74 76 79<br /> 76 C -12.128650 3.541889 -0.053681 1 75 77 87<br /> 77 O -12.629265 4.631597 -0.322685 2 76<br /> 78 H -11.419431 0.563950 -0.759220 4 74<br /> 79 CH2 -12.989553 2.379543 -2.036496 9 75 80<br /> 80 CH2 -12.762038 1.282964 -3.073043 9 79 81<br /> 81 CH2 -14.007799 1.152128 -3.944616 9 80 82<br /> 82 CH2 -15.197780 0.458608 -3.287616 19 81 83<br /> 83 N -14.816769 -0.860881 -2.760719 20 82 84 85 86<br /> 84 H -15.481889 -1.174828 -2.068509 21 83<br /> 85 H -14.008908 -0.870893 -2.154616 21 83<br /> 86 H -14.515562 -1.606372 -3.371962 21 83<br /> 87 N -11.815321 3.176012 1.191383 3 76 88 91<br /> 88 CH -11.922828 4.070978 2.325878 6 87 89 92<br /> 89 C -10.621908 4.852150 2.443621 1 88 90 93<br /> 90 O -10.594488 6.077646 2.532215 2 89<br /> 91 H -11.227988 2.355030 1.225002 4 87<br /> 92 CH3 -12.208271 3.254199 3.582887 7 88<br /> 93 N -9.517309 4.103373 2.405934 3 89 94 97<br /> 94 CH -8.219775 4.678346 2.698190 6 93 95 98<br /> 95 C -7.612904 5.383982 1.493918 1 94 96 101<br /> 96 O -7.292780 6.570433 1.511139 2 95<br /> 97 H -9.592836 3.107459 2.556106 4 93<br /> 98 CH -7.332396 3.523695 3.154280 8 94 99 100<br /> 99 CH3 -5.850486 3.844489 3.326640 7 98<br /> 100 CH3 -7.701759 2.903115 4.498574 7 98<br /> 101 N -7.569459 4.686726 0.356302 3 95 102 105<br /> 102 CH -6.888441 5.215541 -0.808245 6 101 103 106<br /> 103 C -7.855530 5.846222 -1.799944 1 102 104 118<br /> 104 O -7.604676 6.820645 -2.505644 2 103<br /> 105 H -8.134097 3.857442 0.239802 4 101<br /> 106 CH2 -5.967704 4.115202 -1.328026 66 102 107<br /> 107 C -4.905133 3.383484 -0.543403 11 106 108 109<br /> 108 C -3.915093 4.011351 0.221844 11 107 110 113<br /> 109 C -5.025907 1.989270 -0.503632 11 107 111 114<br /> 110 C -3.149496 3.203504 1.071106 11 108 112 115<br /> 111 C -4.129713 1.154179 0.174203 11 109 112 116<br /> 112 C -3.171710 1.808253 0.958052 11 110 111 117<br /> 113 H -3.752645 5.051921 -0.017373 75 108<br /> 114 H -5.889438 1.540324 -0.971777 75 109<br /> 115 H -2.301863 3.613691 1.599941 75 110<br /> 116 H -4.398385 0.110471 0.244113 75 111<br /> 117 H -2.349207 1.263682 1.397748 75 112<br /> 118 N -9.067378 5.294636 -1.896916 3 103 119 122<br /> 119 CH2 -10.210623 5.911888 -2.538469 5 118 120<br /> 120 C -10.528644 5.374894 -3.926628 1 119 121 123<br /> 121 O -11.368824 5.841703 -4.692544 2 120<br /> 122 H -9.297896 4.591449 -1.209538 4 118<br /> 123 N -9.834467 4.293638 -4.288886 3 120 124 127<br /> 124 CH -10.015329 3.745255 -5.617858 6 123 125 128<br /> 125 C -10.100376 2.227093 -5.551272 1 124 126 132<br /> 126 O -9.505199 1.630858 -4.656448 2 125<br /> 127 H -9.526709 3.676840 -3.550683 4 123<br /> 128 CH2 -8.829804 4.290430 -6.409056 9 124 129<br /> 129 CH2 -8.752812 4.059814 -7.915563 34 128 130<br /> 130 S -7.314553 4.955021 -8.552836 35 129 131<br /> 131 CH3 -7.552257 4.789146 -10.339476 36 130<br /> 132 N -10.767334 1.573326 -6.505203 3 125 133 136<br /> 133 CH -10.913602 0.132141 -6.539705 6 132 134 137<br /> 134 C -9.575408 -0.592810 -6.552647 1 133 135 141<br /> 135 O -8.691262 -0.105016 -7.253207 2 134<br /> 136 H -11.105719 2.066818 -7.318875 4 132<br /> 137 CH -11.868018 -0.078564 -7.711613 25 133 138 139<br /> 138 O -12.141155 1.091374 -8.477946 23 137 140<br /> 139 CH3 -13.210750 -0.594935 -7.202584 7 137<br /> 140 H -12.752186 0.932505 -9.181102 24 138<br /> 141 N -9.413033 -1.762604 -5.930198 3 134 142 145<br /> 142 CH -8.251515 -2.605432 -6.130496 6 141 143 146<br /> 143 C -7.921050 -3.059901 -7.544969 1 142 144 158<br /> 144 O -6.746635 -2.954282 -7.891429 2 143<br /> 145 H -10.174541 -2.283960 -5.519841 4 141<br /> 146 CH2 -8.554496 -3.727663 -5.141821 9 142 147<br /> 147 CH2 -7.348472 -4.502827 -4.619038 57 146 148<br /> 148 CH2 -7.711913 -5.728272 -3.785448 56 147 149<br /> 149 N -7.896349 -6.968277 -4.539595 54 148 150 153<br /> 150 C -7.437775 -8.172257 -4.171165 53 149 151 152<br /> 151 N -7.265846 -8.618406 -2.919370 51 150 154 155<br /> 152 N -7.283841 -9.108011 -5.117879 51 150 156 157<br /> 153 H -8.067760 -6.758864 -5.512665 55 149<br /> 154 H -7.758326 -8.198072 -2.144204 52 151<br /> 155 H -7.274399 -9.620602 -2.794349 52 151<br /> 156 H -7.779889 -9.007817 -5.991949 52 152<br /> 157 H -7.052522 -10.004209 -4.713628 52 152<br /> 158 N -8.966328 -3.250862 -8.353147 3 143 159 162<br /> 159 CH -8.917990 -3.596470 -9.759497 6 158 160 163<br /> 160 C -8.526509 -2.372096 -10.574442 1 159 161 166<br /> 161 O -8.143579 -2.501736 -11.735045 2 160<br /> 162 H -9.869241 -3.231885 -7.900944 4 158<br /> 163 CH2 -10.328210 -4.122063 -10.011897 22 159 164<br /> 164 O -11.002033 -4.405877 -8.788772 23 163 165<br /> 165 H -11.747928 -4.882888 -9.119113 24 164<br /> 166 N -8.827891 -1.185014 -10.043191 3 160 167 170<br /> 167 CH -8.534213 -0.007321 -10.834642 6 166 168 171<br /> 168 C -7.178139 0.629986 -10.567457 1 167 169 172<br /> 169 O -6.563864 1.294958 -11.398672 2 168<br /> 170 H -9.010662 -1.090494 -9.054373 4 166<br /> 171 CH3 -9.553131 1.095418 -10.561793 7 167<br /> 172 N -6.670808 0.291186 -9.380000 3 168 173 176<br /> 173 CH -5.344463 0.611314 -8.892223 6 172 174 177<br /> 174 C -4.368585 -0.360058 -9.540746 1 173 175 189<br /> 175 O -3.224780 -0.019718 -9.834547 2 174<br /> 176 H -7.311251 -0.051960 -8.678441 4 172<br /> 177 CH2 -5.210331 0.534430 -7.374076 66 173 178<br /> 178 C -4.803338 1.883649 -6.831798 11 177 179 180<br /> 179 C -3.542365 2.389611 -7.169361 11 178 181 184<br /> 180 C -5.429270 2.369834 -5.677748 11 178 182 185<br /> 181 C -3.092810 3.573445 -6.572336 11 179 183 186<br /> 182 C -4.996014 3.575943 -5.114197 11 180 183 187<br /> 183 C -3.855708 4.228289 -5.598085 11 181 182 188<br /> 184 H -3.043694 1.990432 -8.040213 75 179<br /> 185 H -6.206719 1.771486 -5.226139 75 180<br /> 186 H -2.075649 3.893536 -6.743581 75 181<br /> 187 H -5.596239 4.038396 -4.344608 75 182<br /> 188 H -3.478760 5.117300 -5.114380 75 183<br /> 189 N -4.771869 -1.615654 -9.748273 3 174 190 193<br /> 190 CH -4.064973 -2.738544 -10.330523 6 189 191 194<br /> 191 C -3.655445 -2.615989 -11.791259 1 190 192 195<br /> 192 O -2.662021 -3.218566 -12.191821 2 191<br /> 193 H -5.753451 -1.718333 -9.533672 4 189<br /> 194 CH3 -4.977760 -3.956321 -10.218653 7 190<br /> 195 N -4.348846 -1.699705 -12.470850 3 191 196 199<br /> 196 CH -3.932204 -1.206787 -13.768171 6 195 197 200<br /> 197 C -2.626446 -0.435823 -13.637419 1 196 198 206<br /> 198 O -1.812306 -0.517661 -14.554436 2 197<br /> 199 H -5.019102 -1.175252 -11.926968 4 195<br /> 200 CH2 -5.023326 -0.305462 -14.338912 9 196 201<br /> 201 C -4.987996 -0.008177 -15.831178 1 200 202 203<br /> 202 O -4.861783 -0.981549 -16.570811 2 201<br /> 203 N -5.156923 1.258030 -16.219003 12 201 204 205<br /> 204 H -5.444563 1.994055 -15.590010 13 203<br /> 205 H -4.939290 1.442748 -17.187824 13 203<br /> 206 N -2.311139 0.147221 -12.478598 3 197 207 210<br /> 207 CH -1.109183 0.934180 -12.289924 6 206 208 211<br /> 208 C -0.130432 -0.061173 -11.683456 1 207 209 215<br /> 209 O -0.522820 -0.713762 -10.718780 2 208<br /> 210 H -2.905043 0.079770 -11.664456 4 206<br /> 211 CH2 -1.487040 2.128332 -11.418200 9 207 212<br /> 212 CH -2.658713 2.998640 -11.863647 8 211 213 214<br /> 213 CH3 -3.066219 3.993602 -10.780751 7 212<br /> 214 CH3 -2.269763 3.746227 -13.135853 7 212<br /> 215 N 1.141633 -0.125941 -12.083308 3 208 216 221<br /> 216 CH 2.125021 -0.835381 -11.290059 14 215 217 219<br /> 217 C 2.336457 -0.149514 -9.947909 1 216 218 222<br /> 218 O 1.966816 1.014102 -9.807178 2 217<br /> 219 CH2 3.410946 -0.811277 -12.111334 9 216 220<br /> 220 CH2 3.207678 0.172895 -13.259708 9 219 221<br /> 221 CH2 1.691134 0.317298 -13.348689 15 215 220<br /> 222 N 3.079060 -0.814567 -9.059950 3 217 223 226<br /> 223 CH 3.283047 -0.516342 -7.656720 6 222 224 227<br /> 224 C 4.010656 0.809207 -7.483549 1 223 225 231<br /> 225 O 3.823898 1.561629 -6.529911 2 224<br /> 226 H 3.457288 -1.711944 -9.327826 4 222<br /> 227 CH2 4.097831 -1.592580 -6.945020 9 223 228<br /> 228 CH 3.653944 -3.050090 -7.030484 8 227 229 230<br /> 229 CH3 4.716239 -3.919433 -6.363815 7 228<br /> 230 CH3 2.296105 -3.283878 -6.374516 7 228<br /> 231 N 4.799944 1.193667 -8.489253 3 224 232 235<br /> 232 CH 5.671182 2.349758 -8.426027 6 231 233 236<br /> 233 C 4.779640 3.564854 -8.638584 1 232 234 241<br /> 234 O 5.031254 4.659744 -8.140239 2 233<br /> 235 H 5.012319 0.504625 -9.196516 4 231<br /> 236 CH2 6.761242 2.240200 -9.488308 9 232 237<br /> 237 CH2 7.344238 0.830659 -9.532862 16 236 238<br /> 238 C 7.914467 0.245881 -8.248589 17 237 239 240<br /> 239 O 7.706362 -0.967019 -8.029354 18 238<br /> 240 O 8.635669 0.928589 -7.489459 18 238<br /> 241 N 3.700581 3.445359 -9.415486 3 233 242 245<br /> 242 CH 2.702508 4.486076 -9.558167 6 241 243 246<br /> 243 C 1.744424 4.402108 -8.378545 1 242 244 254<br /> 244 O 1.409623 5.448927 -7.828528 2 243<br /> 245 H 3.448111 2.523304 -9.741331 4 241<br /> 246 CH2 1.942282 4.221160 -10.854528 9 242 247<br /> 247 CH2 2.671374 4.489433 -12.167970 9 246 248<br /> 248 CH2 1.785822 3.949040 -13.287099 9 247 249<br /> 249 CH2 2.602487 4.021144 -14.574164 19 248 250<br /> 250 N 2.005898 3.607733 -15.853622 20 249 251 252 253<br /> 251 H 1.579887 4.416271 -16.283600 21 250<br /> 252 H 1.249634 2.960784 -15.681518 21 250<br /> 253 H 2.759194 3.170521 -16.364983 21 250<br /> 254 N 1.378326 3.195418 -7.940257 3 243 255 258<br /> 255 CH 0.503198 2.990723 -6.803660 6 254 256 259<br /> 256 C 1.063586 3.626057 -5.539224 1 255 257 266<br /> 257 O 0.356770 4.524683 -5.088310 2 256<br /> 258 H 1.695233 2.388361 -8.458261 4 254<br /> 259 CH2 0.342269 1.517653 -6.439186 9 255 260<br /> 260 CH2 -0.419778 0.659276 -7.444745 9 259 261<br /> 261 C -0.926795 -0.609050 -6.773354 1 260 262 263<br /> 262 O -1.016183 -0.833427 -5.568320 2 261<br /> 263 N -1.150029 -1.703303 -7.504793 12 261 264 265<br /> 264 H -1.122068 -1.578537 -8.506667 13 263<br /> 265 H -1.451505 -2.568706 -7.080187 13 263<br /> 266 N 2.333410 3.421478 -5.181565 3 256 267 270<br /> 267 CH 2.740766 3.814391 -3.847668 6 266 268 271<br /> 268 C 3.037618 5.303705 -3.746160 1 267 269 278<br /> 269 O 2.945438 5.875163 -2.662011 2 268<br /> 270 H 2.899588 2.759071 -5.692211 4 266<br /> 271 CH2 3.973310 3.101618 -3.298608 9 267 272<br /> 272 CH2 3.692614 1.623052 -3.046161 9 271 273<br /> 273 C 2.326027 1.167744 -2.554614 1 272 274 275<br /> 274 O 1.487607 0.616490 -3.264270 2 273<br /> 275 N 2.131171 1.492250 -1.274399 12 273 276 277<br /> 276 H 2.745585 2.156085 -0.825047 13 275<br /> 277 H 1.406134 1.025209 -0.748762 13 275<br /> 278 N 3.229831 5.896476 -4.926796 3 268 279 282<br /> 279 CH 3.268910 7.297118 -5.295949 6 278 280 283<br /> 280 C 1.906983 7.962604 -5.158957 1 279 281 289<br /> 281 O 1.718632 8.933632 -4.429526 2 280<br /> 282 H 3.136741 5.169812 -5.622061 4 278<br /> 283 CH2 3.783455 7.392523 -6.729412 9 279 284<br /> 284 C 3.759866 8.798026 -7.312927 1 283 285 286<br /> 285 O 2.882899 9.242156 -8.050571 2 284<br /> 286 N 4.717207 9.596584 -6.835407 12 284 287 288<br /> 287 H 5.552789 9.157140 -6.476531 13 286<br /> 288 H 4.658865 10.590400 -7.005780 13 286<br /> 289 N 0.901049 7.474079 -5.888110 3 280 290 293<br /> 290 CH -0.483086 7.895746 -5.810856 6 289 291 294<br /> 291 C -1.044926 7.661573 -4.415871 1 290 292 298<br /> 292 O -1.707825 8.535677 -3.861844 2 291<br /> 293 H 0.960478 6.663442 -6.487639 4 289<br /> 294 CH2 -1.326623 7.245575 -6.903741 9 290 295<br /> 295 CH -1.103055 7.900283 -8.263907 8 294 296 297<br /> 296 CH3 -1.703868 7.021686 -9.357418 7 295<br /> 297 CH3 -1.746257 9.284052 -8.276168 7 295<br /> 298 N -0.667102 6.557299 -3.767757 3 291 299 302<br /> 299 CH -1.311080 6.361602 -2.484560 6 298 300 303<br /> 300 C -1.029990 7.372172 -1.381736 1 299 301 311<br /> 301 O -1.896428 7.704621 -0.576004 2 300<br /> 302 H -0.201377 5.785103 -4.222635 4 298<br /> 303 CH2 -0.982173 4.957012 -1.986941 9 299 304<br /> 304 CH2 -1.721823 3.813434 -2.675288 9 303 305<br /> 305 CH2 -1.246845 2.406280 -2.324591 9 304 306<br /> 306 CH2 -1.922235 1.244564 -3.047736 19 305 307<br /> 307 N -1.127339 0.012970 -2.924621 20 306 308 309 310<br /> 308 H -1.499349 -0.449860 -2.107616 21 307<br /> 309 H -0.165503 0.241965 -2.718386 21 307<br /> 310 H -1.216252 -0.603821 -3.719456 21 307<br /> 311 N 0.181513 7.932594 -1.361413 3 300 312 315<br /> 312 CH 0.610478 9.005196 -0.486706 6 311 313 316<br /> 313 C 0.332521 10.400400 -1.027661 1 312 314 324<br /> 314 O 0.694075 11.396152 -0.404605 2 313<br /> 315 H 0.780427 7.617359 -2.111098 4 311<br /> 316 CH2 2.133358 8.907666 -0.486150 9 312 317<br /> 317 CH2 2.664004 7.882243 0.511647 9 316 318<br /> 318 CH2 2.676824 8.469977 1.919865 9 317 319<br /> 319 CH2 3.961301 9.194813 2.311541 19 318 320<br /> 320 N 4.033522 9.261597 3.779249 20 319 321 322 323<br /> 321 H 4.089221 8.386185 4.279899 21 320<br /> 322 H 3.336463 9.909685 4.117173 21 320<br /> 323 H 4.949754 9.638454 3.975712 21 320<br /> 324 N -0.242449 10.516112 -2.226930 3 313 325 328<br /> 325 CH -0.806779 11.778387 -2.660285 6 324 326 329<br /> 326 C -2.306759 11.785312 -2.402418 1 325 327 334<br /> 327 O -2.829912 12.731492 -1.818040 2 326<br /> 328 H -0.496792 9.641647 -2.663645 4 324<br /> 329 CH2 -0.453715 12.015330 -4.125850 9 325 330<br /> 330 CH2 1.021964 12.396346 -4.202494 16 329 331<br /> 331 C 1.376821 13.806131 -3.751867 17 330 332 333<br /> 332 O 2.216988 13.882909 -2.829520 18 331<br /> 333 O 0.808337 14.769286 -4.310132 18 331<br /> 334 N -2.964651 10.811765 -3.036145 3 326 335 338<br /> 335 CH -4.399218 10.713826 -3.215107 6 334 336 339<br /> 336 C -5.059172 10.195423 -1.945381 1 335 337 347<br /> 337 O -5.969357 10.819505 -1.404524 2 336<br /> 338 H -2.337976 10.152152 -3.474653 4 334<br /> 339 CH2 -4.738623 9.804376 -4.392554 9 335 340<br /> 340 CH2 -6.203167 9.772044 -4.820037 9 339 341<br /> 341 CH2 -6.405087 8.478856 -5.604618 9 340 342<br /> 342 CH2 -7.873648 8.503635 -6.018612 19 341 343<br /> 343 N -8.132718 9.284059 -7.238310 20 342 344 345 346<br /> 344 H -9.110388 9.263490 -7.490972 21 343<br /> 345 H -7.528663 9.002763 -7.997316 21 343<br /> 346 H -7.838548 10.243293 -7.122403 21 343<br /> 347 N -4.485679 9.099937 -1.442150 3 336 348 351<br /> 348 CH2 -5.046535 8.313475 -0.362095 5 347 349<br /> 349 C -4.691191 8.930755 0.982963 1 348 350 352<br /> 350 O -5.485192 9.552592 1.685332 2 349<br /> 351 H -3.552015 8.824191 -1.711102 4 347<br /> 352 N -3.479324 8.608858 1.441204 3 349 353 356<br /> 353 CH -2.947669 9.020046 2.724898 6 352 354 357<br /> 354 C -1.917452 10.125179 2.541001 1 353 355 361<br /> 355 O -1.872434 10.691807 1.451347 2 354<br /> 356 H -2.850406 8.149342 0.798235 4 352<br /> 357 CH2 -2.391499 7.891166 3.588021 9 353 358<br /> 358 CH -3.382645 6.774651 3.903775 8 357 359 360<br /> 359 CH3 -2.676327 5.726863 4.759305 7 358<br /> 360 CH3 -4.591871 7.325056 4.654443 7 358<br /> 361 N -1.219891 10.506676 3.613426 3 354 362 365<br /> 362 CH -0.028862 11.306053 3.408368 30 361 363 366<br /> 363 C 0.773586 11.036963 4.673339 17 362 364 378<br /> 364 O 0.060477 10.779187 5.667083 18 363<br /> 365 H -1.408119 10.227710 4.565712 4 361<br /> 366 CH2 -0.467826 12.763873 3.304697 9 362 367<br /> 367 CH2 0.705715 13.710142 3.067941 57 366 368<br /> 368 CH2 0.444026 14.367852 1.716049 56 367 369<br /> 369 N 1.436851 14.080883 0.680522 54 368 370 373<br /> 370 C 2.662367 14.615724 0.593027 53 369 371 372<br /> 371 N 3.483923 14.207484 -0.383695 51 370 374 375<br /> 372 N 3.034150 15.641125 1.371442 51 370 376 377<br /> 373 H 1.203165 13.240141 0.171950 55 369<br /> 374 H 3.080104 14.064229 -1.298303 52 371<br /> 375 H 4.436513 14.525285 -0.491749 52 371<br /> 376 H 2.575251 15.737990 2.265942 52 372<br /> 377 H 3.950674 16.063121 1.416209 52 372<br /> 378 O 2.013093 10.878956 4.639336 18 363<br /> <br /> &lt;/contents&gt;<br /> &lt;/jmol&gt;</div> Mjw99 https://chemwiki.ch.ic.ac.uk/index.php?title=Sandbox&diff=1384 Sandbox 2006-04-02T16:16:23Z <p>Mjw99: </p> <hr /> <div>&lt;jmol&gt;<br /> &lt;contents&gt;<br /> C 1 2 3<br /> C 4 5 6<br /> &lt;/contents&gt;<br /> &lt;/jmol&gt;</div> Mjw99