Example 4
Graphical representations
(Click on atom will lead you to the source)
Source code
<molecule convention="MDLMol" id="mols6" type="">
<comment>COc1ccc(CCCN)cc1OC</comment>
<atomArray>
<atom id="a1">
<string builtin="elementType">C</string>
<integer builtin="hydrogenCount">1</integer>
<float builtin="x2">-4.33</float>
<float builtin="y2">-0.97</float>
</atom>
<atom id="a2">
<string builtin="elementType">O</string>
<float builtin="x2">-3.44</float>
<float builtin="y2">-1.96</float>
</atom>
<atom id="a3">
<string builtin="elementType">C</string>
<float builtin="x2">-2.13</float>
<float builtin="y2">-1.49</float>
</atom>
<atom id="a4">
<string builtin="elementType">C</string>
<float builtin="x2">-1.1</float>
<float builtin="y2">-2.42</float>
</atom>
<atom id="a5">
<string builtin="elementType">C</string>
<float builtin="x2">0.23</float>
<float builtin="y2">-2.0</float>
</atom>
<atom id="a6">
<string builtin="elementType">C</string>
<float builtin="x2">0.53</float>
<float builtin="y2">-0.64</float>
</atom>
<atom id="a7">
<string builtin="elementType">C</string>
<float builtin="x2">1.95</float>
<float builtin="y2">-0.16</float>
</atom>
<atom id="a8">
<string builtin="elementType">C</string>
<float builtin="x2">2.3</float>
<float builtin="y2">0.65</float>
</atom>
<atom id="a9">
<string builtin="elementType">C</string>
<float builtin="x2">3.71</float>
<float builtin="y2">1.16</float>
</atom>
<atom id="a10">
<string builtin="elementType">N</string>
<float builtin="x2">4.64</float>
<float builtin="y2">0.05</float>
</atom>
<atom id="a11">
<string builtin="elementType">C</string>
<float builtin="x2">-0.5</float>
<float builtin="y2">0.3</float>
</atom>
<atom id="a12">
<string builtin="elementType">C</string>
<float builtin="x2">-1.83</float>
<float builtin="y2">-0.12</float>
</atom>
<atom id="a13">
<string builtin="elementType">O</string>
<float builtin="x2">-2.86</float>
<float builtin="y2">0.81</float>
</atom>
<atom id="a14">
<string builtin="elementType">C</string>
<integer builtin="hydrogenCount">1</integer>
<float builtin="x2">-2.38</float>
<float builtin="y2">2.07</float>
</atom>
<atom id="a15">
<string builtin="elementType">H</string>
<float builtin="x2">-5.34</float>
<float builtin="y2">-1.4</float>
</atom>
<atom id="a16">
<string builtin="elementType">H</string>
<float builtin="x2">-4.11</float>
<float builtin="y2">-0.41</float>
</atom>
<atom id="a17">
<string builtin="elementType">H</string>
<float builtin="x2">-4.29</float>
<float builtin="y2">-0.29</float>
</atom>
<atom id="a18">
<string builtin="elementType">H</string>
<float builtin="x2">-1.34</float>
<float builtin="y2">-3.5</float>
</atom>
<atom id="a19">
<string builtin="elementType">H</string>
<float builtin="x2">1.03</float>
<float builtin="y2">-2.74</float>
</atom>
<atom id="a20">
<string builtin="elementType">H</string>
<float builtin="x2">2.06</float>
<float builtin="y2">0.45</float>
</atom>
<atom id="a21">
<string builtin="elementType">H</string>
<float builtin="x2">2.61</float>
<float builtin="y2">-1.04</float>
</atom>
<atom id="a22">
<string builtin="elementType">H</string>
<float builtin="x2">1.61</float>
<float builtin="y2">1.51</float>
</atom>
<atom id="a23">
<string builtin="elementType">H</string>
<float builtin="x2">2.2</float>
<float builtin="y2">0.03</float>
</atom>
<atom id="a24">
<string builtin="elementType">H</string>
<float builtin="x2">3.93</float>
<float builtin="y2">1.78</float>
</atom>
<atom id="a25">
<string builtin="elementType">H</string>
<float builtin="x2">3.81</float>
<float builtin="y2">1.78</float>
</atom>
<atom id="a26">
<string builtin="elementType">H</string>
<float builtin="x2">4.5</float>
<float builtin="y2">-0.48</float>
</atom>
<atom id="a27">
<string builtin="elementType">H</string>
<float builtin="x2">5.58</float>
<float builtin="y2">0.38</float>
</atom>
<atom id="a28">
<string builtin="elementType">H</string>
<float builtin="x2">-0.25</float>
<float builtin="y2">1.37</float>
</atom>
<atom id="a29">
<string builtin="elementType">H</string>
<float builtin="x2">-1.87</float>
<float builtin="y2">2.3</float>
</atom>
<atom id="a30">
<string builtin="elementType">H</string>
<float builtin="x2">-3.23</float>
<float builtin="y2">2.77</float>
</atom>
<atom id="a31">
<string builtin="elementType">H</string>
<float builtin="x2">-1.69</float>
<float builtin="y2">2.19</float>
</atom>
</atomArray>
<bondArray>
<bond id="b1">
<string builtin="atomRef">a1</string>
<string builtin="atomRef">a2</string>
<string builtin="order">1</string>
</bond>
<bond id="b2">
<string builtin="atomRef">a2</string>
<string builtin="atomRef">a3</string>
<string builtin="order">1</string>
</bond>
<bond id="b3">
<string builtin="atomRef">a3</string>
<string builtin="atomRef">a12</string>
<string builtin="order">1</string>
</bond>
<bond id="b4">
<string builtin="atomRef">a3</string>
<string builtin="atomRef">a4</string>
<string builtin="order">2</string>
</bond>
<bond id="b5">
<string builtin="atomRef">a4</string>
<string builtin="atomRef">a5</string>
<string builtin="order">1</string>
</bond>
<bond id="b6">
<string builtin="atomRef">a5</string>
<string builtin="atomRef">a6</string>
<string builtin="order">2</string>
</bond>
<bond id="b7">
<string builtin="atomRef">a6</string>
<string builtin="atomRef">a7</string>
<string builtin="order">1</string>
</bond>
<bond id="b8">
<string builtin="atomRef">a7</string>
<string builtin="atomRef">a8</string>
<string builtin="order">1</string>
</bond>
<bond id="b9">
<string builtin="atomRef">a8</string>
<string builtin="atomRef">a9</string>
<string builtin="order">1</string>
</bond>
<bond id="b10">
<string builtin="atomRef">a9</string>
<string builtin="atomRef">a10</string>
<string builtin="order">1</string>
</bond>
<bond id="b11">
<string builtin="atomRef">a6</string>
<string builtin="atomRef">a11</string>
<string builtin="order">1</string>
</bond>
<bond id="b12">
<string builtin="atomRef">a11</string>
<string builtin="atomRef">a12</string>
<string builtin="order">2</string>
</bond>
<bond id="b13">
<string builtin="atomRef">a12</string>
<string builtin="atomRef">a13</string>
<string builtin="order">1</string>
</bond>
<bond id="b14">
<string builtin="atomRef">a13</string>
<string builtin="atomRef">a14</string>
<string builtin="order">1</string>
</bond>
<bond id="b15">
<string builtin="atomRef">a15</string>
<string builtin="atomRef">a1</string>
<string builtin="order">1</string>
</bond>
<bond id="b16">
<string builtin="atomRef">a16</string>
<string builtin="atomRef">a1</string>
<string builtin="order">1</string>
</bond>
<bond id="b17">
<string builtin="atomRef">a17</string>
<string builtin="atomRef">a1</string>
<string builtin="order">1</string>
</bond>
<bond id="b18">
<string builtin="atomRef">a18</string>
<string builtin="atomRef">a4</string>
<string builtin="order">1</string>
</bond>
<bond id="b19">
<string builtin="atomRef">a19</string>
<string builtin="atomRef">a5</string>
<string builtin="order">1</string>
</bond>
<bond id="b20">
<string builtin="atomRef">a20</string>
<string builtin="atomRef">a7</string>
<string builtin="order">1</string>
</bond>
<bond id="b21">
<string builtin="atomRef">a21</string>
<string builtin="atomRef">a7</string>
<string builtin="order">1</string>
</bond>
<bond id="b22">
<string builtin="atomRef">a22</string>
<string builtin="atomRef">a8</string>
<string builtin="order">1</string>
</bond>
<bond id="b23">
<string builtin="atomRef">a23</string>
<string builtin="atomRef">a8</string>
<string builtin="order">1</string>
</bond>
<bond id="b24">
<string builtin="atomRef">a24</string>
<string builtin="atomRef">a9</string>
<string builtin="order">1</string>
</bond>
<bond id="b25">
<string builtin="atomRef">a25</string>
<string builtin="atomRef">a9</string>
<string builtin="order">1</string>
</bond>
<bond id="b26">
<string builtin="atomRef">a26</string>
<string builtin="atomRef">a10</string>
<string builtin="order">1</string>
</bond>
<bond id="b27">
<string builtin="atomRef">a27</string>
<string builtin="atomRef">a10</string>
<string builtin="order">1</string>
</bond>
<bond id="b28">
<string builtin="atomRef">a28</string>
<string builtin="atomRef">a11</string>
<string builtin="order">1</string>
</bond>
<bond id="b29">
<string builtin="atomRef">a29</string>
<string builtin="atomRef">a14</string>
<string builtin="order">1</string>
</bond>
<bond id="b30">
<string builtin="atomRef">a30</string>
<string builtin="atomRef">a14</string>
<string builtin="order">1</string>
</bond>
<bond id="b31">
<string builtin="atomRef">a31</string>
<string builtin="atomRef">a14</string>
<string builtin="order">1</string>
</bond>
</bondArray>
</molecule>_____________________________________________
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