* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/13/69/01/2009lsh069.mol"
Structure: 1
InChI=1/C12H17NO/c1-9(14)13-11-8-6-5-7-10(11)12(2,3)4/h5-8H,1-4H3,(H,13,14)
AuxInfo=1/1/N:12,17,21,25,5,7,3,9,11,2,1,16,29,30/E:(2,3,4)/rA:31nCCCHCHCHCHCCHHHCCHHHCHHHCHHHNOH/rB:d1;s2;s3;d3;s5;s5;s7;s1d7;s9;;s11;s12;s12;s12;s2;s16;s17;s17;s17;s16;s21;s21;s21;s16;s25;s25;s25;s1s11;d11;s29;/rC:27.699,12.5548,30.243;26.4989,12.0332,29.7251;25.6324,12.9794,29.1201;24.8063,12.6795,28.7594;25.9469,14.3187,29.0375;25.3308,14.9223,28.6393;27.1445,14.7913,29.5255;27.3713,15.7103,29.4444;28.0114,13.9028,30.1364;28.8343,14.2208,30.4888;29.8888,11.5321,30.4054;30.8615,10.7742,31.2595;31.6774,11.3047,31.3748;31.0834,9.9238,30.8258;30.4593,10.5988,32.1357;26.0939,10.5504,29.7964;25.7982,10.1654,31.2529;25.113,10.7642,31.6165;26.6175,10.2453,31.7847;25.4755,9.2407,31.2873;24.8126,10.2846,28.9886;24.9499,10.5603,28.0583;24.071,10.7957,29.3748;24.6004,9.3283,29.0179;27.1779,9.6298,29.2054;28.0074,9.7316,29.7172;27.3391,9.8736,28.27;26.8769,8.6983,29.253;28.6703,11.7324,30.9137;30.216,11.941,29.2804;28.4534,11.398,31.6886;