* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/13/82/01/2008lsh170.mol" Structure: 1 InChI=1/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-6H,1-2H3,(H,10,11) AuxInfo=1/1/N:16,12,7,5,9,2,4,11,1,20,21/rA:22nCCHCCHCHCHCCHHHCHHHNOH/rB:s1;s2;d2;s4;s5;d5;s7;d1s7;s9;;s11;s12;s12;s12;s4;s16;s16;s16;s1s11;d11;s20;/rC:14.0128,5.3559,1.3498;14.8925,4.4089,1.8736;14.5566,3.7187,2.3987;16.254,4.4716,1.6305;16.7419,5.5184,.8451;17.6533,5.5801,.6702;15.8744,6.4652,.3254;16.2134,7.1602,-.1913;14.5072,6.3955,.562;13.9317,7.0309,.2015;11.6251,6.0484,1.4802;10.2665,5.544,1.8827;9.9123,6.1004,2.5802;10.3415,4.6413,2.2005;9.6785,5.5685,1.1242;17.1819,3.4287,2.2012;17.2218,3.5237,3.1556;18.0601,3.5448,1.8311;16.8546,2.5537,1.9801;12.6398,5.1644,1.6334;11.7856,7.1916,1.0556;12.4264,4.3502,1.9134;