* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/13/67/01/2008lsh171.mol"
Structure: 1
InChI=1/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)
AuxInfo=1/1/N:16,12,5,7,3,9,2,11,1,20,21/rA:22nCCCHCHCHCHCCHHHCHHHNOH/rB:d1;s2;s3;d3;s5;s5;s7;s1d7;s9;;s11;s12;s12;s12;s2;s16;s16;s16;s1s11;d11;s20;/rC:3.3554,-.1816,.0976;2.277,.2922,-.6512;2.13,-.1928,-1.9511;1.406,.1172,-2.4824;3.0164,-1.1175,-2.4871;2.8854,-1.4465,-3.3686;4.0912,-1.5594,-1.7348;4.7078,-2.1816,-2.1024;4.2628,-1.0892,-.4428;5.0011,-1.3868,.0757;3.7141,-.5474,2.4908;3.8502,.122,3.8312;3.0838,-.115,4.394;3.8781,1.094,3.7096;4.6775,-.177,4.2631;1.3053,1.2913,-.084;.5713,1.4295,-.7184;1.7659,2.142,.0731;.946,.9531,.7627;3.5257,.2786,1.438;3.7533,-1.7744,2.3848;3.5091,1.1528,1.5916;