* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/13/76/01/2008lsh039.mol"
Structure: 1
InChI=1/C8H8INO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)
AuxInfo=1/1/N:12,7,5,9,2,11,4,1,19,16,18/rA:19nCCHCCHCHCHCCHHHNHOI/rB:d1;s2;s2;d4;s5;s5;s7;s1d7;s9;;s11;s12;s12;s12;s1s11;s16;d11;s4;/rC:-.7641,11.884,12.4629;-.4892,10.6616,11.8565;-.9923,9.8875,12.0808;.5387,10.5913,10.9126;1.2597,11.6993,10.5326;1.9424,11.636,9.875;.9573,12.9291,11.1455;1.4482,13.7086,10.9133;-.053,13.0038,12.0846;-.2621,13.843,12.4777;-2.4403,11.1377,14.125;-3.433,11.6472,15.1356;-4.3118,11.2513,14.9585;-3.4949,12.623,15.0693;-3.1384,11.399,16.0367;-1.7596,12.0685,13.4358;-1.9648,12.9046,13.6183;-2.2833,9.915,13.9663;.9717,8.7396,10.0292;