* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/13/81/01/2008lsh168.mol" Structure: 1 InChI=1/C8H8BrNO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5,10H,1H3/q-1 AuxInfo=1/0/N:12,7,5,9,2,11,4,1,19,16,17/CRV:11-1.2/rA:19nCCHCCHCHCHCCHHHNO2-HBr/rB:d1;s2;s2;d4;s5;s5;s7;s1d7;s9;;s11;s12;s12;s12;s1s11;d11;s16;s4;/rC:5.588,4.648,3.349;5.653,4.689,4.746;5.155,5.332,5.24;6.46,3.765,5.391;7.189,2.81,4.724;7.717,2.18,5.2;7.135,2.789,3.342;7.651,2.153,2.861;6.33,3.694,2.651;6.287,3.662,1.703;3.934,6.484,2.997;3.179,7.171,1.869;2.326,7.511,2.21;3.013,6.528,1.15;3.714,7.917,1.525;4.754,5.482,2.585;3.791,6.81,4.175;4.703,5.322,1.715;6.554,3.844,7.294;