* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/13/61/01/2008lsh052.mol"
Structure: 1
InChI=1/C8H8BrNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)
AuxInfo=1/1/N:12,5,7,3,9,11,2,1,18,16,17/rA:19nCCCHCHCHCHCCHHHNOBrH/rB:s1;d2;s3;s3;s5;d5;s7;d1s7;s9;;s11;s12;s12;s12;s1s11;d11;s2;s16;/rC:2.3821,.7134,2.0412;1.8402,.2301,3.2287;2.1853,-1.0124,3.7346;1.7792,-1.3357,4.5302;3.1278,-1.7791,3.0698;3.3797,-2.6266,3.4174;3.7064,-1.3122,1.8953;4.3613,-1.8349,1.4477;3.3264,-.081,1.3764;3.7103,.2255,.5632;2.8032,2.8718,.946;2.1447,4.1227,.4301;2.1624,4.8121,1.1264;1.2155,3.9267,.1881;2.6273,4.4439,-.36;1.9655,1.9534,1.4988;4.0219,2.7217,.8944;.6079,1.2989,4.2057;1.1197,2.1162,1.5089;