* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/37/01/2008lsh018.mol"
Structure: 1
InChI=1/C9H10BrNO/c1-2-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H,11,12)
AuxInfo=1/1/N:15,12,4,7,2,9,6,1,11,21,19,20/E:(3,4)(5,6)/rA:22nCCHCHCCHCHCCHHCHHHNOBrH/rB:d1;s2;s2;s4;d4;s6;s7;s1d7;s9;;s11;s12;s12;s12;s15;s15;s15;s1s11;d11;s6;s19;/rC:2.7389,3.1591,7.3065;1.4762,2.9112,7.836;.7129,3.3363,7.463;1.3319,2.0422,8.9101;.4694,1.8638,9.2662;2.4449,1.4391,9.4581;3.707,1.6731,8.9463;4.4666,1.2489,9.3279;3.8519,2.5351,7.8681;4.716,2.7011,7.5101;2.0777,4.5253,5.3389;2.6689,5.4907,4.3319;3.2338,6.15,4.8076;3.249,4.9903,3.7048;1.6055,6.2257,3.5444;1.0485,5.5779,3.0641;2.0336,6.8286,2.9012;1.046,6.7462,4.1578;2.9709,4.0585,6.2446;.8984,4.1967,5.3222;2.232,.2952,10.959;3.7346,4.2323,6.0818;