* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/45/01/2008lsh009.mol"
Structure: 1
InChI=1/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
AuxInfo=1/1/N:12,4,7,2,9,11,6,1,16,17,19,20,21/E:(2,3)(4,5)(12,13)/rA:22nCCHCHCCHCHCCHHHCNHOOOH/rB:s1;s2;d2;s4;s4;d6;s7;d1s7;s9;;s11;s12;s12;s12;s6;s1s11;s17;d11;d16;s16;s21;/rC:4.3958,-2.1068,8.8212;5.4431,-2.0022,9.7232;6.0344,-2.7341,9.8552;5.6229,-.8283,10.4293;6.3506,-.7519,11.0352;4.7485,.2468,10.2634;3.6821,.1263,9.3743;3.0721,.8462,9.2647;3.5109,-1.0419,8.6506;2.7898,-1.1183,8.0369;5.1117,-4.0889,7.5491;4.6052,-5.3282,6.8553;5.1277,-5.4833,6.0408;3.6614,-5.2083,6.6201;4.6973,-6.0985,7.4541;4.9348,1.5047,11.0153;4.1556,-3.2979,8.0886;3.3353,-3.4594,7.9121;6.3156,-3.8372,7.6119;4.1043,2.4235,10.9417;6.0154,1.5655,11.7378;6.0498,2.311,12.1791;