* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/11/28/01/05src0001.mol"
Structure: 1
InChI=1/C14H16O3/c1-3-12(15)14(2)13(16)9-11(17-14)10-7-5-4-6-8-10/h4-9,12,15H,3H2,1-2H3/t12-,14+/m0/s1
AuxInfo=1/0/N:15,6,12,24,22,26,20,28,3,19,5,10,2,1,32,31,30/E:(5,6)(7,8)/it:im/rA:33nCCCHCCHHHCHCHHCHHHCCHCHCHCHCHOOOH/rB:s1;s2;s3;d3;s1;s6;s6;s6;s1;s10;s10;s12;s12;s12;s15;s15;s15;s5;d19;s20;s20;s22;d22;s24;s24;s26;s19d26;s28;s1s5;d2;s10;s32;/rC:5.8716,6.9632,18.5428;6.415,5.5839,18.9125;7.258,5.1806,17.828;7.7315,4.36,17.7578;7.2553,6.1867,16.9199;4.3683,6.8937,18.3388;4.1519,6.1317,17.7618;4.0573,7.7217,17.9168;3.9257,6.7829,19.2061;6.3301,8.0121,19.5487;6.0076,7.739,20.4551;5.8253,9.4162,19.2672;4.8382,9.3984,19.1935;6.1896,9.7252,18.4001;6.228,10.3985,20.3576;7.2018,10.3844,20.4666;5.8012,10.1425,21.2018;5.9404,11.3011,20.1067;7.9652,6.2921,15.6421;7.6646,7.3213,14.7467;6.9827,7.95,14.9524;8.3686,7.4195,13.5543;8.1574,8.1093,12.9361;9.377,6.5173,13.2613;9.8677,6.6026,12.4524;9.6743,5.4878,14.1452;10.3623,4.8654,13.9404;8.9623,5.3747,15.3255;9.1558,4.6641,15.9257;6.4884,7.2442,17.2481;6.1199,4.9914,19.9461;7.7507,7.9424,19.5415;8.0531,8.3194,20.2286;