* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/04/94/01/06skc0067p-1.mol" Structure: 1 InChI=1/3C4H4O4.C2H8NO/c3*5-3(6)1-2-4(7)8;3-1-2-4/h3*1-2,5,7H;4H,1-2H2,3H3/q3*-2;/p-3/b3*2-1+; AuxInfo=1/1/N:25,27,24,29,30,32,34,33;2,4,1,6,8,7,9,11;37,39,36,41,43,42,45,44;15,12,18,22/E:3*(1,2)(3,4)(5,7)(6,8);/CRV:3*6-1.2,8-1.2;3.4/rA:45nCCHCHCO2-O-OHO2-CHHCHHN4HHHOHCCHCHCOHO2-O2-OHCCHCHCO2-O-O2-O-/rB:s1;s2;d2;s4;s4;d1;s1;s6;s9;d6;;s12;s12;s12;s15;s15;s15;s18;s18;s18;s12;s22;;s24;s25;d25;s27;s27;s24;s30;d24;d29;s29;s34;;s36;s37;d37;s39;s39;d36;s36;d41;s41;/rC:6.883,.691,-.738;6.97,1.777,.276;6.995,1.537,1.195;7.013,3.059,-.04;6.99,3.288,-.961;7.097,4.16,.936;6.451,-.429,-.422;7.291,.991,-1.926;7.584,3.823,2.1;7.509,4.468,2.631;6.738,5.31,.649;12.548,2.952,3.303;13.536,2.931,3.252;12.276,3.686,3.911;11.949,3.15,1.931;12.227,4.03,1.572;12.282,2.448,1.319;10.476,3.087,2.006;10.225,2.304,2.395;10.127,3.135,1.168;10.168,3.784,2.503;12.052,1.72,3.769;12.484,1.484,4.449;8.379,-1.219,-3.975;8.335,-2.336,-4.977;9.148,-2.763,-5.219;7.213,-2.751,-5.536;6.394,-2.354,-5.264;7.178,-3.811,-6.572;7.244,-.925,-3.439;7.343,-.281,-2.91;9.445,-.661,-3.751;6.122,-4.222,-7.02;8.361,-4.241,-6.935;8.274,-4.873,-7.482;8.486,8.606,6.753;8.275,7.565,5.704;7.383,7.307,5.498;9.259,6.985,5.049;10.148,7.231,5.272;9.068,5.969,3.979;9.681,8.752,7.2;7.519,9.299,7.111;10.069,5.405,3.51;7.857,5.711,3.653;