* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/14/01/07skc0026p21c.mol"
Structure: 1
InChI=1/C4H4O4.C3H6N2O/c5-3(6)1-2-4(7)8;6-3-4-1-2-5-3/h1-2,5,7H;4-5H,1-2H2/q-2;-1/b2-1-;
AuxInfo=1/0/N:14,16,13,18,19,21,23,22;2,5,1,10,8,12/E:(1,2)(3,4)(5,7)(6,8);(1,2)(4,5)/CRV:6-1.2,8-1.2;6-1.2/rA:24nCCHHCHHNHNHO2-CCHCHCOHO2-O2-OH/rB:;s2;s2;s2;s5;s5;s1s5;s8;s1s2;s10;d1;;s13;s14;d14;s16;s16;s13;s19;d13;d18;s18;s23;/rC:16.255,9.517,1.853;14.859,7.746,2.263;14.097,7.437,1.713;14.726,7.45,3.198;16.199,7.233,1.7;16.611,6.567,2.305;16.083,6.831,.803;16.992,8.449,1.635;17.856,8.469,1.469;15.012,9.189,2.184;14.366,9.768,2.337;16.642,10.741,1.749;11.928,10.417,3.257;10.714,11.083,3.808;10.76,12.031,3.8;9.579,10.608,4.307;8.941,11.262,4.569;9.169,9.19,4.511;12.023,9.103,3.213;11.282,8.761,3.411;12.84,11.115,2.849;9.855,8.215,4.197;7.984,9.085,5.043;7.811,8.276,5.183;