* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/04/99/01/07skc0003cmcm.mol"
Structure: 1
InChI=1/C7H12O4.C3H6N2O/c8-6(9)4-2-1-3-5-7(10)11;6-3-4-1-2-5-3/h8,10H,1-5H2;4-5H,1-2H2/q-2;-1
AuxInfo=1/0/N:6,4,14,2,12,1,11,9,8,18,17;25,30,24,27,32,29/E:(2,3)(4,5)(6,7)(8,10)(9,11);(1,2)(4,5)/CRV:9-1.2,11-1.2;6-1.2/rA:35nCCHCHCHO2-OHCCHCHHO2-OHHHHHCCHNHO2-CHNHHH/rB:s1;s2;s2;s4;s4;s6;d1;s1;s9;;s11;s12;s6s12;s14;s6;d11;s11;s18;s12;s14;s2;s4;;;s25;s24s25;s27;d24;s25;s30;s24s30;s32;s30;s25;/rC:0,3.878,6.884;0,4.783,8.085;-.8,5.364,8.053;0,4.006,9.39;.799,3.422,9.412;0,4.886,10.642;-.802,5.466,10.642;0,2.667,6.951;0,4.547,5.736;0,4.003,5.096;0,3.878,14.401;0,4.783,13.2;.8,5.364,13.232;0,4.006,11.895;-.799,3.422,11.873;.802,5.466,10.642;0,2.667,14.334;0,4.547,15.549;0,4.003,16.189;-.8,5.364,13.232;.799,3.422,11.873;.8,5.364,8.053;-.799,3.422,9.412;0,1.784,3.547;0,-.402,4.321;-.806,-.851,4.678;0,1.018,4.646;0,1.334,5.467;0,3.051,3.547;0,-.402,2.774;.806,-.851,2.417;0,1.018,2.449;0,1.334,1.628;-.806,-.851,2.417;.806,-.851,4.678;