* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/01/01/07skc0005cc.mol"
Structure: 1
InChI=1/C5H8O4.C3H6N2O/c6-4(7)2-1-3-5(8)9;6-3-4-1-2-5-3/h1-3H2,(H,6,7)(H,8,9);1-2H2,(H2,4,5,6)
AuxInfo=1/1/N:5,2,8,1,11,12,13,15,16;19,22,18,27,25,29/E:(2,3)(4,5)(6,7,8,9);(1,2)(4,5)/gE:(1,2);/rA:29nCCHHCHHCHHCOOHOOHCCHHCHHNHNHO/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;d1;s1;s13;d11;s11;s16;;;s19;s19;s19;s22;s22;s18s22;s25;s18s19;s27;d18;/rC:-2.8568,7.9092,10.0553;-2.6839,8.5682,8.7162;-2.5615,9.5417,8.8449;-3.5026,8.4316,8.1764;-1.4806,8.0022,7.9602;-.6688,8.1177,8.5151;-1.6156,7.0308,7.8215;-1.2601,8.6691,6.6141;-2.1013,8.6389,6.0933;-1.0229,9.6192,6.7548;-.1665,7.9972,5.8279;-2.1237,7.0264,10.4554;-3.8972,8.3616,10.748;-3.9499,7.9472,11.4769;.5869,7.168,6.3084;-.1025,8.3878,4.5602;.5903,8.0731,4.2043;-2.6321,6.3944,3.6091;-.9373,4.8195,3.7056;-.0329,5.1922,3.8554;-.8553,3.9194,3.2995;-1.7484,4.7718,5.0146;-2.2855,3.9426,5.0759;-1.1589,4.8396,5.8068;-2.6047,5.9554,4.8819;-3.0431,6.3295,5.5474;-1.7475,5.7082,2.8702;-1.665,5.7831,1.9966;-3.3887,7.3079,3.1668;