* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/04/72/01/06skc0049p-1.mol" Structure: 1 InChI=1/C5H8O4.C4H7N2/c6-4(7)2-1-3-5(8)9;1-4-5-2-3-6-4/h1-3H2,(H,6,7)(H,8,9);2-3,5-6H,1H3 AuxInfo=1/1/N:5,2,8,1,11,12,14,15,17;23,19,21,18,29,27/E:(2,3)(4,5)(6,7,8,9);(2,3)(5,6)/gE:(1,2);/CRV:;5.4/rA:30nCCHHCHHCHHCOHOOHOCCHCHCHHHNHN4H/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s1;s12;d1;s11;s15;d11;;;s19;d19;s21;s18;s23;s23;s23;s18s21;s27;d18s19;s29;/rC:-.9212,3.6787,4.966;.1314,2.6359,4.6652;-.0807,1.8138,5.1744;1.0086,2.9678,4.9833;.2456,2.2852,3.1919;-.5676,1.7958,2.9108;.2969,3.1197,2.663;1.467,1.4325,2.8997;2.2708,1.9081,3.2264;1.3919,.5865,3.4077;1.6613,1.1033,1.4412;-.7732,4.2983,6.0889;-1.2944,4.9563,6.1163;-1.8256,3.9012,4.1721;2.5229,.1764,1.1971;2.6135,.0897,.3662;1.0466,1.7163,.5733;6.0233,-2.3724,2.2426;4.447,-1.1953,3.2449;3.6737,-.6592,3.3793;5.2764,-1.6583,4.1992;5.2047,-1.5144,5.1349;6.8266,-3.049,1.2021;7.6501,-3.3992,1.6015;7.0529,-2.4073,.4969;6.3093,-3.7873,.8186;6.2537,-2.3851,3.5433;6.9273,-2.7949,3.9329;4.9296,-1.6437,2.0392;4.5709,-1.4747,1.2538;