* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/04/56/01/04skc0007p-1.mol"
Structure: 1
InChI=1/C4H7N2.C4H6O6.H2O/c1-4-2-5-3-6-4;5-1(3(7)8)2(6)4(9)10;/h2-3,5-6H,1H3;1-2,5-6H,(H,7,8)(H,9,10);1H2/t;1-,2-;/m.1./s1
AuxInfo=1/1/N:21,17,19,16,25,27;2,4,1,6,9,11,7,8,13,14;29/E:;(1,2)(3,4)(5,6)(7,8,9,10);/gE:;(1,2);/it:;im;/CRV:6.4;;/rA:31nCCHCHCOOOHOHOOHCCHCHCHHHNHN4HOHH/rB:s1;s2;s2;s4;s4;d1;s1;s2;s9;s4;s11;d6;s6;s14;;d16;s17;;s19;s16;s21;s21;s21;s17s19;s25;s16d19;s27;;s29;s29;/rC:3.9832,.583,7.3436;3.3654,-.7395,6.9267;2.6645,-.559,6.2365;4.427,-1.655,6.3137;4.7179,-1.2808,5.4334;3.799,-3.0203,6.0985;4.4238,1.2929,6.3629;4.0237,.899,8.5415;2.7572,-1.4228,8.0242;2.9478,-1.0282,8.7404;5.5454,-1.6835,7.2104;6.2577,-1.7329,6.7684;2.7552,-3.151,5.4653;4.4552,-4.011,6.6487;3.9993,-4.7139,6.5936;6.7204,4.9916,10.916;6.2911,4.0488,11.7819;6.4559,4.0307,12.7172;5.5687,3.4775,9.7925;5.1443,3.0056,9.085;7.5199,6.2199,11.139;7.7197,6.3108,12.0946;7.0111,7.0012,10.8369;8.3574,6.1607,10.6342;5.5738,3.1192,11.0666;5.1823,2.4059,11.4006;6.2542,4.602,9.668;6.3932,5.0334,8.9141;7.7174,-1.6435,5.6129;7.3035,-1.6834,4.8832;8.3826,-2.1548,5.5454;