* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/78/01/04mbh0603.mol" Structure: 1 InChI=1/C4H6O6.CH6N.H2O/c5-1(3(7)8)2(6)4(9)10;1-2;/h1-2,5-6H,(H,7,8)(H,9,10);1-2H3;1H2/t1-,2-;;/m1../s1 AuxInfo=1/1/N:2,4,1,6,9,11,7,8,13,14;16,20;24/E:(1,2)(3,4)(5,6)(7,8,9,10);;/gE:(1,2);;/it:im;;/CRV:;2.4;/rA:26nCCHCHCOOOHOHOOHCHHHN4HHHOHH/rB:s1;s2;s2;s4;s4;s1;d1;s2;s9;s4;s11;d6;s6;s14;;s16;s16;s16;s16;s20;s20;s20;;s24;s24;/rC:3.1978,5.6833,-.9971;2.6629,4.252,-.8327;2.676,3.7927,-1.721;3.5961,3.505,.1369;4.5262,3.5043,-.2286;3.0974,2.0684,.2696;2.5489,6.6278,-.4711;4.2755,5.8094,-1.6288;1.3628,4.1899,-.2984;.8011,4.2398,-.9215;3.5896,4.1122,1.4169;4.3086,4.5327,1.5311;2.5161,1.6523,1.2601;3.3584,1.3591,-.8023;3.1014,.5684,-.6847;-.1155,6.7507,1.7416;-.0458,7.7166,1.5886;-.7083,6.5821,2.503;-.4801,6.3188,.9414;1.2249,6.2013,2.0298;1.584,6.6362,2.7445;1.7632,6.3158,1.3037;1.154,5.314,2.2193;.467,3.4239,2.3707;.1632,2.945,2.9884;1.0847,2.9755,2.0048;