* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/87/01/04skc0010p-1.mol"
Structure: 1
InChI=1/C4H10N.C4H6O6.H2O/c1-2-4-5-3-1;5-1(3(7)8)2(6)4(9)10;/h1-5H2;1-2,5-7,9H;1H2/q;-2;/p-1/t;1-,2-;/m.0./s1
AuxInfo=1/1/N:19,22,16,25,28;2,4,1,6,9,11,8,7,13,15;31/E:(1,2)(3,4);(1,2)(3,4)(5,6)(7,9)(8,10);/it:;im;/CRV:5.4;8-1.2,10-1.2;/rA:33nCCHCHCO2-O-OHOHOHO2-CHHCHHCHHCHHN4HHOHH/rB:s1;s2;s2;s4;s4;d1;s1;s2;s9;s4;s11;s6;s13;d6;;s16;s16;s16;s19;s19;s19;s22;s22;s22;s25;s25;s16s25;s28;s28;;s31;s31;/rC:1.813,.838,6.713;.297,.952,6.708;.043,1.697,6.092;-.181,1.312,8.103;.08,2.26,8.288;-1.686,1.205,8.208;2.335,-.236,6.347;2.454,1.865,7.093;-.34,-.226,6.257;.207,-.865,6.274;.446,.486,9.061;-.12,.238,9.63;-2.291,1.81,7.216;-3.122,1.705,7.289;-2.239,.648,9.128;.711,-.996,2.982;.173,-.41,3.572;.486,-1.941,3.175;.467,-.67,1.533;.351,.304,1.4;-.333,-1.141,1.189;1.733,-1.171,.849;1.702,-2.151,.718;1.86,-.732,-.029;2.834,-.785,1.812;3.563,-1.455,1.794;3.209,.101,1.577;2.181,-.744,3.17;2.545,-1.388,3.716;2.314,.078,3.561;-.043,4.428,6.107;-.779,4.219,5.735;.57,4.223,5.583;