* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/77/01/04skc0006p21.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:2,4,1,6,9,11,7,8,13,15;16,20;24/E:(1,2)(3,4)(5,6)(7,8,9,10);;/gE:(1,2);;/it:im;;/CRV:;2.4;/rA:26nCCHCHCOOOHOHOHOCHHHN4HHHOHH/rB:s1;s2;s2;s4;s4;d1;s1;s2;s9;s4;s11;s6;s13;d6;;s16;s16;s16;s16;s20;s20;s20;;s24;s24;/rC:-.2442,7.3401,2.4212;.273,7.3468,.9985;.0438,6.4723,.5712;-.4066,8.4664,.2118;-1.3698,8.238,.0679;.2909,8.6012,-1.1304;-1.4243,7.0137,2.6128;.5843,7.6766,3.322;1.6805,7.5373,.9172;2.0146,7.4872,1.686;-.3109,9.6606,.9642;-.9921,10.1329,.8277;.1849,7.515,-1.8508;.5164,7.6498,-2.6114;.8717,9.6027,-1.4884;2.7554,10.0694,3.8589;3.4456,10.7657,3.838;3.0981,9.2562,3.4323;2.516,9.8756,4.7895;1.5574,10.5418,3.1303;.9452,9.87,3.0856;1.7943,10.7924,2.2877;1.1959,11.2525,3.5681;2.528,10.9339,.4556;2.7481,11.6302,.0522;1.959,10.5273,.0149;