* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/04/66/01/06skc0040p-1.mol"
Structure: 1
InChI=1/2C4H7NO.C4H6O4/c2*6-4-2-1-3-5-4;5-3(6)1-2-4(7)8/h2*5H,1-3H2;5,7H,1-2H2/q2*-1;-2
AuxInfo=1/0/N:19,16,22,15,25,27;32,29,35,28,38,40;2,9,1,8,5,7,12,14/E:;;(1,2)(3,4)(5,7)(6,8)/CRV:2*6-1.2;6-1.2,8-1.2/rA:40nCCHHOHO2-CCHHOHO2-CCHHCHHCHHNHO2-CCHHCHHCHHNHO2-/rB:s1;s2;s2;s1;s5;d1;;s2s8;s9;s9;s8;s12;d8;;s15;s16;s16;s16;s19;s19;s19;s22;s22;s15s22;s25;d15;;s28;s29;s29;s29;s32;s32;s32;s35;s35;s28s35;s38;d28;/rC:4.911,4.271,1.145;4.511,3.532,-.09;5.263,2.956,-.377;4.339,4.185,-.813;6.022,4.994,.97;6.168,5.455,1.658;4.32,4.229,2.186;2.89,1.94,-1.145;3.291,2.679,.09;2.539,3.255,.377;3.462,2.025,.813;1.78,1.216,-.97;1.634,.756,-1.658;3.482,1.981,-2.186;7.35,7.11,3.401;8.472,7.453,2.477;8.123,7.823,1.628;9.015,6.65,2.275;9.311,8.501,3.219;10.196,8.132,3.465;9.446,9.305,2.656;8.5,8.847,4.472;9.061,8.779,5.287;8.13,9.763,4.413;7.438,7.856,4.49;6.893,7.759,5.174;6.463,6.258,3.202;.452,-.899,-3.401;-.67,-1.242,-2.477;-.321,-1.612,-1.628;-1.213,-.44,-2.275;-1.509,-2.291,-3.219;-2.395,-1.921,-3.465;-1.644,-3.095,-2.656;-.699,-2.636,-4.472;-1.259,-2.568,-5.287;-.328,-3.552,-4.413;.364,-1.645,-4.49;.909,-1.548,-5.174;1.339,-.048,-3.202;