* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/04/67/01/06skc0042p21.mol"
Structure: 1
InChI=1/2C5H8O4.2C4H7N2/c2*6-4(7)2-1-3-5(8)9;2*1-4-2-5-3-6-4/h2*1-3H2,(H,6,7)(H,8,9);2*2-3,5-6H,1H3
AuxInfo=1/1/N:5,2,8,1,11,12,13,14,16;34,31,37,30,40,41,42,43,44;22,20,17,19,26,28;51,49,46,48,55,57/E:2*(2,3)(4,5)(6,7,8,9);;/gE:2*(1,2);;/CRV:;;2*6.4/rA:58nCCHHCHHCHHCOOOHOCHCCHCHHHNHN4HCCHHCHHCHHCOOOOHCHCCHCHHHNHN4H/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;d1;s1;s11;s14;d11;;s17;;d19;s20;s19;s22;s22;s22;s17s20;s26;d17s19;s28;;s30;s31;s31;s31;s34;s34;s34;s37;s37;s37;d30;s30;d40;s40;s44;;s46;;d48;s49;s48;s51;s51;s51;s46s49;s55;d46s48;s57;/rC:1.1198,1.2213,-2.7142;.5096,1.5284,-1.3754;1.0841,1.136,-.6708;-.3722,1.0834,-1.3223;.3202,3.01,-1.0724;-.2856,3.4081,-1.747;1.1932,3.472,-1.1341;-.265,3.2161,.3185;-1.1691,2.8152,.3494;.2988,2.7398,.9778;-.3624,4.6649,.7191;1.412,2.1171,-3.524;1.3279,-.0156,-2.9574;-.8604,4.8014,1.9285;-.9458,5.6175,2.1071;-.0192,5.5948,.029;1.3378,5.1739,4.8464;1.6752,4.6081,4.1611;.7981,6.9697,6.0056;.3978,5.8891,6.6938;-.0385,5.8891,7.5374;.6795,8.4299,6.2961;.2626,8.555,7.1735;.1272,8.855,5.6079;1.5717,8.8351,6.2961;.7348,4.7801,5.9535;.5751,3.9441,6.1813;1.3891,6.5033,4.8589;1.7456,7.0052,4.2305;3.009,3.3626,1.525;3.3205,4.6848,.8755;2.8008,4.7602,.0357;4.2817,4.7076,.637;3.0052,5.8777,1.7548;2.0468,5.8507,2.0019;3.5337,5.8095,2.5897;3.3028,7.2057,1.0946;4.254,7.2185,.8185;2.7521,7.2839,.2751;3.0403,8.3929,1.9671;3.2467,2.2905,.8426;2.5237,3.3284,2.6572;2.5598,8.3033,3.0829;3.3375,9.5841,1.4739;3.6218,9.499,.6872;4.6019,7.7957,5.9631;4.7548,8.7014,5.7218;4.5374,5.5934,5.9013;3.9841,5.9772,7.0673;3.6285,5.4085,7.7401;4.7302,4.2455,5.3203;4.3617,3.5716,5.9284;5.6872,4.0791,5.19;4.269,4.1929,4.4564;4.0348,7.3777,7.0982;3.744,7.891,7.7517;4.9123,6.745,5.2373;5.3009,6.772,4.4477;