* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/04/70/01/06skc0047p-1.mol"
Structure: 1
InChI=1/2C5H8O4.2C4H7N2/c2*6-4(7)2-1-3-5(8)9;2*1-6-3-2-5-4-6/h2*1-3H2,(H,6,7)(H,8,9);2*2-5H,1H3
AuxInfo=1/1/N:5,2,8,1,11,12,14,15,16;35,32,38,31,41,42,43,44,45;24,20,22,18,29,28;52,48,50,46,57,56/E:2*(2,3)(4,5)(6,7,8,9);;/gE:2*(1,2);;/CRV:;;2*5.4/rA:58nCCHHCHHCHHCOHOOOHCHCHCHCHHHNN4HCCHHCHHCHHCOOOOCHCHCHCHHHNN4H/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s1;s12;d1;d11;s11;s16;;s18;;s20;d20;s22;;s24;s24;s24;s18s22s24;d18s20;s29;;s31;s32;s32;s32;s35;s35;s35;s38;s38;s38;d31;s31;s41;d41;;s46;;s48;d48;s50;;s52;s52;s52;s46s50s52;d46s48;s57;/rC:6.574,5.0043,11.053;6.0409,5.6802,9.8111;6.2185,6.6506,9.8867;5.0582,5.5606,9.7919;6.6033,5.1987,8.4827;6.3797,4.2434,8.3522;7.5893,5.2885,8.4855;6.0104,6.031,7.3426;5.0227,6.0114,7.414;6.3008,6.971,7.4497;6.4082,5.5513,5.9606;6.1212,5.49,12.2028;5.6318,6.1556,12.0517;7.3113,4.0518,11.0077;7.1222,4.5304,5.7806;5.9572,6.214,4.9509;5.539,6.8891,5.2229;8.9624,1.6879,9.5584;8.5075,2.3991,9.9938;10.1682,-.1258,9.1888;10.6992,-.8983,9.34;9.8055,.3607,8.0445;10.0348,-.0187,7.2038;8.4329,2.3264,7.2148;7.461,2.3185,7.3398;8.65,1.9874,6.3205;8.7668,3.243,7.3068;9.0468,1.4965,8.1998;9.6213,.7146,10.1518;9.7021,.6115,11.0214;4.2426,8.2141,12.8196;4.6557,7.7487,14.2167;4.3567,6.8117,14.3266;5.6454,7.7479,14.2579;4.1413,8.5445,15.3953;3.1522,8.5077,15.4104;4.4105,9.4914,15.2951;4.6874,7.9981,16.7031;4.4348,7.043,16.7663;5.6754,8.0393,16.6647;4.2371,8.6879,17.9642;4.623,7.4788,11.8525;3.5775,9.2455,12.7097;4.6609,8.1745,19.0577;3.4944,9.696,17.9463;1.6508,12.387,16.5918;1.525,12.6272,17.5026;2.2376,11.302,14.7373;2.5959,10.6489,14.1466;1.5805,12.4112,14.431;1.3936,12.694,13.5436;.4808,14.3588,15.5822;1.042,15.0754,15.2181;.253,14.564,16.5135;-.3412,14.2872,15.0533;1.216,13.0802,15.5258;2.2805,11.32,16.155;2.6677,10.7132,16.6619;