* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/59/01/07skc0008c2c.mol"
Structure: 1
InChI=1/C7H12O4.C6H18N2.H2O/c8-6(9)4-2-1-3-5-7(10)11;7-5-3-1-2-4-6-8;/h8,10H,1-5H2;1-6H2,7-8H3;1H2/q-2;;/p-2
AuxInfo=1/1/N:8,5,16,2,13,1,12,11,10,21,20;28,41,25,38,22,35,31,44;48/E:(2,3)(4,5)(6,7)(8,10)(9,11);(1,2)(3,4)(5,6)(7,8);/CRV:9-1.2,11-1.2;7.4,8.4;/rA:50nCCHHCHHCHO2-O-CCHHCHHHO2-O-CHHCHHCHHN4HHHCHHCHHCHHN4HHHOHH/rB:s1;s2;s2;s2;s5;s5;s5;s8;d1;s1;;s12;s13;s13;s8s13;s16;s16;s8;d12;s12;;s22;s22;s22;s25;s25;s25;s28;s28;s22;s31;s31;s31;;s35;s35;s35;s38;s38;s28s38;s41;s41;s35;s44;s44;s44;;s48;s48;/rC:19.342,1.864,2.313;19.503,1.113,3.621;18.732,.504,3.726;19.469,1.769,4.362;20.781,.296,3.764;20.692,-.299,4.551;20.882,-.279,2.965;22.037,1.133,3.926;21.935,1.717,4.719;18.468,2.774,2.267;20.075,1.566,1.324;24.733,1.864,5.538;24.572,1.113,4.23;25.343,.504,4.125;24.605,1.769,3.489;23.294,.296,4.087;23.383,-.299,3.301;23.193,-.279,4.887;22.14,1.717,3.133;25.607,2.774,5.584;24,1.566,6.527;16.48,5.176,6.983;16.665,5.976,6.43;16.468,4.388,6.385;17.582,5.011,8.005;17.351,4.268,8.616;17.653,5.838,8.545;18.93,4.723,7.349;18.836,3.938,6.752;19.188,5.498,6.788;15.152,5.322,7.628;15.028,4.642,8.219;14.502,5.295,6.992;15.113,6.118,8.068;22.492,3.995,8.719;22.307,3.195,9.272;22.504,4.783,9.318;21.39,4.16,7.697;21.621,4.903,7.086;21.319,3.333,7.157;20.042,4.448,8.354;20.136,5.233,8.95;19.784,3.673,8.914;23.82,3.849,8.074;23.944,4.529,7.484;24.47,3.876,8.71;23.859,3.053,7.634;16.6,2.97,4.271;16.136,3.636,4.035;17.242,2.912,3.737;