* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/74/01/04skc0011p-18.mol"
Structure: 1
InChI=1/C8H20N.C4H6O6.BrH.H2O/c1-5-9(6-2,7-3)8-4;5-1(3(7)8)2(6)4(9)10;;/h5-8H2,1-4H3;1-2,5-7,9H;1H;1H2/q;-2;;/t;1-,2-;;/m.0../s1
AuxInfo=1/0/N:30,34,38,42,18,21,24,27,46;3,5,2,7,11,13,9,8,15,17;1;47/E:(1,2,3,4)(5,6,7,8);(1,2)(3,4)(5,6)(7,9)(8,10);;/it:;im;;/CRV:9.4;8-1.2,10-1.2;;/rA:49nBrCCHCHCO2-OHOHOHOHO2-CHHCHHCHHCHHCHHHCHHHCHHHCHHHN4OHH/rB:;s2;s3;s3;s5;s5;d2;s2;s9;s3;s11;s5;s13;s7;s15;d7;;s18;s18;;s21;s21;;s24;s24;;s27;s27;s18;s30;s30;s30;s21;s34;s34;s34;s24;s38;s38;s38;s27;s42;s42;s42;s18s21s24s27;;s47;s47;/rC:13.146,11.142,10.592;9.359,12.681,11.081;9.391,11.213,10.706;9.806,11.124,9.8;7.978,10.641,10.651;7.478,11.116,9.926;8.057,9.18,10.281;9.871,13.161,12.05;8.705,13.383,10.15;8.682,14.191,10.376;10.144,10.453,11.623;10.96,10.629,11.529;7.33,10.903,11.874;6.506,10.757,11.793;7.725,8.353,11.244;7.864,7.564,10.996;8.388,8.839,9.17;12.757,14.7,13.217;12.445,13.917,12.697;13.334,15.243,12.621;14.048,15.347,15.239;14.63,14.985,15.954;13.255,15.749,15.674;14.768,13.478,13.741;14.421,12.727,13.197;15.237,14.1,13.13;12.796,13.271,15.271;13.372,13.002,16.029;12.028,13.772,15.644;11.558,15.526,13.604;10.956,14.989,14.16;11.085,15.815,12.797;11.852,16.313,14.108;14.804,16.439,14.511;15.497,16.037,13.947;15.221,17.039,15.164;14.182,16.949,13.951;15.763,12.935,14.731;16.123,13.671,15.27;16.495,12.494,14.25;15.321,12.286,15.318;12.273,12.026,14.602;11.648,12.276,13.891;11.812,11.471,15.264;13.022,11.523,14.218;13.591,14.207,14.37;15.932,12.857,10.607;16.425,12.363,10.707;15.162,12.435,10.591;