* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/72/01/06skc0072p21.mol"
Structure: 1
InChI=1/C8H20N.C6H6NO3S/c1-7(2,3)6-8(4,5)9;7-5-1-3-6(4-2-5)11(8,9)10/h6H2,1-5,9H3;1-4H,7H2/q;-3
AuxInfo=1/0/N:18,27,31,35,39,23,22,26,43;4,7,2,9,6,1,11,14,15,16,17/E:(1,2,3)(4,5);(1,2)(3,4)(8,9,10)/CRV:9.4;8-1.2,9-1.2,10-1,11.6/rA:46nCCHCHCCHCHNHHO2-O2-O-SCHHHCCHHCCHHHCHHHCHHHCHHHN4HHH/rB:d1;s2;s2;s4;d4;s6;s7;s1d7;s9;s6;s11;s11;;;;s1d14d15s16;;s18;s18;s18;s18;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s26;s35;s35;s35;s26;s39;s39;s39;s26;s43;s43;s43;/rC:4.881,1.549,7.102;4.545,2.57,6.166;4.851,3.462,6.282;3.77,2.226,5.099;3.538,2.899,4.47;3.31,.944,4.89;3.649,-.021,5.814;3.334,-.909,5.697;4.428,.276,6.889;4.661,-.412,7.502;2.562,.649,3.778;2.285,-.175,3.639;2.358,1.284,3.203;5.817,3.425,8.62;7.221,1.491,8.192;5.323,1.305,9.628;5.894,1.976,8.462;8.052,.811,14.755;8.735,.962,15.441;7.225,.501,15.179;7.879,1.649,14.276;8.55,-.255,13.76;7.395,-.383,12.71;6.582,-.633,13.217;7.236,.528,12.357;7.445,-1.294,11.519;9.859,.207,13.147;9.675,.83,12.413;10.35,-.568,12.802;10.399,.657,13.83;8.733,-1.541,14.585;7.859,-1.953,14.746;9.154,-1.322,15.442;9.304,-2.167,14.092;8.511,-.937,10.463;8.511,.032,10.315;8.304,-1.396,9.622;9.394,-1.219,10.781;7.54,-2.789,11.862;8.45,-2.999,12.158;7.324,-3.32,11.068;6.907,-3,12.579;6.125,-1.145,10.82;5.453,-1.367,11.391;6.102,-1.696,10.095;6.022,-.283,10.548;