* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/68/01/06skc0020pna21.mol"
Structure: 1
InChI=1/C7H8O3S.CH6N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2/h2-5H,1H3,(H,8,9,10);1-2H3
AuxInfo=1/1/N:11,4,7,2,9,6,1,15,16,17,18;19,23/E:(2,3)(4,5)(8,9,10);/CRV:11.6;2.4/rA:26nCCHCHCCHCHCHHHOOOSCHHHN4HHH/rB:d1;s2;s2;s4;d4;s6;s7;s1d7;s9;s6;s11;s11;s11;;;;s1d15d16s17;;s19;s19;s19;s19;s23;s23;s23;/rC:9.5098,5.1245,2.8774;10.4945,4.7573,1.9782;10.2602,4.4049,1.1275;11.8355,4.9093,2.3313;12.5123,4.6344,1.7248;12.1937,5.4541,3.5499;11.181,5.8058,4.4439;11.4124,6.1681,5.2912;9.8447,5.6381,4.1205;9.1651,5.8725,4.7429;13.6419,5.6857,3.9303;13.9068,6.5929,3.67;14.2085,5.0343,3.4679;13.7452,5.5806,4.8989;7.6492,3.8217,1.583;7.5577,6.2235,1.5608;7.0211,5.0301,3.6074;7.7991,5.0351,2.3844;7.4877,8.611,4.1017;8.4381,8.5336,3.8745;7.2266,7.8566,4.6705;7.3335,9.4513,4.5811;6.6769,8.5961,2.8535;5.7917,8.6195,3.0664;6.856,7.8367,2.3842;6.8869,9.3221,2.3472;