* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/67/01/06skc0022p21c.mol"
Structure: 1
InChI=1/C10H8O3S.C2H8NO/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;3-1-2-4/h1-7H,(H,11,12,13);4H,1-2H2,3H3
AuxInfo=1/1/N:11,13,9,15,6,4,1,8,17,3,18,19,20,21;25,22,28,32/E:(11,12,13);/CRV:14.6;3.4/rA:33nCHCCHCHCCHCHCHCHCOOOSCHHCHHN4HHHOH/rB:s1;d1;s3;s4;d4;s6;s6;d8;s9;s9;s11;d11;s13;s13;s15;s1s8d15;;;;s3d18s19d20;;s22;s22;s22;s25;s25;s25;s28;s28;s28;s22;s32;/rC:11.6418,.6584,1.5755;11.3547,-.0331,2.1594;10.719,1.416,.9086;11.1184,2.4353,.0092;10.4689,2.9398,-.4651;12.4524,2.6832,-.166;12.72,3.3677,-.7693;13.4423,1.95,.5245;14.8232,2.2179,.4016;15.1132,2.9076,-.1834;15.7494,1.5047,1.1063;16.6718,1.7204,1.0316;15.3398,.4462,1.9463;15.9898,-.0635,2.4165;14.0129,.1522,2.0877;13.746,-.5627,2.6532;13.0326,.9019,1.3973;8.5093,.494,-.0738;8.8429,.2696,2.3131;8.3985,2.4527,1.3338;8.9944,1.1365,1.1543;18.0974,1.4142,4.3721;17.4199,1.923,3.8599;17.7097,.5314,4.5964;19.3259,1.2168,3.5136;19.9845,.661,4.0023;19.0756,.7367,2.6849;19.9495,2.5327,3.1592;20.3731,2.8737,3.8886;19.3024,3.1111,2.8867;20.5514,2.4127,2.4872;18.3986,2.1118,5.5716;18.4017,2.938,5.4221;