* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/12/10/01/03SRC102.mol"
Structure: 1
InChI=1/C15H20O5S/c1-5-13-14(20-15(3,4)19-13)10-18-21(16,17)12-8-6-11(2)7-9-12/h5-9,13-14H,1,10H2,2-4H3/t13-,14+/m0/s1
AuxInfo=1/0/N:33,15,29,38,36,7,19,23,4,12,9,6,25,21,28,10,27,2,11,3,1/E:(3,4)(6,7)(8,9)(16,17)/it:im/CRV:21.6/rA:41nSOOCHCCHCOOCHHCHHHCHCHCHCHOCCHHHCHHCHCHHH/rB:s1;;;s4;s1d4;;s7;s7;d1;;s2;s12;s12;s9;s15;s15;s15;s4d9;s19;s3s12;s21;s6d7;s23;s11s21;s25;d1;s3s11;s28;s29;s29;s29;;s33;s33;s25d33;s36;s28;s38;s38;s38;/rC:3.5863,13.7681,8.1251;2.4746,13.2032,7.1701;2.081,11.25,5.1947;3.2048,13.8829,10.7966;3.9759,13.3321,10.8634;2.7172,14.2593,9.5619;.9627,15.469,10.6015;.1864,16.0124,10.5343;1.4291,15.1135,11.8475;4.4819,12.7117,8.4677;.5852,9.5747,5.0733;1.8966,11.9005,7.4576;1.2853,11.9527,8.2346;2.606,11.2384,7.6537;.7256,15.5812,13.09;.3006,16.4473,12.9183;1.3754,15.6747,13.8176;.0421,14.9266,13.3444;2.5579,14.3171,11.9272;2.8916,14.0659,12.7805;1.1511,11.5238,6.2258;.5646,12.2848,5.9486;1.6,15.0523,9.4429;1.2732,15.3082,8.5883;.3038,10.2257,6.3065;-.6678,10.4577,6.3531;4.0815,14.8996,7.4389;1.4024,10.4012,4.2701;.5233,11.2073,3.3348;.1037,10.6077,2.683;1.0696,11.8708,2.8638;-.1716,11.6647,3.8527;-.1438,9.0055,8.4104;-1.0079,9.3979,8.4541;.1392,8.4033,9.0885;.6549,9.2937,7.4182;1.5123,8.885,7.4031;2.4189,9.5668,3.557;3.0041,9.1335,4.2129;2.9549,10.1377,2.9678;1.9636,8.8826,3.0232;