* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/11/62/01/05src0190.mol"
Structure: 1
InChI=1/2C20H20O4S/c2*1-21-13-5-7-15(17(11-13)23-3)19-9-10-20(25-19)16-8-6-14(22-2)12-18(16)24-4/h2*5-12H,1-4H3
AuxInfo=1/0/N:20,37,16,33,12,29,14,31,2,4,9,26,11,28,7,24,8,25,1,6,42,44,41,43,45;61,82,65,78,55,74,53,76,47,49,58,71,57,73,52,69,60,70,46,51,86,89,87,88,90/E:2*(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:90nCCHCHCCCCHCCHCHCHHHCHHHCCCHCCHCHCHHHCHHHOOOOSCCHCHCCCHCHCCHCCHHHCHHHCCCHCCHCHCHHHCHHHOOOOS/rB:d1;s2;s2;s4;d4;s1;s7;d8;s9;s9;d11;s12;d7s12;s14;;s16;s16;s16;;s20;s20;s20;s6;d24;s25;s26;d26;s28;s29;s24d29;s31;;s33;s33;s33;;s37;s37;s37;s8s16;s11s20;s25s33;s28s37;s1s6;;d46;s47;s47;s49;d49;s46;s52;s53;d53;s55;s55;d57;s58;d52s58;;s61;s61;s61;;s65;s65;s65;s51;d69;s70;s71;d71;s73;s74;s69d74;s76;;s78;s78;s78;;s82;s82;s82;s57s61;s60s65;s70s78;s73s82;s46s51;/rC:3.8144,16.6332,5.4794;3.9115,16.9574,4.1524;4.6903,16.7907,3.6346;2.7418,17.5662,3.6186;2.6649,17.8338,2.7103;1.7396,17.7306,4.5316;4.859,15.9926,6.2958;4.737,15.7188,7.6757;5.7679,15.0989,8.3778;5.6649,14.9156,9.3042;6.9393,14.7491,7.7345;7.1083,15.0153,6.3801;7.9158,14.7849,5.9356;6.0671,15.6264,5.6934;6.1813,15.8049,4.7673;3.4889,16.097,9.6703;3.6903,15.2021,10.0153;2.5886,16.3612,9.9533;4.1427,16.7371,10.0213;9.0869,13.7175,7.884;8.8672,13.1452,7.1193;9.6385,13.2156,8.5198;9.5816,14.5039,7.572;.4199,18.3563,4.4211;-.1453,18.7773,3.1922;-1.3883,19.3828,3.1307;-1.7382,19.6636,2.2933;-2.1268,19.5811,4.2942;-1.624,19.1676,5.5141;-2.1264,19.2891,6.3112;-.3661,18.5695,5.5515;-.0258,18.2919,6.3939;.1121,19.0045,.8197;-.7329,18.5522,.6152;.7672,18.8055,.1184;-.0372,19.9721,.8622;-4.1598,20.3234,5.2799;-4.3481,19.4312,5.6391;-5.0018,20.7622,5.0371;-3.6969,20.8577,5.9586;3.5545,16.0831,8.2472;7.8851,14.1358,8.5248;.6058,18.5441,2.0756;-3.331,20.2052,4.1186;2.2448,17.0843,6.0704;2.4975,9.5993,15.0079;1.5118,8.6501,14.9054;1.6048,7.7735,15.2595;.3563,9.0777,14.2363;-.4045,8.5232,14.109;.4257,10.3756,13.7805;3.8096,9.4329,15.6468;4.1844,8.1835,16.1811;3.5798,7.4553,16.0999;5.3903,7.9715,16.8165;5.606,7.114,17.1639;6.2876,9.0288,16.9431;5.9731,10.2787,16.4264;6.5848,11.0007,16.5098;4.7465,10.4626,15.7821;8.3658,9.831,17.8075;8.6643,10.1834,16.9431;9.1408,9.5122,18.3155;7.9142,10.5401,18.3111;5.3225,12.7362,15.2628;5.5516,12.9841,16.1829;4.938,13.5108,14.8019;6.131,12.4442,14.7922;-.6369,11.0826,13.0473;-.5122,12.3971,12.5341;-1.5545,13.0151,11.8706;-1.4544,13.9048,11.5528;-2.7522,12.3336,11.6675;-2.9118,11.0397,12.1501;-3.7277,10.5707,12.0205;-1.8542,10.4482,12.8247;-1.9672,9.5635,13.1519;.8781,14.3201,12.2198;.6821,14.3283,11.2597;1.8036,14.6071,12.3668;.2688,14.9322,12.6829;-4.8858,12.2804,10.6232;-4.6229,11.5085,10.0797;-5.4896,12.8535,10.1061;-5.3434,11.9697,11.4322;7.4558,8.7442,17.592;4.3684,11.6689,15.2796;.7033,12.9995,12.7294;-3.7243,13.0218,10.9892;1.9611,11.0638,14.2254;