* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/06/29/01/2008src1281.mol" Structure: 1 InChI=1/2C15H17N3O2S/c2*19-21(20,14-6-2-1-3-7-14)18-12-10-17(11-13-18)15-8-4-5-9-16-15/h2*1-9H,10-13H2 AuxInfo=1/0/N:27,25,29,5,3,23,31,7,1,10,19,13,16,22,9,33,34,35,36,37,38;65,63,67,43,41,61,69,45,39,48,57,51,54,60,47,71,72,73,74,75,76/E:2*(2,3)(6,7)(10,11)(12,13)(19,20)/CRV:2*21.6/rA:76nCHCHCHCHCCHHCHHCHHCHHCCHCHCHCHCHNNNOOSCHCHCHCHCCHHCHHCHHCHHCCHCHCHCHCHNNNOOS/rB:s1;s1;s3;d3;s5;s5;s7;d7;;s10;s10;s10;s13;s13;;s16;s16;s16;s19;s19;;d22;s23;s23;s25;d25;s27;s27;s29;s22d29;s31;d1s9;s9s10s19;s13s16;;;s22s35d36d37;;s39;d39;s41;s41;s43;d43;s45;s45;;s48;s48;s48;s51;s51;;s54;s54;s54;s57;s57;;s60;s61;d61;s63;s63;s65;d65;s67;d60s67;s69;s39d47;s47s48s57;s51s54;;;s60s73d74d75;/rC:7.0088,1.7474,8.3632;6.7143,1.8893,9.2558;8.285,1.3433,8.1824;8.8594,1.1691,8.9194;8.7223,1.1937,6.8572;9.6141,.9161,6.6809;7.8737,1.4451,5.8227;8.1756,1.3788,4.9255;6.5438,1.8029,6.1021;5.8013,1.3449,3.822;5.6267,.3794,3.9504;6.7437,1.4498,3.5362;4.8907,1.8785,2.741;5.1289,2.8162,2.536;5.0017,1.3433,1.9157;3.298,2.6111,4.4183;2.3523,2.5602,4.7057;3.5191,3.5596,4.2411;4.2012,2.0667,5.5114;4.1115,2.6281,6.3216;3.9156,1.1475,5.7448;2.2748,3.6259,1.5337;3.0793,4.0562,.4797;3.6611,3.4486,.0389;3.0206,5.3934,.0778;3.546,5.6942,-.6546;2.1908,6.2802,.7484;2.1647,7.1917,.4829;1.4034,5.8499,1.8013;.8339,6.4653,2.2476;1.4417,4.5189,2.2046;.9057,4.2228,2.9296;6.1121,1.968,7.3625;5.6005,2.0451,5.0912;3.4946,1.8091,3.1926;2.7636,1.1593,.9231;1.0893,1.6487,2.6905;2.3331,1.9402,2.0439;6.1741,5.5307,3.1997;6.4744,5.378,2.3117;4.8768,5.9425,3.3622;4.3008,6.0751,2.6184;4.4444,6.1569,4.6668;3.5493,6.4283,4.8316;5.3166,5.9749,5.7242;5.0359,6.1399,6.6169;6.6319,5.5384,5.4523;7.3034,5.89,7.7926;6.3708,5.6895,8.0588;7.4037,6.874,7.7498;8.2458,5.3379,8.8319;8.1022,5.8006,9.6953;8.0687,4.3724,8.9652;9.8842,4.8151,7.1279;9.7022,3.8496,7.2509;10.8307,4.9215,6.8572;8.976,5.3765,6.0529;9.2241,6.3173,5.873;9.105,4.8629,5.2161;10.9212,3.7262,10.01;10.0906,3.2404,11.0285;9.5023,3.8264,11.492;10.1396,1.8862,11.3526;9.5831,1.5392,12.039;11.0061,1.0488,10.665;11.0403,.1265,10.8877;11.8269,1.5408,9.6516;12.4144,.9547,9.1895;11.7845,2.8856,9.3195;12.3393,3.228,8.6287;7.0529,5.324,4.1885;7.5637,5.3132,6.448;9.6418,5.5322,8.3854;10.3452,6.1846,10.6605;12.0415,5.7775,8.8793;10.8098,5.4269,9.5309;