* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/61/01/06skc0075p-1.mol" Structure: 1 InChI=1/2C6H8NO3S.C6H7NO3S.C4H10N/c3*7-5-3-1-2-4-6(5)11(8,9)10;1-2-4-5-3-1/h2*1-4H,7H3,(H,8,9,10);1-4H,7H2,(H,8,9,10);1-5H2 AuxInfo=1/1/N:37,39,35,41,34,33,43,47,48,49,50;55,57,53,59,52,51,61,65,66,67,68;5,7,3,9,2,1,11,14,15,16,17;21,24,18,27,30/E:3*(8,9,10);(1,2)(3,4)/CRV:2*7.4,11.6;11.6;5.4/rA:68nCCCHCHCHCHNHHOOOSCHHCHHCHHCHHN4HHCCCHCHCHCHN4HHHOOOSCCCHCHCHCHN4HHHOOOS/rB:s1;d2;s3;s3;s5;d5;s7;d1s7;s9;s2;s11;s11;;;;s1d14d15s16;;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s18s27;s30;s30;;s33;d34;s35;s35;s37;d37;s39;d33s39;s41;s34;s43;s43;s43;;;;s33d47d48s49;;s51;d52;s53;s53;s55;d55;s57;d51s57;s59;s52;s61;s61;s61;;;;s51d65s66d67;/rC:2.1919,1.0471,2.0758;3.0916,.2002,2.7571;3.7969,-.7595,2.0072;4.4049,-1.3443,2.4459;3.6176,-.8599,.6507;4.0988,-1.5176,.163;2.7492,-.0212,-.0159;2.6356,-.0933,-.957;2.0495,.9215,.7009;1.4533,1.5011,.2426;3.2047,.2228,4.1418;3.719,-.3623,4.5498;2.7637,.8237,4.6086;.2601,1.4827,3.7374;.5777,3.0675,1.9336;2.1259,2.9772,3.7962;1.218,2.2485,2.9331;7.9906,3.7628,4.3354;8.9244,3.9344,4.0535;7.8982,3.9933,5.2949;7.016,4.5679,3.4923;6.18,4.7561,3.9886;7.4171,5.4229,3.1958;6.7675,3.6575,2.338;5.9198,3.8905,1.8822;7.508,3.7105,1.6824;6.6888,2.297,2.9336;6.9726,1.6104,2.2792;5.7652,2.0961,3.2289;7.6169,2.3355,4.094;8.369,1.8374,3.9139;7.2063,1.9854,4.839;-.2137,7.123,3.7595;-.8998,8.2829,3.4016;-1.3275,8.4985,2.1113;-1.8264,9.276,1.8895;-1.0126,7.5497,1.1335;-1.2963,7.682,.2365;-.2886,6.4196,1.4717;-.0608,5.7868,.8014;.1076,6.2024,2.7877;.5987,5.4214,3.0144;-1.1569,9.3234,4.4163;-.3769,9.7437,4.6258;-1.5042,8.9393,5.165;-1.749,9.9301,4.0854;1.2505,7.8999,5.7286;.8329,5.5263,5.5166;-.946,7.0324,6.2114;.2635,6.8604,5.4473;4.7769,7.8152,3.7043;4.0496,6.8306,4.3574;3.5217,5.764,3.6627;3.0485,5.0806,4.1234;3.6843,5.6927,2.2964;3.288,4.9788,1.8111;4.4194,6.6552,1.6261;4.5515,6.5904,.6874;4.9653,7.7204,2.3429;5.4701,8.3855,1.8883;3.7998,6.9072,5.7911;4.4496,7.4079,6.1869;3.8043,6.0698,6.1453;2.9881,7.2943,5.9382;6.1972,9.9823,3.6504;6.2462,8.5952,5.6576;4.2713,9.9096,5.1405;5.4318,9.2101,4.6078;