* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/71/01/06skc0016p-1.mol"
Structure: 1
InChI=1/C8H20N.C7H8O3S/c1-7(2,3)6-8(4,5)9;1-6-2-4-7(5-3-6)11(8,9)10/h6H2,1-5,9H3;2-5H,1H3,(H,8,9,10)
AuxInfo=1/1/N:24,36,40,28,32,20,23,19,44;11,2,9,4,7,1,6,16,17,18,15/E:(1,2,3)(4,5);(2,3)(4,5)(8,9,10)/CRV:9.4;11.6/rA:47nCCHCHCCHCHCHHHSOOOCCHHCCHHHCHHHCHHHCHHHCHHHN4HHH/rB:d1;s2;s2;s4;d4;s6;s7;s1d7;s9;s1;s11;s11;s11;s6;d15;s15;d15;;s19;s20;s20;s20;s23;s24;s24;s24;s19;s28;s28;s28;s19;s32;s32;s32;s23;s36;s36;s36;s23;s40;s40;s40;s19;s44;s44;s44;/rC:1.6822,1.1851,13.0031;2.6103,1.3911,12.002;3.4738,1.0041,12.086;2.3169,2.1508,10.8753;2.969,2.2793,10.196;1.0525,2.7195,10.7587;.1146,2.5432,11.7536;-.7441,2.9425,11.6752;.4282,1.7802,12.8678;-.2217,1.6604,13.5504;2.0096,.3121,14.1894;1.86,-.6276,13.9544;1.4332,.5557,14.9428;2.948,.4406,14.4412;.6723,3.6987,9.3327;1.4223,3.1095,8.2292;1.1322,5.0533,9.6184;-.7679,3.6118,9.1638;-1.3674,-3.3475,8.1623;-1.2848,-3.0703,9.6787;-.7863,-3.8279,10.0767;-2.2096,-3.1291,10.0265;-.6716,-1.7802,10.2734;-1.0383,-1.7989,11.7594;-.6232,-1.0326,12.2081;-.7144,-2.6302,12.1647;-2.0119,-1.7462,11.8569;-.0365,-3.2754,7.4231;.6376,-3.7904,7.9141;.2504,-2.3411,7.3568;-.1418,-3.6491,6.523;-2.4419,-2.5385,7.4387;-2.5288,-2.86,6.5176;-2.1877,-1.5917,7.4314;-3.2983,-2.6427,7.9032;-1.2273,-.4982,9.6606;-2.2065,-.5185,9.693;-.9327,-.4275,8.729;-.8993,.2748,10.1662;.8584,-1.7596,10.1716;1.1221,-1.5873,9.2442;1.2166,-2.625,10.4577;1.2145,-1.0517,10.7492;-1.8265,-4.7847,8.0685;-1.9829,-4.9967,7.1982;-2.592,-4.8906,8.5486;-1.1803,-5.3316,8.4022;