* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/04/59/01/06skc0013.mol" Structure: 1 InChI=1/C8H14O4.C4H7N2/c9-7(10)5-3-1-2-4-6-8(11)12;1-4-2-5-3-6-4/h1-6H2,(H,9,10)(H,11,12);2-3,5-6H,1H3 AuxInfo=1/1/N:8,11,5,14,2,17,1,20,21,23,24,25;31,29,26,28,35,37/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12);/gE:(1,2);/CRV:;6.4/rA:38nCCHHCHHCHHCHHCHHCHHCOHOOOCHCCHCHHHNHN4H/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s14;s14;s14;s17;s17;s17;s1;s21;d1;s20;d20;;s26;;d28;s29;s28;s31;s31;s31;s26s29;s35;d26s28;s37;/rC:.3622,1.3126,-2.6334;1.0301,1.7249,-1.351;.3502,2.1238,-.7509;1.7022,2.423,-1.551;1.7137,.5812,-.6218;2.3843,.1716,-1.223;1.0395,-.1104,-.4035;2.4038,1.0227,.6629;3.0895,1.7036,.4423;1.7366,1.4482,1.2572;3.0698,-.1263,1.407;3.6269,-.6383,.7681;2.3669,-.7341,1.7464;3.9468,.3152,2.5796;4.4188,-.4761,2.9397;4.6321,.9469,2.2448;3.1732,.9841,3.7123;2.7015,1.7754,3.3511;2.4878,.3524,4.0449;4.0393,1.4216,4.8781;-.0788,2.352,-3.334;-.4393,2.0799,-4.0415;.2215,.1702,-2.9797;3.4339,1.7042,5.9663;5.2664,1.4961,4.7238;8.6585,1.6078,5.5136;8.7355,1.0001,4.7878;9.1613,2.9696,7.172;7.825,2.9244,7.0509;7.1975,3.3965,7.5858;10.0365,3.7037,8.1367;9.4798,4.2463,8.7344;10.65,4.2875,7.6441;10.5515,3.0601,8.6659;7.5264,2.0693,6.0131;6.7182,1.8645,5.7308;9.6724,2.1331,6.1971;10.5255,1.9749,6.0519;