* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/08/01/07skc0018pna21.mol" Structure: 1 InChI=1/C8H20N.C7H12O4/c1-7(2,3)6-8(4,5)9;8-6(9)4-2-1-3-5-7(10)11/h6H2,1-5,9H3;1-5H2,(H,8,9)(H,10,11) AuxInfo=1/1/N:23,32,36,40,44,28,27,31,48;8,5,11,2,14,1,17,18,19,21,22/E:(1,2,3)(4,5);(2,3)(4,5)(6,7)(8,9,10,11)/gE:;(1,2)/CRV:9.4;/rA:51nCCHHCHHCHHCHHCHHCOOHOOCHHHCCHHCCHHHCHHHCHHHCHHHN4HHH/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s14;s14;s14;d1;s1;s19;d17;s17;;s23;s23;s23;s23;s27;s28;s28;s28;s27;s32;s32;s32;s27;s36;s36;s36;s31;s40;s40;s40;s31;s44;s44;s44;s31;s48;s48;s48;/rC:1.8839,3.542,-1.0006;3.0331,4.2435,-.3262;3.1232,5.1521,-.7069;3.8694,3.7496,-.5192;2.861,4.3522,1.1684;2.7328,3.4429,1.5384;2.0375,4.8698,1.3547;4.0334,5.0185,1.9004;3.9179,4.892,2.8758;4.8754,4.5697,1.6352;4.1535,6.511,1.6047;4.4758,6.6368,.677;3.2607,6.9324,1.6783;5.1111,7.1889,2.5681;6.0051,6.7768,2.4594;4.8096,7.0013,3.4918;5.2554,8.6963,2.407;.8628,3.2144,-.4443;2.1276,3.2699,-2.2711;1.4773,2.8494,-2.5973;4.5728,9.3055,1.5735;6.0663,9.2744,3.2173;1.1493,7.2062,-1.9389;1.2278,6.9769,-.9893;1.8538,6.7502,-2.4448;.2726,6.9213,-2.2717;1.2948,8.7339,-2.1126;2.7051,9.0739,-1.5463;2.7675,8.635,-.6604;3.3623,8.6216,-2.1325;3.2018,10.5258,-1.3587;.1502,9.4027,-1.3593;.1548,10.3642,-1.545;.261,9.2551,-.3972;-.7023,9.0173,-1.6531;1.1781,9.0475,-3.6085;.3511,8.6572,-3.9606;1.9462,8.6661,-4.0826;1.1631,10.0197,-3.7378;2.5457,11.2388,-.1857;2.5838,10.6664,.6081;1.6101,11.4333,-.4038;3.0204,12.0778,-.0066;3.1775,11.393,-2.6046;3.7135,12.2001,-2.4521;2.2535,11.6489,-2.8075;3.5506,10.8909,-3.3592;4.6675,10.3686,-.9787;4.7345,9.8374,-.2427;5.0221,11.1865,-.7964;5.1203,9.9885,-1.6697;