* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/24/01/ssg0302.mol"
Structure: 1
InChI=1/C8H20N.2C5H8O4/c1-7(2,3)6-8(4,5)9;2*6-4(7)2-1-3-5(8)9/h6H2,1-5,9H3;2*6,8H,1-3H2/q;2*-2/p-2
AuxInfo=1/1/N:33,42,46,50,54,38,37,41,58;20,17,26,16,25,23,22,31,30;5,2,8,1,11,13,12,15,14/E:(1,2,3)(4,5);2*(2,3)(4,5)(6,8)(7,9)/CRV:9.4;2*7-1.2,9-1.2/rA:61nCCHHCHHCHHCO2-O-O2-O-CCHHCHO2-OHCCHHHO2-OHCHHHCCHHCCHHHCHHHCHHHCHHHN4HHH/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;d1;s1;d11;s11;;s16;s17;s17;s17;s20;d16;s16;s23;;s20s25;s26;s26;s20;d25;s25;s31;;s33;s33;s33;s33;s37;s38;s38;s38;s37;s42;s42;s42;s37;s46;s46;s46;s41;s50;s50;s50;s41;s54;s54;s54;s41;s58;s58;s58;/rC:5.95,4.269,2.672;6.159,4.916,4.029;5.388,4.708,4.614;6.203,5.899,3.921;7.446,4.42,4.689;8.223,4.725,4.157;7.448,3.43,4.694;7.585,4.935,6.131;8.509,4.779,6.448;7.415,5.91,6.15;6.613,4.237,7.057;6.019,5.01,1.634;5.734,3.047,2.641;5.774,4.913,7.707;6.706,2.977,7.149;-1.527,-1.256,7.658;-.457,-2.253,7.964;.404,-1.769,8.043;-.379,-2.868,7.192;-.649,-3.093,9.225;.141,-3.677,9.345;-1.313,-.077,7.443;-2.724,-1.787,7.642;-3.299,-1.179,7.579;.229,-1.256,10.793;-.841,-2.253,10.487;-1.702,-1.769,10.408;-.919,-2.868,11.258;-1.44,-3.677,9.105;.015,-.077,11.008;1.425,-1.787,10.808;2.001,-1.179,10.871;3.104,.726,3.462;3.086,-.245,3.589;4.015,1.011,3.245;2.502,.97,2.729;2.642,1.423,4.758;3.705,1.076,5.833;3.915,.113,5.729;4.527,1.571,5.592;3.462,1.32,7.336;2.588,2.931,4.475;2.014,3.097,3.699;3.492,3.261,4.29;2.225,3.397,5.257;1.234,.911,5.093;.885,1.402,5.865;1.275,-.045,5.304;.645,1.049,4.323;2.54,.282,7.967;2.888,-.617,7.79;1.641,.366,7.583;2.495,.43,8.936;3.018,2.73,7.695;3.001,2.828,8.67;2.121,2.891,7.336;3.646,3.377,7.312;4.819,1.126,7.99;5.137,.298,7.788;4.736,1.208,8.893;5.398,1.757,7.681;