* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/04/91/01/06skc0058p21c.mol"
Structure: 1
InChI=1/C6H18N2.C2H2O4.H2O/c1-7(2)5-6-8(3)4;3-1(4)2(5)6;/h7-8H,5-6H2,1-4H3;3,5H;1H2/q;-2;/p-2
AuxInfo=1/1/N:7,11,20,24,15,28,18,31;1,4,3,2,6,5;33/E:(1,2,3,4)(5,6)(7,8);(1,2)(3,5)(4,6);/CRV:7.4,8.4;4-1.2,6-1.2;/rA:35nCO2-O-CO2-O-CHHHCHHHCHHN4HCHHHCHHHCHHN4HOHH/rB:d1;s1;s1;d4;s4;;s7;s7;s7;;s11;s11;s11;;s15;s15;s7s11s15;s18;;s20;s20;s20;;s24;s24;s24;s15;s28;s28;s20s24s28;s31;;s33;s33;/rC:2.817,-.491,4.062;3.911,-.552,3.439;2.505,-1.135,5.074;1.755,.491,3.487;.661,.552,4.11;2.066,1.135,2.475;6.076,.255,1.382;5.96,-.703,1.216;6.481,.388,2.265;6.66,.639,.694;4.898,2.394,1.603;5.431,2.8,.888;5.349,2.525,2.462;4.013,2.816,1.631;4.024,.715,.056;4.631,.915,-.701;3.253,1.334,.002;4.744,.933,1.339;4.222,.575,2.021;1.479,-.255,-1.382;1.595,.703,-1.216;1.074,-.388,-2.265;.895,-.639,-.694;2.657,-2.394,-1.603;2.124,-2.8,-.888;2.206,-2.525,-2.462;3.542,-2.816,-1.631;3.531,-.715,-.056;2.924,-.915,.701;4.302,-1.334,-.002;2.811,-.933,-1.339;3.333,-.575,-2.021;5.366,-2.909,3.274;5.036,-3.282,2.589;4.902,-2.207,3.405;