* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/04/92/01/06skc0061p21c.mol"
Structure: 1
InChI=1/C4H10NO.C4H4O4/c1-3-6-4-2-5-1;5-3(6)1-2-4(7)8/h1-5H2;1-2,5,7H/q;-2/p-2/b;2-1+
AuxInfo=1/1/N:11,20,14,17,23,26;2,7,1,6,5,4,10,9/E:(1,2)(3,4);(1,2)(3,4)(5,7)(6,8)/CRV:5.4;6-1.2,8-1.2/rA:26nCCHO2-O-CCHO2-O-CHHCHHCHHCHHN4HHO/rB:s1;s2;d1;s1;;d2s6;s7;d6;s6;;s11;s11;s11;s14;s14;;s17;s17;s17;s20;s20;s11s20;s23;s23;s14s17;/rC:4.962,7.323,5.893;4.526,7.352,4.454;4.893,6.708,3.859;4.38,8.078,6.713;5.903,6.539,6.2;3.222,8.256,2.537;3.658,8.228,3.976;3.291,8.871,4.572;3.805,7.501,1.718;2.281,9.04,2.231;4.475,8.464,10.038;3.518,8.216,10.072;4.546,9.364,9.631;5.048,8.488,11.436;4.564,9.159,11.979;4.922,7.602,11.859;7.151,7.779,10.719;7.003,6.912,11.173;8.122,7.975,10.742;6.69,7.681,9.28;6.932,8.512,8.799;7.151,6.925,8.836;5.221,7.477,9.21;5.02,6.627,9.499;4.948,7.549,8.334;6.439,8.81,11.413;