* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/80/01/07skc0001pbca.mol"
Structure: 1
InChI=1/2C4H12N.C4H6O6/c2*1-2-3-4-5;5-1(3(7)8)2(6)4(9)10/h2*2-4H2,1,5H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..0/s1
AuxInfo=1/1/N:15,19,22,25,28;32,36,39,42,45;2,4,1,6,9,11,7,8,13,14/E:;;(1,2)(3,4)(5,6)(7,8,9,10)/gE:;;(1,2)/it:;;im/CRV:2*5.4;/rA:48nCCHCHCOOOHOHOOCHHHCHHCHHCHHN4HHHCHHHCHHCHHCHHN4HHH/rB:s1;s2;s2;s4;s4;d1;s1;s2;s9;s4;s11;d6;s6;;s15;s15;s15;s15;s19;s19;s19;s22;s22;s22;s25;s25;s25;s28;s28;s28;;s32;s32;s32;s32;s36;s36;s36;s39;s39;s39;s42;s42;s42;s45;s45;s45;/rC:6.7575,2.0168,11.9745;7.4917,.8256,11.3209;6.8885,.4676,10.6064;7.7297,-.3069,12.3095;6.8404,-.67,12.5837;8.5201,-1.4361,11.6615;7.267,3.1544,11.8515;5.6729,1.7728,12.5687;8.6966,1.2218,10.6856;9.2476,1.4769,11.2655;8.3703,.2185,13.4746;8.3342,-.3486,14.093;8.0226,-1.9114,10.607;9.5899,-1.8059,12.2115;5.4656,3.6671,6.3555;4.9936,2.9759,6.8651;5.3439,3.5056,5.3974;5.1032,4.548,6.5882;6.9327,3.6229,6.6906;7.4034,4.3074,6.1506;7.2924,2.737,6.4331;7.2255,3.8669,8.1611;6.8391,4.7384,8.4242;6.7842,3.1638,8.6984;8.7073,3.8686,8.4713;9.0871,2.9776,8.2664;9.1633,4.5352,7.9008;8.952,4.1875,9.8773;8.5695,3.5515,10.4043;8.5923,4.9995,10.0719;9.8494,4.2087,10.0304;10.1797,-1.516,18.5294;10.2853,-.6054,18.8755;10.4351,-2.1613,19.2189;9.2449,-1.6622,18.2746;11.0717,-1.6988,17.3109;10.9232,-2.6026,16.9343;12.0185,-1.6376,17.5906;10.8002,-.6555,16.2309;9.828,-.6164,16.0509;11.0877,.2338,16.5576;11.5277,-.9701,14.9459;12.4959,-1.0552,15.1287;11.2054,-1.8357,14.5887;11.3044,.1054,13.924;11.7831,-.085,13.1736;11.5758,.9055,14.2619;10.4191,.1479,13.7163;