* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/04/57/01/06skc0002p-1.mol"
Structure: 1
InChI=1/3C8H14O4.2C3H5N2/c3*9-7(10)5-3-1-2-4-6-8(11)12;2*1-2-5-3-4-1/h3*1-6H2,(H,9,10)(H,11,12);2*1-5H
AuxInfo=1/1/N:78,81,75,84,72,87,71,90,91,93,94,96;8,11,5,14,2,17,1,20,21,22,24,25;43,46,40,49,37,52,36,55,56,57,58,59;28,30,26,34,32;63,65,61,69,67/E:3*(1,2)(3,4)(5,6)(7,8)(9,10,11,12);2*(1,2)(4,5)/gE:3*(1,2);;/CRV:;;;2*4.4/rA:96nCCHHCHHCHHCHHCHHCHHCOOHOOCHCHCHNHN4HCCHHCHHCHHCHHCHHCHHCOOOOHCHCHCHNHN4HCCHHCHHCHHCHHCHHCHHCOHOOHO/rB:s1;s2;s2;s2;s5;s5;s5;s8;s8;s8;s11;s11;s11;s14;s14;s14;s17;s17;s17;d1;s1;s22;d20;s20;;s26;;s28;d28;s30;s26s30;s32;d26s28;s34;;s36;s37;s37;s37;s40;s40;s40;s43;s43;s43;s46;s46;s46;s49;s49;s49;s52;s52;s52;d36;s36;d55;s55;s59;;s61;;s63;d63;s65;s61s65;s67;d61s63;s69;;s71;s72;s72;s72;s75;s75;s75;s78;s78;s78;s81;s81;s81;s84;s84;s84;s87;s87;s87;s71;s91;d71;s90;s94;d90;/rC:1.0167,-.087,7.0405;1.8133,.7266,6.0522;2.0518,.1437,5.2871;2.6579,1.0074,6.4863;1.1161,1.9623,5.5146;.9461,2.593,6.2578;.2435,1.7038,5.127;1.9643,2.6553,4.444;2.8029,2.9803,4.8585;2.2065,1.9935,3.7477;1.2515,3.8293,3.7835;.9703,4.4689,4.4849;.4341,3.4964,3.3341;2.1119,4.5656,2.7595;2.9213,4.9189,3.2073;2.4035,3.9288,2.0598;1.3576,5.7158,2.1075;.5967,5.3375,1.5995;.9804,6.2841,2.8254;2.1604,6.6036,1.1702;-.0642,.2299,7.4887;1.643,-1.2151,7.3564;1.1541,-1.6751,7.8606;1.5208,7.5667,.6279;3.3752,6.3888,.974;6.6619,7.4704,.5337;6.782,6.5368,.4086;5.7266,9.4383,.8279;5.0699,10.1149,.9457;7.0689,9.6118,.7756;7.5341,10.4372,.8506;7.6306,8.3743,.5939;8.4923,8.2077,.5287;5.4994,8.0867,.6767;4.7105,7.6973,.6755;7.8688,-5.6004,7.1633;8.6972,-4.7469,6.2173;9.4703,-4.3851,6.7181;9.0531,-5.3296,5.5006;7.957,-3.5874,5.5717;7.6764,-2.9507,6.2762;7.141,-3.9305,5.1303;8.8072,-2.8458,4.5403;9.6379,-2.5282,4.9752;9.0631,-3.4752,3.8211;8.0824,-1.6547,3.9246;7.8602,-1.0099,4.6433;7.2301,-1.969,3.5292;8.888,-.9326,2.846;9.7587,-.6477,3.2223;9.0678,-1.5553,2.0982;8.1446,.2842,2.3203;7.2957,-.0186,1.9114;7.9141,.867,3.0872;8.8967,1.1029,1.3083;6.6509,-5.3806,7.3031;8.4896,-6.5383,7.7697;9.9843,.8098,.8508;8.2386,2.2044,.9744;8.6932,2.6459,.4236;3.3664,-6.3312,7.7978;3.2758,-5.3864,7.8373;4.2418,-8.3408,7.6533;4.8739,-9.0452,7.5754;2.8971,-8.4665,7.7536;2.4073,-9.2805,7.7589;2.3741,-7.202,7.8456;1.5207,-7.0034,7.924;4.51,-6.9937,7.6858;5.3103,-6.6295,7.6405;4.9555,-.2352,4.7651;4.6529,-1.5458,5.4341;3.9866,-1.3889,6.1494;5.4796,-1.8788,5.8642;4.1196,-2.6248,4.5051;4.8067,-2.8444,3.8277;3.3197,-2.2844,4.0312;3.7501,-3.8867,5.2791;3.0651,-3.6571,5.9559;4.5517,-4.2115,5.7608;3.2143,-5.0131,4.3985;2.7994,-5.7021,4.9752;2.5101,-4.6509,3.8044;4.2915,-5.6644,3.5464;4.9577,-6.0911,4.1413;4.7568,-4.9625,3.0255;3.7453,-6.715,2.5825;2.9481,-6.344,2.1282;4.4295,-6.8946,1.8897;3.3668,-8.0163,3.2342;5.6029,.597,5.558;5.7344,1.3219,5.1554;4.6182,.0513,3.6264;2.635,-8.7967,2.4629;2.538,-9.5441,2.8337;3.7302,-8.333,4.3566;