* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/04/52/01/04mbh0608.mol"
Structure: 1
InChI=1/C6H18N2.C4H6O6.3H2O/c1-7(2)5-6-8(3)4;5-1(3(7)8)2(6)4(9)10;;;/h7-8H,5-6H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10);3*1H2/t;1-,2-;;;/m.0.../s1
AuxInfo=1/1/N:15,29,25,33,19,22,37,39;2,4,1,6,9,11,7,8,13,14;41;44;47/E:(1,2,3,4)(5,6)(7,8);(1,2)(3,4)(5,6)(7,8,9,10);;;/gE:;(1,2);;;/it:;im;;;/CRV:7.4,8.4;;;;/rA:49nCCHCHCOOOHOHOOCHHHCHHCHHCHHHCHHHCHHHN4HN4HOHHOHHOHH/rB:s1;s2;s2;s4;s4;d1;s1;s2;s9;s4;s11;d6;s6;;s15;s15;s15;;s19;s19;s19;s22;s22;;s25;s25;s25;;s29;s29;s29;;s33;s33;s33;s15s19s29;s37;s22s25s33;s39;;s41;s41;;s44;s44;;s47;s47;/rC:3.6888,-.0407,9.9264;2.9705,1.2997,10.0359;3.6064,1.9693,10.4201;1.7806,1.1666,10.9814;2.1253,.9077,11.8844;1.0267,2.4856,11.1178;3.6443,-.6404,8.8373;4.3018,-.4653,10.9411;2.549,1.7608,8.7684;2.5565,1.1232,8.2214;.935,.1389,10.5213;.1338,.375,10.6098;-.1551,2.5321,10.7814;1.6886,3.4602,11.6259;-1.2639,6.5402,7.9364;-.6893,5.8518,7.5416;-.7328,7.3431,8.1197;-1.9855,6.7607,7.3109;-.7503,5.6527,10.145;-.084,6.3837,10.1849;-.2947,4.8404,9.8086;-1.2894,5.388,11.5318;-1.8213,6.1661,11.8359;-1.884,4.5969,11.5111;-.6617,4.4232,13.6841;.0728,4.3135,14.3244;-.9982,3.5416,13.4185;-1.3842,4.9368,14.1014;-2.7931,4.9109,8.9585;-2.2968,4.1287,8.6387;-3.449,5.1811,8.2821;-3.2567,4.6852,9.7919;.5359,6.3932,12.8783;.88,6.8413,12.0771;1.2817,6.1717,13.4747;-.0883,6.9888,13.3427;-1.8463,6.0313,9.2057;-2.326,6.7265,9.5962;-.169,5.1467,12.4834;.4487,4.5968,12.0574;4.5625,.4378,13.529;4.4102,.2004,12.7038;3.9818,1.035,13.675;2.7767,2.473,14.0279;2.0789,2.0982,14.3381;2.5084,2.8289,13.2956;-2.8569,6.7769,15.236;-2.947,7.4734,14.7539;-2.2322,6.9906,15.7903;