* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/82/01/04mbh0607.mol" Structure: 1 InChI=1/2C4H12N.2C4H6O6.2H2O/c2*1-2-3-4-5;2*5-1(3(7)8)2(6)4(9)10;;/h2*2-4H2,1,5H3;2*1-2,5-6H,(H,7,8)(H,9,10);2*1H2/t;;2*1-,2-;;/m..10../s1 AuxInfo=1/1/N:16,20,23,26,29;48,52,55,58,61;2,4,1,6,9,11,7,8,13,14;34,36,33,38,42,44,39,41,46,47;65;68/E:;;2*(1,2)(3,4)(5,6)(7,8,9,10);;/gE:;;2*(1,2);;/it:;;2im;;/CRV:2*5.4;;;;/rA:70nCCHCHCOOOHOHOOHCHHHCHHCHHCHHN4HHHCCHCHCOHOOHOHOOCHHHCHHCHHCHHN4HHHOHHOHH/rB:s1;s2;s2;s4;s4;s1;d1;s2;s9;s4;s11;d6;s6;s14;;s16;s16;s16;s16;s20;s20;s20;s23;s23;s23;s26;s26;s26;s29;s29;s29;;s33;s34;s34;s36;s36;s33;s39;d33;s34;s42;s36;s44;s38;d38;;s48;s48;s48;s48;s52;s52;s52;s55;s55;s55;s58;s58;s58;s61;s61;s61;;s65;s65;;s68;s68;/rC:.6148,8.2546,2.4994;2.1455,8.3985,2.5003;2.3938,9.3514,2.3256;2.7088,7.9609,3.8503;2.3961,8.5888,4.5623;4.2296,7.926,3.8336;-.0308,9.0239,3.285;.1108,7.4205,1.7423;2.7462,7.5636,1.5299;2.466,7.7751,.7658;2.2832,6.653,4.154;1.5253,6.6824,4.5146;4.8563,7.0018,4.2953;4.7726,8.9905,3.2941;5.6096,8.9218,3.3214;4.1264,5.0448,10.0888;3.8857,5.4475,10.9492;4.9743,4.5626,10.179;3.424,4.4203,9.8124;4.2748,6.1365,9.0414;5.0122,6.7379,9.3134;3.4425,6.6725,9.0249;4.557,5.631,7.6325;4.8993,6.3794,7.0832;5.2613,4.9368,7.6733;3.3295,5.0527,6.9713;3.0294,4.2553,7.4759;2.5997,5.7207,6.9921;3.6078,4.6706,5.5638;4.3683,4.1714,5.5299;3.7144,5.4219,5.0613;2.9111,4.1842,5.2392;6.0077,9.6711,6.5773;7.5146,9.4547,6.5059;7.6999,8.4992,6.2784;8.1637,9.785,7.8427;7.9048,9.0797,8.502;9.6887,9.8246,7.7527;5.3987,8.8243,7.3468;4.5692,8.9488,7.3002;5.4723,10.5661,5.9527;8.0742,10.2915,5.5045;7.8914,9.9802,4.7467;7.6743,11.0299,8.3066;8.3153,11.4983,8.5823;10.2323,10.8654,8.1525;10.2764,8.8057,7.2843;5.4326,8.1319,12.3493;5.5464,7.9159,13.2987;6.1743,7.748,11.8365;4.5863,7.758,12.0274;5.4203,9.6372,12.1708;6.2504,10.0144,12.5567;4.655,10.0144,12.6717;5.3162,10.0603,10.7175;6.1261,9.764,10.2333;4.5343,9.6146,10.3048;5.1702,11.5569,10.5713;4.329,11.8497,11.0034;5.923,12.0076,11.0294;5.1546,11.9548,9.1414;4.4507,11.5566,8.7233;5.9298,11.6917,8.745;5.0731,12.8584,9.0791;2.182,8.0643,-1.0342;1.4915,7.6342,-1.2973;2.8476,7.6712,-1.3581;-.0409,6.1131,5.3052;-.7563,6.3637,4.955;-.0296,5.2768,5.2435;