* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/05/81/01/04mbh0606.mol"
Structure: 1
InChI=1/C4H12N.2C4H6O6.H2O/c1-2-3-4-5;2*5-1(3(7)8)2(6)4(9)10;/h2-4H2,1,5H3;2*1-2,5-6H,(H,7,8)(H,9,10);1H2/t;2*1-,2-;/m.00./s1
AuxInfo=1/1/N:17,21,24,27,30;2,4,1,6,10,12,7,9,14,16;35,37,34,39,42,44,40,41,46,47;49/E:;2*(1,2)(3,4)(5,6)(7,8,9,10);/gE:;2*(1,2);/it:;2im;/CRV:5.4;;;/rA:51nCCHCHCOHOOHOHOHOCHHHCHHCHHCHHN4HHHCCHCHCOOOHOHOOHOHH/rB:s1;s2;s2;s4;s4;s1;s7;d1;s2;s10;s4;s12;s6;s14;d6;;s17;s17;s17;s17;s21;s21;s21;s24;s24;s24;s27;s27;s27;s30;s30;s30;;s34;s35;s35;s37;s37;d34;s34;s35;s42;s37;s44;d39;s39;s47;;s49;s49;/rC:3.5481,5.9863,11.4407;2.6119,5.5995,10.3121;2.1111,4.7797,10.5904;3.4215,5.2622,9.0643;4.0202,4.4872,9.2656;2.4982,4.8867,7.9283;4.2444,4.9577,11.8076;4.793,5.1886,12.4006;3.5935,7.1105,11.8921;1.6677,6.6188,10.0283;1.9755,7.3619,10.2705;4.2116,6.3479,8.6132;4.9161,6.3899,9.068;1.6436,3.9583,8.2862;1.2352,3.6775,7.6078;2.5659,5.3759,6.8167;1.8529,-3.0054,17.3275;1.3609,-2.3425,17.8538;2.4439,-3.5192,17.9178;1.2185,-3.6127,16.8923;2.6813,-2.2997,16.2719;3.2467,-1.6142,16.7079;3.2812,-2.9556,15.8366;1.8228,-1.6358,15.2149;1.233,-2.3135,14.7998;1.248,-.9518,15.6428;2.6601,-.9867,14.1512;3.2657,-.3246,14.5702;3.2193,-1.6743,13.7103;1.8231,-.3034,13.1245;2.3533,-.0166,12.442;1.4022,.4102,13.5014;1.2027,-.8855,12.8014;4.9258,2.5602,5.3947;4.0268,2.886,4.2113;3.5615,2.0529,3.9121;4.871,3.4352,3.0599;5.4926,2.7217,2.736;3.957,3.8573,1.9278;5.6043,1.5023,5.2794;4.9337,3.3664,6.348;3.0608,3.8617,4.5574;3.1595,4.0805,5.3629;5.6218,4.5689,3.4477;6.3766,4.3246,3.7221;3.9075,4.9858,1.4956;3.2355,2.8486,1.5007;2.8018,3.0829,.8204;.344,.206,18.0898;-.3841,.5763,17.9648;.9079,.5761,17.5527;