* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/07/14/01/2009src0463p21c.mol"
Structure: 1
InChI=1/C8H5N3O2.C4H3N3O.2C4H8.2H2O/c9-4-5-7(10)13-8(11-5)6-2-1-3-12-6;5-1-3-4(6)8-2-7-3;2*1-3-4-2;;/h1-3H,10H2;2H,6H2;2*3H,1,4H2,2H3;2*1H2
AuxInfo=1/0/N:24,22,26,31,30,21,29,28,37,36,40,39,35;20,17,19,18,34,33,38,32;1,12,10,6;9,4,2,14;8;16/rA:44nCCHCHCHOCCHCHCHOCCCCCCHCHCHCCCCONNONNNONHHHH/rB:;s2;;s4;;s6;;d2;d1s6;s10;s6;s12;s2s4;s14;;;;d18;s19;;d21;s22;s22;s24;d24;s26;s21;;d29;s30;s17s18;s18;t20;s28s29;s29;t31;d17s19;s21s26;d28s30;s33;s33;s36;s36;/rC:-3.3793,1.5697,11.5601;-4.2211,1.4251,12.6052;-4.0202,1.55,13.525;-5.4709,1.0448,12.0394;-6.2777,.8778,12.513;-5.2985,.969,10.72;-5.9773,.7333,10.0973;-4.0144,1.2764,10.3865;-3.3397,1.4314,11.7366;-4.2846,1.1788,10.8054;-4.1797,1.1823,9.8617;-5.4692,.9052,11.5431;-6.3134,.6456,11.1924;-5.1642,1.0946,12.8442;-5.768,.9585,13.5648;-3.8851,1.4946,12.9831;-1.9886,1.9472,11.5038;-.1243,2.3928,10.4746;.0125,2.6061,11.8246;1.1455,3.079,12.5172;5.6006,1.1845,11.5042;4.8202,.9711,12.581;5.0483,1.0967,13.4942;3.5667,.5122,12.0462;2.7937,.2765,12.546;3.687,.4793,10.7222;3.0011,.2091,10.1224;6.9524,1.67,11.4201;8.7635,2.3352,10.4006;8.9249,2.4166,11.7649;10.0778,2.825,12.4782;-1.4051,1.9762,10.2527;.6684,2.5078,9.4151;2.072,3.4741,13.0775;7.5011,1.858,10.1688;9.5031,2.6384,9.3498;11.0243,3.1534,13.0453;-1.2047,2.3086,12.4623;4.9396,.8895,10.3463;7.7431,1.9809,12.3915;.4037,2.1612,8.6231;1.4769,2.7997,9.5213;9.2555,2.3156,8.548;10.343,2.891,9.5031;