* Input_File: "/opt/eprints3/archives/ecrystals/documents/disk0/00/00/12/70/01/2007src1297y.mol"
Structure: 1
InChI=1/C13H9FN4O2.H2O/c14-8-5-7(1-2-9(8)15)20-10-3-4-16-13-12(10)18-11(19)6-17-13;/h1-6H,15H2,(H,18,19);1H2
AuxInfo=1/1/N:18,16,2,4,12,9,11,14,15,1,8,7,6,29,24,20,21,22,28,27;30/rA:32nCCHCHCCCCHCCHCCCHCHNNNHNHHOOFOHH/rB:s1;s2;d2;s4;;d1s6;;s8;s9;;d11;s12;s12;d14;s15;s16;s11d16;s18;s4d6;s6d9;s7s8;s22;s15;s24;s24;s1s11;d8;s14;;s30;s30;/rC:4.2849,13.6977,3.5536;4.5839,13.9513,4.8818;4.5674,14.8376,5.2234;4.9087,12.8779,5.7031;5.1216,13.0694,6.609;4.6323,11.3581,4.0232;4.3018,12.3627,3.1231;3.9846,10.7357,1.394;4.3559,9.7508,2.4187;4.379,8.8374,2.1586;4.0822,15.984,2.9196;2.9477,16.7644,2.9189;2.0863,16.3857,2.7884;3.1147,18.1156,3.115;4.3377,18.7301,3.3076;5.4601,17.8907,3.2964;6.3232,18.2649,3.4293;5.335,16.5253,3.0953;6.1052,15.9694,3.079;4.9454,11.6016,5.3213;4.6536,10.0268,3.6452;3.9885,12.0262,1.8166;3.7869,12.665,1.2458;4.4551,20.1069,3.4071;3.6815,20.4961,3.6131;5.2015,20.3704,3.8165;3.9354,14.604,2.6128;3.6958,10.4137,.2337;2.0017,18.9144,3.1165;4.8814,9.2167,6.9599;5.0137,9.8757,6.4349;4.0477,9.2276,7.1334;