TITLE s92 input file for XPREP SOURCE Mo 0.71073 CHEM C23 H39 N2 BR CELL 9.08900 9.14110 15.98770 77.5726 76.5136 77.9641 CELLSD 0.00020 0.00029 0.00050 0.0011 0.0012 0.0016