sample.data 8.2506 16.7744 5.9765 90.000 95.597 90.000 0.0 1. 0. 0. 0.0 0. 1. 0. 0.0 0. 0. 1. 1 0.0 -1. 0. 0. 0.500000000 0. 1. 0. 0.0 0. 0.-1. S1 0.983159 0.091433 0.936471 0.010160 0.002800 0.023869 0.000123-0.000744 0.000240 O1 0.992845 0.086854 0.695805 0.017459 0.005113 0.020132-0.001320-0.003210 0.001112 O2 0.849673 0.135392 1.020013 0.009784 0.003329 0.041171 0.001302 0.000354-0.000085 C11 0.975592-0.007388 1.038074 0.011013 0.002185 0.024172-0.000465-0.001586-0.001021 C12 1.036105-0.068969 0.913909 0.012748 0.003616 0.035428 0.000216 0.003797-0.002808 C13 1.016084-0.147320 0.986885 0.015292 0.003378 0.057006 0.001335-0.002146-0.004612 C14 0.940184-0.162772 1.179153 0.016043 0.003164 0.047472-0.000795-0.004280 0.001481 C15 0.880809-0.100545 1.302370 0.021549 0.003758 0.033641-0.002361-0.000144 0.001302 C16 0.899817-0.022470 1.229437 0.017508 0.002894 0.026182-0.000836 0.001763-0.001704 C21 1.168566 0.134437 1.058810 0.009205 0.002252 0.020922-0.000230 0.000260 0.000552 C22 1.172617 0.172986 1.261927 0.010161 0.002936 0.021255-0.000411 0.004279 0.000000 C23 1.312716 0.214455 1.340353 0.011937 0.002841 0.022524-0.000886 0.004540-0.001205 C24 1.445744 0.217011 1.214863 0.008993 0.002374 0.020190 0.000086 0.001868 0.000318 C25 1.440118 0.174307 1.016004 0.010349 0.004204 0.023370-0.000579 0.005920-0.001919 C26 1.300449 0.133869 0.933992 0.011091 0.003563 0.023005 0.000010 0.003233-0.002667 C30 1.601225 0.264906 1.292747 0.009514 0.002897 0.024456-0.000538 0.000792-0.000165 C31 1.560741 0.348366 1.365167 0.009207 0.002617 0.027574-0.000795 0.000998 0.001281 C32 1.472643 0.398331 1.212119 0.016045 0.003101 0.042183-0.000825-0.005708 0.002383 C33 1.438267 0.477172 1.267634 0.016421 0.003200 0.078102-0.000207-0.003807 0.005308 C34 1.491407 0.506380 1.478553 0.019123 0.002824 0.082018-0.001665 0.011721-0.002632 C35 1.582539 0.457154 1.635590 0.026672 0.004069 0.055318-0.002353 0.006340-0.005582 C36 1.615178 0.377776 1.578159 0.018029 0.003738 0.033688 0.000265-0.000944-0.001803 C37 1.708053 0.217633 1.467890 0.013018 0.003639 0.036464 0.001048-0.003177 0.000211 H12 1.093463-0.051076 0.789369 0.1 7 H13 1.084815-0.199622 0.923239 0.1 7 H14 0.918297-0.229640 1.240756 0.1 7 H15 0.828620-0.115919 1.471526 0.1 7 H16 0.862556 0.021751 1.312519 0.1 7 H22 1.081866 0.173389 1.359096 0.1 7 H23 1.299816 0.250845 1.465229 0.1 7 H25 1.526138 0.177506 0.934003 0.1 7 H26 1.300375 0.103153 0.801814 0.1 7 H30 1.669557 0.277707 1.123298 0.1 7 H32 1.404201 0.366411 1.067765 0.1 7 H33 1.341499 0.508617 1.109886 0.1 7 H34 1.462447 0.573775 1.557638 0.1 7 H35 1.656852 0.488706 1.814213 0.1 7 H36 1.701924 0.336839 1.712370 0.1 7 H371 1.813737 0.255439 1.519725 0.1 7 H372 1.735318 0.157616 1.423817 0.1 7 H373 1.676029 0.206873 1.614046 0.1 7 ORG2 0.5 0.5 0.5 0.01 7 ORGN 1 0.01 7 0 201 0 301 600. 600. 0. 60. 1. 303 1.0 0 401 155501 -4155501 0 501 1055501 1055501 1355501 1155501 1555501 0 502 1. 0. 2. 0. 3. 0. 502 1. 60. 502 2. 30. 0 604 2 511 2 1 23 1 23 1 1.10 1.90 0.04 0.0 0.0 0.0 0 24 41 1 23 1 0.70 1.30 0.02 0.0 0.0 0.0 1 711 0 0 0 12.0 0.0 0.0 0 0 0 1 23 1 712 0 0 0 24 41 2 812 2 1 23 1 23 1 1.10 1.90 0.04 0.0 0.0 0.0 0 24 41 1 23 1 0.70 1.30 0.02 0.0 0.0 0.0 0 -1