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    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


Modified: Wed Apr 6 16:00:00 1994 GMT
Page accessed 6082 times since Sat Apr 17 21:23:59 1999 GMT