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Text File  |  1996-05-20  |  6.9 KB  |  114 lines
  1.  PHENYL HYDROXYL NORBORNANONE AFTER LS NO. 3 C.K. Johnson (unpublished)
  2.   10.331   10.646   10.099      0.0  -.283810      0.0
  3.              .0  1  0  0             .0  0  1  0             .0  0  0  1
  4.              .0 -1  0  0             .0  0 -1  0             .0  0  0 -1
  5.              .5 -1  0  0             .5  0  1  0             .5  0  0 -1
  6. 1            .5  1  0  0             .5  0 -1  0             .5  0  0  1
  7.   C1      0.661000 1.000000 0.224802 0.001638 0.901515 0.0
  8.  0.011930 0.006750 0.011647 0.000642 0.003989 0.000860           0  1  0
  9.   C2      0.661000 1.000000 0.335043 0.050840 0.844329 0.0
  10.  0.010432 0.007831 0.012112 0.001274 0.003947-0.000264           0  1  0
  11.   C3      0.661000 1.000000 0.327553 0.192798 0.850375 0.0
  12.  0.009129 0.007883 0.013469-0.000262 0.003784 0.000058           0  1  0
  13.   C4      0.661000 1.000000 0.206609 0.213473 0.908171 0.0
  14.  0.008568 0.006819 0.009641-0.000310 0.002118-0.001032           0  1  0
  15.   C5      0.661000 1.000000 0.074610 0.177193 0.796977 0.0
  16.  0.008590 0.006732 0.008260-0.000670 0.002360 0.000103           0  1  0
  17.   C6      0.661000 1.000000 0.091094 0.031659 0.790120 0.0
  18.  0.011368 0.006963 0.012116-0.001403 0.003143-0.001297           0  1  0
  19.   C7      0.661000 1.000000 0.223679 0.102901 1.010406 0.0
  20.  0.011840 0.009377 0.008981 0.001423 0.002835 0.000648           0  1  0
  21.   C8      0.661000 1.000000-0.053735 0.216149 0.834431 0.0
  22.  0.008328 0.007955 0.008995-0.000100 0.002374 0.001216           0  1  0
  23.   C9      0.661000 1.000000-0.175896 0.157400 0.769638 0.0
  24.  0.008481 0.012396 0.011267-0.001406 0.001677 0.001394           0  1  0
  25.   C10     0.661000 1.000000-0.296122 0.195813 0.795042 0.0
  26.  0.008526 0.016481 0.014906-0.000226 0.002743 0.004954           0  1  0
  27.   C11     0.661000 1.000000-0.295600 0.294171 0.886394 0.0
  28.  0.011357 0.014259 0.016607 0.003003 0.006602 0.005712           0  1  0
  29.   C12     0.661000 1.000000-0.175266 0.352517 0.950755 0.0
  30.  0.012936 0.012232 0.018491 0.002923 0.008046 0.001071           0  1  0
  31.   C13     0.661000 1.000000-0.055392 0.314579 0.925104 0.0
  32.  0.010921 0.009871 0.014343 0.000394 0.005261-0.001410           0  1  0
  33.   O1      0.577000 1.000000 0.414647-0.009305 0.801699 0.0
  34.  0.014915 0.010743 0.020270 0.002523 0.008903-0.001350           0  1  0
  35.   O2      0.577000 1.000000 0.068052 0.227607 0.664516 0.0
  36.  0.010744 0.010771 0.008919-0.000196 0.003244 0.001269           0  1  0
  37.   H1     -0.375000 1.000000 0.236869-0.096021 0.933996 0.0
  38.  0.020624 0.008781 0.019162 0.002373 0.007156 0.003208           0  1  0
  39.   H3A    -0.375000 1.000000 0.318029 0.234292 0.749440 0.0
  40.  0.015989 0.012191 0.019604 0.000563 0.008507 0.003596           0  1  0
  41.   H3B    -0.375000 1.000000 0.419746 0.227078 0.923493 0.0
  42.  0.011065 0.013144 0.022925-0.001035 0.003225-0.001808           0  1  0
  43.   H4     -0.375000 1.000000 0.205933 0.307044 0.952030 0.0
  44.  0.012786 0.009537 0.016431-0.000243 0.003014-0.003491           0  1  0
  45.   H6A    -0.375000 1.000000 0.092339 0.004576 0.685888 0.0
  46.  0.019268 0.012340 0.014229-0.000125 0.002520-0.004920           0  1  0
  47.   H6B    -0.375000 1.000000 0.009600-0.018900 0.814691 0.0
  48.  0.014224 0.009647 0.026857-0.003061 0.006299 0.000168           0  1  0
  49.   H7A    -0.375000 1.000000 0.316741 0.107454 1.094270 0.0
  50.  0.016598 0.016936 0.012393 0.003607 0.001040 0.000321           0  1  0
  51.   H7B    -0.375000 1.000000 0.138340 0.092052 1.052878 0.0
  52.  0.017074 0.014780 0.014417 0.001660 0.007380 0.002011           0  1  0
  53.   H9     -0.375000 1.000000-0.177376 0.080634 0.699229 0.0
  54.  0.014017 0.019179 0.019187-0.004154 0.001724-0.005322           0  1  0
  55.   H10    -0.375000 1.000000-0.389010 0.146805 0.746257 0.0
  56.  0.010867 0.027857 0.025083-0.003438 0.003403 0.001062           0  1  0
  57.   H11    -0.375000 1.000000-0.387954 0.322178 0.907661 0.0
  58.  0.015401 0.023080 0.028789 0.005406 0.011698 0.006558           0  1  0
  59.   H12    -0.375000 1.000000-0.172867 0.427707 1.023741 0.0
  60.  0.021232 0.019665 0.030399 0.002995 0.013356-0.006345           0  1  0
  61.   H13    -0.375000 1.000000 0.036386 0.362903 0.977271 0.0
  62.  0.015325 0.017015 0.026705-0.002320 0.007502-0.010296           0  1  0
  63.   HO2    -0.375000 1.000000 0.071033 0.317748 0.672629 0.0
  64.  0.013588 0.011864 0.013832-0.001003 0.004119 0.003274           0  1  0
  65.                                  0.0      0.0      0.0
  66.       .02                                                     7
  67.                                  0.5      0.5      0.5
  68. 1
  69.       201
  70.       301      7.2      5.4       12      1.0
  71.       401   155501 -2955501
  72.       501   555501   655501   255501   255501   355501                 0
  73.       502        2       28        1      2.7
  74.       604                                1.00
  75.       601      4.0      1.5
  76.   2  1001
  77.            1 29  1 29  3   .80   1.6   .05
  78.       715        4        0        1        0
  79.   2   812
  80.            1 29  1 29  3   .80   1.6   .05
  81.   3   902   655501                        0.3      .10     -0.3
  82. PHENYL-HYDROXYL-NORBORNANONE
  83.       901   155501                                 .10     -.05     -.22
  84.       901   255501                                 .10     +.10     -.22
  85.       901   355501                                 .10     +.17     -.22
  86.       901   455501                                 .10     +.05    -.212
  87.       901   555501                                 .10     -.20     -.12
  88.       901   655501                                 .10     -.17     -.22
  89.       901   755501                                 .10     -.25     -.03
  90.       901   855501                                 .10    -.063     -.22
  91.       901   955501                                 .10     -.27     -.07
  92.       901  1055501                                 .10     +.05     -.30
  93.       901  1155501                                 .10     -.25     -.17
  94.       901  1255501                                 .10     +.27     +.07
  95.       901  1355501                                 .10     -.12     +.27
  96.       901  1455501                                 .10     +.02     -.30
  97.       901  1555501                                 .10     +.22    -.185
  98.       901  1655501                                 .10     0.00     +.27
  99.       901  1755501                                 .10     +.10     -.27
  100.       901  1855501                                 .10     +.35     +.05
  101.       901  1955501                                 .10     0.00     +.27
  102.       901  2055501                                 .10     +.05    -.265
  103.       901  2155501                                 .10     -.40     +.10
  104.       901  2255501                                 .10     +.35     0.00
  105.       901  2355501                                 .10     -.40     0.00
  106.       901  2455501                                 .10     -.33     -.07
  107.       901  2555501                                 .10     0.00     -.33
  108.       901  2655501                                 .10     -.05     -.30
  109.       901  2755501                                 .10     +.30     +.12
  110.       901  2855501                                 .10    +.012     +.32
  111.       901  2955501                                 .10    -.475     0.00
  112.       202
  113.        -1
  114.