  PM3 T=30000       NOMM                                                            

  Theobromin                                                                     

  MOPAC7 (LINUX)                                                                         

  XX     .000000  0     .000000  0     .000000  0   0   0   0

  XX    1.000000  0    1.000000  0     .000000  0   1   0   0

   C    1.429598  1   90.897862  1    2.000000  0   2   1   0     -.0350

   C    1.314389  1   93.039517  1  -59.449805  1   2   1   3     -.2435

   C    1.295806  1   93.307181  1 -128.502371  1   2   1   3      .0132

   N    1.439035  1   91.311155  1  172.112980  1   2   1   3     -.0754

   C    1.484821  1   89.395113  1  113.803652  1   2   1   3     -.1063

   N    1.481599  1   89.199463  1   58.550108  1   2   1   3     -.1368

   O    2.530084  1   90.387587  1   -1.028166  1   2   1   3      .1573

   N    2.849707  1   92.475055  1  -66.717379  1   2   1   3      .2874

   N    2.700939  1   92.766659  1 -116.600551  1   2   1   3     -.0686

   C    2.537964  1   90.813907  1  173.178382  1   2   1   3      .1565

   O    2.585154  1   88.899511  1  114.953544  1   2   1   3      .1433

   H    2.581899  1   88.697488  1   57.362270  1   2   1   3      .1434

   C    3.193207  1   92.734642  1  -93.813120  1   2   1   3     -.2355

   C    1         1   120        1  0           1   10  4   3

   H    1         1   108        1  -54         1   16  10  4

   H    1         1   108        1  54          1   16  10  4

   H    1         1   108        1  180         1   16  10  4

   H    4.193207  1   92.734642  1  -93.813120  1   2   1   3     -.2355

   H    1         1   108        1  -54         1   12  6   5

   H    1         1   108        1  54          1   12  6   5

   H    1         1   108        1  0           1   12  6   5



