42
19acis
O       1.933000    1.097000    1.381000
N       0.183000    2.124000   -0.481000
N      -1.025000    1.533000   -0.274000
N       2.573000   -0.623000    0.027000
C       1.969000    0.580000    0.269000
C       1.328000    1.340000   -0.915000
H       2.082000    2.003000   -1.341000
H       0.993000    0.688000   -1.724000
C       0.275000    3.465000   -0.043000
C      -1.166000    0.260000   -0.362000
H      -0.345000   -0.430000   -0.577000
C      -2.476000   -0.365000   -0.148000
C      -3.620000    0.395000    0.157000
H      -3.522000    1.473000    0.233000
C      -4.843000   -0.235000    0.360000
H      -5.720000    0.360000    0.596000
C      -4.950000   -1.627000    0.262000
H      -5.908000   -2.113000    0.421000
C      -3.820000   -2.389000   -0.040000
H      -3.894000   -3.470000   -0.116000
C      -2.591000   -1.761000   -0.243000
H      -1.711000   -2.356000   -0.477000
C       2.672000   -1.320000   -1.257000
H       3.736000   -1.518000   -1.453000
H       2.320000   -0.684000   -2.068000
C       1.906000   -2.651000   -1.219000
H       2.043000   -3.178000   -2.170000
H       0.833000   -2.440000   -1.118000
C       2.379000   -3.516000   -0.040000
H       1.778000   -4.429000    0.028000
H       3.415000   -3.833000   -0.224000
C       2.318000   -2.728000    1.278000
H       1.274000   -2.505000    1.532000
H       2.733000   -3.319000    2.101000
C       3.084000   -1.403000    1.162000
H       2.980000   -0.792000    2.058000
H       4.154000   -1.598000    0.997000
O      -0.697000    4.075000    0.351000
C       1.662000    4.084000   -0.087000
H       2.359000    3.498000    0.518000
H       2.050000    4.155000   -1.109000
H       1.575000    5.089000    0.323000

42
19atrans
O      -1.098000    0.759000   -1.590000
O      -0.673000    4.042000    0.236000
N       0.251000    1.971000    0.411000
N       1.383000    1.237000    0.248000
N      -2.804000   -0.024000   -0.290000
C      -1.647000    0.679000   -0.498000
C      -1.038000    1.389000    0.730000
H      -1.681000    2.215000    1.040000
H      -0.920000    0.701000    1.575000
C       0.320000    3.338000    0.126000
C       1.668000    3.867000   -0.309000
H       1.567000    4.943000   -0.455000
H       1.983000    3.387000   -1.239000
H       2.436000    3.654000    0.439000
C       1.355000   -0.045000    0.322000
H       0.437000   -0.615000    0.484000
C       2.580000   -0.836000    0.174000
C       3.837000   -0.239000   -0.032000
H       3.900000    0.843000   -0.083000
C       4.974000   -1.027000   -0.171000
H       5.939000   -0.555000   -0.331000
C       4.882000   -2.422000   -0.105000
H       5.774000   -3.033000   -0.213000
C       3.640000   -3.024000    0.101000
H       3.560000   -4.106000    0.152000
C       2.498000   -2.236000    0.239000
H       1.530000   -2.708000    0.396000
C      -3.473000   -0.217000    0.996000
H      -4.528000    0.072000    0.879000
H      -3.050000    0.443000    1.752000
C      -3.392000   -1.689000    1.430000
H      -3.939000   -1.827000    2.370000
H      -2.341000   -1.941000    1.624000
C      -3.953000   -2.606000    0.331000
H      -3.832000   -3.658000    0.613000
H      -5.033000   -2.427000    0.235000
C      -3.275000   -2.327000   -1.020000
H      -2.217000   -2.616000   -0.972000
H      -3.737000   -2.922000   -1.815000
C      -3.356000   -0.836000   -1.379000
H      -2.794000   -0.604000   -2.283000
H      -4.404000   -0.543000   -1.536000

44
20acis
O       0.794000   -0.932000    1.360000
N       2.414000   -0.122000   -0.697000
N       2.319000    1.281000   -0.892000
H       3.287000    1.580000   -0.984000
N      -0.830000   -1.810000    0.021000
C       0.366000   -1.191000    0.236000
C       1.225000   -0.876000   -1.013000
H       1.486000   -1.821000   -1.505000
H       0.664000   -0.273000   -1.728000
C       3.499000   -0.595000    0.014000
C       1.745000    1.977000    0.283000
H       2.188000    2.982000    0.286000
H       2.033000    1.487000    1.219000
C       0.237000    2.117000    0.201000
C      -0.395000    2.379000   -1.022000
H       0.211000    2.420000   -1.923000
C      -1.775000    2.580000   -1.084000
H      -2.249000    2.786000   -2.040000
C      -2.544000    2.530000    0.082000
H      -3.618000    2.692000    0.037000
C      -1.923000    2.264000    1.305000
H      -2.513000    2.214000    2.215000
C      -0.544000    2.048000    1.360000
H      -0.069000    1.810000    2.307000
C      -1.464000   -2.019000   -1.282000
H      -1.728000   -3.084000   -1.366000
H      -0.765000   -1.803000   -2.089000
C      -2.731000   -1.160000   -1.408000
H      -3.213000   -1.361000   -2.372000
H      -2.440000   -0.103000   -1.394000
C      -3.695000   -1.448000   -0.246000
H      -4.565000   -0.783000   -0.303000
H      -4.075000   -2.475000   -0.339000
C      -2.985000   -1.286000    1.106000
H      -2.718000   -0.235000    1.256000
H      -3.647000   -1.582000    1.929000
C      -1.700000   -2.122000    1.162000
H      -1.132000   -1.930000    2.072000
H      -1.943000   -3.193000    1.121000
C       3.565000   -2.090000    0.257000
H       2.784000   -2.385000    0.962000
H       3.436000   -2.662000   -0.667000
H       4.544000   -2.312000    0.682000
O       4.386000    0.173000    0.376000

44
20atrans
O      -1.703000    1.481000   -1.285000
O       0.927000    2.018000    2.083000
N       0.621000    0.984000    0.081000
N       1.056000    0.817000   -1.246000
H       0.281000    1.111000   -1.840000
N      -3.050000    0.378000    0.181000
C      -1.829000    0.798000   -0.266000
C      -0.601000    0.353000    0.543000
H      -0.696000    0.631000    1.595000
H      -0.518000   -0.742000    0.492000
C       1.307000    1.834000    0.931000
C       2.545000    2.497000    0.365000
H       3.301000    1.748000    0.115000
H       2.930000    3.177000    1.125000
H       2.315000    3.039000   -0.555000
C       1.469000   -0.563000   -1.553000
H       1.636000   -0.589000   -2.635000
H       0.685000   -1.306000   -1.333000
C       2.736000   -0.925000   -0.814000
C       3.986000   -0.544000   -1.319000
H       4.038000   -0.026000   -2.273000
C       5.154000   -0.812000   -0.605000
H       6.117000   -0.513000   -1.010000
C       5.086000   -1.461000    0.631000
H       5.994000   -1.667000    1.190000
C       3.845000   -1.844000    1.143000
H       3.784000   -2.345000    2.105000
C       2.680000   -1.577000    0.422000
H       1.715000   -1.873000    0.826000
C      -3.291000   -0.478000    1.345000
H      -3.968000    0.055000    2.029000
H      -2.364000   -0.653000    1.888000
C      -3.935000   -1.805000    0.915000
H      -4.153000   -2.408000    1.805000
H      -3.212000   -2.367000    0.309000
C      -5.212000   -1.552000    0.099000
H      -5.632000   -2.499000   -0.257000
H      -5.969000   -1.095000    0.752000
C      -4.926000   -0.609000   -1.080000
H      -4.260000   -1.103000   -1.798000
H      -5.852000   -0.363000   -1.612000
C      -4.255000    0.684000   -0.598000
H      -3.958000    1.324000   -1.428000
H      -4.946000    1.249000    0.044000

45
22cis
O       1.732000    1.017000    1.458000
N      -0.156000    1.466000   -0.442000
N       3.233000   -0.000000    0.072000
C       2.052000    0.640000    0.335000
C       1.111000    0.919000   -0.864000
H       1.612000    1.594000   -1.564000
H       0.917000   -0.005000   -1.418000
C      -0.339000    2.792000   -0.110000
C      -3.475000   -0.432000   -0.450000
C      -3.635000   -1.752000   -0.888000
H      -2.975000   -2.142000   -1.660000
C      -4.633000   -2.569000   -0.351000
H      -4.746000   -3.590000   -0.707000
C      -5.485000   -2.075000    0.638000
H      -6.263000   -2.707000    1.055000
C      -5.333000   -0.759000    1.085000
H      -5.994000   -0.366000    1.853000
C      -4.336000    0.053000    0.545000
H      -4.217000    1.077000    0.892000
C       3.630000   -0.570000   -1.215000
H       4.634000   -0.193000   -1.460000
H       2.966000   -0.229000   -2.009000
C       3.664000   -2.105000   -1.142000
H       4.011000   -2.511000   -2.100000
H       2.642000   -2.472000   -0.982000
C       4.570000   -2.570000    0.009000
H       4.540000   -3.661000    0.101000
H       5.610000   -2.302000   -0.225000
C       4.163000   -1.904000    1.333000
H       3.170000   -2.258000    1.638000
H       4.863000   -2.172000    2.132000
C       4.111000   -0.377000    1.186000
H       3.729000    0.105000    2.086000
H       5.117000    0.016000    0.980000
C      -1.191000    0.528000    0.004000
H      -0.735000   -0.458000    0.136000
H      -1.556000    0.854000    0.981000
C      -2.371000    0.449000   -0.983000
H      -2.013000    0.080000   -1.952000
H      -2.735000    1.470000   -1.132000
O      -1.405000    3.183000    0.353000
C       0.823000    3.742000   -0.352000
H       1.689000    3.445000    0.248000
H       1.122000    3.766000   -1.406000
H       0.499000    4.738000   -0.054000

45
22trans
O       1.385000    0.551000    1.639000
O       0.784000    3.676000   -0.375000
N      -0.212000    1.633000   -0.258000
N       3.086000   -0.012000    0.228000
C       1.846000    0.501000    0.503000
C       1.017000    1.007000   -0.698000
H       1.583000    1.748000   -1.264000
H       0.783000    0.166000   -1.363000
C      -0.198000    2.999000   -0.085000
C      -1.460000    3.643000    0.471000
H      -1.354000    4.721000    0.353000
H      -1.569000    3.415000    1.536000
H      -2.367000    3.307000   -0.041000
C      -3.313000   -0.592000   -0.520000
C      -3.084000   -1.973000   -0.459000
H      -2.131000   -2.371000   -0.801000
C      -4.062000   -2.841000    0.029000
H      -3.868000   -3.909000    0.065000
C      -5.288000   -2.337000    0.468000
H      -6.052000   -3.011000    0.846000
C      -5.528000   -0.963000    0.415000
H      -6.481000   -0.563000    0.752000
C      -4.547000   -0.099000   -0.074000
H      -4.740000    0.970000   -0.115000
C       3.675000   -0.168000   -1.101000
H       4.629000    0.380000   -1.125000
H       3.035000    0.280000   -1.859000
C       3.930000   -1.652000   -1.410000
H       4.419000   -1.743000   -2.387000
H       2.962000   -2.167000   -1.479000
C       4.784000   -2.298000   -0.309000
H       4.910000   -3.369000   -0.502000
H       5.789000   -1.853000   -0.328000
C       4.156000   -2.067000    1.074000
H       3.202000   -2.605000    1.144000
H       4.807000   -2.456000    1.866000
C       3.894000   -0.574000    1.314000
H       3.359000   -0.398000    2.247000
H       4.849000   -0.029000    1.354000
C      -1.293000    0.751000    0.171000
H      -0.848000   -0.138000    0.625000
H      -1.873000    1.225000    0.964000
C      -2.229000    0.349000   -0.989000
H      -1.633000   -0.121000   -1.781000
H      -2.667000    1.256000   -1.422000

