75
2a	varG = 0
Os      1.512000   -0.600000    0.113000
Cl      2.085000   -0.992000   -2.278000
S      -0.417000   -2.116000   -0.141000
P       0.288000    1.300000   -0.587000
N      -2.137000   -0.511000   -1.534000
H      -3.062000   -0.114000   -1.649000
N      -2.992000   -1.713000    0.244000
H      -2.778000   -2.365000    0.988000
C       2.079000    0.306000    2.116000
C       3.119000    0.546000    1.160000
H       3.413000    1.563000    0.938000
C       3.692000   -0.518000    0.438000
H       4.417000   -0.302000   -0.336000
C       3.310000   -1.888000    0.679000
C       2.279000   -2.115000    1.606000
H       1.891000   -3.115000    1.747000
C       1.633000   -1.029000    2.287000
H       0.809000   -1.236000    2.956000
C       1.539000    1.438000    2.938000
H       1.412000    2.342000    2.342000
H       0.593000    1.184000    3.412000
H       2.267000    1.660000    3.726000
C       3.984000   -2.995000   -0.104000
H       4.260000   -2.560000   -1.068000
C       5.272000   -3.417000    0.626000
H       5.812000   -4.161000    0.035000
H       5.937000   -2.564000    0.789000
H       5.039000   -3.858000    1.600000
C       3.071000   -4.193000   -0.378000
H       2.144000   -3.874000   -0.861000
H       3.577000   -4.897000   -1.044000
H       2.820000   -4.733000    0.540000
C      -1.145000    1.791000    0.464000
C      -1.475000    1.050000    1.603000
H      -0.897000    0.172000    1.853000
C      -2.547000    1.429000    2.409000
H      -2.791000    0.842000    3.287000
C      -3.304000    2.551000    2.084000
H      -4.138000    2.847000    2.711000
C      -2.997000    3.285000    0.937000
H      -3.587000    4.155000    0.672000
C      -1.927000    2.907000    0.130000
H      -1.695000    3.495000   -0.751000
C       1.356000    2.794000   -0.712000
C       1.205000    3.922000    0.099000
H       0.394000    3.984000    0.813000
C       2.108000    4.982000    0.001000
H       1.982000    5.851000    0.636000
C       3.163000    4.925000   -0.907000
H       3.862000    5.750000   -0.982000
C       3.320000    3.799000   -1.717000
H       4.142000    3.745000   -2.422000
C       2.428000    2.736000   -1.617000
H       2.575000    1.851000   -2.226000
C      -0.454000    1.182000   -2.282000
H       0.354000    1.300000   -3.005000
H      -1.140000    2.024000   -2.406000
C      -1.152000   -0.152000   -2.552000
H      -0.420000   -0.952000   -2.619000
H      -1.683000   -0.094000   -3.504000
C      -1.951000   -1.359000   -0.530000
C      -4.371000   -1.383000    0.048000
C      -4.790000   -0.054000    0.001000
H      -4.074000    0.748000    0.124000
C      -6.143000    0.236000   -0.171000
H      -6.458000    1.273000   -0.207000
C      -7.095000   -0.781000   -0.276000
C      -6.654000   -2.110000   -0.204000
H      -7.376000   -2.917000   -0.278000
C      -5.307000   -2.415000   -0.051000
H      -4.974000   -3.446000   -0.009000
C      -8.559000   -0.472000   -0.462000
H      -8.749000    0.603000   -0.428000
H      -8.916000   -0.849000   -1.426000
H      -9.163000   -0.951000    0.314000
75
2a-rot	varG = 0.6 kcal/mol
Os     -1.512000   -0.876000    0.337000
Cl     -2.259000   -0.387000    2.649000
S       0.549000   -1.871000    1.276000
P      -0.654000    1.340000    0.347000
N       1.970000    0.380000    1.840000
H       2.814000    0.935000    1.755000
N       3.013000   -1.234000    0.555000
H       2.918000   -2.154000    0.143000
C      -3.584000   -0.736000   -0.517000
C      -3.444000   -1.975000    0.184000
H      -4.095000   -2.172000    1.026000
C      -2.421000   -2.896000   -0.120000
H      -2.321000   -3.801000    0.465000
C      -1.471000   -2.613000   -1.158000
C      -1.587000   -1.391000   -1.860000
H      -0.884000   -1.135000   -2.638000
C      -2.615000   -0.461000   -1.519000
H      -2.645000    0.495000   -2.028000
C      -4.695000    0.218000   -0.192000
H      -4.838000    0.289000    0.887000
H      -4.484000    1.212000   -0.584000
H      -5.629000   -0.139000   -0.639000
C      -0.430000   -3.663000   -1.491000
H      -0.118000   -4.106000   -0.541000
C      -1.112000   -4.763000   -2.329000
H      -0.403000   -5.571000   -2.528000
H      -1.975000   -5.188000   -1.811000
H      -1.452000   -4.363000   -3.289000
C       0.817000   -3.131000   -2.199000
H       1.300000   -2.346000   -1.617000
H       1.536000   -3.944000   -2.330000
H       0.583000   -2.737000   -3.192000
C       0.683000    1.714000   -0.866000
C       1.195000    0.707000   -1.686000
H       0.823000   -0.300000   -1.578000
C       2.184000    0.990000   -2.626000
H       2.573000    0.194000   -3.251000
C       2.677000    2.286000   -2.750000
H       3.447000    2.508000   -3.479000
C       2.183000    3.297000   -1.923000
H       2.566000    4.308000   -2.013000
C       1.191000    3.016000   -0.988000
H       0.803000    3.817000   -0.368000
C      -1.960000    2.578000   -0.037000
C      -2.119000    3.074000   -1.337000
H      -1.422000    2.797000   -2.118000
C      -3.174000    3.934000   -1.638000
H      -3.286000    4.312000   -2.648000
C      -4.077000    4.311000   -0.644000
H      -4.895000    4.983000   -0.879000
C      -3.926000    3.816000    0.650000
H      -4.629000    4.096000    1.426000
C      -2.880000    2.948000    0.953000
H      -2.805000    2.543000    1.954000
C       0.040000    1.954000    1.955000
H      -0.793000    2.210000    2.609000
H       0.593000    2.872000    1.743000
C       0.913000    0.934000    2.683000
H       0.304000    0.113000    3.053000
H       1.398000    1.415000    3.534000
C       1.934000   -0.795000    1.226000
C       4.303000   -0.623000    0.471000
C       4.453000    0.699000    0.048000
H       3.589000    1.285000   -0.237000
C       5.728000    1.250000   -0.054000
H       5.832000    2.276000   -0.389000
C       6.870000    0.499000    0.240000
C       6.698000   -0.833000    0.643000
H       7.568000   -1.439000    0.869000
C       5.431000   -1.391000    0.766000
H       5.310000   -2.420000    1.087000
C       8.248000    1.103000    0.145000
H       8.969000    0.385000   -0.255000
H       8.252000    1.988000   -0.495000
H       8.605000    1.406000    1.135000
75
2a-rot-ts	varG = 4.3 kcal/mol
Os     -1.566000   -0.641000    0.094000
Cl     -2.087000   -0.632000    2.522000
S       0.451000   -1.990000    0.590000
P      -0.384000    1.395000    0.455000
N       2.152000   -0.132000    1.633000
H       3.065000    0.307000    1.660000
N       2.986000   -1.561000    0.017000
H       2.767000   -2.329000   -0.604000
C      -2.901000    0.270000   -1.524000
C      -3.690000   -0.260000   -0.473000
H      -4.389000    0.377000    0.050000
C      -3.561000   -1.633000   -0.102000
H      -4.142000   -2.000000    0.734000
C      -2.645000   -2.504000   -0.730000
C      -1.768000   -1.915000   -1.703000
H      -0.972000   -2.504000   -2.137000
C      -1.912000   -0.571000   -2.120000
H      -1.262000   -0.171000   -2.886000
C      -3.118000    1.661000   -2.035000
H      -3.578000    2.303000   -1.286000
H      -2.188000    2.115000   -2.375000
H      -3.795000    1.596000   -2.894000
C      -2.626000   -3.976000   -0.344000
H      -2.602000   -4.015000    0.750000
C      -3.939000   -4.630000   -0.817000
H      -3.965000   -5.680000   -0.513000
H      -4.814000   -4.133000   -0.391000
H      -4.020000   -4.589000   -1.908000
C      -1.424000   -4.754000   -0.886000
H      -0.474000   -4.324000   -0.566000
H      -1.466000   -5.784000   -0.523000
H      -1.436000   -4.790000   -1.980000
C       0.997000    1.754000   -0.714000
C       1.281000    0.870000   -1.759000
H       0.713000   -0.045000   -1.852000
C       2.306000    1.146000   -2.664000
H       2.515000    0.447000   -3.466000
C       3.062000    2.307000   -2.532000
H       3.858000    2.523000   -3.235000
C       2.803000    3.185000   -1.478000
H       3.394000    4.086000   -1.361000
C       1.782000    2.910000   -0.571000
H       1.591000    3.611000    0.232000
C      -1.472000    2.882000    0.426000
C      -1.307000    3.954000   -0.456000
H      -0.492000    3.964000   -1.167000
C      -2.211000    5.016000   -0.445000
H      -2.076000    5.839000   -1.138000
C      -3.285000    5.017000    0.442000
H      -3.987000    5.843000    0.446000
C      -3.455000    3.948000    1.323000
H      -4.291000    3.938000    2.014000
C      -2.559000    2.884000    1.313000
H      -2.713000    2.045000    1.982000
C       0.394000    1.571000    2.131000
H      -0.414000    1.760000    2.838000
H       1.029000    2.459000    2.107000
C       1.171000    0.344000    2.605000
H       0.487000   -0.471000    2.828000
H       1.716000    0.592000    3.517000
C       1.964000   -1.125000    0.774000
C       4.355000   -1.153000    0.091000
C       4.712000    0.183000   -0.093000
H       3.952000    0.924000   -0.306000
C       6.055000    0.551000   -0.040000
H       6.322000    1.592000   -0.186000
C       7.059000   -0.399000    0.173000
C       6.679000   -1.739000    0.331000
H       7.441000   -2.495000    0.487000
C       5.342000   -2.118000    0.298000
H       5.058000   -3.156000    0.432000
C       8.510000    0.003000    0.249000
H       9.152000   -0.738000   -0.234000
H       8.681000    0.971000   -0.227000
H       8.833000    0.083000    1.292000
75
2b	varG = 1.7 kcal/mol
Os      0.725000    0.930000   -0.025000
Cl      1.827000    1.685000    2.075000
S      -1.415000    0.837000    1.190000
P       1.368000   -1.271000    0.550000
N      -1.045000   -1.496000    2.544000
H      -1.362000   -2.438000    2.743000
N      -3.126000   -1.177000    1.680000
H      -3.339000   -2.053000    2.145000
C       0.826000    0.550000   -2.259000
C       2.077000    1.075000   -1.798000
H       2.982000    0.500000   -1.946000
C       2.128000    2.277000   -1.067000
H       3.073000    2.609000   -0.657000
C       0.942000    3.062000   -0.820000
C      -0.282000    2.536000   -1.265000
H      -1.207000    3.038000   -1.018000
C      -0.352000    1.269000   -1.935000
H      -1.317000    0.867000   -2.214000
C       0.792000   -0.688000   -3.105000
H       1.479000   -1.447000   -2.732000
H      -0.210000   -1.110000   -3.164000
H       1.110000   -0.418000   -4.117000
C       1.062000    4.364000   -0.057000
H       1.900000    4.233000    0.633000
C       1.414000    5.493000   -1.041000
H       1.580000    6.427000   -0.497000
H       2.322000    5.264000   -1.606000
H       0.600000    5.654000   -1.755000
C      -0.178000    4.702000    0.774000
H      -0.443000    3.873000    1.434000
H       0.024000    5.580000    1.393000
H      -1.040000    4.938000    0.143000
C       0.304000   -2.640000   -0.073000
C      -0.870000   -2.362000   -0.777000
H      -1.147000   -1.334000   -0.969000
C      -1.689000   -3.398000   -1.221000
H      -2.593000   -3.167000   -1.771000
C      -1.349000   -4.723000   -0.956000
H      -1.985000   -5.529000   -1.303000
C      -0.184000   -5.009000   -0.243000
H       0.087000   -6.038000   -0.032000
C       0.638000   -3.976000    0.197000
H       1.546000   -4.214000    0.739000
C       3.074000   -1.652000   -0.024000
C       3.359000   -2.583000   -1.027000
H       2.569000   -3.178000   -1.467000
C       4.670000   -2.751000   -1.477000
H       4.878000   -3.475000   -2.256000
C       5.703000   -1.994000   -0.929000
H       6.720000   -2.127000   -1.279000
C       5.423000   -1.061000    0.071000
H       6.221000   -0.465000    0.499000
C       4.117000   -0.884000    0.517000
H       3.904000   -0.136000    1.272000
C       1.453000   -1.619000    2.367000
H       2.342000   -1.125000    2.760000
H       1.582000   -2.695000    2.496000
C       0.233000   -1.102000    3.132000
H       0.260000   -0.018000    3.186000
H       0.256000   -1.495000    4.151000
C      -1.872000   -0.711000    1.848000
C      -4.153000   -0.690000    0.812000
C      -4.692000   -1.565000   -0.130000
H      -4.304000   -2.573000   -0.206000
C      -5.719000   -1.137000   -0.968000
H      -6.130000   -1.827000   -1.697000
C      -6.224000    0.165000   -0.886000
C      -5.683000    1.021000    0.081000
H      -6.073000    2.029000    0.180000
C      -4.666000    0.602000    0.934000
H      -4.282000    1.269000    1.694000
C      -7.311000    0.644000   -1.814000
H      -7.792000   -0.188000   -2.332000
H      -8.079000    1.201000   -1.269000
H      -6.902000    1.319000   -2.574000
75
2ab-ts	varG = 12.5 kcal/mol
Os     -0.776000    0.949000    0.142000
Cl     -0.927000    1.756000   -2.196000
S       1.610000    0.415000   -0.083000
P      -1.404000   -1.196000   -0.625000
N       1.549000   -1.690000   -1.817000
H       1.976000   -2.582000   -2.047000
N       3.220000   -1.760000   -0.261000
H       2.967000   -2.220000    0.609000
C      -1.700000    0.673000    2.204000
C      -2.646000    1.278000    1.313000
H      -3.593000    0.786000    1.129000
C      -2.325000    2.454000    0.608000
H      -3.028000    2.846000   -0.115000
C      -1.065000    3.131000    0.798000
C      -0.132000    2.523000    1.652000
H       0.862000    2.937000    1.754000
C      -0.428000    1.284000    2.315000
H       0.334000    0.818000    2.927000
C      -2.083000   -0.529000    3.013000
H      -2.641000   -1.252000    2.418000
H      -1.213000   -1.019000    3.447000
H      -2.732000   -0.197000    3.830000
C      -0.791000    4.409000    0.035000
H      -1.326000    4.315000   -0.914000
C      -1.391000    5.594000    0.813000
H      -1.272000    6.517000    0.239000
H      -2.458000    5.448000    1.005000
H      -0.886000    5.723000    1.775000
C       0.689000    4.630000   -0.282000
H       1.114000    3.760000   -0.789000
H       0.798000    5.495000   -0.941000
H       1.274000    4.830000    0.620000
C      -0.717000   -2.636000    0.297000
C       0.122000   -2.444000    1.397000
H       0.334000   -1.442000    1.738000
C       0.701000   -3.533000    2.047000
H       1.353000   -3.366000    2.897000
C       0.441000   -4.828000    1.605000
H       0.892000   -5.676000    2.108000
C      -0.405000   -5.031000    0.514000
H      -0.617000   -6.037000    0.169000
C      -0.979000   -3.944000   -0.139000
H      -1.637000   -4.122000   -0.981000
C      -3.226000   -1.422000   -0.644000
C      -3.892000   -2.341000    0.172000
H      -3.334000   -3.010000    0.815000
C      -5.286000   -2.398000    0.168000
H      -5.794000   -3.113000    0.806000
C      -6.022000   -1.545000   -0.651000
H      -7.105000   -1.593000   -0.653000
C      -5.361000   -0.623000   -1.466000
H      -5.928000    0.046000   -2.102000
C      -3.971000   -0.556000   -1.459000
H      -3.465000    0.182000   -2.072000
C      -0.914000   -1.573000   -2.371000
H      -1.579000   -1.006000   -3.024000
H      -1.088000   -2.634000   -2.554000
C       0.521000   -1.173000   -2.718000
H       0.612000   -0.089000   -2.731000
H       0.765000   -1.555000   -3.710000
C       2.099000   -1.069000   -0.796000
C       4.470000   -1.091000   -0.179000
C       5.280000   -1.258000    0.947000
H       4.928000   -1.861000    1.777000
C       6.535000   -0.653000    1.002000
H       7.150000   -0.797000    1.884000
C       7.006000    0.144000   -0.045000
C       6.177000    0.307000   -1.163000
H       6.515000    0.919000   -1.993000
C       4.932000   -0.305000   -1.241000
H       4.318000   -0.172000   -2.125000
C       8.364000    0.801000    0.009000
H       8.296000    1.870000   -0.210000
H       8.823000    0.686000    0.994000
H       9.043000    0.363000   -0.730000
75
2B	varG = 1.8 kcal/mol
Os      1.506000   -0.676000    0.150000
Cl      1.285000   -0.586000   -2.323000
S      -0.535000   -2.062000    0.174000
P       0.311000    1.368000    0.308000
N      -2.195000   -0.282000    1.435000
H      -3.112000    0.146000    1.500000
N      -3.104000   -1.666000   -0.171000
H      -2.915000   -2.375000   -0.869000
C       2.635000   -0.356000    2.085000
C       3.381000    0.198000    0.993000
H       3.637000    1.250000    1.006000
C       3.701000   -0.578000   -0.137000
H       4.201000   -0.115000   -0.978000
C       3.358000   -1.978000   -0.202000
C       2.619000   -2.519000    0.862000
H       2.260000   -3.537000    0.811000
C       2.214000   -1.704000    1.971000
H       1.593000   -2.135000    2.746000
C       2.371000    0.444000    3.325000
H       2.338000    1.513000    3.111000
H       1.445000    0.139000    3.812000
H       3.192000    0.272000    4.029000
C       3.764000   -2.780000   -1.420000
H       3.749000   -2.082000   -2.261000
C       5.208000   -3.278000   -1.229000
H       5.547000   -3.795000   -2.131000
H       5.895000   -2.450000   -1.033000
H       5.269000   -3.978000   -0.390000
C       2.807000   -3.928000   -1.749000
H       1.780000   -3.566000   -1.827000
H       3.086000   -4.374000   -2.707000
H       2.846000   -4.720000   -0.995000
C       1.430000    2.820000    0.196000
C       2.211000    2.923000   -0.965000
H       2.120000    2.171000   -1.742000
C       3.106000    3.976000   -1.116000
H       3.704000    4.047000   -2.017000
C       3.239000    4.933000   -0.108000
H       3.941000    5.750000   -0.224000
C       2.465000    4.836000    1.046000
H       2.561000    5.578000    1.830000
C       1.559000    3.785000    1.199000
H       0.963000    3.734000    2.102000
C      -1.034000    1.814000   -0.883000
C      -1.545000    3.120000   -0.839000
H      -1.122000    3.851000   -0.159000
C      -2.594000    3.497000   -1.673000
H      -2.976000    4.511000   -1.630000
C      -3.142000    2.577000   -2.568000
H      -3.956000    2.871000   -3.221000
C      -2.636000    1.281000   -2.618000
H      -3.055000    0.558000   -3.308000
C      -1.589000    0.899000   -1.780000
H      -1.199000   -0.105000   -1.840000
C      -0.564000    1.533000    1.938000
H      -1.313000    2.323000    1.857000
H       0.157000    1.832000    2.697000
C      -1.201000    0.216000    2.384000
H      -1.713000    0.365000    3.335000
H      -0.440000   -0.548000    2.525000
C      -2.038000   -1.243000    0.530000
C      -4.477000   -1.310000    0.032000
C      -5.399000   -2.316000    0.323000
H      -5.058000   -3.340000    0.425000
C      -6.742000   -1.995000    0.478000
H      -7.454000   -2.783000    0.701000
C      -7.192000   -0.672000    0.360000
C      -6.251000    0.321000    0.070000
H      -6.574000    1.350000   -0.038000
C      -4.904000    0.011000   -0.106000
H      -4.197000    0.785000   -0.379000
C      -8.655000   -0.343000    0.507000
H      -9.108000   -0.909000    1.326000
H      -8.809000    0.721000    0.696000
H      -9.201000   -0.601000   -0.406000
75
2aB-ts	varG = 8.9 kcal/mol
Os     -1.058000   -0.846000   -0.316000
Cl     -0.681000   -1.641000    1.993000
S       1.320000   -1.212000   -0.836000
P      -0.789000    1.389000    0.432000
N       2.782000    0.297000    0.969000
H       3.692000    0.694000    1.177000
N       3.884000   -0.844000   -0.696000
H       3.796000   -1.310000   -1.589000
C      -2.061000   -0.446000   -2.332000
C      -2.982000   -0.306000   -1.245000
H      -3.501000    0.635000   -1.109000
C      -3.216000   -1.368000   -0.332000
H      -3.920000   -1.234000    0.477000
C      -2.544000   -2.626000   -0.477000
C      -1.574000   -2.745000   -1.489000
H      -0.972000   -3.637000   -1.572000
C      -1.312000   -1.645000   -2.367000
H      -0.525000   -1.743000   -3.106000
C      -1.911000    0.588000   -3.405000
H      -2.283000    1.559000   -3.087000
H      -0.871000    0.688000   -3.717000
H      -2.496000    0.270000   -4.275000
C      -2.868000   -3.743000    0.491000
H      -2.996000   -3.272000    1.470000
C      -4.214000   -4.370000    0.076000
H      -4.500000   -5.140000    0.797000
H      -5.013000   -3.625000    0.041000
H      -4.138000   -4.837000   -0.910000
C      -1.773000   -4.803000    0.611000
H      -0.812000   -4.349000    0.860000
H      -2.032000   -5.507000    1.405000
H      -1.663000   -5.377000   -0.315000
C      -1.094000    2.646000   -0.881000
C      -2.323000    3.309000   -0.987000
H      -3.104000    3.132000   -0.259000
C      -2.551000    4.209000   -2.028000
H      -3.506000    4.716000   -2.097000
C      -1.556000    4.458000   -2.971000
H      -1.733000    5.161000   -3.777000
C      -0.332000    3.796000   -2.876000
H       0.444000    3.977000   -3.610000
C      -0.104000    2.891000   -1.843000
H       0.843000    2.366000   -1.804000
C      -1.928000    1.915000    1.785000
C      -1.879000    3.236000    2.258000
H      -1.182000    3.948000    1.830000
C      -2.744000    3.658000    3.262000
H      -2.698000    4.682000    3.615000
C      -3.669000    2.768000    3.810000
H      -4.343000    3.097000    4.593000
C      -3.723000    1.456000    3.347000
H      -4.435000    0.756000    3.770000
C      -2.856000    1.031000    2.339000
H      -2.889000    0.007000    2.000000
C       0.882000    1.903000    1.066000
H       0.721000    2.752000    1.730000
H       1.459000    2.272000    0.219000
C       1.679000    0.802000    1.781000
H       1.053000   -0.034000    2.084000
H       2.139000    1.208000    2.680000
C       2.721000   -0.502000   -0.089000
C       5.206000   -0.512000   -0.273000
C       6.071000    0.104000   -1.179000
H       5.718000    0.347000   -2.175000
C       7.377000    0.396000   -0.800000
H       8.044000    0.866000   -1.515000
C       7.843000    0.103000    0.487000
C       6.962000   -0.516000    1.381000
H       7.303000   -0.772000    2.378000
C       5.658000   -0.835000    1.010000
H       5.000000   -1.341000    1.705000
C       9.246000    0.465000    0.904000
H       9.606000   -0.189000    1.702000
H       9.940000    0.399000    0.063000
H       9.284000    1.494000    1.279000
73
6a1	varG = 0.7 kcal/mol
Ru      0.519000   -1.131000   -0.334000
P       0.793000    1.066000    0.477000
S      -0.703000   -0.441000   -2.370000
N      -1.482000   -0.564000    0.041000
N      -3.110000    0.392000   -1.442000
H      -3.166000    0.805000   -2.365000
C       0.391000   -3.026000    0.901000
C       0.373000   -3.403000   -0.476000
H      -0.463000   -3.966000   -0.869000
C       2.507000   -1.833000    0.480000
H       3.290000   -1.196000    0.869000
C       1.484000   -2.259000    1.371000
H       1.520000   -1.951000    2.407000
C      -0.724000   -3.431000    1.818000
H      -0.773000   -2.778000    2.690000
H      -0.557000   -4.455000    2.167000
H      -1.683000   -3.404000    1.298000
C       1.398000   -2.971000   -1.340000
H       1.323000   -3.202000   -2.397000
C       2.499000   -2.184000   -0.890000
C       3.604000   -1.800000   -1.857000
H       3.121000   -1.610000   -2.822000
C       4.369000   -0.539000   -1.447000
H       4.973000   -0.710000   -0.551000
H       3.692000    0.294000   -1.249000
H       5.049000   -0.241000   -2.249000
C       4.562000   -2.993000   -2.034000
H       5.059000   -3.231000   -1.088000
H       5.332000   -2.754000   -2.773000
H       4.030000   -3.886000   -2.373000
C       1.940000    1.186000    1.904000
C       1.511000    0.791000    3.178000
H       0.485000    0.481000    3.338000
C       2.400000    0.794000    4.250000
H       2.056000    0.494000    5.234000
C       3.726000    1.182000    4.060000
H       4.418000    1.182000    4.895000
C       4.159000    1.572000    2.793000
H       5.188000    1.878000    2.639000
C       3.272000    1.575000    1.718000
H       3.619000    1.884000    0.739000
C       1.288000    2.459000   -0.604000
C       1.739000    2.223000   -1.906000
H       1.776000    1.211000   -2.287000
C       2.133000    3.289000   -2.714000
H       2.483000    3.098000   -3.722000
C       2.073000    4.593000   -2.228000
H       2.378000    5.422000   -2.858000
C       1.620000    4.835000   -0.930000
H       1.573000    5.849000   -0.549000
C       1.232000    3.773000   -0.118000
H       0.892000    3.967000    0.894000
C      -0.897000    1.524000    1.135000
H      -0.821000    2.058000    2.083000
H      -1.339000    2.198000    0.398000
C      -1.747000    0.247000    1.241000
H      -2.801000    0.506000    1.347000
H      -1.462000   -0.346000    2.111000
C      -1.924000   -0.194000   -1.150000
C      -4.342000    0.316000   -0.741000
C      -5.286000    1.323000   -0.958000
H      -5.047000    2.148000   -1.622000
C      -6.527000    1.263000   -0.331000
H      -7.249000    2.052000   -0.515000
C      -6.856000    0.213000    0.532000
C      -5.899000   -0.789000    0.733000
H      -6.130000   -1.624000    1.386000
C      -4.658000   -0.751000    0.106000
H      -3.941000   -1.544000    0.270000
C      -8.185000    0.171000    1.244000
H      -8.551000   -0.854000    1.342000
H      -8.939000    0.756000    0.714000
H      -8.098000    0.584000    2.256000
73
6a2	varG = 1.1 kcal/mol
Ru     -0.563000    1.023000   -0.619000
P      -1.358000   -0.932000    0.429000
S       0.582000   -0.213000   -2.431000
N       1.236000    0.106000   -0.000000
N       2.738000   -1.320000   -1.204000
H       2.787000   -1.859000   -2.060000
C      -2.494000    2.246000   -0.907000
C      -2.037000    2.344000    0.445000
H      -2.697000    2.036000    1.246000
C      -0.263000    3.068000   -1.608000
H       0.413000    3.286000   -2.423000
C      -1.572000    2.581000   -1.916000
H      -1.855000    2.456000   -2.954000
C      -3.896000    1.807000   -1.222000
H      -3.961000    1.385000   -2.225000
H      -4.571000    2.668000   -1.172000
H      -4.248000    1.067000   -0.502000
C      -0.737000    2.787000    0.757000
H      -0.421000    2.828000    1.792000
C       0.177000    3.172000   -0.277000
C       1.569000    3.636000    0.102000
H       1.847000    3.068000    0.996000
C       2.623000    3.369000   -0.976000
H       2.467000    3.999000   -1.856000
H       2.609000    2.324000   -1.292000
H       3.618000    3.596000   -0.583000
C       1.521000    5.127000    0.485000
H       1.235000    5.737000   -0.378000
H       2.505000    5.459000    0.825000
H       0.802000    5.313000    1.287000
C      -2.578000   -0.656000    1.773000
C      -2.146000   -0.137000    3.001000
H      -1.091000    0.035000    3.183000
C      -3.068000    0.163000    4.000000
H      -2.723000    0.558000    4.949000
C      -4.431000   -0.045000    3.781000
H      -5.148000    0.191000    4.559000
C      -4.866000   -0.562000    2.562000
H      -5.922000   -0.732000    2.388000
C      -3.945000   -0.868000    1.561000
H      -4.294000   -1.277000    0.620000
C      -2.088000   -2.285000   -0.563000
C      -2.576000   -2.016000   -1.844000
H      -2.484000   -1.018000   -2.255000
C      -3.173000   -3.030000   -2.592000
H      -3.550000   -2.816000   -3.586000
C      -3.276000   -4.317000   -2.066000
H      -3.735000   -5.106000   -2.650000
C      -2.786000   -4.590000   -0.788000
H      -2.867000   -5.591000   -0.377000
C      -2.198000   -3.579000   -0.034000
H      -1.830000   -3.796000    0.962000
C       0.151000   -1.652000    1.270000
H      -0.096000   -2.032000    2.263000
H       0.482000   -2.490000    0.653000
C       1.250000   -0.576000    1.304000
H       2.216000   -1.033000    1.526000
H       1.050000    0.172000    2.071000
C       1.661000   -0.505000   -1.094000
C       3.907000   -1.348000   -0.397000
C       4.652000   -2.529000   -0.352000
H       4.308000   -3.401000   -0.899000
C       5.829000   -2.584000    0.389000
H       6.397000   -3.508000    0.408000
C       6.286000   -1.477000    1.111000
C       5.528000   -0.301000    1.050000
H       5.865000    0.579000    1.588000
C       4.357000   -0.225000    0.305000
H       3.795000    0.699000    0.268000
C       7.538000   -1.550000    1.948000
H       8.091000   -0.607000    1.921000
H       8.202000   -2.347000    1.604000
H       7.295000   -1.754000    2.997000
73
6b1	varG = 0.0 kcal/mol
Ru     -1.006000   -1.250000    0.062000
P      -0.645000    0.934000   -0.788000
S       1.303000   -1.440000    0.917000
N       0.432000   -1.564000   -1.456000
N       2.777000   -1.264000   -1.401000
H       2.828000   -1.469000   -2.392000
C      -2.447000   -2.833000   -0.689000
C      -1.827000   -3.325000    0.496000
H      -1.270000   -4.254000    0.466000
C      -3.154000   -0.843000    0.583000
H      -3.628000    0.129000    0.572000
C      -3.132000   -1.594000   -0.624000
H      -3.605000   -1.192000   -1.510000
C      -2.358000   -3.605000   -1.973000
H      -2.549000   -2.964000   -2.834000
H      -3.106000   -4.405000   -1.970000
H      -1.374000   -4.064000   -2.081000
C      -1.867000   -2.568000    1.685000
H      -1.326000   -2.926000    2.553000
C      -2.539000   -1.314000    1.769000
C      -2.606000   -0.578000    3.095000
H      -1.651000   -0.758000    3.599000
C      -2.794000    0.935000    2.951000
H      -3.785000    1.182000    2.559000
H      -2.047000    1.371000    2.286000
H      -2.700000    1.413000    3.929000
C      -3.721000   -1.192000    3.962000
H      -4.698000   -1.051000    3.488000
H      -3.746000   -0.711000    4.943000
H      -3.566000   -2.264000    4.111000
C      -2.165000    1.897000   -1.145000
C      -2.965000    1.541000   -2.239000
H      -2.653000    0.749000   -2.911000
C      -4.168000    2.201000   -2.472000
H      -4.777000    1.924000   -3.325000
C      -4.587000    3.218000   -1.614000
H      -5.524000    3.731000   -1.796000
C      -3.794000    3.576000   -0.524000
H      -4.112000    4.369000    0.143000
C      -2.587000    2.920000   -0.289000
H      -1.977000    3.210000    0.559000
C       0.450000    2.111000    0.099000
C       0.697000    1.944000    1.465000
H       0.250000    1.115000    1.995000
C       1.537000    2.829000    2.139000
H       1.728000    2.688000    3.197000
C       2.139000    3.882000    1.453000
H       2.799000    4.565000    1.975000
C       1.889000    4.059000    0.091000
H       2.352000    4.879000   -0.446000
C       1.045000    3.181000   -0.584000
H       0.854000    3.333000   -1.640000
C       0.193000    0.653000   -2.445000
H      -0.307000    1.215000   -3.234000
H       1.211000    1.033000   -2.350000
C       0.230000   -0.860000   -2.731000
H       1.010000   -1.094000   -3.462000
H      -0.716000   -1.206000   -3.147000
C       1.581000   -1.454000   -0.802000
C       3.990000   -0.857000   -0.772000
C       4.033000    0.296000    0.016000
H       3.133000    0.876000    0.178000
C       5.237000    0.697000    0.585000
H       5.258000    1.593000    1.196000
C       6.421000   -0.019000    0.367000
C       6.361000   -1.158000   -0.444000
H       7.264000   -1.726000   -0.636000
C       5.158000   -1.582000   -1.004000
H       5.122000   -2.473000   -1.622000
C       7.715000    0.414000    1.008000
H       7.791000    0.025000    2.030000
H       7.783000    1.503000    1.069000
H       8.580000    0.046000    0.451000
73
6b2	varG = 0.7 kcal/mol
Ru      1.137000    0.875000    0.398000
P       0.688000   -1.243000   -0.566000
S      -1.222000    1.220000    1.031000
N      -0.111000    1.354000   -1.243000
N      -2.470000    1.257000   -1.416000
H      -2.417000    1.505000   -2.396000
C       2.862000    0.362000    1.840000
C       3.362000    0.535000    0.509000
H       3.905000   -0.277000    0.043000
C       1.886000    2.631000    1.654000
H       1.268000    3.396000    2.103000
C       2.101000    1.416000    2.377000
H       1.653000    1.300000    3.357000
C       3.152000   -0.890000    2.615000
H       2.405000   -1.055000    3.393000
H       4.131000   -0.803000    3.098000
H       3.181000   -1.761000    1.959000
C       3.125000    1.716000   -0.220000
H       3.500000    1.801000   -1.233000
C       2.386000    2.802000    0.352000
C       2.159000    4.054000   -0.470000
H       2.082000    3.726000   -1.512000
C       0.871000    4.802000   -0.115000
H       0.924000    5.247000    0.883000
H       0.007000    4.135000   -0.149000
H       0.709000    5.615000   -0.827000
C       3.393000    4.968000   -0.350000
H       3.514000    5.319000    0.679000
H       3.278000    5.843000   -0.997000
H       4.308000    4.446000   -0.643000
C       2.125000   -2.347000   -0.847000
C       3.055000   -2.027000   -1.847000
H       2.904000   -1.160000   -2.480000
C       4.187000   -2.817000   -2.031000
H       4.896000   -2.565000   -2.811000
C       4.406000   -3.929000   -1.216000
H       5.288000   -4.542000   -1.361000
C       3.487000   -4.249000   -0.219000
H       3.650000   -5.113000    0.415000
C       2.349000   -3.464000   -0.034000
H       1.639000   -3.727000    0.740000
C      -0.566000   -2.329000    0.216000
C      -0.826000   -2.204000    1.585000
H      -0.297000   -1.459000    2.166000
C      -1.776000   -3.020000    2.196000
H      -1.976000   -2.912000    3.256000
C      -2.476000   -3.961000    1.443000
H      -3.223000   -4.588000    1.917000
C      -2.215000   -4.097000    0.079000
H      -2.753000   -4.833000   -0.508000
C      -1.260000   -3.289000   -0.533000
H      -1.058000   -3.410000   -1.591000
C       0.013000   -0.849000   -2.274000
H       0.521000   -1.441000   -3.037000
H      -1.042000   -1.129000   -2.271000
C       0.141000    0.667000   -2.517000
H      -0.547000    0.987000   -3.305000
H       1.148000    0.931000   -2.839000
C      -1.325000    1.321000   -0.703000
C      -3.762000    0.939000   -0.901000
C      -3.973000   -0.250000   -0.197000
H      -3.146000   -0.928000   -0.024000
C      -5.244000   -0.556000    0.273000
H      -5.396000   -1.481000    0.820000
C      -6.332000    0.295000    0.039000
C      -6.106000    1.468000   -0.689000
H      -6.933000    2.140000   -0.891000
C      -4.833000    1.797000   -1.150000
H      -4.666000    2.716000   -1.700000
C      -7.701000   -0.035000    0.580000
H      -7.800000    0.308000    1.616000
H      -7.881000   -1.113000    0.575000
H      -8.488000    0.449000   -0.003000
73
6a1a2-ts	varG = 6.4 kcal/mol
Ru      0.509000    1.134000   -0.016000
P       1.344000   -1.084000   -0.045000
S      -0.773000    0.705000    2.045000
N      -1.256000    0.016000   -0.347000
N      -2.886000   -0.782000    1.218000
H      -3.002000   -0.930000    2.213000
C       2.154000    2.077000   -1.405000
C       0.874000    2.237000   -1.981000
H       0.691000    1.877000   -2.985000
C       1.311000    3.144000    0.645000
H       1.486000    3.436000    1.671000
C       2.349000    2.509000   -0.058000
H       3.307000    2.349000    0.421000
C       3.308000    1.551000   -2.200000
H       3.988000    0.962000   -1.587000
H       3.866000    2.411000   -2.589000
H       2.980000    0.950000   -3.046000
C      -0.162000    2.896000   -1.262000
H      -1.139000    2.996000   -1.720000
C       0.042000    3.404000    0.037000
C      -1.073000    4.176000    0.726000
H      -1.982000    3.573000    0.624000
C      -0.831000    4.430000    2.216000
H       0.028000    5.091000    2.372000
H      -0.661000    3.504000    2.766000
H      -1.706000    4.921000    2.649000
C      -1.300000    5.510000   -0.013000
H      -0.405000    6.138000    0.044000
H      -2.128000    6.057000    0.445000
H      -1.539000    5.354000   -1.068000
C       2.649000   -1.519000   -1.261000
C       2.313000   -1.663000   -2.614000
H       1.288000   -1.539000   -2.944000
C       3.297000   -1.959000   -3.554000
H       3.026000   -2.073000   -4.597000
C       4.626000   -2.104000   -3.155000
H       5.391000   -2.333000   -3.888000
C       4.966000   -1.958000   -1.812000
H       5.996000   -2.074000   -1.495000
C       3.983000   -1.669000   -0.866000
H       4.259000   -1.567000    0.176000
C       1.954000   -1.817000    1.520000
C       2.403000   -0.981000    2.546000
H       2.352000    0.094000    2.423000
C       2.906000   -1.529000    3.726000
H       3.253000   -0.874000    4.518000
C       2.953000   -2.912000    3.889000
H       3.338000   -3.337000    4.809000
C       2.503000   -3.750000    2.868000
H       2.539000   -4.827000    2.993000
C       2.010000   -3.208000    1.685000
H       1.675000   -3.867000    0.892000
C      -0.128000   -2.115000   -0.568000
H       0.177000   -2.920000   -1.237000
H      -0.541000   -2.561000    0.339000
C      -1.173000   -1.181000   -1.201000
H      -2.131000   -1.695000   -1.296000
H      -0.867000   -0.860000   -2.197000
C      -1.778000   -0.087000    0.867000
C      -4.013000   -1.120000    0.424000
C      -4.857000   -2.135000    0.884000
H      -4.616000   -2.656000    1.804000
C      -6.002000   -2.469000    0.168000
H      -6.648000   -3.256000    0.543000
C      -6.333000   -1.814000   -1.024000
C      -5.478000   -0.798000   -1.466000
H      -5.714000   -0.263000   -2.380000
C      -4.333000   -0.445000   -0.758000
H      -3.694000    0.350000   -1.120000
C      -7.552000   -2.208000   -1.818000
H      -7.932000   -1.371000   -2.408000
H      -8.355000   -2.560000   -1.165000
H      -7.318000   -3.021000   -2.514000
73
6b1b2-ts	varG = 7.2 kcal/mol
Ru      0.924000    1.123000    0.024000
P       1.112000   -1.219000   -0.358000
S      -1.445000    0.895000    0.628000
N      -0.339000    0.820000   -1.647000
N      -2.622000    0.209000   -1.760000
H      -2.587000    0.285000   -2.770000
C       3.209000    1.544000    0.388000
C       2.760000    2.252000   -0.750000
H       3.270000    2.121000   -1.696000
C       1.396000    2.579000    1.686000
H       0.856000    2.649000    2.620000
C       2.487000    1.694000    1.608000
H       2.786000    1.128000    2.481000
C       4.459000    0.718000    0.352000
H       4.376000   -0.166000    0.982000
H       5.279000    1.331000    0.741000
H       4.716000    0.411000   -0.660000
C       1.658000    3.143000   -0.654000
H       1.318000    3.658000   -1.545000
C       0.985000    3.367000    0.567000
C      -0.123000    4.407000    0.635000
H      -0.790000    4.210000   -0.211000
C      -0.952000    4.359000    1.921000
H      -0.344000    4.613000    2.795000
H      -1.398000    3.376000    2.082000
H      -1.763000    5.089000    1.860000
C       0.486000    5.811000    0.446000
H       1.178000    6.043000    1.261000
H      -0.305000    6.566000    0.447000
H       1.031000    5.893000   -0.498000
C       2.778000   -1.965000   -0.548000
C       3.491000   -1.774000   -1.739000
H       3.055000   -1.209000   -2.555000
C       4.770000   -2.303000   -1.885000
H       5.310000   -2.155000   -2.813000
C       5.355000   -3.019000   -0.841000
H       6.352000   -3.430000   -0.955000
C       4.653000   -3.208000    0.349000
H       5.101000   -3.767000    1.162000
C       3.370000   -2.686000    0.496000
H       2.830000   -2.847000    1.422000
C       0.259000   -2.362000    0.795000
C       0.024000   -1.961000    2.114000
H       0.321000   -0.969000    2.435000
C      -0.604000   -2.825000    3.009000
H      -0.784000   -2.506000    4.029000
C      -1.009000   -4.091000    2.589000
H      -1.504000   -4.761000    3.283000
C      -0.775000   -4.497000    1.274000
H      -1.086000   -5.482000    0.945000
C      -0.138000   -3.639000    0.381000
H       0.047000   -3.969000   -0.635000
C       0.299000   -1.484000   -2.030000
H       0.878000   -2.175000   -2.642000
H      -0.677000   -1.935000   -1.840000
C       0.104000   -0.111000   -2.696000
H      -0.611000   -0.183000   -3.521000
H       1.039000    0.270000   -3.107000
C      -1.533000    0.641000   -1.088000
C      -3.881000   -0.150000   -1.197000
C      -3.971000   -1.125000   -0.200000
H      -3.074000   -1.609000    0.164000
C      -5.215000   -1.472000    0.313000
H      -5.273000   -2.229000    1.089000
C      -6.393000   -0.883000   -0.163000
C      -6.284000    0.073000   -1.180000
H      -7.180000    0.540000   -1.574000
C      -5.043000    0.446000   -1.689000
H      -4.970000    1.197000   -2.468000
C      -7.734000   -1.250000    0.420000
H      -8.539000   -1.096000   -0.303000
H      -7.957000   -0.632000    1.297000
H      -7.755000   -2.293000    0.743000
73
6a1b1-ts	varG = 10.3 kcal/mol
Ru     -1.164000   -1.181000    0.075000
P      -0.266000    0.888000   -0.638000
S       0.737000   -1.947000    1.494000
N       0.550000   -1.699000   -0.986000
N       2.744000   -2.434000   -0.412000
H       2.951000   -3.394000   -0.159000
C      -2.617000   -2.447000   -1.129000
C      -2.431000   -3.079000    0.136000
H      -2.061000   -4.095000    0.179000
C      -3.285000   -0.397000    0.074000
H      -3.567000    0.645000    0.015000
C      -3.071000   -1.105000   -1.142000
H      -3.220000   -0.598000   -2.086000
C      -2.342000   -3.186000   -2.405000
H      -2.167000   -2.495000   -3.230000
H      -3.206000   -3.808000   -2.659000
H      -1.476000   -3.841000   -2.297000
C      -2.650000   -2.360000    1.328000
H      -2.428000   -2.839000    2.274000
C      -3.087000   -1.003000    1.336000
C      -3.360000   -0.301000    2.653000
H      -2.636000   -0.696000    3.372000
C      -3.188000    1.220000    2.588000
H      -3.953000    1.687000    1.963000
H      -2.208000    1.494000    2.191000
H      -3.280000    1.644000    3.590000
C      -4.771000   -0.677000    3.143000
H      -5.531000   -0.310000    2.446000
H      -4.963000   -0.231000    4.123000
H      -4.886000   -1.761000    3.234000
C      -1.493000    2.068000   -1.321000
C      -2.038000    1.861000   -2.595000
H      -1.690000    1.043000   -3.216000
C      -3.036000    2.705000   -3.076000
H      -3.447000    2.541000   -4.065000
C      -3.503000    3.758000   -2.289000
H      -4.280000    4.414000   -2.666000
C      -2.964000    3.968000   -1.021000
H      -3.319000    4.788000   -0.407000
C      -1.963000    3.128000   -0.536000
H      -1.548000    3.303000    0.449000
C       0.747000    1.913000    0.493000
C       0.712000    1.677000    1.869000
H       0.097000    0.877000    2.262000
C       1.480000    2.457000    2.733000
H       1.452000    2.265000    3.799000
C       2.287000    3.472000    2.224000
H       2.890000    4.073000    2.895000
C       2.323000    3.714000    0.849000
H       2.949000    4.504000    0.452000
C       1.554000    2.941000   -0.015000
H       1.584000    3.138000   -1.081000
C       0.871000    0.435000   -2.069000
H       0.579000    0.974000   -2.970000
H       1.873000    0.761000   -1.793000
C       0.854000   -1.097000   -2.283000
H       1.815000   -1.449000   -2.661000
H       0.067000   -1.385000   -2.979000
C       1.427000   -2.069000   -0.099000
C       3.843000   -1.555000   -0.252000
C       3.687000   -0.210000    0.087000
H       2.707000    0.190000    0.302000
C       4.801000    0.624000    0.179000
H       4.648000    1.665000    0.446000
C       6.094000    0.149000   -0.048000
C       6.235000   -1.208000   -0.371000
H       7.227000   -1.614000   -0.545000
C       5.135000   -2.049000   -0.478000
H       5.270000   -3.094000   -0.739000
C       7.296000    1.058000    0.030000
H       7.646000    1.337000   -0.970000
H       8.131000    0.571000    0.540000
H       7.062000    1.981000    0.566000
73
6a2b2-ts	varG = 11.1 kcal/mol
Ru     -1.316000   -0.665000    0.616000
P      -0.182000    1.114000   -0.460000
S       0.605000   -1.651000    1.863000
N       0.114000   -1.597000   -0.586000
N       2.210000   -2.667000   -0.202000
H       2.298000   -3.608000    0.167000
C      -2.957000    0.103000    2.037000
C      -3.236000    0.512000    0.710000
H      -3.330000    1.569000    0.494000
C      -2.880000   -2.234000    1.200000
H      -2.697000   -3.278000    1.412000
C      -2.769000   -1.289000    2.246000
H      -2.485000   -1.634000    3.233000
C      -2.877000    1.091000    3.166000
H      -2.181000    0.752000    3.935000
H      -3.862000    1.209000    3.630000
H      -2.555000    2.070000    2.806000
C      -3.351000   -0.420000   -0.354000
H      -3.560000   -0.062000   -1.354000
C      -3.156000   -1.807000   -0.128000
C      -3.292000   -2.778000   -1.283000
H      -3.036000   -2.220000   -2.190000
C      -2.361000   -3.992000   -1.189000
H      -2.635000   -4.646000   -0.357000
H      -1.321000   -3.686000   -1.058000
H      -2.434000   -4.581000   -2.107000
C      -4.766000   -3.213000   -1.392000
H      -5.072000   -3.764000   -0.497000
H      -4.900000   -3.867000   -2.257000
H      -5.430000   -2.352000   -1.507000
C      -1.271000    2.432000   -1.130000
C      -2.036000    2.193000   -2.279000
H      -1.943000    1.259000   -2.820000
C      -2.931000    3.157000   -2.739000
H      -3.514000    2.965000   -3.633000
C      -3.077000    4.363000   -2.053000
H      -3.773000    5.111000   -2.413000
C      -2.321000    4.603000   -0.907000
H      -2.426000    5.540000   -0.372000
C      -1.422000    3.643000   -0.445000
H      -0.838000    3.845000    0.445000
C       1.136000    2.034000    0.417000
C       1.210000    1.974000    1.811000
H       0.501000    1.368000    2.360000
C       2.206000    2.675000    2.489000
H       2.263000    2.620000    3.570000
C       3.131000    3.437000    1.777000
H       3.911000    3.975000    2.304000
C       3.056000    3.506000    0.384000
H       3.773000    4.099000   -0.171000
C       2.061000    2.811000   -0.296000
H       2.007000    2.872000   -1.377000
C       0.649000    0.318000   -1.950000
H       0.339000    0.815000   -2.869000
H       1.721000    0.469000   -1.831000
C       0.332000   -1.194000   -1.973000
H       1.152000   -1.759000   -2.419000
H      -0.584000   -1.395000   -2.530000
C       1.034000   -2.036000    0.224000
C       3.449000   -1.989000   -0.317000
C       3.583000   -0.617000   -0.097000
H       2.739000   -0.027000    0.230000
C       4.820000    0.004000   -0.278000
H       4.894000    1.072000   -0.102000
C       5.954000   -0.716000   -0.660000
C       5.806000   -2.096000   -0.859000
H       6.668000   -2.688000   -1.152000
C       4.579000   -2.726000   -0.699000
H       4.486000   -3.793000   -0.874000
C       7.293000   -0.048000   -0.850000
H       7.234000    1.026000   -0.661000
H       7.666000   -0.190000   -1.870000
H       8.045000   -0.468000   -0.173000