______________________________ 126 Reactant C 8.187000 -4.680000 -0.352000 H 7.091000 -4.901000 -0.461000 C 8.558000 -4.768000 1.124000 H 8.178000 -5.761000 1.511000 O 7.973000 -3.738000 1.901000 H 7.052000 -3.635000 1.607000 C 10.060000 -4.689000 1.338000 H 10.284000 -4.561000 2.423000 H 10.541000 -5.625000 0.969000 H 10.480000 -3.819000 0.776000 C 8.501000 -3.296000 -0.940000 O 9.642000 -3.064000 -1.412000 N 7.515000 -2.343000 -0.951000 H 6.600000 -2.583000 -0.602000 C 7.711000 -1.001000 -1.460000 H 7.806000 -1.061000 -2.584000 C 6.583000 -0.041000 -1.074000 H 5.704000 -0.616000 -0.663000 H 6.935000 0.625000 -0.242000 C 6.147000 0.816000 -2.246000 H 6.801000 1.724000 -2.320000 H 6.257000 0.250000 -3.210000 C 4.705000 1.307000 -2.097000 H 4.601000 1.827000 -1.094000 H 4.487000 2.058000 -2.910000 N 3.748000 0.227000 -2.230000 H 4.158000 -0.697000 -2.180000 C 2.457000 0.330000 -1.718000 N 1.814000 1.553000 -1.664000 H 2.391000 2.364000 -1.519000 H 0.933000 1.601000 -1.170000 N 1.749000 -0.843000 -1.511000 H 2.294000 -1.671000 -1.306000 H 0.874000 -0.769000 -1.038000 C 7.821000 3.870000 1.173000 H 8.259000 4.620000 0.473000 C 6.472000 3.401000 0.669000 H 6.583000 2.903000 -0.335000 H 6.010000 2.661000 1.375000 O 5.633000 4.534000 0.525000 H 4.721000 4.199000 0.507000 C -4.858000 -2.707000 -2.619000 H -5.914000 -2.341000 -2.645000 C -3.929000 -1.573000 -2.279000 H -2.888000 -1.956000 -2.124000 H -3.902000 -0.837000 -3.123000 C -4.380000 -0.829000 -1.032000 O -3.547000 -0.583000 -0.106000 O -5.585000 -0.433000 -0.932000 C -1.190000 6.810000 -0.899000 C -0.051000 5.824000 -0.967000 H -0.113000 5.086000 -0.119000 H -0.113000 5.235000 -1.921000 C 1.300000 6.516000 -0.941000 O 1.421000 7.743000 -1.183000 N 2.408000 5.745000 -0.707000 H 2.308000 4.815000 -0.344000 H 3.282000 6.193000 -0.586000 C -11.463000 -0.784000 -3.300000 H -12.317000 -0.872000 -2.586000 C -10.163000 -1.089000 -2.618000 H -9.304000 -0.948000 -3.319000 H -10.002000 -0.412000 -1.742000 S -10.205000 -2.774000 -2.066000 C -8.577000 -0.133000 1.616000 C -9.812000 -0.662000 2.054000 C -10.127000 -1.760000 1.203000 C -9.080000 -1.876000 0.262000 N -8.142000 -0.877000 0.529000 H -7.279000 -0.752000 0.041000 C -4.347000 0.134000 2.849000 C -4.769000 0.400000 4.165000 C -6.148000 0.764000 4.093000 C -6.524000 0.708000 2.735000 N -5.413000 0.321000 1.989000 H -5.368000 0.183000 0.995000 C -7.849000 1.036000 2.165000 C -8.933000 -2.856000 -0.820000 H -3.374000 -0.172000 2.455000 H -8.480000 1.483000 2.981000 H -7.735000 1.814000 1.357000 H -9.042000 -3.895000 -0.412000 H -7.930000 -2.775000 -1.314000 N -0.772000 -0.906000 0.970000 C -0.272000 0.384000 1.131000 C 1.080000 0.305000 1.531000 C 1.418000 -1.100000 1.553000 C 0.249000 -1.810000 1.216000 H 0.080000 -2.885000 1.161000 H -1.699000 -1.117000 0.667000 C 2.745000 -1.672000 1.835000 H 3.532000 -0.935000 1.512000 H 2.858000 -1.795000 2.947000 C 3.008000 -3.009000 1.159000 H 3.172000 -3.799000 1.936000 H 2.132000 -3.323000 0.535000 C 4.224000 -2.966000 0.245000 O 5.263000 -3.632000 0.538000 O 4.181000 -2.280000 -0.829000 C 1.937000 1.405000 2.005000 H 1.420000 1.913000 2.865000 H 2.904000 0.979000 2.387000 C 2.272000 2.486000 0.987000 O 1.392000 3.318000 0.600000 O 3.453000 2.573000 0.516000 C -1.098000 1.585000 0.804000 H -2.013000 1.581000 1.472000 H -0.487000 2.506000 1.046000 N -1.445000 1.614000 -0.604000 H -1.891000 2.485000 -0.813000 H -2.085000 0.868000 -0.821000 H -1.177000 7.354000 0.075000 H -1.102000 7.565000 -1.717000 H -2.164000 6.273000 -0.998000 H -11.447000 0.259000 -3.704000 H -11.641000 -1.486000 -4.151000 H -4.602000 -3.144000 -3.614000 H 8.780000 -5.431000 -0.932000 H 8.695000 -0.611000 -1.073000 H 8.512000 2.998000 1.255000 H 7.715000 4.347000 2.176000 H -4.789000 -3.515000 -1.851000 H -11.008000 -2.391000 1.253000 H -10.399000 -0.296000 2.888000 H -6.793000 1.032000 4.922000 H -4.158000 0.344000 5.058000 ______________________________ 126 TS1 C 8.124000 -4.467000 -0.455000 H 7.021000 -4.658000 -0.345000 C 8.769000 -4.529000 0.925000 H 8.447000 -5.501000 1.406000 O 8.364000 -3.466000 1.771000 H 7.412000 -3.328000 1.633000 C 10.286000 -4.485000 0.848000 H 10.715000 -4.341000 1.867000 H 10.666000 -5.442000 0.419000 H 10.611000 -3.640000 0.194000 C 8.356000 -3.112000 -1.139000 O 9.409000 -2.918000 -1.799000 N 7.397000 -2.142000 -1.019000 H 6.539000 -2.366000 -0.538000 C 7.508000 -0.826000 -1.617000 H 7.474000 -0.942000 -2.740000 C 6.413000 0.135000 -1.145000 H 5.601000 -0.429000 -0.600000 H 6.855000 0.844000 -0.395000 C 5.809000 0.929000 -2.286000 H 6.326000 1.922000 -2.372000 H 5.955000 0.396000 -3.262000 C 4.318000 1.214000 -2.075000 H 4.177000 1.693000 -1.058000 H 3.986000 1.961000 -2.853000 N 3.499000 0.030000 -2.232000 H 4.007000 -0.823000 -2.053000 C 2.180000 0.033000 -1.705000 N 1.420000 1.123000 -1.620000 H 1.869000 2.007000 -1.714000 H 0.158000 1.189000 -1.032000 N 1.607000 -1.243000 -1.462000 H 2.280000 -1.933000 -1.166000 H 0.809000 -1.212000 -0.862000 C 7.545000 4.096000 0.921000 H 7.910000 4.700000 0.057000 C 6.127000 3.625000 0.674000 H 6.081000 2.966000 -0.237000 H 5.746000 3.036000 1.551000 O 5.315000 4.769000 0.473000 H 4.404000 4.442000 0.387000 C -5.032000 -2.921000 -2.393000 H -5.893000 -2.248000 -2.627000 C -3.799000 -2.103000 -2.114000 H -2.958000 -2.765000 -1.786000 H -3.472000 -1.577000 -3.049000 C -4.037000 -1.043000 -1.053000 O -3.093000 -0.718000 -0.264000 O -5.165000 -0.462000 -0.963000 C -1.602000 6.730000 -0.954000 C -0.488000 5.723000 -1.072000 H -0.527000 4.986000 -0.222000 H -0.601000 5.138000 -2.024000 C 0.877000 6.388000 -1.099000 O 1.004000 7.619000 -1.322000 N 1.975000 5.592000 -0.933000 H 1.879000 4.649000 -0.602000 H 2.866000 6.017000 -0.849000 C -11.706000 -1.206000 -2.926000 H -12.422000 -1.329000 -2.077000 C -10.290000 -1.356000 -2.457000 H -9.575000 -1.170000 -3.294000 H -10.061000 -0.626000 -1.640000 S -10.075000 -3.009000 -1.853000 C -8.178000 0.079000 1.363000 C -9.445000 -0.305000 1.854000 C -9.832000 -1.481000 1.148000 C -8.796000 -1.785000 0.238000 N -7.794000 -0.823000 0.382000 H -6.923000 -0.813000 -0.109000 C -4.046000 0.097000 2.901000 C -4.582000 0.473000 4.147000 C -5.904000 0.954000 3.902000 C -6.133000 0.857000 2.514000 N -4.988000 0.332000 1.916000 H -4.856000 0.157000 0.936000 C -7.358000 1.244000 1.779000 C -8.714000 -2.905000 -0.707000 H -3.068000 -0.318000 2.649000 H -7.985000 1.888000 2.453000 H -7.087000 1.856000 0.873000 H -8.773000 -3.878000 -0.153000 H -7.751000 -2.889000 -1.282000 N -0.619000 -1.130000 1.349000 C -0.242000 0.213000 1.313000 C 1.115000 0.327000 1.683000 C 1.588000 -1.022000 1.900000 C 0.491000 -1.883000 1.692000 H 0.431000 -2.967000 1.786000 H -1.498000 -1.464000 1.027000 C 2.968000 -1.417000 2.225000 H 3.673000 -0.679000 1.750000 H 3.112000 -1.334000 3.338000 C 3.349000 -2.817000 1.777000 H 3.735000 -3.399000 2.654000 H 2.466000 -3.371000 1.369000 C 4.418000 -2.818000 0.693000 O 5.489000 -3.474000 0.881000 O 4.231000 -2.190000 -0.397000 C 1.873000 1.565000 1.921000 H 1.442000 2.072000 2.829000 H 2.942000 1.302000 2.151000 C 1.886000 2.609000 0.808000 O 0.825000 3.214000 0.450000 O 2.990000 2.926000 0.262000 C -1.151000 1.264000 0.793000 H -2.226000 1.043000 1.063000 H -0.843000 2.260000 1.233000 N -1.028000 1.332000 -0.677000 H -1.327000 2.242000 -0.992000 H -1.606000 0.609000 -1.095000 H -1.534000 7.274000 0.019000 H -1.536000 7.485000 -1.774000 H -2.591000 6.216000 -1.009000 H -11.857000 -0.190000 -3.369000 H -11.951000 -1.968000 -3.707000 H -4.862000 -3.608000 -3.258000 H 8.575000 -5.252000 -1.111000 H 8.523000 -0.405000 -1.367000 H 8.212000 3.212000 1.058000 H 7.589000 4.733000 1.836000 H -5.306000 -3.535000 -1.502000 H -10.752000 -2.042000 1.272000 H -10.007000 0.202000 2.630000 H -6.607000 1.324000 4.639000 H -4.081000 0.411000 5.106000 ______________________________ 126 Int1 C 8.215000 -4.426000 -0.312000 H 7.110000 -4.641000 -0.294000 C 8.745000 -4.491000 1.116000 H 8.415000 -5.480000 1.556000 O 8.239000 -3.455000 1.940000 H 7.298000 -3.341000 1.721000 C 10.261000 -4.401000 1.167000 H 10.600000 -4.260000 2.220000 H 10.705000 -5.339000 0.758000 H 10.613000 -3.536000 0.553000 C 8.473000 -3.058000 -0.961000 O 9.568000 -2.839000 -1.539000 N 7.493000 -2.104000 -0.892000 H 6.598000 -2.359000 -0.506000 C 7.610000 -0.790000 -1.493000 H 7.642000 -0.911000 -2.615000 C 6.469000 0.150000 -1.092000 H 5.626000 -0.435000 -0.621000 H 6.841000 0.852000 -0.299000 C 5.939000 0.953000 -2.263000 H 6.447000 1.952000 -2.297000 H 6.165000 0.436000 -3.233000 C 4.432000 1.210000 -2.159000 H 4.209000 1.660000 -1.144000 H 4.152000 1.979000 -2.936000 N 3.637000 0.027000 -2.421000 H 4.148000 -0.821000 -2.234000 C 2.298000 0.008000 -1.903000 N 1.504000 1.058000 -1.822000 H 1.936000 1.938000 -1.997000 H -0.077000 1.350000 -0.875000 N 1.764000 -1.291000 -1.625000 H 2.474000 -1.950000 -1.345000 H 1.025000 -1.257000 -0.951000 C 7.616000 4.141000 1.029000 H 7.932000 4.834000 0.214000 C 6.234000 3.592000 0.746000 H 6.227000 3.012000 -0.218000 H 5.907000 2.903000 1.572000 O 5.339000 4.686000 0.648000 H 4.456000 4.305000 0.511000 C -4.919000 -2.894000 -2.402000 H -5.910000 -2.383000 -2.488000 C -3.823000 -1.875000 -2.241000 H -2.845000 -2.382000 -2.040000 H -3.713000 -1.284000 -3.188000 C -4.115000 -0.893000 -1.121000 O -3.173000 -0.515000 -0.349000 O -5.284000 -0.425000 -0.960000 C -1.511000 6.764000 -0.957000 C -0.405000 5.750000 -1.094000 H -0.499000 4.953000 -0.304000 H -0.473000 5.242000 -2.093000 C 0.968000 6.394000 -0.997000 O 1.120000 7.635000 -1.132000 N 2.041000 5.572000 -0.817000 H 1.916000 4.607000 -0.568000 H 2.935000 5.971000 -0.664000 C -11.588000 -1.184000 -3.015000 H -12.340000 -1.204000 -2.189000 C -10.204000 -1.400000 -2.482000 H -9.448000 -1.318000 -3.300000 H -9.952000 -0.637000 -1.704000 S -10.127000 -3.023000 -1.771000 C -8.263000 0.097000 1.417000 C -9.525000 -0.283000 1.924000 C -9.911000 -1.474000 1.244000 C -8.880000 -1.792000 0.333000 N -7.881000 -0.823000 0.451000 H -7.018000 -0.816000 -0.050000 C -4.118000 0.133000 2.898000 C -4.635000 0.529000 4.145000 C -5.958000 1.013000 3.912000 C -6.206000 0.897000 2.528000 N -5.073000 0.359000 1.922000 H -4.953000 0.177000 0.942000 C -7.443000 1.271000 1.804000 C -8.798000 -2.932000 -0.588000 H -3.146000 -0.294000 2.643000 H -8.063000 1.922000 2.479000 H -7.186000 1.872000 0.887000 H -8.898000 -3.892000 -0.017000 H -7.820000 -2.950000 -1.135000 N -0.754000 -1.156000 1.261000 C -0.346000 0.180000 1.295000 C 1.033000 0.240000 1.591000 C 1.481000 -1.128000 1.699000 C 0.354000 -1.950000 1.492000 H 0.280000 -3.038000 1.515000 H -1.647000 -1.447000 0.934000 C 2.865000 -1.581000 1.911000 H 3.563000 -0.832000 1.440000 H 3.089000 -1.586000 3.013000 C 3.157000 -2.956000 1.332000 H 3.276000 -3.703000 2.157000 H 2.316000 -3.300000 0.675000 C 4.418000 -2.945000 0.478000 O 5.439000 -3.601000 0.849000 O 4.427000 -2.290000 -0.612000 C 1.838000 1.447000 1.835000 H 1.454000 1.946000 2.768000 H 2.904000 1.144000 2.024000 C 1.852000 2.522000 0.748000 O 0.783000 3.124000 0.400000 O 2.959000 2.875000 0.241000 C -1.232000 1.285000 0.870000 H -2.318000 1.080000 1.102000 H -0.890000 2.246000 1.360000 N -1.098000 1.446000 -0.610000 H -1.405000 2.376000 -0.876000 H -1.659000 0.727000 -1.080000 H -1.492000 7.226000 0.059000 H -1.386000 7.581000 -1.708000 H -2.503000 6.274000 -1.111000 H -11.651000 -0.192000 -3.526000 H -11.859000 -1.977000 -3.756000 H -4.750000 -3.513000 -3.316000 H 8.735000 -5.194000 -0.936000 H 8.599000 -0.346000 -1.187000 H 8.344000 3.299000 1.097000 H 7.619000 4.708000 1.990000 H -4.956000 -3.574000 -1.517000 H -10.828000 -2.036000 1.385000 H -10.084000 0.236000 2.693000 H -6.650000 1.396000 4.653000 H -4.122000 0.477000 5.098000 ______________________________ 126 TS2 C 8.116000 -4.803000 0.002000 H 7.132000 -5.065000 -0.476000 C 7.979000 -4.968000 1.512000 H 7.561000 -6.002000 1.703000 O 7.098000 -4.022000 2.090000 H 6.328000 -3.941000 1.502000 C 9.315000 -4.829000 2.223000 H 9.154000 -4.766000 3.325000 H 9.956000 -5.712000 1.993000 H 9.836000 -3.902000 1.879000 C 8.526000 -3.374000 -0.385000 O 9.743000 -3.060000 -0.401000 N 7.540000 -2.492000 -0.730000 H 6.584000 -2.808000 -0.731000 C 7.750000 -1.108000 -1.096000 H 7.568000 -1.020000 -2.208000 C 6.812000 -0.143000 -0.365000 H 5.813000 -0.638000 -0.203000 H 7.233000 0.078000 0.650000 C 6.632000 1.148000 -1.138000 H 6.944000 2.021000 -0.502000 H 7.280000 1.161000 -2.052000 C 5.174000 1.396000 -1.529000 H 4.552000 1.404000 -0.581000 H 5.097000 2.428000 -1.977000 N 4.672000 0.453000 -2.506000 H 5.126000 -0.443000 -2.429000 C 3.241000 0.349000 -2.621000 N 2.369000 1.292000 -2.342000 H 2.747000 2.120000 -1.934000 H 0.404000 2.848000 -0.907000 N 2.778000 -0.866000 -3.236000 H 3.301000 -1.668000 -2.925000 H 1.799000 -1.001000 -3.100000 C 7.922000 3.746000 1.565000 H 8.372000 3.270000 0.661000 C 6.424000 3.516000 1.591000 H 6.197000 2.416000 1.598000 H 5.972000 3.980000 2.510000 O 5.869000 4.131000 0.442000 H 4.995000 3.732000 0.301000 C -4.829000 -2.507000 -2.524000 H -5.925000 -2.290000 -2.492000 C -4.049000 -1.265000 -2.184000 H -2.958000 -1.504000 -2.094000 H -4.167000 -0.506000 -3.000000 C -4.535000 -0.633000 -0.890000 O -3.704000 -0.370000 0.038000 O -5.763000 -0.348000 -0.743000 C -0.971000 6.911000 -0.678000 C 0.105000 5.861000 -0.759000 H -0.001000 5.122000 0.084000 H 0.012000 5.288000 -1.720000 C 1.494000 6.478000 -0.728000 O 1.682000 7.691000 -1.002000 N 2.542000 5.657000 -0.439000 H 2.391000 4.721000 -0.115000 H 3.456000 6.031000 -0.382000 C -11.370000 -0.423000 -3.332000 H -12.278000 -0.472000 -2.683000 C -10.147000 -0.840000 -2.571000 H -9.232000 -0.739000 -3.204000 H -10.004000 -0.203000 -1.663000 S -10.349000 -2.534000 -2.085000 C -8.775000 -0.188000 1.806000 C -10.038000 -0.699000 2.181000 C -10.364000 -1.736000 1.260000 C -9.296000 -1.834000 0.342000 N -8.335000 -0.882000 0.689000 H -7.457000 -0.756000 0.230000 C -4.559000 -0.167000 3.087000 C -4.999000 -0.036000 4.418000 C -6.363000 0.383000 4.364000 C -6.713000 0.495000 3.002000 N -5.599000 0.156000 2.235000 H -5.538000 0.141000 1.234000 C -8.018000 0.915000 2.446000 C -9.150000 -2.759000 -0.788000 H -3.591000 -0.464000 2.679000 H -8.643000 1.324000 3.286000 H -7.867000 1.744000 1.698000 H -9.337000 -3.810000 -0.446000 H -8.121000 -2.708000 -1.229000 N -0.888000 -0.819000 0.237000 C -0.410000 0.423000 0.749000 C 0.995000 0.230000 1.091000 C 1.323000 -1.098000 0.745000 C 0.126000 -1.712000 0.242000 H 0.006000 -2.747000 -0.096000 H -1.851000 -0.959000 -0.033000 C 2.646000 -1.739000 0.808000 H 3.421000 -0.991000 0.470000 H 2.888000 -2.002000 1.874000 C 2.760000 -2.981000 -0.056000 H 2.430000 -3.885000 0.513000 H 2.116000 -2.883000 -0.968000 C 4.199000 -3.161000 -0.529000 O 4.936000 -4.054000 -0.011000 O 4.637000 -2.398000 -1.446000 C 1.875000 1.210000 1.733000 H 1.465000 1.447000 2.753000 H 2.899000 0.764000 1.857000 C 2.030000 2.544000 0.990000 O 1.114000 3.419000 1.077000 O 3.092000 2.773000 0.342000 C -1.151000 1.584000 0.743000 H -2.210000 1.574000 0.422000 H -0.746000 2.489000 1.242000 N -0.426000 2.378000 -1.221000 H -1.018000 3.009000 -1.716000 H -0.186000 1.594000 -1.791000 H -0.929000 7.436000 0.306000 H -0.835000 7.674000 -1.482000 H -1.977000 6.438000 -0.789000 H -11.254000 0.628000 -3.696000 H -11.533000 -1.085000 -4.218000 H -4.562000 -2.873000 -3.544000 H 8.909000 -5.493000 -0.378000 H 8.821000 -0.830000 -0.893000 H 8.384000 3.303000 2.479000 H 8.145000 4.838000 1.533000 H -4.614000 -3.321000 -1.790000 H -11.266000 -2.338000 1.251000 H -10.636000 -0.361000 3.019000 H -7.016000 0.577000 5.207000 H -4.411000 -0.217000 5.310000 ______________________________ 126 Int2 C 7.857000 -5.026000 -0.361000 H 6.912000 -5.193000 -0.948000 C 7.572000 -5.322000 1.108000 H 7.095000 -6.346000 1.161000 O 6.680000 -4.389000 1.693000 H 5.967000 -4.226000 1.053000 C 8.839000 -5.315000 1.946000 H 8.578000 -5.346000 3.030000 H 9.462000 -6.204000 1.691000 H 9.428000 -4.388000 1.741000 C 8.361000 -3.591000 -0.570000 O 9.587000 -3.340000 -0.453000 N 7.451000 -2.629000 -0.911000 H 6.484000 -2.891000 -1.017000 C 7.754000 -1.230000 -1.115000 H 7.594000 -1.006000 -2.211000 C 6.874000 -0.290000 -0.288000 H 5.836000 -0.719000 -0.204000 H 7.283000 -0.225000 0.753000 C 6.814000 1.093000 -0.906000 H 7.100000 1.866000 -0.142000 H 7.545000 1.183000 -1.752000 C 5.409000 1.457000 -1.387000 H 4.709000 1.397000 -0.497000 H 5.418000 2.534000 -1.723000 N 4.955000 0.652000 -2.500000 H 5.355000 -0.272000 -2.487000 C 3.537000 0.644000 -2.747000 N 2.679000 1.573000 -2.390000 H 3.048000 2.319000 -1.840000 H 0.401000 2.016000 -0.946000 N 3.084000 -0.433000 -3.583000 H 3.524000 -1.306000 -3.345000 H 2.089000 -0.516000 -3.577000 C 8.192000 3.337000 1.988000 H 8.596000 2.870000 1.058000 C 6.679000 3.250000 2.010000 H 6.348000 2.177000 1.962000 H 6.275000 3.705000 2.955000 O 6.182000 3.979000 0.902000 H 5.297000 3.631000 0.705000 C -4.860000 -1.647000 -2.829000 H -5.936000 -1.350000 -2.768000 C -4.020000 -0.709000 -2.003000 H -2.961000 -1.071000 -1.964000 H -4.015000 0.310000 -2.469000 C -4.565000 -0.572000 -0.593000 O -3.791000 -0.730000 0.408000 O -5.786000 -0.283000 -0.407000 C -0.431000 7.282000 -0.066000 C 0.585000 6.190000 -0.266000 H 0.359000 5.320000 0.413000 H 0.538000 5.811000 -1.322000 C 2.000000 6.679000 -0.012000 O 2.281000 7.903000 0.036000 N 2.976000 5.735000 0.120000 H 2.742000 4.766000 0.205000 H 3.901000 6.012000 0.331000 C -11.234000 0.935000 -3.524000 H -12.251000 0.778000 -3.089000 C -10.186000 0.267000 -2.685000 H -9.166000 0.453000 -3.100000 H -10.201000 0.655000 -1.637000 S -10.522000 -1.474000 -2.680000 C -9.007000 -0.597000 1.834000 C -10.344000 -1.036000 1.947000 C -10.686000 -1.671000 0.717000 C -9.551000 -1.602000 -0.120000 N -8.536000 -0.943000 0.576000 H -7.612000 -0.785000 0.236000 C -4.944000 -1.507000 3.306000 C -5.504000 -1.773000 4.569000 C -6.814000 -1.201000 4.571000 C -7.010000 -0.603000 3.308000 N -5.858000 -0.799000 2.548000 H -5.697000 -0.490000 1.607000 C -8.206000 0.135000 2.845000 C -9.387000 -2.134000 -1.479000 H -3.969000 -1.763000 2.887000 H -8.864000 0.329000 3.735000 H -7.899000 1.134000 2.422000 H -9.620000 -3.231000 -1.486000 H -8.339000 -1.993000 -1.849000 N -0.952000 -0.661000 0.305000 C -0.413000 0.513000 0.939000 C 1.042000 0.269000 1.096000 C 1.315000 -0.973000 0.520000 C 0.052000 -1.513000 0.049000 H -0.094000 -2.484000 -0.445000 H -1.947000 -0.772000 0.112000 C 2.628000 -1.619000 0.373000 H 3.362000 -0.853000 -0.014000 H 2.998000 -1.944000 1.385000 C 2.633000 -2.808000 -0.566000 H 2.202000 -3.709000 -0.066000 H 2.027000 -2.583000 -1.481000 C 4.068000 -3.093000 -1.007000 O 4.685000 -4.102000 -0.552000 O 4.622000 -2.291000 -1.821000 C 1.974000 1.160000 1.779000 H 1.582000 1.391000 2.807000 H 2.974000 0.657000 1.877000 C 2.193000 2.517000 1.078000 O 1.246000 3.356000 1.058000 O 3.333000 2.766000 0.595000 C -1.115000 1.626000 1.233000 H -2.193000 1.713000 1.023000 H -0.592000 2.507000 1.657000 N -0.128000 2.717000 -1.428000 H 0.071000 3.590000 -0.975000 H 0.215000 2.766000 -2.366000 H -0.436000 7.620000 0.998000 H -0.188000 8.165000 -0.705000 H -1.450000 6.910000 -0.329000 H -11.038000 2.035000 -3.575000 H -11.229000 0.530000 -4.565000 H -4.539000 -1.626000 -3.898000 H 8.653000 -5.717000 -0.733000 H 8.838000 -1.047000 -0.873000 H 8.610000 2.805000 2.874000 H 8.518000 4.404000 2.013000 H -4.766000 -2.694000 -2.453000 H -11.640000 -2.117000 0.458000 H -10.983000 -0.914000 2.814000 H -7.530000 -1.221000 5.384000 H -5.031000 -2.309000 5.383000 ______________________________ 122 Int2+NH3 C -8.093000 -4.433000 -1.075000 H -7.205000 -4.828000 -0.508000 C -7.762000 -4.447000 -2.563000 H -7.391000 -5.485000 -2.818000 O -6.748000 -3.520000 -2.909000 H -6.058000 -3.571000 -2.226000 C -8.974000 -4.124000 -3.420000 H -8.659000 -3.960000 -4.478000 H -9.700000 -4.969000 -3.377000 H -9.472000 -3.197000 -3.043000 C -8.453000 -3.026000 -0.578000 O -9.631000 -2.607000 -0.694000 N -7.469000 -2.267000 -0.000000 H -6.558000 -2.670000 0.121000 C -7.668000 -0.932000 0.522000 H -7.945000 -1.019000 1.613000 C -6.439000 -0.031000 0.374000 H -5.492000 -0.642000 0.374000 H -6.490000 0.483000 -0.623000 C -6.376000 1.008000 1.475000 H -6.045000 1.992000 1.041000 H -7.392000 1.168000 1.920000 C -5.381000 0.655000 2.582000 H -4.339000 0.695000 2.144000 H -5.446000 1.459000 3.371000 N -5.641000 -0.619000 3.219000 H -5.954000 -1.307000 2.552000 C -4.599000 -1.116000 4.082000 N -3.812000 -0.380000 4.838000 H -3.957000 0.602000 4.764000 N -4.541000 -2.541000 4.215000 H -4.713000 -3.021000 3.350000 H -3.696000 -2.848000 4.648000 C -7.623000 4.238000 -1.465000 H -8.273000 3.886000 -0.630000 C -6.208000 3.731000 -1.277000 H -6.190000 2.606000 -1.279000 H -5.540000 4.098000 -2.101000 O -5.741000 4.206000 -0.027000 H -4.800000 3.975000 0.021000 C 4.815000 -2.892000 2.122000 H 5.920000 -2.722000 2.095000 C 4.091000 -1.574000 2.051000 H 2.987000 -1.743000 1.968000 H 4.277000 -0.985000 2.987000 C 4.571000 -0.741000 0.874000 O 3.735000 -0.323000 0.008000 O 5.801000 -0.449000 0.764000 C 1.270000 6.801000 1.448000 C 0.100000 5.862000 1.322000 H 0.275000 5.126000 0.489000 H -0.022000 5.271000 2.269000 C -1.198000 6.619000 1.102000 O -1.376000 7.773000 1.570000 N -2.184000 5.997000 0.398000 H -2.047000 5.089000 -0.000000 H -3.058000 6.441000 0.276000 C 11.378000 -1.135000 3.398000 H 12.327000 -1.100000 2.811000 C 10.198000 -1.335000 2.495000 H 9.245000 -1.325000 3.077000 H 10.136000 -0.522000 1.729000 S 10.387000 -2.902000 1.686000 C 8.831000 0.138000 -1.707000 C 10.082000 -0.316000 -2.179000 C 10.398000 -1.506000 -1.462000 C 9.335000 -1.750000 -0.565000 N 8.388000 -0.737000 -0.726000 H 7.517000 -0.682000 -0.243000 C 4.612000 0.452000 -2.944000 C 5.048000 0.824000 -4.229000 C 6.419000 1.206000 -4.108000 C 6.776000 1.056000 -2.751000 N 5.661000 0.595000 -2.054000 H 5.605000 0.391000 -1.073000 C 8.088000 1.349000 -2.133000 C 9.179000 -2.863000 0.379000 H 3.643000 0.094000 -2.592000 H 8.718000 1.895000 -2.888000 H 7.950000 2.032000 -1.247000 H 9.345000 -3.837000 -0.152000 H 8.152000 -2.878000 0.829000 N 0.923000 -0.527000 0.027000 C 0.541000 0.629000 -0.739000 C -0.927000 0.531000 -0.935000 C -1.354000 -0.624000 -0.274000 C -0.177000 -1.243000 0.307000 H -0.154000 -2.169000 0.898000 H 1.892000 -0.710000 0.275000 C -2.720000 -1.146000 -0.118000 H -3.111000 -0.854000 0.900000 H -3.397000 -0.658000 -0.873000 C -2.827000 -2.650000 -0.260000 H -2.636000 -2.961000 -1.317000 H -2.077000 -3.162000 0.394000 C -4.217000 -3.117000 0.166000 O -4.867000 -3.913000 -0.575000 O -4.706000 -2.687000 1.258000 C -1.703000 1.486000 -1.714000 H -1.219000 1.637000 -2.716000 H -2.748000 1.108000 -1.872000 C -1.797000 2.890000 -1.066000 O -0.733000 3.541000 -0.861000 O -2.946000 3.346000 -0.817000 C 1.384000 1.606000 -1.129000 H 2.465000 1.569000 -0.903000 H 0.986000 2.492000 -1.661000 H 1.460000 7.322000 0.479000 H 1.066000 7.578000 2.226000 H 2.188000 6.233000 1.733000 H 11.272000 -0.172000 3.956000 H 11.454000 -1.965000 4.143000 H 4.556000 -3.434000 3.063000 H -8.978000 -5.090000 -0.884000 H -8.546000 -0.464000 -0.008000 H -8.030000 3.858000 -2.431000 H -7.638000 5.353000 -1.474000 H 4.540000 -3.540000 1.255000 H 11.290000 -2.113000 -1.569000 H 10.681000 0.157000 -2.950000 H 7.071000 1.546000 -4.904000 H 4.455000 0.821000 -5.136000 ______________________________ 122 TS3 C -8.278888 -3.398084 -2.250237 H -7.185266 -3.549563 -2.459389 C -8.648121 -1.961194 -2.606979 H -8.287978 -1.767928 -3.660875 O -8.045136 -1.012163 -1.746193 H -7.106836 -1.254367 -1.648516 C -10.149582 -1.734138 -2.538204 H -10.371835 -0.642765 -2.605208 H -10.648148 -2.266295 -3.381608 H -10.551496 -2.126632 -1.572934 C -8.569489 -3.713015 -0.776196 O -9.655354 -4.265362 -0.466354 N -7.608128 -3.428559 0.157558 H -6.782077 -2.921399 -0.127717 C -7.774220 -3.606549 1.582963 H -6.942270 -4.283429 1.933380 C -7.716194 -2.296376 2.373653 H -6.908141 -1.635306 1.951233 H -8.686962 -1.749399 2.245227 C -7.471264 -2.561830 3.843609 H -8.183910 -1.952832 4.460790 H -7.666569 -3.640227 4.084883 C -6.060493 -2.184844 4.298561 H -5.946887 -1.064846 4.194603 H -5.977698 -2.428339 5.398008 N -5.009446 -2.896298 3.604084 H -5.234799 -3.041580 2.631137 C -3.678225 -2.365905 3.804231 N -3.211984 -1.915690 4.950928 H -3.861461 -1.943585 5.705072 N -2.791952 -2.489037 2.695466 H -3.241916 -2.371299 1.802646 H -1.967885 -1.932694 2.785695 C -1.328931 5.463887 1.969061 H -1.109845 6.551715 2.083167 C -0.491097 4.652639 2.930975 H -0.624838 5.006917 3.988705 H -0.780448 3.567662 2.872193 O 0.893313 4.785839 2.678363 H 1.028914 4.609364 1.732734 C 4.856553 -4.371860 0.139302 H 5.945608 -4.138979 0.034415 C 4.256775 -3.541322 1.241737 H 3.146930 -3.682023 1.281975 H 4.674828 -3.855849 2.233171 C 4.568635 -2.069275 1.054209 O 3.700833 -1.186273 1.348364 O 5.698902 -1.710921 0.595570 C -0.337372 5.404116 -4.654944 C 1.003139 6.087319 -4.722691 H 1.796826 5.344985 -5.000068 H 0.992701 6.888940 -5.506217 C 1.379481 6.741001 -3.403930 O 1.592461 7.979184 -3.352196 N 1.547596 5.947740 -2.308436 H 1.212411 5.001925 -2.305098 H 1.660123 6.368001 -1.417076 C 11.470031 -4.201684 2.141894 H 11.484282 -3.635201 3.105227 C 10.326112 -3.756660 1.279810 H 10.316665 -4.321502 0.316004 H 9.350242 -3.949910 1.791156 S 10.496799 -2.022170 0.958223 C 7.699502 1.584251 -0.126166 C 8.844836 1.880418 -0.897798 C 9.592585 0.672813 -1.026258 C 8.886656 -0.333022 -0.329479 N 7.752112 0.244924 0.237092 H 7.035703 -0.264300 0.711685 C 3.324274 1.202860 -0.808259 C 3.264946 2.549465 -1.326870 C 4.473440 3.180164 -0.988797 C 5.290031 2.213860 -0.310098 N 4.616528 1.025277 -0.255927 H 4.899714 0.175569 0.210605 C 6.618615 2.506259 0.285234 C 9.184422 -1.766383 -0.223906 H 2.800928 0.322151 -1.201254 H 6.913305 3.547807 -0.021812 H 6.518008 2.500587 1.408871 H 9.522864 -2.150863 -1.218401 H 8.275025 -2.349842 0.085306 N 0.901727 -0.757934 0.752552 C 0.889380 0.637396 0.510895 C -0.435967 0.981070 0.053372 C -1.206956 -0.215751 0.069669 C -0.337080 -1.263088 0.498225 H -0.572280 -2.323179 0.632288 H 1.718416 -1.255350 1.052919 C -2.650041 -0.352335 -0.191387 H -3.198716 -0.236459 0.788101 H -2.991616 0.486759 -0.856954 C -3.063384 -1.668532 -0.820883 H -2.902073 -1.633804 -1.926833 H -2.450416 -2.512307 -0.411358 C -4.525345 -1.991121 -0.533461 O -5.319869 -2.237627 -1.492961 O -4.932308 -2.048905 0.671994 C -0.950503 2.317697 -0.266747 H -1.849110 2.220017 -0.935244 H -1.284751 2.806519 0.692777 C 0.033875 3.260450 -0.952608 O 0.196838 3.212594 -2.206170 O 0.661747 4.118848 -0.251282 C 1.990472 1.467203 0.783225 H 2.751604 1.105725 1.501634 H 1.844921 2.561645 0.674986 H -0.318896 4.548510 -3.928706 H -1.129913 6.123030 -4.335104 H -0.610560 5.004387 -5.661018 H 11.373271 -5.290956 2.375926 H 12.446226 -4.038746 1.623758 H 4.737332 -5.461828 0.354151 H -8.881285 -4.105278 -2.871725 H -8.756434 -4.120531 1.780422 H -2.413063 5.289538 2.160311 H -1.084864 5.163991 0.916284 H 4.360036 -4.146942 -0.835409 H 10.529014 0.542702 -1.557677 H 9.096110 2.847265 -1.317644 H 4.757712 4.208958 -1.185648 H 2.388671 2.990396 -1.820079 ______________________________ 122 Int3 C -8.252416 -4.224921 -1.197109 H -7.472196 -4.723217 -0.561949 C -7.850247 -4.358496 -2.662277 H -7.613625 -5.448320 -2.851630 O -6.707663 -3.593949 -2.998083 H -6.065761 -3.678866 -2.272524 C -8.968770 -3.919753 -3.592927 H -8.583736 -3.836523 -4.636599 H -9.797407 -4.665525 -3.563059 H -9.362433 -2.924721 -3.271127 C -8.413344 -2.756688 -0.773718 O -9.527827 -2.192806 -0.922330 N -7.333843 -2.108249 -0.243614 H -6.480746 -2.623045 -0.092184 C -7.356446 -0.741966 0.235287 H -7.644689 -0.755530 1.327485 C -6.020296 -0.016907 0.064718 H -5.165017 -0.742683 0.173612 H -5.965675 0.397771 -0.976400 C -5.870052 1.109177 1.067533 H -5.405768 2.000551 0.560728 H -6.875807 1.430520 1.446737 C -4.965102 0.750054 2.248330 H -3.915690 0.604751 1.853573 H -4.946297 1.637021 2.944807 N -5.418957 -0.404683 2.997585 H -5.751989 -1.129130 2.380649 C -4.497539 -0.900937 3.991561 N -3.786180 -0.153773 4.810226 H -3.887371 0.827396 4.671459 N -4.497568 -2.319273 4.183251 H -4.634851 -2.832388 3.329556 H -3.696461 -2.636285 4.686090 C -6.791306 4.309620 -1.965456 H -7.416772 4.091486 -1.067866 C -5.446480 3.621032 -1.844640 H -5.580974 2.505642 -1.779207 H -4.805741 3.850878 -2.738979 O -4.822876 4.093066 -0.664384 H -3.927307 3.716685 -0.649458 C 4.867413 -4.102591 1.458358 H 5.814266 -3.980884 0.877851 C 4.645424 -2.902464 2.340231 H 3.645476 -2.963239 2.840850 H 5.427346 -2.865109 3.143746 C 4.727807 -1.610506 1.557823 O 3.918490 -0.658099 1.788082 O 5.610524 -1.452625 0.649404 C 2.451828 5.910202 0.510958 C 1.075612 5.408446 0.172053 H 1.121109 4.348720 -0.212149 H 0.429541 5.402638 1.089600 C 0.400184 6.278883 -0.872496 O 0.835760 7.422609 -1.168666 N -0.739344 5.793576 -1.444383 H -0.985756 4.824377 -1.331260 H -1.151913 6.298285 -2.185998 C 11.636747 -3.086744 2.419071 H 11.654824 -2.185090 3.079593 C 10.442401 -3.057518 1.511906 H 10.425329 -3.959883 0.852604 H 9.495278 -3.058178 2.107296 S 10.529096 -1.588563 0.524699 C 7.413163 1.386405 -1.205328 C 8.398095 1.456788 -2.214417 C 9.199409 0.283838 -2.104732 C 8.681245 -0.476399 -1.029539 N 7.611007 0.218645 -0.476568 H 7.001553 -0.143793 0.229584 C 2.907339 0.921358 -1.017533 C 2.868277 2.022799 -2.064100 C 4.100747 2.607738 -2.124990 C 4.978953 1.930325 -1.153245 N 4.315811 0.953761 -0.540374 H 4.637886 0.303651 0.184646 C 6.374094 2.387457 -0.891970 C 9.116437 -1.793077 -0.545227 H 2.728289 -0.091023 -1.486037 H 6.564373 3.300754 -1.522720 H 6.446569 2.699947 0.189497 H 9.415434 -2.428432 -1.415363 H 8.292481 -2.318786 0.005679 N 1.058660 -1.027090 0.961912 C 0.866273 0.092735 0.143371 C -0.397286 -0.014113 -0.478440 C -0.997055 -1.234023 0.018555 C -0.069909 -1.822619 0.897513 H -0.148591 -2.746166 1.469723 H 1.860619 -1.164573 1.531590 C -2.355947 -1.703104 -0.291834 H -3.084507 -0.973069 0.164823 H -2.517857 -1.674376 -1.404514 C -2.681786 -3.094756 0.214951 H -2.224997 -3.865878 -0.453348 H -2.273535 -3.237152 1.247978 C -4.191475 -3.293499 0.272981 O -4.799092 -3.925690 -0.643804 O -4.841155 -2.808879 1.255772 C -1.014096 0.825928 -1.515984 H -0.553330 0.550441 -2.506834 H -2.109620 0.576180 -1.570534 C -0.906199 2.339196 -1.380519 O 0.170403 2.941509 -1.716986 O -1.912457 3.016388 -1.018561 C 1.862849 1.177943 0.090618 H 2.379776 1.279472 1.084998 H 1.324274 2.144027 -0.135288 H 3.117212 5.863437 -0.384207 H 2.408487 6.974396 0.849243 H 2.898855 5.288575 1.324265 H 11.603033 -3.996489 3.068044 H 12.585036 -3.109510 1.828775 H 4.933254 -5.033906 2.070163 H -9.238070 -4.728376 -1.034674 H -8.164861 -0.180592 -0.315350 H -7.318783 3.941695 -2.877345 H -6.655915 5.413913 -2.039723 H 4.027149 -4.213247 0.731603 H 10.048184 0.015377 -2.723181 H 8.517229 2.258935 -2.934855 H 4.434618 3.437728 -2.742923 H 1.920338 2.278933 -2.568307 ______________________________ 122 TS4 C -8.292860 -3.976098 -1.407205 H -7.633826 -4.507810 -0.667963 C -7.762888 -4.244549 -2.811318 H -7.645068 -5.364472 -2.922278 O -6.504021 -3.644278 -3.056867 H -5.959309 -3.751932 -2.256917 C -8.715355 -3.733254 -3.880574 H -8.217721 -3.761599 -4.878519 H -9.628818 -4.372180 -3.904353 H -9.012564 -2.681041 -3.652888 C -8.337595 -2.476046 -1.079775 O -9.370038 -1.816484 -1.363509 N -7.250339 -1.902001 -0.480531 H -6.481897 -2.491033 -0.206765 C -7.191432 -0.518380 -0.060055 H -7.628209 -0.446883 0.979536 C -5.782431 0.072330 -0.066972 H -5.017877 -0.716006 0.184534 H -5.545884 0.431102 -1.103432 C -5.675354 1.230657 0.903787 H -5.044953 2.042084 0.444590 H -6.689116 1.669354 1.097179 C -5.018835 0.862183 2.236400 H -3.920099 0.674072 2.046500 H -5.093027 1.762518 2.911671 N -5.639876 -0.257543 2.912722 H -5.918541 -0.974531 2.260167 C -4.916700 -0.783376 4.044587 N -4.263299 -0.061667 4.932342 H -4.258300 0.917008 4.750754 N -5.069296 -2.185866 4.279360 H -5.141815 -2.723534 3.433565 H -4.370667 -2.547721 4.893607 C -6.617606 4.503540 -2.323914 H -7.242495 4.513888 -1.398992 C -5.371640 3.668813 -2.104859 H -5.649323 2.603963 -1.867384 H -4.732586 3.671767 -3.029108 O -4.657729 4.224152 -1.016771 H -3.809983 3.750251 -0.960904 C 4.975445 -4.261439 0.350928 H 5.246536 -4.044875 -0.710448 C 5.573457 -3.230996 1.268515 H 5.334040 -3.473761 2.337120 H 6.691064 -3.215971 1.168895 C 5.058599 -1.836903 0.996225 O 4.059742 -1.679972 0.195109 O 5.601637 -0.833996 1.542236 C 2.818244 5.819259 -0.489263 C 1.332487 5.599302 -0.595582 H 1.059714 4.593599 -0.163874 H 0.782797 6.384327 -0.012633 C 0.861514 5.706172 -2.035988 O 1.348376 6.564875 -2.820090 N -0.137533 4.879832 -2.443012 H -0.468797 4.130718 -1.857404 H -0.449951 4.922471 -3.378949 C 11.823638 -3.459438 0.844654 H 11.950103 -2.909930 1.809887 C 10.490131 -3.151556 0.229680 H 10.367620 -3.700031 -0.736688 H 9.661229 -3.474602 0.906802 S 10.381522 -1.404872 -0.053131 C 7.164739 1.942752 -0.830549 C 8.153585 2.231346 -1.794788 C 8.945015 1.055520 -1.952852 C 8.418811 0.076418 -1.081543 N 7.344272 0.636139 -0.391710 H 6.776324 0.154536 0.271608 C 3.024535 0.815555 0.276705 C 2.730937 1.411952 -1.042791 C 3.806572 2.217455 -1.407857 C 4.760446 2.193732 -0.326917 N 4.257694 1.473612 0.704966 H 4.782300 1.123339 1.480981 C 6.098248 2.848760 -0.342780 C 8.833334 -1.324665 -0.930860 H 3.462236 -0.394027 0.131020 H 6.043761 3.739066 -1.029556 H 6.363388 3.226282 0.683933 H 8.969985 -1.780895 -1.944494 H 8.066336 -1.930624 -0.382709 N 1.135514 -1.623449 0.814698 C 0.859557 -0.251469 0.885964 C -0.519019 -0.060197 0.653480 C -1.090135 -1.369882 0.431611 C -0.039026 -2.295690 0.507281 H -0.062787 -3.377506 0.380805 H 2.044008 -2.012555 0.777972 C -2.515640 -1.666860 0.227295 H -3.109344 -1.139917 1.028935 H -2.847163 -1.242010 -0.759467 C -2.856741 -3.142829 0.278437 H -2.479599 -3.662986 -0.637298 H -2.371620 -3.616634 1.170902 C -4.361788 -3.337799 0.396291 O -4.983281 -4.048515 -0.453098 O -4.994754 -2.773177 1.346460 C -1.272438 1.199579 0.697104 H -2.370191 0.975647 0.598297 H -1.112541 1.690773 1.696672 C -0.916438 2.240992 -0.359887 O 0.294178 2.586563 -0.556085 O -1.848911 2.814727 -1.002327 C 1.865793 0.764531 1.258081 H 2.262164 0.553298 2.288150 H 1.346930 1.767920 1.258416 H 3.370331 4.957546 -0.939871 H 3.118196 6.749855 -1.029388 H 3.116532 5.908392 0.582528 H 11.907076 -4.554668 1.049476 H 12.655462 -3.164566 0.159125 H 5.342999 -5.282454 0.615998 H -9.336853 -4.367358 -1.323016 H -7.856081 0.089087 -0.738478 H -7.213232 4.072857 -3.163079 H -6.340991 5.555861 -2.572106 H 3.861142 -4.245578 0.425866 H 9.791939 0.927022 -2.616948 H 8.277364 3.171510 -2.319868 H 3.924716 2.803205 -2.316449 H 1.777016 1.256675 -1.562773 ______________________________ 122 Int4 C -8.097540 -4.083262 -0.727632 H -7.320519 -4.549887 -0.063043 C -7.718835 -4.361578 -2.178992 H -7.548676 -5.476073 -2.274069 O -6.532999 -3.698195 -2.576695 H -5.895387 -3.767606 -1.844008 C -8.813564 -3.939012 -3.144491 H -8.433568 -3.983956 -4.192623 H -9.689244 -4.621006 -3.039832 H -9.136968 -2.893586 -2.920605 C -8.204888 -2.579657 -0.436237 O -9.279487 -1.975020 -0.684868 N -7.127780 -1.944559 0.118944 H -6.304193 -2.481562 0.332760 C -7.079376 -0.532560 0.431580 H -7.311662 -0.410984 1.529682 C -5.729007 0.116597 0.116465 H -4.895071 -0.634195 0.220381 H -5.732044 0.452272 -0.953665 C -5.461721 1.306066 1.016880 H -4.988925 2.131104 0.415140 H -6.423155 1.707542 1.429339 C -4.500770 0.989366 2.166003 H -3.484109 0.767983 1.720673 H -4.400742 1.920909 2.794560 N -4.955399 -0.088148 3.021534 H -5.355636 -0.837235 2.478318 C -4.003809 -0.558332 3.998205 N -3.173280 0.199001 4.682854 H -3.202949 1.167695 4.452994 N -4.104238 -1.946499 4.338405 H -4.328661 -2.527113 3.550119 H -3.296794 -2.277056 4.821465 C -6.537040 4.354042 -2.118391 H -7.087783 4.182809 -1.163653 C -5.192671 3.653011 -2.079350 H -5.334380 2.543584 -1.959060 H -4.627742 3.838118 -3.032983 O -4.469960 4.160144 -0.974671 H -3.567924 3.797968 -1.033879 C 5.133440 -4.039248 1.310710 H 4.891762 -3.176252 1.977901 C 4.370089 -3.937522 0.014580 H 4.532820 -4.853323 -0.613111 H 3.267025 -3.846280 0.209670 C 4.824305 -2.757362 -0.786100 O 3.852225 -2.181992 -1.533632 O 5.961504 -2.269880 -0.859212 C 2.837106 5.935425 -0.177385 C 1.640160 5.690744 0.704466 H 1.416138 4.587564 0.752435 H 1.841567 6.057525 1.742981 C 0.433149 6.447026 0.174710 O 0.200567 7.625407 0.547729 N -0.345016 5.830911 -0.761776 H -0.269077 4.835593 -0.899344 H -1.214363 6.241987 -0.999621 C 11.955870 -3.093563 1.892736 H 11.519012 -3.372132 2.883401 C 10.875139 -2.703384 0.925237 H 11.318621 -2.421252 -0.061251 H 10.182987 -3.562993 0.747407 S 9.966531 -1.332532 1.587691 C 6.415662 1.729781 0.488982 C 7.531445 2.443225 0.975634 C 8.647553 1.552643 0.961525 C 8.192149 0.313511 0.470014 N 6.821375 0.429036 0.213453 H 6.260602 -0.261288 -0.225627 C 2.583685 1.077060 -2.179871 C 3.767282 0.748737 -2.875332 C 4.862532 1.129456 -2.041231 C 4.322231 1.669775 -0.854909 N 2.930425 1.627616 -0.954650 H 2.258675 2.007268 -0.313038 C 5.029660 2.228360 0.322061 C 8.955834 -0.908595 0.182262 H 4.168537 -1.342674 -1.931008 H 5.073289 3.351350 0.224586 H 4.452519 2.002989 1.264754 H 9.625401 -0.734488 -0.698789 H 8.279006 -1.767572 -0.069010 N 0.831461 -1.535054 -2.037200 C 0.495660 -0.181920 -1.844670 C -0.570425 -0.112217 -0.933507 C -0.891199 -1.479147 -0.559610 C 0.013529 -2.313965 -1.224382 H 0.094671 -3.399399 -1.206673 H 1.698472 -1.830545 -2.404442 C -1.985477 -1.894092 0.332180 H -1.591235 -2.022509 1.377334 H -2.753455 -1.071564 0.384754 C -2.667496 -3.174647 -0.106308 H -2.734902 -3.213605 -1.224132 H -2.072495 -4.063161 0.224365 C -4.074399 -3.302693 0.458098 O -4.894358 -4.104681 -0.092939 O -4.441026 -2.597740 1.451511 C -1.303685 1.035040 -0.380689 H -2.371164 0.979592 -0.738950 H -1.323147 0.926909 0.740076 C -0.786648 2.434306 -0.679425 O 0.351942 2.825190 -0.261507 O -1.542913 3.240574 -1.306973 C 1.174829 0.893202 -2.607225 H 0.602040 1.855136 -2.459921 H 1.167295 0.653921 -3.705890 H 2.646327 5.553469 -1.209755 H 3.067403 7.026389 -0.237575 H 3.730576 5.405011 0.233879 H 12.522970 -3.972418 1.499242 H 12.672055 -2.250631 2.048355 H 4.856472 -4.983950 1.837567 H -9.096820 -4.536661 -0.511073 H -7.894029 -0.005935 -0.143099 H -7.142337 3.956007 -2.966472 H -6.397194 5.452824 -2.250354 H 6.233876 -4.037180 1.120654 H 9.661017 1.777631 1.277129 H 7.533085 3.479030 1.296590 H 5.915199 1.051974 -2.292400 H 3.826917 0.325263 -3.870989 ______________________________ 122 Int4' C -7.811966 -4.371498 0.089368 H -6.738094 -4.618106 -0.137394 C -8.607524 -4.410573 -1.210460 H -8.415711 -5.415032 -1.695198 O -8.225101 -3.400614 -2.127690 H -7.257321 -3.318833 -2.094562 C -10.098361 -4.249764 -0.965253 H -10.628504 -4.086428 -1.932790 H -10.498707 -5.168714 -0.475126 H -10.283054 -3.373415 -0.297790 C -7.888487 -3.002599 0.780465 O -8.786305 -2.787142 1.632819 N -6.978532 -2.042461 0.420584 H -6.209677 -2.323486 -0.167781 C -6.866798 -0.738744 1.036774 H -7.643298 -0.645596 1.847412 C -5.475925 -0.446251 1.607661 H -4.687060 -0.859140 0.916065 H -5.341079 0.666295 1.642885 C -5.293321 -1.020438 2.994489 H -5.781333 -0.348781 3.749804 H -5.799937 -2.018882 3.065182 C -3.813029 -1.147815 3.367674 H -3.286688 -0.202412 3.045696 H -3.732236 -1.205714 4.492326 N -3.177515 -2.334194 2.837468 H -3.718666 -2.761841 2.102755 C -1.772829 -2.227741 2.531559 N -0.883620 -1.602833 3.280581 H -1.262617 -1.155076 4.085552 N -1.320733 -2.995706 1.421838 H -1.982911 -3.047530 0.665449 H -0.396012 -2.767220 1.128462 C -6.466037 4.008581 -1.787055 H -6.709995 4.592230 -0.868038 C -4.986868 3.683997 -1.825639 H -4.695963 3.070481 -0.929820 H -4.739776 3.095279 -2.751096 O -4.275020 4.906659 -1.830377 H -3.329262 4.679107 -1.786369 C 5.434904 -3.906518 1.970069 H 5.253388 -4.318659 2.992465 C 4.129191 -3.597864 1.280323 H 4.314599 -3.254867 0.226673 H 3.480649 -4.512293 1.233186 C 3.382424 -2.499493 1.973940 O 2.041974 -2.674705 1.990556 O 3.847052 -1.480638 2.504938 C 2.885882 5.912962 -0.044272 C 1.943083 6.924813 0.550908 H 1.411823 6.477321 1.432742 H 2.511688 7.822747 0.910624 C 0.900871 7.411702 -0.442174 O 0.773392 8.646518 -0.661172 N 0.117103 6.499738 -1.066703 H 0.191166 5.512598 -0.891650 H -0.603115 6.795769 -1.677650 C 12.237730 -2.771255 2.420422 H 12.634579 -1.993328 3.118635 C 10.737633 -2.811506 2.464577 H 10.346113 -3.586014 1.759591 H 10.384158 -3.083210 3.488990 S 10.121171 -1.213443 2.015556 C 6.068654 0.996759 0.559875 C 7.266678 1.460387 -0.020027 C 8.312393 0.583236 0.397491 C 7.732164 -0.396794 1.227324 N 6.362389 -0.129528 1.324528 H 5.701583 -0.652671 1.848349 C 2.668468 1.630891 -2.632653 C 3.834077 1.041504 -3.166207 C 4.772249 0.921776 -2.096795 C 4.157456 1.438768 -0.938591 N 2.872089 1.862178 -1.278643 H 2.198937 2.307431 -0.683370 C 4.702094 1.564610 0.435078 C 8.378850 -1.545633 1.879679 H 1.592537 -1.928791 2.434925 H 4.754573 2.654840 0.717803 H 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