784
ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 1.
         N            46.848000           21.318000           47.358000
         H            47.713000           21.817000           47.211000
         C            46.044000           20.959000           46.181000
         H            45.011000           21.273000           46.351000
         C            46.577000           21.719000           44.953000
         H            47.630000           21.476000           44.804000
         H            46.035000           21.380000           44.070000
         C            46.432000           23.210000           45.028000
         C            47.380000           24.075000           45.456000
         H            48.374000           23.799000           45.786000
         N            46.871000           25.359000           45.452000
         H            47.353000           26.169000           45.839000
         C            45.569000           25.391000           45.013000
         C            44.636000           26.428000           44.870000
         H            44.915000           27.440000           45.123000
         C            43.347000           26.128000           44.399000
         H            42.614000           26.914000           44.278000
         C            43.019000           24.801000           44.071000
         H            42.033000           24.571000           43.690000
         C            43.963000           23.768000           44.226000
         H            43.692000           22.757000           43.969000
         C            45.262000           24.031000           44.712000
         C            46.033000           19.434000           45.948000
         O            47.009000           18.743000           46.249000
         N            50.951000           38.998000           37.292000
         H            50.310000           39.564000           36.748000
         C            50.516000           37.678000           37.754000
         H            50.678000           37.626000           38.831000
         C            49.014000           37.489000           37.487000
         H            48.833000           37.575000           36.414000
         H            48.735000           36.477000           37.787000
         C            48.111000           38.458000           38.235000
         C            48.242000           38.624000           39.630000
         H            48.980000           38.061000           40.182000
         C            47.416000           39.529000           40.318000
         H            47.531000           39.662000           41.384000
         C            46.440000           40.261000           39.622000
         H            45.802000           40.954000           40.153000
         C            46.291000           40.084000           38.236000
         H            45.532000           40.635000           37.701000
         C            47.128000           39.190000           37.543000
         H            47.015000           39.075000           36.475000
         C            51.355000           36.546000           37.149000
         O            51.694000           35.605000           37.863000
         N            56.739000           31.213000           42.188000
         H            56.038000           31.851000           41.830000
         C            56.294000           30.002000           42.887000
         H            56.882000           29.914000           43.801000
         C            54.823000           30.160000           43.304000
         H            54.237000           30.512000           42.453000
         H            54.434000           29.180000           43.585000
         C            54.606000           31.072000           44.482000
         C            53.885000           32.217000           44.487000
         H            53.374000           32.624000           43.624000
         N            53.919000           32.789000           45.748000
         H            53.461000           33.660000           45.999000
         C            54.689000           32.049000           46.615000
         C            55.045000           32.223000           47.960000
         H            54.677000           33.076000           48.510000
         C            55.896000           31.288000           48.570000
         H            56.199000           31.420000           49.600000
         C            56.361000           30.184000           47.834000
         H            57.032000           29.477000           48.298000
         C            55.976000           30.005000           46.491000
         H            56.343000           29.152000           45.941000
         C            55.139000           30.939000           45.839000
         C            56.558000           28.697000           42.106000
         O            56.663000           27.633000           42.720000
         N            43.950000           46.876000           55.149000
         H            42.972000           47.151000           55.125000
         C            44.347000           45.749000           54.299000
         H            45.421000           45.582000           54.404000
         C            43.606000           44.469000           54.740000
         H            42.557000           44.589000           54.476000
         H            43.993000           43.628000           54.162000
         C            43.685000           44.112000           56.241000
         H            43.270000           44.931000           56.830000
         C            42.834000           42.863000           56.512000
         H            43.215000           42.015000           55.941000
         H            42.862000           42.620000           57.575000
         H            41.799000           43.051000           56.228000
         C            45.124000           43.855000           56.711000
         H            45.556000           43.029000           56.151000
         H            45.738000           44.743000           56.567000
         H            45.126000           43.605000           57.772000
         C            44.074000           46.070000           52.819000
         O            43.293000           46.978000           52.498000
         N            44.301000           43.241000           50.046000
         H            44.402000           43.098000           51.038000
         C            44.055000           42.049000           49.227000
         H            43.289000           42.279000           48.487000
         C            45.368000           41.685000           48.510000
         H            46.125000           41.391000           49.239000
         H            45.195000           40.861000           47.820000
         H            45.736000           42.535000           47.935000
         C            43.565000           40.860000           50.072000
         O            43.682000           40.897000           51.298000
         N            43.059000           39.801000           49.430000
         H            42.976000           39.852000           48.419000
         C            42.939000           38.479000           50.059000
         H            43.830000           38.339000           50.677000
         C            41.732000           38.410000           51.021000
         H            41.656000           37.389000           51.395000
         H            41.969000           39.026000           51.889000
         C            40.362000           38.833000           50.522000
         N            39.548000           39.739000           51.157000
         H            39.781000           40.273000           51.991000
         C            38.371000           39.770000           50.520000
         H            37.545000           40.404000           50.822000
         N            38.348000           38.900000           49.488000
         C            39.619000           38.300000           49.496000
         H            39.936000           37.510000           48.836000
         C            42.916000           37.288000           49.073000
         O            42.207000           37.286000           48.060000
         N            43.628000           36.226000           49.451000
         H            44.355000           36.385000           50.145000
         C            43.515000           34.861000           48.943000
         H            42.575000           34.759000           48.406000
         C            44.676000           34.599000           47.979000
         H            44.563000           33.623000           47.506000
         H            44.690000           35.364000           47.205000
         H            45.617000           34.627000           48.526000
         C            43.495000           33.845000           50.099000
         O            43.842000           34.175000           51.237000
         N            43.082000           32.607000           49.808000
         H            42.887000           32.388000           48.842000
         C            42.705000           31.608000           50.817000
         H            43.147000           31.877000           51.778000
         C            41.173000           31.636000           50.978000
         H            40.712000           31.326000           50.038000
         H            40.876000           30.915000           51.740000
         C            40.628000           32.994000           51.383000
         C            39.909000           33.775000           50.458000
         H            39.718000           33.397000           49.463000
         C            39.452000           35.054000           50.820000
         H            38.903000           35.652000           50.106000
         C            39.711000           35.560000           52.105000
         H            39.366000           36.548000           52.379000
         C            40.421000           34.779000           53.033000
         H            40.621000           35.164000           54.023000
         C            40.878000           33.498000           52.674000
         H            41.435000           32.908000           53.388000
         C            43.215000           30.199000           50.477000
         O            43.741000           29.960000           49.390000
         N            43.062000           29.265000           51.420000
         H            42.614000           29.542000           52.290000
         C            43.586000           27.900000           51.338000
         H            44.672000           27.981000           51.349000
         C            43.147000           27.152000           52.602000
         H            42.059000           27.077000           52.629000
         H            43.574000           26.148000           52.606000
         H            43.488000           27.678000           53.492000
         C            43.146000           27.123000           50.070000
         O            42.011000           27.324000           49.614000
         N            43.996000           26.209000           49.547000
         C            45.389000           26.037000           49.948000
         H            45.436000           25.636000           50.960000
         H            45.927000           26.985000           49.895000
         C            46.020000           25.047000           48.972000
         H            46.744000           24.399000           49.466000
         H            46.493000           25.594000           48.160000
         C            44.828000           24.264000           48.439000
         H            44.609000           23.438000           49.114000
         H            45.010000           23.878000           47.440000
         C            43.684000           25.284000           48.456000
         H            43.708000           25.851000           47.525000
         C            42.333000           24.568000           48.565000
         O            41.756000           24.432000           49.646000
         N            42.104000           29.409000           47.002000
         H            42.341000           29.427000           47.987000
         C            43.144000           29.857000           46.056000
         H            44.066000           30.021000           46.611000
         H            43.302000           29.072000           45.319000
         C            42.845000           31.139000           45.261000
         O            43.781000           31.855000           44.912000
         N            41.573000           31.439000           44.974000
         H            40.876000           30.765000           45.258000
         C            41.108000           32.678000           44.338000
         H            41.423000           32.683000           43.295000
         C            39.573000           32.774000           44.399000
         H            39.273000           32.773000           45.447000
         H            39.288000           33.747000           43.993000
         C            38.734000           31.719000           43.661000
         O            37.497000           31.840000           43.766000
         O            39.231000           30.811000           42.943000
         C            41.714000           33.914000           45.033000
         O            41.941000           33.905000           46.242000
         N            41.958000           34.995000           44.296000
         H            41.653000           34.997000           43.324000
         C            42.773000           36.132000           44.754000
         H            42.877000           36.113000           45.839000
         C            44.178000           36.010000           44.147000
         H            44.096000           35.968000           43.060000
         H            44.759000           36.894000           44.413000
         O            44.869000           34.858000           44.608000
         H            44.279000           34.089000           44.603000
         C            42.159000           37.487000           44.368000
         O            41.946000           37.774000           43.187000
         N            41.898000           38.346000           45.360000
         H            42.099000           38.059000           46.314000
         C            41.214000           39.635000           45.184000
         H            41.055000           39.808000           44.123000
         C            39.843000           39.588000           45.881000
         H            40.001000           39.548000           46.959000
         H            39.301000           40.508000           45.658000
         C            38.962000           38.431000           45.497000
         N            38.113000           37.750000           46.372000
         C            37.567000           36.772000           45.630000
         H            36.865000           36.043000           45.999000
         N            38.003000           36.813000           44.363000
         H            37.753000           36.160000           43.633000
         C            38.877000           37.865000           44.258000
         H            39.433000           38.163000           43.384000
         C            42.033000           40.818000           45.722000
         O            42.818000           40.655000           46.658000
         N            41.799000           42.016000           45.169000
         H            41.088000           42.073000           44.454000
         C            42.593000           43.225000           45.430000
         H            43.170000           43.092000           46.346000
         C            43.590000           43.428000           44.275000
         H            43.040000           43.524000           43.339000
         H            44.125000           44.367000           44.435000
         C            44.610000           42.310000           44.140000
         C            44.343000           41.197000           43.318000
         H            43.424000           41.148000           42.752000
         C            45.257000           40.130000           43.254000
         H            45.038000           39.270000           42.637000
         C            46.449000           40.178000           43.998000
         H            47.148000           39.354000           43.953000
         C            46.730000           41.297000           44.802000
         H            47.646000           41.338000           45.373000
         C            45.810000           42.360000           44.875000
         H            46.022000           43.211000           45.506000
         C            41.700000           44.461000           45.628000
         O            40.692000           44.635000           44.940000
         N            52.984000           43.395000           41.636000
         H            53.302000           44.186000           41.098000
         C            53.722000           42.126000           41.534000
         H            53.007000           41.340000           41.287000
         C            54.755000           42.188000           40.392000
         H            55.258000           41.221000           40.332000
         H            54.229000           42.321000           39.448000
         C            55.814000           43.271000           40.499000
         C            56.978000           43.054000           41.263000
         H            57.120000           42.119000           41.787000
         C            57.964000           44.052000           41.349000
         H            58.855000           43.886000           41.939000
         C            57.797000           45.264000           40.658000
         H            58.557000           46.029000           40.719000
         C            56.646000           45.478000           39.881000
         H            56.530000           46.405000           39.340000
         C            55.654000           44.486000           39.803000
         H            54.776000           44.655000           39.196000
         C            54.369000           41.711000           42.866000
         O            54.418000           40.521000           43.174000
         N            54.815000           42.686000           43.669000
         H            54.730000           43.641000           43.348000
         C            55.371000           42.468000           45.005000
         H            56.115000           41.672000           44.946000
         C            56.049000           43.789000           45.451000
         H            56.457000           44.284000           44.567000
         H            55.289000           44.453000           45.859000
         C            57.201000           43.713000           46.473000
         H            57.507000           44.739000           46.685000
         C            56.780000           43.082000           47.803000
         H            55.888000           43.581000           48.183000
         H            56.580000           42.020000           47.666000
         H            57.583000           43.195000           48.533000
         C            58.422000           42.983000           45.900000
         H            59.248000           43.046000           46.609000
         H            58.191000           41.933000           45.720000
         H            58.730000           43.450000           44.964000
         C            54.265000           41.990000           45.961000
         O            54.400000           40.933000           46.573000
         N            53.145000           42.717000           46.034000
         H            53.105000           43.565000           45.465000
         C            52.003000           42.381000           46.913000
         H            52.384000           42.329000           47.932000
         C            50.914000           43.483000           46.874000
         H            50.646000           43.673000           45.833000
         C            49.632000           43.096000           47.636000
         H            48.941000           43.939000           47.660000
         H            49.130000           42.266000           47.139000
         H            49.876000           42.806000           48.658000
         C            51.451000           44.791000           47.480000
         H            51.748000           44.630000           48.515000
         H            52.313000           45.151000           46.923000
         H            50.675000           45.555000           47.448000
         C            51.396000           41.009000           46.575000
         O            51.140000           40.208000           47.478000
         N            51.200000           40.712000           45.283000
         H            51.429000           41.413000           44.583000
         C            50.591000           39.466000           44.814000
         H            49.583000           39.397000           45.228000
         C            50.476000           39.526000           43.284000
         H            49.999000           38.616000           42.916000
         H            49.871000           40.385000           42.989000
         H            51.467000           39.615000           42.837000
         C            51.339000           38.202000           45.271000
         O            50.695000           37.187000           45.530000
         N            52.667000           38.263000           45.432000
         H            53.137000           39.138000           45.230000
         C            53.484000           37.121000           45.850000
         H            53.360000           36.324000           45.114000
         C            54.957000           37.552000           45.845000
         H            55.125000           38.339000           46.582000
         H            55.591000           36.698000           46.088000
         H            55.234000           37.927000           44.859000
         C            53.063000           36.534000           47.211000
         O            53.052000           35.314000           47.368000
         N            52.676000           37.382000           48.172000
         H            52.687000           38.370000           47.952000
         C            52.184000           36.950000           49.488000
         H            52.887000           36.235000           49.923000
         C            52.102000           38.185000           50.409000
         H            53.106000           38.590000           50.543000
         H            51.501000           38.954000           49.920000
         C            51.500000           37.930000           51.776000
         N            52.177000           37.748000           52.956000
         H            53.190000           37.714000           53.060000
         C            51.273000           37.643000           53.946000
         H            51.534000           37.511000           54.988000
         N            50.011000           37.753000           53.477000
         C            50.170000           37.949000           52.091000
         H            49.384000           38.114000           51.372000
         C            50.830000           36.221000           49.387000
         O            50.676000           35.130000           49.936000
         N            49.859000           36.790000           48.661000
         H            50.057000           37.652000           48.175000
         C            48.533000           36.183000           48.487000
         H            48.115000           35.966000           49.471000
         C            47.586000           37.153000           47.757000
         H            47.997000           37.378000           46.772000
         H            46.628000           36.658000           47.606000
         C            47.331000           38.481000           48.490000
         H            48.254000           39.064000           48.501000
         H            46.590000           39.042000           47.922000
         C            46.824000           38.313000           49.925000
         O            47.277000           39.065000           50.818000
         O            46.048000           37.375000           50.213000
         C            48.627000           34.846000           47.734000
         O            48.068000           33.840000           48.175000
         N            49.417000           34.793000           46.655000
         H            49.859000           35.644000           46.322000
         C            49.700000           33.548000           45.939000
         H            48.751000           33.101000           45.643000
         C            50.508000           33.837000           44.661000
         H            51.323000           34.521000           44.900000
         H            50.960000           32.895000           44.347000
         C            49.747000           34.381000           43.454000
         C            48.482000           35.000000           43.562000
         H            47.994000           35.112000           44.518000
         C            47.817000           35.470000           42.415000
         H            46.842000           35.926000           42.510000
         C            48.410000           35.333000           41.149000
         H            47.893000           35.682000           40.267000
         C            49.670000           34.724000           41.033000
         H            50.124000           34.604000           40.058000
         C            50.330000           34.243000           42.178000
         H            51.289000           33.759000           42.072000
         C            50.405000           32.516000           46.839000
         O            50.190000           31.321000           46.657000
         N            51.167000           32.949000           47.853000
         H            51.307000           33.947000           47.955000
         C            51.741000           32.070000           48.878000
         H            52.310000           31.273000           48.398000
         H            52.398000           32.653000           49.524000
         C            50.666000           31.423000           49.749000
         O            50.701000           30.213000           49.971000
         N            49.657000           32.183000           50.182000
         H            49.665000           33.173000           49.945000
         C            48.481000           31.600000           50.843000
         H            48.823000           31.027000           51.704000
         C            47.532000           32.693000           51.348000
         H            47.312000           33.403000           50.551000
         H            46.586000           32.232000           51.638000
         C            48.070000           33.428000           52.543000
         N            47.943000           33.047000           53.856000
         H            47.409000           32.258000           54.220000
         C            48.518000           33.985000           54.618000
         H            48.526000           33.964000           55.700000
         N            48.973000           35.003000           53.864000
         C            48.736000           34.621000           52.536000
         H            48.975000           35.199000           51.654000
         C            47.732000           30.604000           49.940000
         O            47.340000           29.534000           50.419000
         N            47.600000           30.914000           48.644000
         H            47.896000           31.839000           48.341000
         C            47.019000           30.022000           47.637000
         H            46.051000           29.680000           48.011000
         C            46.776000           30.822000           46.350000
         H            46.235000           30.207000           45.630000
         H            46.184000           31.714000           46.566000
         H            47.723000           31.117000           45.904000
         C            47.853000           28.754000           47.360000
         O            47.294000           27.757000           46.908000
         N            49.163000           28.734000           47.651000
         H            49.611000           29.606000           47.908000
         C            49.957000           27.490000           47.658000
         H            49.746000           26.930000           46.747000
         C            51.474000           27.767000           47.703000
         H            51.716000           28.325000           48.606000
         H            51.987000           26.808000           47.770000
         C            52.067000           28.509000           46.497000
         H            51.705000           29.533000           46.484000
         H            53.146000           28.570000           46.649000
         S            51.789000           27.762000           44.869000
         C            50.369000           28.749000           44.329000
         H            49.516000           28.569000           44.981000
         H            50.625000           29.809000           44.362000
         H            50.100000           28.477000           43.310000
         C            49.592000           26.566000           48.833000
         O            49.851000           25.366000           48.754000
         N            49.007000           27.109000           49.911000
         H            48.736000           28.084000           49.851000
         C            48.717000           26.404000           51.169000
         H            47.655000           26.496000           51.384000
         H            48.971000           25.350000           51.074000
         C            49.445000           26.953000           52.399000
         O            49.243000           26.433000           53.498000
         N            50.280000           27.989000           52.245000
         H            50.377000           28.398000           51.326000
         C            51.005000           28.624000           53.355000
         H            51.426000           27.844000           53.993000
         C            52.152000           29.504000           52.807000
         H            51.714000           30.360000           52.296000
         H            52.724000           29.895000           53.651000
         C            53.135000           28.807000           51.847000
         H            52.589000           28.392000           51.000000
         C            54.150000           29.822000           51.304000
         H            53.630000           30.616000           50.770000
         H            54.724000           30.258000           52.123000
         H            54.833000           29.326000           50.613000
         C            53.887000           27.672000           52.546000
         H            54.468000           28.066000           53.381000
         H            53.191000           26.922000           52.917000
         H            54.554000           27.197000           51.832000
         C            50.078000           29.476000           54.235000
         O            48.978000           29.855000           53.825000
         N            50.567000           29.850000           55.415000
         H            51.442000           29.439000           55.722000
         C            49.955000           30.841000           56.297000
         H            49.340000           31.493000           55.682000
         C            49.064000           30.140000           57.345000
         H            49.413000           29.120000           57.515000
         H            49.138000           30.660000           58.295000
         C            47.582000           30.111000           56.946000
         H            47.458000           29.451000           56.086000
         H            47.002000           29.704000           57.773000
         C            47.038000           31.500000           56.608000
         O            47.399000           32.489000           57.292000
         O            46.302000           31.625000           55.601000
         C            50.996000           31.775000           56.939000
         O            52.202000           31.627000           56.729000
         N            50.521000           32.794000           57.663000
         H            49.518000           32.845000           57.815000
         C            51.349000           33.906000           58.141000
         H            51.788000           34.361000           57.259000
         C            50.476000           34.958000           58.852000
         H            49.855000           34.464000           59.600000
         H            51.129000           35.651000           59.385000
         C            49.607000           35.795000           57.944000
         N            48.463000           36.469000           58.306000
         H            47.999000           36.451000           59.210000
         C            48.039000           37.164000           57.241000
         H            47.152000           37.786000           57.243000
         N            48.838000           36.957000           56.171000
         C            49.855000           36.112000           56.634000
         H            50.692000           35.760000           56.048000
         C            52.546000           33.516000           59.031000
         O            52.499000           32.575000           59.827000
         N            53.594000           34.335000           58.959000
         H            53.504000           35.155000           58.366000
         C            54.828000           34.248000           59.749000
         H            54.796000           33.385000           60.415000
         C            56.015000           34.059000           58.784000
         H            55.842000           33.156000           58.198000
         H            56.066000           34.909000           58.102000
         O            57.259000           33.935000           59.451000
         H            57.899000           33.509000           58.838000
         C            54.987000           35.515000           60.609000
         O            54.299000           36.517000           60.390000
         N            55.901000           35.490000           61.581000
         H            56.463000           34.649000           61.690000
         C            56.188000           36.606000           62.490000
         H            55.569000           37.464000           62.222000
         C            55.843000           36.188000           63.934000
         H            56.338000           35.244000           64.168000
         H            56.209000           36.946000           64.627000
         C            54.328000           36.044000           64.157000
         H            53.853000           37.009000           63.984000
         H            53.922000           35.329000           63.441000
         C            53.966000           35.570000           65.566000
         O            54.729000           35.677000           66.522000
         N            52.787000           35.022000           65.767000
         H            52.643000           34.558000           66.660000
         H            52.137000           34.876000           65.000000
         C            57.646000           37.085000           62.353000
         O            58.118000           37.895000           63.155000
         N            60.594000           37.926000           56.128000
         H            60.848000           37.721000           57.088000
         C            60.099000           36.825000           55.294000
         H            60.798000           36.688000           54.466000
         C            60.113000           35.549000           56.135000
         H            61.065000           35.455000           56.658000
         H            59.292000           35.559000           56.852000
         H            60.005000           34.688000           55.483000
         C            58.708000           37.117000           54.687000
         O            57.891000           37.823000           55.283000
         N            58.429000           36.578000           53.498000
         H            59.065000           35.864000           53.151000
         C            57.255000           36.881000           52.666000
         H            57.293000           37.938000           52.397000
         C            57.365000           36.033000           51.380000
         H            58.315000           36.267000           50.895000
         H            57.388000           34.981000           51.665000
         C            56.231000           36.208000           50.349000
         H            55.289000           35.879000           50.790000
         C            56.074000           37.665000           49.895000
         H            55.694000           38.270000           50.716000
         H            57.036000           38.063000           49.574000
         H            55.366000           37.727000           49.070000
         C            56.521000           35.314000           49.138000
         H            56.607000           34.276000           49.460000
         H            55.710000           35.391000           48.414000
         H            57.455000           35.612000           48.662000
         C            55.911000           36.658000           53.373000
         O            54.969000           37.415000           53.137000
         N            55.795000           35.656000           54.250000
         H            56.587000           35.039000           54.402000
         C            54.530000           35.373000           54.943000
         H            53.718000           35.578000           54.246000
         C            54.420000           33.884000           55.303000
         H            55.187000           33.621000           56.028000
         H            53.451000           33.708000           55.767000
         C            54.541000           32.960000           54.079000
         H            55.571000           32.997000           53.719000
         H            54.357000           31.936000           54.406000
         S            53.450000           33.310000           52.669000
         C            51.833000           33.121000           53.458000
         H            51.790000           32.179000           54.002000
         H            51.655000           33.946000           54.146000
         H            51.058000           33.133000           52.692000
         C            54.264000           36.292000           56.148000
         O            53.183000           36.210000           56.730000
         N            55.181000           37.191000           56.525000
         H            56.059000           37.232000           56.016000
         C            54.860000           38.327000           57.395000
         H            54.156000           38.003000           58.162000
         C            56.136000           38.778000           58.118000
         H            56.535000           37.956000           58.715000
         H            56.896000           39.101000           57.408000
         H            55.902000           39.609000           58.785000
         C            54.236000           39.455000           56.533000
         O            54.905000           39.932000           55.612000
         N            52.976000           39.880000           56.770000
         C            52.156000           39.488000           57.910000
         H            52.652000           39.738000           58.848000
         H            51.948000           38.418000           57.864000
         C            50.847000           40.263000           57.788000
         H            50.946000           41.239000           58.267000
         H            50.006000           39.708000           58.205000
         C            50.722000           40.438000           56.278000
         H            50.037000           41.242000           56.018000
         H            50.365000           39.506000           55.842000
         C            52.175000           40.691000           55.838000
         H            52.307000           40.307000           54.826000
         C            52.546000           42.192000           55.812000
         O            51.676000           43.041000           55.626000
         N            53.820000           42.551000           56.006000
         H            54.522000           41.818000           56.030000
         C            54.279000           43.941000           56.190000
         H            53.414000           44.600000           56.261000
         C            55.057000           44.096000           57.520000
         H            55.961000           43.490000           57.467000
         C            55.474000           45.568000           57.708000
         H            54.591000           46.200000           57.810000
         H            56.099000           45.670000           58.595000
         H            56.066000           45.916000           56.861000
         C            54.204000           43.591000           58.712000
         H            53.239000           44.098000           58.701000
         H            54.022000           42.522000           58.592000
         C            54.836000           43.783000           60.095000
         H            54.866000           44.838000           60.356000
         H            54.235000           43.265000           60.842000
         H            55.847000           43.380000           60.101000
         C            55.084000           44.395000           54.966000
         O            56.251000           44.042000           54.803000
         N            63.758000           41.534000           44.631000
         H            64.266000           41.116000           43.856000
         C            62.891000           40.654000           45.424000
         H            63.051000           40.855000           46.485000
         C            61.422000           40.949000           45.076000
         H            61.181000           41.971000           45.370000
         H            61.293000           40.882000           43.994000
         C            60.438000           40.011000           45.749000
         C            60.176000           40.132000           47.127000
         H            60.657000           40.909000           47.706000
         C            59.288000           39.242000           47.756000
         H            59.092000           39.337000           48.815000
         C            58.662000           38.229000           47.008000
         H            57.979000           37.544000           47.486000
         C            58.926000           38.102000           45.634000
         H            58.449000           37.320000           45.061000
         C            59.814000           38.991000           45.005000
         H            60.022000           38.882000           43.949000
         C            63.194000           39.172000           45.152000
         O            63.253000           38.756000           43.992000
        Zn            48.161000           36.831000           54.192000
         C            45.462000           39.204000           53.968000
         H            45.444000           38.794000           52.960000
         H            44.738000           38.789000           54.666000
         S            47.171000           39.103000           54.707000
         C            46.041000           40.482000           54.199000
         H            45.723000           41.038000           55.079000
         C            46.639000           41.273000           53.053000
         H            47.299000           40.640000           52.453000
         H            45.846000           41.643000           52.404000
         S            47.551000           42.694000           53.592000
         O            47.906000           42.539000           54.979000
         O            46.798000           43.856000           53.210000
         C            49.070000           42.662000           52.682000
         C            49.467000           43.797000           51.975000
         C            50.663000           43.797000           51.261000
         H            50.971000           44.677000           50.705000
         H            48.842000           44.686000           51.993000
         C            49.894000           41.532000           52.700000
         H            49.604000           40.647000           53.265000
         C            51.092000           41.538000           51.985000
         H            51.732000           40.661000           51.988000
         C            51.474000           42.668000           51.263000
         O            52.637000           42.693000           50.530000
         C            53.819000           42.137000           50.967000
         C            54.187000           42.180000           52.311000
         H            53.529000           42.636000           53.045000
         C            55.416000           41.661000           52.711000
         H            55.712000           41.713000           53.754000
         C            56.281000           41.101000           51.774000
         H            57.247000           40.709000           52.090000
         C            55.911000           41.055000           50.431000
         H            56.588000           40.626000           49.695000
         C            54.679000           41.572000           50.032000
         H            54.387000           41.546000           48.987000
         O            46.499000           36.087000           54.876000
         H            45.711000           35.744000           54.362000
         H            46.307000           35.606000           55.727000
         O            57.521000           40.477000           55.112000
         H            56.556000           40.315000           55.206000
         H            57.846000           39.551000           55.178000
         O            45.257000           36.838000           62.997000
         H            44.662000           36.054000           62.863000
         H            45.567000           36.618000           63.913000
         O            45.815000           34.614000           57.032000
         H            46.484000           33.900000           57.229000
         H            45.087000           34.023000           56.708000
         O            44.351000           34.970000           53.730000
         H            44.136000           34.698000           52.804000
         H            43.654000           35.664000           53.850000
         O            47.822000           40.881000           60.803000
         H            48.211000           40.095000           61.223000
         H            48.632000           41.438000           60.696000
         O            50.243000           34.709000           64.376000
         H            49.992000           33.924000           63.841000
         H            49.514000           34.695000           65.040000
         O            42.661000           36.968000           54.411000
         H            42.848000           36.980000           55.368000
         H            41.881000           37.566000           54.369000
         O            41.816000           35.041000           58.370000
         H            42.380000           35.463000           57.692000
         H            41.313000           34.403000           57.815000
         O            44.115000           33.024000           55.678000
         H            44.935000           32.480000           55.541000
         H            44.169000           33.597000           54.881000
         O            46.022000           34.212000           60.490000
         H            45.102000           33.936000           60.250000
         H            45.970000           35.164000           60.241000
         O            47.958000           32.525000           59.792000
         H            47.214000           33.104000           60.099000
         H            47.704000           32.483000           58.827000
         O            46.693000           28.708000           52.999000
         H            47.530000           29.091000           53.356000
         H            46.807000           28.937000           52.049000
         O            52.223000           38.175000           60.904000
         H            51.844000           37.633000           61.642000
         H            53.005000           37.615000           60.689000
         O            44.806000           29.686000           54.753000
         H            45.430000           29.304000           54.094000
         H            45.375000           30.434000           55.082000
         O            42.197000           31.420000           56.660000
         H            42.906000           32.017000           56.315000
         H            42.645000           31.089000           57.469000
         O            52.221000           40.792000           61.603000
         H            52.126000           39.842000           61.318000
         H            53.211000           40.855000           61.503000
         O            49.135000           38.094000           65.800000
         H            48.679000           37.808000           64.968000
         H            49.986000           38.404000           65.406000
         O            42.287000           30.298000           54.059000
         H            41.960000           30.644000           54.916000
         H            43.206000           30.054000           54.323000
         O            49.478000           32.544000           62.809000
         H            48.790000           32.086000           63.362000
         H            49.525000           31.878000           62.075000
         O            46.205000           36.914000           60.357000
         H            45.947000           37.839000           60.101000
         H            45.895000           36.931000           61.292000
         O            52.304000           32.588000           62.541000
         H            51.336000           32.715000           62.613000
         H            52.396000           32.540000           61.561000
         O            47.544000           34.551000           62.697000
         H            48.278000           33.930000           62.512000
         H            47.011000           34.432000           61.875000
         O            54.228000           29.778000           56.349000
         H            55.071000           30.234000           56.138000
         H            53.653000           30.547000           56.547000
         O            43.758000           36.517000           57.045000
         H            44.524000           35.905000           57.087000
         H            44.019000           37.188000           57.692000
         O            56.721000           30.872000           55.908000
         H            56.920000           31.813000           55.662000
         H            57.601000           30.480000           55.692000
         O            45.504000           39.451000           59.969000
         H            44.718000           39.891000           60.354000
         H            46.195000           40.117000           60.151000
         O            45.825000           33.254000           64.384000
         H            46.438000           33.829000           63.853000
         H            46.361000           32.415000           64.334000
         O            48.046000           37.217000           63.484000
         H            47.143000           37.443000           63.194000
         H            48.072000           36.265000           63.240000
         O            44.150000           27.678000           56.569000
         H            44.185000           28.537000           56.084000
         H            44.723000           27.145000           55.962000
         O            52.461000           27.777000           56.436000
         H            53.054000           27.099000           56.020000
         H            53.115000           28.517000           56.504000
         O            57.588000           33.161000           62.593000
         H            57.892000           32.445000           61.990000
         H            56.660000           32.858000           62.748000
         O            51.216000           29.313000           62.642000
         H            51.961000           29.002000           62.074000
         H            50.617000           29.669000           61.954000
         O            56.944000           30.770000           58.682000
         H            56.609000           30.650000           57.763000
         H            57.738000           31.325000           58.474000
         O            42.990000           38.476000           63.234000
         H            42.544000           37.718000           63.701000
         H            43.893000           38.091000           63.165000
         O            49.357000           30.585000           60.911000
         H            48.723000           29.831000           60.773000
         H            48.824000           31.290000           60.446000
         O            51.343000           36.821000           63.026000
         H            51.414000           37.468000           63.760000
         H            50.848000           36.102000           63.473000
         O            43.469000           33.507000           59.901000
         H            42.856000           34.100000           59.403000
         H            42.893000           33.303000           60.677000
         O            45.794000           26.527000           54.725000
         H            46.173000           27.160000           54.083000
         H            46.616000           26.080000           55.034000
         O            47.717000           28.496000           60.473000
         H            47.049000           28.145000           59.827000
         H            48.400000           27.786000           60.379000
         O            51.703000           30.012000           59.576000
         H            52.094000           30.908000           59.468000
         H            50.813000           30.253000           59.906000
         O            51.532000           30.856000           64.825000
         H            51.442000           30.236000           64.055000
         H            52.000000           31.590000           64.374000
         O            55.006000           32.494000           62.961000
         H            54.990000           31.781000           63.648000
         H            54.035000           32.581000           62.813000
         O            58.425000           31.022000           61.027000
         H            59.159000           31.011000           60.361000
         H            57.670000           30.877000           60.409000
         O            54.787000           30.616000           64.894000
         H            54.230000           29.815000           65.026000
         H            54.631000           31.069000           65.757000
         O            53.233000           28.380000           61.005000
         H            52.728000           28.901000           60.328000
         H            54.142000           28.499000           60.628000
         O            55.639000           28.611000           59.849000
         H            55.804000           28.252000           58.934000
         H            56.054000           29.497000           59.723000
784
ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 2.
         N            46.836552           21.327910           47.358313
         H            47.709543           21.815966           47.217289
         C            46.037686           20.975629           46.172914
         H            45.001764           21.274197           46.343778
         C            46.571456           21.762410           44.963924
         H            47.627357           21.530182           44.818583
         H            46.036609           21.435042           44.070949
         C            46.416184           23.249880           45.067466
         C            47.350565           24.109236           45.536160
         H            48.340252           23.834340           45.878180
         N            46.826995           25.387366           45.556093
         H            47.281031           26.200034           45.969711
         C            45.533293           25.418543           45.091550
         C            44.593811           26.450039           44.957989
         H            44.865465           27.454422           45.245883
         C            43.320883           26.153540           44.442574
         H            42.588752           26.938404           44.311907
         C            43.014189           24.833502           44.065373
         H            42.051613           24.609184           43.627250
         C            43.963364           23.805309           44.220018
         H            43.721246           22.800616           43.912485
         C            45.245976           24.066818           44.747228
         C            46.046257           19.454778           45.906332
         O            47.050402           18.791995           46.153308
         N            50.938060           39.008885           37.334386
         H            50.270679           39.608996           36.866032
         C            50.515256           37.673936           37.773924
         H            50.683260           37.611430           38.850345
         C            49.010763           37.473661           37.533193
         H            48.803512           37.555992           36.465648
         H            48.742560           36.462196           37.844463
         C            48.123029           38.441982           38.302647
         C            48.269404           38.587882           39.698143
         H            48.997651           38.006517           40.244039
         C            47.463457           39.495781           40.406172
         H            47.581201           39.607581           41.474644
         C            46.493710           40.253440           39.729730
         H            45.867824           40.943779           40.280833
         C            46.329137           40.097332           38.342773
         H            45.566154           40.665295           37.830870
         C            47.142281           39.197498           37.629901
         H            47.004148           39.092602           36.564359
         C            51.378384           36.558290           37.161364
         O            51.756000           35.634577           37.874578
         N            56.739077           31.234227           42.218367
         H            56.037204           31.872506           41.863501
         C            56.287300           30.009257           42.887807
         H            56.856778           29.917781           43.812769
         C            54.809782           30.151195           43.285850
         H            54.230999           30.504667           42.430787
         H            54.426752           29.165645           43.556370
         C            54.582880           31.052863           44.468597
         C            53.843185           32.187053           44.482341
         H            53.316116           32.582437           43.624303
         N            53.876025           32.750250           45.748467
         H            53.394727           33.596391           46.039279
         C            54.666712           32.016271           46.604106
         C            55.027681           32.185432           47.947997
         H            54.640228           33.023181           48.507509
         C            55.893443           31.257096           48.548907
         H            56.192465           31.381118           49.581126
         C            56.366927           30.163141           47.803917
         H            57.039256           29.454191           48.263546
         C            55.975721           29.988217           46.462754
         H            56.340627           29.135896           45.910080
         C            55.126389           30.917986           45.820554
         C            56.591145           28.708269           42.110976
         O            56.750413           27.659100           42.735575
         N            43.965066           46.886556           55.112390
         H            43.011573           47.227373           55.008834
         C            44.332076           45.700250           54.322476
         H            45.414084           45.576122           54.370014
         C            43.652331           44.442388           54.903971
         H            42.585550           44.531748           54.703377
         H            44.014535           43.568227           54.361143
         C            43.833346           44.201491           56.418642
         H            43.504992           45.082115           56.971573
         C            42.949142           43.023414           56.855010
         H            43.238114           42.116693           56.321997
         H            43.054989           42.859034           57.927992
         H            41.903624           43.247871           56.640447
         C            45.291438           43.900402           56.793872
         H            45.621276           42.987476           56.302766
         H            45.939623           44.721684           56.492193
         H            45.374714           43.772607           57.873521
         C            43.951772           45.888825           52.839690
         O            42.953438           46.510159           52.521621
         N            44.336196           43.235958           50.044859
         H            44.422902           43.115328           51.040991
         C            44.093142           42.037038           49.235078
         H            43.330076           42.272095           48.492937
         C            45.407890           41.672791           48.524527
         H            46.157537           41.372210           49.258939
         H            45.234755           40.854463           47.827603
         H            45.780678           42.528178           47.961031
         C            43.590704           40.847942           50.076429
         O            43.706041           40.870833           51.301529
         N            43.065903           39.798321           49.431697
         H            42.994327           39.875178           48.421731
         C            42.933768           38.471735           50.052426
         H            43.822066           38.330366           50.673448
         C            41.727592           38.406238           51.015727
         H            41.651555           37.386052           51.390644
         H            41.969060           39.023606           51.881684
         C            40.358431           38.832767           50.520371
         N            39.573204           39.772911           51.141536
         H            39.829655           40.341626           51.946252
         C            38.391783           39.807257           50.511444
         H            37.591390           40.476147           50.799662
         N            38.340704           38.902273           49.510131
         C            39.600242           38.278735           49.518376
         H            39.900769           37.469535           48.873555
         C            42.914461           37.276242           49.069684
         O            42.180471           37.253338           48.074021
         N            43.665263           36.229710           49.422219
         H            44.413559           36.420426           50.091104
         C            43.561078           34.858696           48.925890
         H            42.619542           34.762841           48.392051
         C            44.718259           34.589635           47.960021
         H            44.607476           33.606417           47.501476
         H            44.725134           35.344375           47.175902
         H            45.660316           34.629503           48.505578
         C            43.525058           33.835980           50.075670
         O            43.899605           34.140731           51.211010
         N            43.054308           32.618385           49.783390
         H            42.825717           32.436239           48.817304
         C            42.676019           31.611497           50.785932
         H            43.126110           31.876736           51.744398
         C            41.146228           31.646134           50.957383
         H            40.677689           31.341320           50.019823
         H            40.851417           30.926013           51.721454
         C            40.611244           33.005532           51.368336
         C            39.879657           33.785133           50.453218
         H            39.674788           33.409003           49.460399
         C            39.426310           35.064596           50.820515
         H            38.869683           35.662163           50.112951
         C            39.704434           35.572029           52.100854
         H            39.368496           36.562842           52.376406
         C            40.428125           34.792149           53.018963
         H            40.646733           35.180951           54.004043
         C            40.880800           33.511685           52.654597
         H            41.450288           32.925575           53.362328
         C            43.180963           30.200393           50.444101
         O            43.697594           29.954716           49.354209
         N            43.026288           29.265411           51.385709
         H            42.593603           29.563514           52.257398
         C            43.566915           27.905539           51.327469
         H            44.651504           28.002926           51.334719
         C            43.139820           27.174323           52.605568
         H            42.052540           27.094810           52.643395
         H            43.574164           26.174603           52.624413
         H            43.484225           27.716970           53.484836
         C            43.133262           27.097322           50.077062
         O            41.988159           27.257908           49.629953
         N            43.997996           26.189832           49.564357
         C            45.389343           26.035782           49.980323
         H            45.431110           25.662720           51.003749
         H            45.923009           26.984776           49.906298
         C            46.035611           25.024424           49.037365
         H            46.740939           24.378935           49.560301
         H            46.537783           25.552086           48.231399
         C            44.854132           24.239465           48.482481
         H            44.625510           23.412643           49.151908
         H            45.056548           23.852254           47.487570
         C            43.706717           25.254721           48.475169
         H            43.742239           25.817625           47.542006
         C            42.355409           24.534364           48.569534
         O            41.774082           24.379766           49.645215
         N            42.095269           29.445081           46.981770
         H            42.350070           29.500365           47.961729
         C            43.116474           29.850609           45.997327
         H            44.108116           29.963266           46.429548
         H            43.270059           29.147153           45.181234
         C            42.832395           31.188440           45.291761
         O            43.775103           31.904279           44.960513
         N            41.562707           31.505526           45.012518
         H            40.873327           30.824832           45.294122
         C            41.097311           32.752823           44.385712
         H            41.402381           32.749711           43.340027
         C            39.560344           32.856814           44.450894
         H            39.247812           32.814074           45.494710
         H            39.268597           33.834240           44.063249
         C            38.788565           31.798303           43.656474
         O            37.552732           31.715230           43.799305
         O            39.376378           31.047905           42.843901
         C            41.728446           33.982096           45.057393
         O            41.976342           33.973597           46.259678
         N            42.008256           35.037336           44.296060
         H            41.680632           35.026088           43.332299
         C            42.833725           36.173735           44.732951
         H            42.952914           36.159550           45.817043
         C            44.230513           36.048632           44.108172
         H            44.133178           36.036956           43.022077
         H            44.826039           36.918002           44.390973
         O            44.910979           34.874112           44.525373
         H            44.278714           34.145477           44.630260
         C            42.210725           37.526682           44.355678
         O            42.026588           37.831905           43.173617
         N            41.906934           38.351655           45.361804
         H            42.081623           38.039521           46.313599
         C            41.220768           39.642656           45.220796
         H            41.034372           39.826090           44.165605
         C            39.868881           39.582974           45.948746
         H            40.051871           39.519090           47.021081
         H            39.323440           40.507639           45.756469
         C            38.983147           38.433463           45.553902
         N            38.139594           37.743240           46.425069
         C            37.564105           36.795313           45.666844
         H            36.840179           36.074680           46.013175
         N            37.984428           36.858640           44.395097
         H            37.676043           36.237131           43.660347
         C            38.880446           37.896624           44.303573
         H            39.422583           38.221708           43.430538
         C            42.060627           40.817662           45.746180
         O            42.871500           40.636826           46.657451
         N            41.839788           42.014539           45.190451
         H            41.101440           42.081060           44.503727
         C            42.627889           43.229043           45.442044
         H            43.198305           43.108063           46.364306
         C            43.630487           43.426893           44.291194
         H            43.083127           43.530754           43.353762
         H            44.170486           44.361483           44.456509
         C            44.640105           42.297965           44.159979
         C            44.363191           41.185408           43.340288
         H            43.446024           41.149723           42.770179
         C            45.254565           40.098080           43.296592
         H            45.016562           39.235304           42.691146
         C            46.434903           40.124734           44.061314
         H            47.108860           39.280418           44.044859
         C            46.726817           41.244236           44.861181
         H            47.624793           41.268345           45.460460
         C            45.829666           42.327024           44.912039
         H            46.040750           43.174325           45.549641
         C            41.720058           44.455627           45.626969
         O            40.711478           44.595080           44.932065
         N            52.969169           43.409596           41.615053
         H            53.248391           44.229690           41.101962
         C            53.760808           42.178126           41.495937
         H            53.065459           41.363149           41.284643
         C            54.741566           42.272304           40.311087
         H            55.192014           41.287915           40.172448
         H            54.178833           42.489162           39.405864
         C            55.862459           43.291342           40.433876
         C            57.027421           42.981597           41.163446
         H            57.115049           42.031370           41.672934
         C            58.075926           43.914589           41.253752
         H            58.950999           43.682705           41.845798
         C            57.972243           45.156009           40.601951
         H            58.770767           45.880909           40.688453
         C            56.815401           45.465723           39.864835
         H            56.725078           46.428362           39.379696
         C            55.760849           44.537830           39.785022
         H            54.870888           44.791156           39.226513
         C            54.486442           41.777834           42.792670
         O            54.823785           40.606786           42.947356
         N            54.759013           42.736054           43.687957
         H            54.427743           43.670813           43.488119
         C            55.298479           42.497737           45.026851
         H            56.052431           41.711835           44.962104
         C            55.958647           43.804170           45.534123
         H            56.402520           44.318600           44.680104
         H            55.187635           44.459946           45.933254
         C            57.067093           43.686090           46.601014
         H            57.375028           44.703181           46.849926
         C            56.580360           43.032161           47.894718
         H            55.676836           43.531207           48.245875
         H            56.375101           41.976191           47.724251
         H            57.349801           43.120167           48.662906
         C            58.306028           42.954598           46.065438
         H            59.102245           43.001128           46.809360
         H            58.076403           41.908379           45.863892
         H            58.653351           43.432364           45.149155
         C            54.176809           41.959098           45.929290
         O            54.275890           40.829206           46.397529
         N            53.096098           42.725747           46.114344
         H            53.094011           43.625892           45.634471
         C            51.941468           42.371640           46.969405
         H            52.311901           42.334207           47.991709
         C            50.831164           43.451170           46.915846
         H            50.556855           43.609554           45.870696
         C            49.566039           43.044741           47.693430
         H            48.848826           43.865988           47.694812
         H            49.090126           42.184088           47.224037
         H            49.822081           42.793743           48.722580
         C            51.350340           44.784032           47.483034
         H            51.665856           44.653930           48.517583
         H            52.196363           45.148009           46.903081
         H            50.559122           45.532325           47.443906
         C            51.378930           40.979217           46.639528
         O            51.261238           40.131154           47.526022
         N            51.068663           40.725606           45.360699
         H            51.196064           41.475733           44.686864
         C            50.492336           39.469959           44.871108
         H            49.495876           39.365778           45.306026
         C            50.334864           39.567614           43.347812
         H            49.862054           38.658206           42.972430
         H            49.705003           40.422483           43.094882
         H            51.311643           39.685754           42.877305
         C            51.269656           38.203882           45.283470
         O            50.654325           37.156403           45.460210
         N            52.597079           38.279533           45.453033
         H            53.027803           39.192664           45.369946
         C            53.436754           37.147127           45.858989
         H            53.336369           36.364578           45.105019
         C            54.903848           37.597688           45.890160
         H            55.053465           38.348150           46.667452
         H            55.544185           36.740501           46.103467
         H            55.186276           38.022608           44.925944
         C            52.997764           36.518612           47.195605
         O            52.954395           35.295110           47.304464
         N            52.678452           37.347269           48.194854
         H            52.707818           38.335269           47.977326
         C            52.183446           36.930675           49.514105
         H            52.888120           36.222575           49.956151
         C            52.112283           38.175268           50.419515
         H            53.118526           38.575813           50.553716
         H            51.513837           38.943375           49.926928
         C            51.505764           37.928690           51.786603
         N            52.198882           37.748175           52.982511
         H            53.202696           37.714142           53.082220
         C            51.289010           37.642829           54.003312
         H            51.547671           37.514754           55.055363
         N            50.018881           37.764016           53.505281
         C            50.158903           37.949406           52.111062
         H            49.364088           38.111793           51.382044
         C            50.835315           36.186191           49.416482
         O            50.710893           35.069266           49.918956
         N            49.834544           36.784347           48.759623
         H            50.002268           37.700829           48.372517
         C            48.519271           36.171320           48.522146
         H            48.060387           35.956130           49.487722
         C            47.596960           37.138625           47.756501
         H            48.036934           37.360909           46.783084
         H            46.641046           36.649538           47.582182
         C            47.334809           38.466159           48.486899
         H            48.261573           39.048875           48.489834
         H            46.598570           39.024762           47.904468
         C            46.816667           38.306009           49.922897
         O            47.268765           39.068117           50.818219
         O            46.031780           37.375681           50.226162
         C            48.647238           34.828628           47.784098
         O            48.110205           33.813776           48.229636
         N            49.414428           34.787112           46.689080
         H            49.827558           35.649485           46.351769
         C            49.724853           33.544911           45.978688
         H            48.782582           33.099560           45.660179
         C            50.553252           33.835161           44.715547
         H            51.360283           34.524290           44.965918
         H            51.011892           32.892811           44.413717
         C            49.807290           34.370297           43.494773
         C            48.553567           35.015482           43.588760
         H            48.058269           35.160393           44.536554
         C            47.896241           35.470084           42.431669
         H            46.926261           35.939186           42.521559
         C            48.484215           35.292360           41.168977
         H            47.965340           35.623225           40.281198
         C            49.734705           34.661214           41.066310
         H            50.182866           34.506481           40.095496
         C            50.386240           34.194225           42.221988
         H            51.335374           33.687291           42.126605
         C            50.399592           32.506202           46.896446
         O            50.142422           31.317132           46.742825
         N            51.216045           32.929517           47.870271
         H            51.374348           33.928482           47.934006
         C            51.770020           32.090759           48.943371
         H            52.422770           31.287125           48.601477
         H            52.369004           32.626879           49.679726
         C            50.657419           31.408352           49.744842
         O            50.675679           30.189509           49.919877
         N            49.666995           32.168003           50.215657
         H            49.712405           33.161919           50.001603
         C            48.467516           31.595663           50.844163
         H            48.788615           31.019274           51.709833
         C            47.518319           32.691353           51.341981
         H            47.300084           33.401524           50.545266
         H            46.571180           32.231956           51.630667
         C            48.054265           33.427073           52.533969
         N            47.926817           33.015730           53.859408
         H            47.406775           32.223884           54.210549
         C            48.495441           33.963686           54.662444
         H            48.514181           33.932977           55.752141
         N            48.963443           34.999028           53.891984
         C            48.719063           34.643929           52.546656
         H            48.969108           35.254765           51.679499
         C            47.737318           30.596883           49.929669
         O            47.386677           29.504242           50.386627
         N            47.547850           30.946032           48.651112
         H            47.823538           31.889403           48.384515
         C            46.979000           30.073359           47.620965
         H            45.987110           29.769624           47.961727
         C            46.808161           30.869499           46.319417
         H            46.274590           30.265597           45.585317
         H            46.238651           31.781700           46.507098
         H            47.776933           31.127793           45.901221
         C            47.772929           28.769775           47.395545
         O            47.166636           27.752190           47.068960
         N            49.104563           28.758958           47.560319
         H            49.555965           29.654059           47.717689
         C            49.912243           27.522300           47.559852
         H            49.702642           26.969557           46.643783
         C            51.429109           27.797992           47.606151
         H            51.675023           28.334552           48.521225
         H            51.937319           26.834205           47.655826
         C            52.031811           28.559004           46.417350
         H            51.702097           29.593161           46.440563
         H            53.112858           28.583136           46.562502
         S            51.722743           27.875638           44.766752
         C            50.309123           28.897098           44.278089
         H            49.454758           28.685586           44.918379
         H            50.570156           29.952098           44.368210
         H            50.041703           28.679934           43.245940
         C            49.545299           26.588339           48.724143
         O            49.641120           25.370903           48.572635
         N            49.175526           27.147919           49.883914
         H            49.029451           28.150509           49.865123
         C            48.833470           26.414861           51.113583
         H            47.770413           26.376053           51.338579
         H            49.128768           25.367700           51.118929
         C            49.471917           27.003418           52.377296
         O            49.215448           26.498908           53.471664
         N            50.303108           28.045691           52.250482
         H            50.436240           28.434645           51.327169
         C            51.017266           28.676311           53.367020
         H            51.432371           27.892106           54.003660
         C            52.168067           29.552397           52.823074
         H            51.732219           30.402851           52.299400
         H            52.734023           29.948137           53.668352
         C            53.155111           28.847121           51.871632
         H            52.614224           28.439165           51.017111
         C            54.183986           29.853724           51.340533
         H            53.675248           30.656531           50.807832
         H            54.757045           30.279259           52.165455
         H            54.866158           29.354520           50.651862
         C            53.893611           27.704763           52.573728
         H            54.463250           28.090762           53.419832
         H            53.189259           26.954417           52.927712
         H            54.569506           27.231544           51.866757
         C            50.085678           29.523992           54.246657
         O            48.989474           29.908337           53.829864
         N            50.556744           29.871115           55.441782
         H            51.425839           29.446756           55.746864
         C            49.948137           30.860159           56.329807
         H            49.332065           31.510047           55.714602
         C            49.057973           30.155278           57.375725
         H            49.415671           29.139563           57.553188
         H            49.119975           30.683042           58.322084
         C            47.579394           30.112256           56.964168
         H            47.469078           29.457128           56.099047
         H            46.997764           29.695477           57.785192
         C            47.026957           31.498863           56.632069
         O            47.395500           32.486165           57.313126
         O            46.284085           31.623392           55.631514
         C            50.987080           31.802115           56.965103
         O            52.189558           31.674184           56.727710
         N            50.516219           32.809619           57.708619
         H            49.513760           32.842775           57.867783
         C            51.338210           33.928218           58.184303
         H            51.767814           34.389652           57.300871
         C            50.463260           34.972089           58.905973
         H            49.844655           34.472256           59.651775
         H            51.118326           35.661994           59.442526
         C            49.597123           35.813233           58.008497
         N            48.436263           36.495758           58.377469
         H            47.974099           36.479029           59.271314
         C            47.994825           37.204035           57.289809
         H            47.104016           37.835674           57.272995
         N            48.824650           36.979962           56.223257
         C            49.845599           36.139186           56.689877
         H            50.683538           35.798090           56.085847
         C            52.544427           33.539781           59.064015
         O            52.485211           32.627419           59.890733
         N            53.625125           34.307082           58.926787
         H            53.533722           35.117421           58.322016
         C            54.856295           34.239032           59.725055
         H            54.831400           33.367868           60.381181
         C            56.057756           34.084587           58.776090
         H            55.888209           33.213082           58.143880
         H            56.136603           34.967030           58.139752
         O            57.278113           33.903964           59.471249
         H            57.932880           33.513862           58.849859
         C            54.989880           35.495848           60.604596
         O            54.285034           36.486839           60.393489
         N            55.891710           35.469193           61.587847
         H            56.469828           34.638362           61.679875
         C            56.184012           36.584972           62.495661
         H            55.568418           37.448156           62.232605
         C            55.842428           36.166420           63.942302
         H            56.305104           35.202728           64.161405
         H            56.244132           36.902811           64.638488
         C            54.327492           36.082110           64.184651
         H            53.898865           37.075725           64.056258
         H            53.882646           35.414727           63.445932
         C            53.958937           35.571297           65.579948
         O            54.701925           35.664579           66.557325
         N            52.781158           35.010340           65.752024
         H            52.631129           34.542194           66.638368
         H            52.129135           34.890562           64.980167
         C            57.641726           37.062886           62.360647
         O            58.097676           37.871811           63.168174
         N            60.595080           37.927625           56.130257
         H            60.871008           37.746713           57.090991
         C            60.098767           36.823273           55.305736
         H            60.795769           36.692737           54.475677
         C            60.120534           35.546968           56.145795
         H            61.074643           35.459603           56.666787
         H            59.302912           35.555836           56.865744
         H            60.011164           34.685898           55.494113
         C            58.702488           37.108586           54.708471
         O            57.873959           37.789697           55.313903
         N            58.433914           36.585393           53.509321
         H            59.089581           35.883314           53.178419
         C            57.254192           36.846266           52.672197
         H            57.291734           37.891769           52.361811
         C            57.346485           35.948330           51.420697
         H            58.289194           36.160584           50.913036
         H            57.367975           34.908517           51.748008
         C            56.193009           36.081162           50.406049
         H            55.257643           35.772796           50.875106
         C            56.035105           37.516078           49.891690
         H            55.655139           38.148893           50.690895
         H            56.995338           37.902671           49.554363
         H            55.325508           37.544010           49.066763
         C            56.462441           35.140649           49.225350
         H            56.538949           34.114720           49.585897
         H            55.645701           35.204424           48.506059
         H            57.395087           35.410203           48.732570
         C            55.918632           36.667455           53.403649
         O            54.988870           37.438376           53.168047
         N            55.782794           35.646266           54.253852
         H            56.575126           35.029335           54.401198
         C            54.518310           35.371859           54.947225
         H            53.705247           35.579547           54.252377
         C            54.402958           33.882930           55.305342
         H            55.169814           33.617415           56.029647
         H            53.433790           33.711982           55.769138
         C            54.522641           32.960072           54.080318
         H            55.555286           32.985723           53.729181
         H            54.325138           31.938021           54.405818
         S            53.444690           33.322562           52.662620
         C            51.823388           33.154577           53.447769
         H            51.769031           32.215606           53.997342
         H            51.653174           33.982744           54.134310
         H            51.048881           33.171127           52.681497
         C            54.252088           36.287933           56.155015
         O            53.158016           36.219797           56.713081
         N            55.176174           37.168055           56.556087
         H            56.059862           37.205962           56.057305
         C            54.860235           38.311887           57.419913
         H            54.155658           37.996981           58.190206
         C            56.138994           38.766362           58.134566
         H            56.545132           37.948854           58.732403
         H            56.894597           39.091083           57.419290
         H            55.908903           39.599024           58.799881
         C            54.238907           39.436331           56.551664
         O            54.901031           39.888382           55.611875
         N            52.983146           39.872092           56.789546
         C            52.158881           39.505870           57.934237
         H            52.650330           39.778208           58.868998
         H            51.950063           38.435109           57.912425
         C            50.851628           40.280027           57.783781
         H            50.948856           41.268343           58.236487
         H            50.007467           39.737308           58.210674
         C            50.738689           40.410480           56.268229
         H            50.046532           41.199479           55.977848
         H            50.393682           39.463684           55.856533
         C            52.194543           40.667222           55.836613
         H            52.335666           40.288029           54.824153
         C            52.550088           42.170041           55.832792
         O            51.675530           43.011744           55.642404
         N            53.826732           42.532930           55.997682
         H            54.528222           41.800379           56.029791
         C            54.279552           43.924224           56.177423
         H            53.412011           44.581929           56.251972
         C            55.060471           44.092602           57.504066
         H            55.964513           43.485821           57.460181
         C            55.474775           45.568663           57.670059
         H            54.590758           46.201424           57.758644
         H            56.093037           45.689002           58.559338
         H            56.071268           45.902927           56.821650
         C            54.202479           43.609768           58.701047
         H            53.252468           44.143097           58.700302
         H            53.990300           42.546826           58.582274
         C            54.855472           43.779134           60.077227
         H            54.921133           44.832348           60.340783
         H            54.248434           43.275983           60.829652
         H            55.854655           43.347492           60.070248
         C            55.076190           44.370051           54.948001
         O            56.231234           43.993786           54.754788
         N            63.600379           41.578237           44.668329
         H            63.976832           41.222862           43.798830
         C            62.822927           40.654054           45.487026
         H            63.061744           40.838841           46.536848
         C            61.330052           40.944230           45.272778
         H            61.104405           41.933976           45.670684
         H            61.123086           40.964400           44.201647
         C            60.407382           39.932512           45.925897
         C            60.198258           39.958783           47.318188
         H            60.669282           40.713568           47.932992
         C            59.374681           38.993567           47.922986
         H            59.217583           39.017121           48.993476
         C            58.759219           38.002059           47.138832
         H            58.125035           37.261888           47.602060
         C            58.964927           37.973123           45.749623
         H            58.486474           37.210187           45.152246
         C            59.789765           38.936171           45.143743
         H            59.951351           38.900650           44.076252
         C            63.157651           39.185735           45.170668
         O            63.249302           38.794965           43.999954
        Zn            48.174070           36.857165           54.240820
         C            45.451967           39.216596           53.958220
         H            45.429665           38.802296           52.944662
         H            44.702529           38.811712           54.642895
         S            47.172854           39.126319           54.727508
         C            46.039585           40.524478           54.184285
         H            45.707424           41.099286           55.060976
         C            46.634962           41.307364           53.046544
         H            47.294195           40.655503           52.441319
         H            45.830860           41.661959           52.382363
         S            47.560824           42.747760           53.589837
         O            47.910846           42.606063           54.986086
         O            46.807249           43.910799           53.197525
         C            49.059701           42.673943           52.685065
         C            49.526342           43.841444           52.046914
         C            50.719485           43.833699           51.306697
         H            51.057327           44.731066           50.811448
         H            48.955094           44.756017           52.136091
         C            49.840667           41.500791           52.608180
         H            49.519947           40.602514           53.118736
         C            51.037551           41.493752           51.868251
         H            51.636004           40.601671           51.813208
         C            51.469757           42.656269           51.209220
         O            52.623775           42.664655           50.464112
         C            53.787077           42.082801           50.907532
         C            54.191305           42.197547           52.248544
         H            53.571426           42.718621           52.963513
         C            55.412254           41.637435           52.658430
         H            55.727267           41.731706           53.686702
         C            56.236815           40.976216           51.733257
         H            57.184255           40.567312           52.060622
         C            55.828196           40.858553           50.393312
         H            56.466875           40.359750           49.678999
         C            54.594411           41.398642           49.985891
         H            54.268346           41.314570           48.960800
         O            46.444835           36.110402           54.888260
         H            45.683441           35.786615           54.344503
         H            46.255951           35.630313           55.728606
         O            57.508039           40.464817           55.042960
         H            56.558086           40.316229           55.183923
         H            57.872552           39.577375           55.192898
         O            45.252761           36.858223           63.001550
         H            44.650113           36.099743           62.859583
         H            45.562306           36.683285           63.912421
         O            45.794525           34.613300           57.039632
         H            46.458182           33.920732           57.256249
         H            45.057477           34.064842           56.707022
         O            44.326241           35.011202           53.695408
         H            44.156526           34.743875           52.766784
         H            43.631172           35.689058           53.853085
         O            47.827192           40.869218           60.778475
         H            48.197687           40.144676           61.292871
         H            48.605554           41.450666           60.648748
         O            50.231320           34.676116           64.398549
         H            49.960919           33.933106           63.831124
         H            49.500572           34.722026           65.046212
         O            42.636468           36.959894           54.508661
         H            42.860886           37.022708           55.449260
         H            41.880995           37.576042           54.415309
         O            41.823188           35.073975           58.344623
         H            42.408317           35.543026           57.720168
         H            41.334733           34.441747           57.777768
         O            44.099647           33.040320           55.615720
         H            44.920550           32.499267           55.528463
         H            44.142110           33.634709           54.840731
         O            45.974386           34.282276           60.490302
         H            45.074121           33.979303           60.245599
         H            45.946242           35.233883           60.264530
         O            47.913798           32.568335           59.823478
         H            47.194682           33.149432           60.143006
         H            47.690520           32.499762           58.864876
         O            46.723663           28.702249           52.960660
         H            47.535266           29.078965           53.354233
         H            46.842704           28.906531           52.014619
         O            52.169993           38.108745           60.875948
         H            51.804984           37.603869           61.632105
         H            52.976192           37.603302           60.662646
         O            44.821291           29.703841           54.692812
         H            45.437856           29.313159           54.045877
         H            45.355559           30.443277           55.066728
         O            42.208020           31.429519           56.649826
         H            42.889459           32.029924           56.277364
         H            42.638443           31.098483           57.458860
         O            52.213370           40.752405           61.612379
         H            52.090508           39.826825           61.314902
         H            53.185939           40.855067           61.504298
         O            49.145683           38.065669           65.786804
         H            48.655043           37.808487           64.977017
         H            49.979949           38.418044           65.417506
         O            42.276132           30.283929           54.035177
         H            41.931123           30.641804           54.867895
         H            43.198247           30.065609           54.276021
         O            49.458433           32.556417           62.806309
         H            48.767350           32.124675           63.352470
         H            49.523745           31.928435           62.060816
         O            46.178509           36.976782           60.371903
         H            45.942178           37.886831           60.085744
         H            45.887551           36.984321           61.302956
         O            52.269078           32.632276           62.587384
         H            51.313534           32.778216           62.668924
         H            52.391671           32.597415           61.617366
         O            47.532356           34.576241           62.678896
         H            48.265310           33.965907           62.493745
         H            46.973764           34.493968           61.878593
         O            54.202854           29.837718           56.379670
         H            55.048681           30.263560           56.141612
         H            53.613331           30.592869           56.569009
         O            43.798948           36.598659           57.138376
         H            44.554786           35.986998           57.194998
         H            44.047109           37.312078           57.737237
         O            56.698413           30.875361           55.872700
         H            56.892922           31.810045           55.657463
         H            57.555627           30.454929           55.685232
         O            45.499445           39.508716           59.886586
         H            44.722137           39.940461           60.287326
         H            46.219237           40.139436           60.062905
         O            45.822884           33.249584           64.370471
         H            46.395821           33.860514           63.863363
         H            46.349105           32.421980           64.318381
         O            48.045602           37.231599           63.452851
         H            47.164631           37.530560           63.195812
         H            48.022198           36.289322           63.211004
         O            44.154184           27.674695           56.537469
         H            44.162814           28.540972           56.095950
         H            44.732830           27.154866           55.947644
         O            52.466433           27.796786           56.437367
         H            53.030734           27.100156           56.036513
         H            53.100956           28.536845           56.527725
         O            57.578599           33.123428           62.608881
         H            57.898013           32.442834           61.988472
         H            56.647024           32.860488           62.759652
         O            51.192237           29.325903           62.654112
         H            51.947301           29.029062           62.104856
         H            50.578210           29.688873           61.992090
         O            56.910144           30.792324           58.679810
         H            56.541884           30.639673           57.794790
         H            57.678930           31.357418           58.470252
         O            42.966244           38.470466           63.214141
         H            42.532882           37.737122           63.704654
         H            43.886543           38.158480           63.177567
         O            49.301206           30.585142           60.913901
         H            48.705220           29.814488           60.785340
         H            48.788815           31.302801           60.471782
         O            51.346081           36.800386           63.063446
         H            51.412597           37.484323           63.756434
         H            50.818011           36.103759           63.490944
         O            43.440310           33.504235           59.879683
         H            42.863587           34.108383           59.369105
         H            42.893018           33.307462           60.668229
         O            45.810716           26.515145           54.676600
         H            46.173179           27.166208           54.051579
         H            46.615702           26.075874           55.021588
         O            47.706257           28.456263           60.489926
         H            47.037643           28.138874           59.840236
         H            48.411150           27.777435           60.405703
         O            51.687360           30.057894           59.625383
         H            52.086883           30.942386           59.529258
         H            50.788601           30.264346           59.928230
         O            51.538035           30.862228           64.844149
         H            51.437781           30.257489           64.078355
         H            51.951892           31.632013           64.423317
         O            54.979294           32.502220           62.965604
         H            54.983263           31.785507           63.630003
         H            54.024061           32.632215           62.818854
         O            58.421997           30.982145           61.018744
         H            59.134723           31.015431           60.351788
         H            57.643254           30.875720           60.447146
         O            54.794489           30.604867           64.894261
         H            54.222034           29.817341           64.981482
         H            54.641472           31.084295           65.734072
         O            53.252509           28.424568           61.038185
         H            52.725334           28.924769           60.377969
         H            54.158595           28.502909           60.671215
         O            55.671147           28.597842           59.871119
         H            55.805999           28.233999           58.969070
         H            56.045329           29.488101           59.764173
784
ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 3.
         N            46.836660           21.327582           47.358165
         H            47.709563           21.815758           47.217016
         C            46.037703           20.974687           46.172950
         H            45.001822           21.273498           46.343682
         C            46.571108           21.759597           44.962742
         H            47.626982           21.527283           44.817441
         H            46.035983           21.431191           44.070313
         C            46.415781           23.246834           45.064586
         C            47.350658           24.106134           45.531983
         H            48.340452           23.831335           45.873797
         N            46.827128           25.384066           45.551239
         H            47.281457           26.196628           45.964763
         C            45.532951           25.415336           45.088148
         C            44.593362           26.446863           44.955321
         H            44.865135           27.451323           45.242879
         C            43.320002           26.150278           44.441065
         H            42.587760           26.935143           44.311035
         C            43.013097           24.830213           44.064099
         H            42.050218           24.605856           43.626677
         C            43.962413           23.802045           44.218143
         H            43.720173           22.797372           43.910760
         C            45.245341           24.063563           44.744557
         C            46.046166           19.454041           45.906962
         O            47.050163           18.791066           46.154132
         N            50.938067           39.008848           37.334460
         H            50.270615           39.608889           36.866122
         C            50.515405           37.673888           37.774101
         H            50.683724           37.611398           38.850474
         C            49.010826           37.473647           37.533889
         H            48.803057           37.556663           36.466496
         H            48.742813           36.461964           37.844635
         C            48.123507           38.441475           38.304447
         C            48.269987           38.585645           39.700109
         H            48.997958           38.003263           40.245284
         C            47.464582           39.493166           40.409228
         H            47.582423           39.603625           41.477824
         C            46.495302           40.252234           39.733700
         H            45.869839           40.942306           40.285614
         C            46.330688           40.097949           38.346548
         H            45.568138           40.667106           37.835323
         C            47.143242           39.198425           37.632600
         H            47.005047           39.094923           36.566925
         C            51.378408           36.558232           37.161369
         O            51.756041           35.634465           37.874514
         N            56.739054           31.234291           42.218336
         H            56.037259           31.872649           41.863454
         C            56.287095           30.009183           42.887410
         H            56.855717           29.917980           43.812904
         C            54.809042           30.150242           43.283521
         H            54.231388           30.505050           42.428247
         H            54.425751           29.164188           43.551850
         C            54.580287           31.049663           44.467460
         C            53.839932           32.183340           44.482283
         H            53.313966           32.579948           43.624139
         N            53.870069           32.743757           45.749697
         H            53.387855           33.589074           46.041331
         C            54.659907           32.008560           46.605059
         C            55.018514           32.175053           47.949867
         H            54.628449           33.010526           48.510895
         C            55.885994           31.247465           48.549432
         H            56.184120           31.370070           49.582058
         C            56.362529           30.156170           47.802538
         H            57.036194           29.447824           48.261059
         C            55.972660           29.983113           46.460793
         H            56.339672           29.132601           45.906736
         C            55.122416           30.912784           45.819702
         C            56.591824           28.708300           42.110969
         O            56.751904           27.659326           42.735718
         N            43.965115           46.886872           55.112142
         H            43.011662           47.227738           55.008285
         C            44.332623           45.700647           54.322545
         H            45.414793           45.578264           54.369282
         C            43.655609           44.442217           54.906140
         H            42.588341           44.529611           54.707032
         H            44.018556           43.568123           54.363731
         C            43.839453           44.203395           56.420933
         H            43.511438           45.084525           56.973247
         C            42.956820           43.025443           56.860680
         H            43.245131           42.118202           56.328220
         H            43.065051           42.862483           57.933644
         H            41.910751           43.249117           56.648033
         C            45.298296           43.903726           56.794581
         H            45.627253           42.988850           56.306541
         H            45.946056           44.723726           56.488570
         H            45.383603           43.780076           57.874554
         C            43.951422           45.888336           52.839784
         O            42.952743           46.509301           52.521888
         N            44.335505           43.235918           50.045154
         H            44.421046           43.116165           51.041506
         C            44.092656           42.036009           49.236313
         H            43.332173           42.271319           48.491634
         C            45.408888           41.668472           48.530041
         H            46.156274           41.368706           49.267101
         H            45.236976           40.848325           47.834847
         H            45.783908           42.522228           47.965517
         C            43.585604           40.848374           50.077389
         O            43.695391           40.873237           51.302926
         N            43.063008           39.797971           49.432036
         H            42.994768           39.873990           48.421806
         C            42.931270           38.470843           50.052202
         H            43.818950           38.329479           50.673755
         C            41.725478           38.403851           51.015583
         H            41.649496           37.383087           51.388917
         H            41.967083           39.019743           51.882531
         C            40.356755           38.831333           50.520672
         N            39.572574           39.772447           51.141572
         H            39.829696           40.340971           51.946211
         C            38.391366           39.807847           50.511212
         H            37.591586           40.477620           50.799064
         N            38.339654           38.902660           49.510084
         C            39.598438           38.277812           49.518622
         H            39.898654           37.468369           48.873932
         C            42.912193           37.276415           49.067823
         O            42.179413           37.256000           48.071202
         N            43.661825           36.228230           49.418236
         H            44.405697           36.415151           50.093344
         C            43.556669           34.858786           48.916619
         H            42.614282           34.765302           48.384300
         C            44.712717           34.591898           47.948960
         H            44.600126           33.610684           47.486518
         H            44.720486           35.349890           47.168100
         H            45.654929           34.627447           48.494457
         C            43.521985           33.832075           50.062318
         O            43.900609           34.133532           51.196405
         N            43.048911           32.615394           49.770117
         H            42.816002           32.434295           48.804901
         C            42.673371           31.609456           50.775057
         H            43.123956           31.877126           51.732645
         C            41.143864           31.642769           50.948906
         H            40.673897           31.338649           50.011852
         H            40.850641           30.921963           51.712940
         C            40.609460           33.001700           51.362195
         C            39.876773           33.782574           50.449078
         H            39.670405           33.407484           49.456200
         C            39.424637           35.061930           50.818375
         H            38.867383           35.660639           50.112297
         C            39.704831           35.567868           52.098855
         H            39.369859           36.558540           52.376103
         C            40.429476           34.786608           53.015006
         H            40.649891           35.174123           54.000194
         C            40.881231           33.506452           52.648533
         H            41.451996           32.919724           53.354746
         C            43.180942           30.198495           50.437052
         O            43.699930           29.951478           49.348619
         N            43.026263           29.265139           51.380379
         H            42.592470           29.564105           52.251248
         C            43.567271           27.905326           51.324210
         H            44.651873           28.002796           51.332075
         C            43.139063           27.174723           52.602345
         H            42.051753           27.095256           52.639337
         H            43.573398           26.175015           52.622077
         H            43.482638           27.717633           53.481685
         C            43.134323           27.096295           50.074283
         O            41.989205           27.256268           49.626900
         N            43.999427           26.188729           49.562443
         C            45.390751           26.035057           49.978582
         H            45.432489           25.663305           51.002496
         H            45.924427           26.983945           49.903318
         C            46.036877           25.022369           49.036881
         H            46.741640           24.377120           49.560839
         H            46.539727           25.548694           48.230483
         C            44.855331           24.237370           48.482154
         H            44.626441           23.410895           49.151912
         H            45.057906           23.849818           47.487367
         C            43.708092           25.252811           48.474150
         H            43.743734           25.814968           47.540539
         C            42.356446           24.533248           48.569381
         O            41.775667           24.378522           49.645323
         N            42.095418           29.445310           46.980831
         H            42.351187           29.500564           47.960533
         C            43.115881           29.850665           45.995377
         H            44.107996           29.963446           46.426496
         H            43.268761           29.146958           45.179328
         C            42.831380           31.188497           45.289912
         O            43.773880           31.904665           44.958815
         N            41.561645           31.505278           45.010485
         H            40.872468           30.824450           45.292278
         C            41.095944           32.752550           44.383642
         H            41.400660           32.749445           43.337875
         C            39.559028           32.856566           44.449565
         H            39.246905           32.813760           45.493502
         H            39.267053           33.833948           44.061989
         C            38.787150           31.798018           43.655471
         O            37.551392           31.714687           43.798579
         O            39.374999           31.047881           42.842702
         C            41.727061           33.981880           45.055044
         O            41.974272           33.973280           46.257319
         N            42.007527           35.037081           44.293865
         H            41.680147           35.025855           43.330042
         C            42.833369           36.173278           44.730591
         H            42.952964           36.158818           45.814605
         C            44.229746           36.048143           44.104815
         H            44.131655           36.037579           43.018785
         H            44.825800           36.917017           44.387987
         O            44.910239           34.873004           44.520198
         H            44.277686           34.144799           44.626452
         C            42.210605           37.526591           44.354090
         O            42.026129           37.832412           43.172251
         N            41.907601           38.351346           45.360606
         H            42.082340           38.038787           46.312276
         C            41.221471           39.642447           45.220707
         H            41.034371           39.826396           44.165732
         C            39.870053           39.582407           45.949547
         H            40.053828           39.517521           47.021690
         H            39.324621           40.507326           45.758512
         C            38.983786           38.433399           45.554388
         N            38.140014           37.743260           46.425414
         C            37.564299           36.795604           45.667036
         H            36.840306           36.075000           46.013302
         N            37.984529           36.859148           44.395266
         H            37.676029           36.237828           43.660418
         C            38.880772           37.896951           44.303912
         H            39.422928           38.222081           43.430902
         C            42.061759           40.817192           45.746085
         O            42.873594           40.636057           46.656478
         N            41.840282           42.014293           45.191065
         H            41.101297           42.081032           44.505053
         C            42.628149           43.228919           45.442712
         H            43.198311           43.108118           46.365153
         C            43.631063           43.426831           44.292174
         H            43.083980           43.530992           43.354612
         H            44.171246           44.361251           44.457809
         C            44.640406           42.297675           44.161153
         C            44.363996           41.185968           43.340157
         H            43.447506           41.151213           42.768905
         C            45.254898           40.098256           43.296684
         H            45.017276           39.236136           42.690167
         C            46.434257           40.123692           44.062942
         H            47.107801           39.279049           44.046658
         C            46.725693           41.242381           44.864112
         H            47.622934           41.265546           45.464484
         C            45.828984           42.325537           44.914806
         H            46.039576           43.172153           45.553489
         C            41.720131           44.455413           45.627179
         O            40.711631           44.594685           44.932123
         N            52.969346           43.409889           41.615223
         H            53.248417           44.230124           41.102271
         C            53.761165           42.178607           41.495721
         H            53.065889           41.363605           41.284286
         C            54.741686           42.273284           40.310691
         H            55.190864           41.288532           40.170482
         H            54.178972           42.492266           39.405931
         C            55.863953           43.290638           40.434972
         C            57.027889           42.978755           41.165286
         H            57.113910           42.027948           41.673959
         C            58.077355           43.910434           41.257688
         H            58.951497           43.676927           41.850474
         C            57.975772           45.152643           40.607083
         H            58.774970           45.876575           40.695340
         C            56.820126           45.464383           39.868937
         H            56.731449           46.427601           39.384640
         C            55.764524           44.537845           39.787174
         H            54.875391           44.792818           39.228100
         C            54.487066           41.777991           42.792213
         O            54.825316           40.607069           42.945909
         N            54.759070           42.735646           43.688344
         H            54.427407           43.670447           43.489309
         C            55.297204           42.495689           45.027505
         H            56.050896           41.709550           44.962667
         C            55.957444           43.801047           45.537399
         H            56.406014           44.314454           44.685201
         H            55.185894           44.458364           45.932920
         C            57.060691           43.681013           46.609562
         H            57.369315           44.697597           46.859664
         C            56.567191           43.028177           47.901375
         H            55.661805           43.527272           48.247614
         H            56.362921           41.972044           47.730799
         H            57.332741           43.116761           48.673386
         C            58.300785           42.947096           46.079957
         H            59.093699           42.992567           46.827479
         H            58.070367           41.901138           45.877831
         H            58.653117           43.423872           45.165066
         C            54.174335           41.956573           45.927991
         O            54.272331           40.826072           46.395039
         N            53.094123           42.723935           46.112902
         H            53.092977           43.624378           45.633616
         C            51.939512           42.370869           46.968243
         H            52.310317           42.334708           47.990314
         C            50.829368           43.450501           46.913658
         H            50.555685           43.608712           45.868325
         C            49.563672           43.044628           47.690604
         H            48.846606           43.865994           47.691207
         H            49.087921           42.183870           47.221261
         H            49.818979           42.793973           48.719993
         C            51.348748           44.783281           47.480888
         H            51.664519           44.652974           48.515317
         H            52.194767           45.147180           46.900905
         H            50.557658           45.531731           47.442007
         C            51.376997           40.978008           46.640529
         O            51.260028           40.130991           47.528183
         N            51.066149           40.723059           45.362123
         H            51.193409           41.472579           44.687579
         C            50.488985           39.467213           44.874112
         H            49.492288           39.364510           45.308852
         C            50.331997           39.563281           43.350670
         H            49.858440           38.653878           42.976207
         H            49.702991           40.418454           43.096604
         H            51.309009           39.679995           42.880286
         C            51.264917           38.200798           45.288280
         O            50.648636           37.153893           45.464966
         N            52.592148           38.275325           45.459703
         H            53.023745           39.188122           45.376849
         C            53.430740           37.142072           45.865765
         H            53.332630           36.361083           45.109878
         C            54.897588           37.593103           45.901785
         H            55.044537           38.342971           46.680177
         H            55.537687           36.736013           46.116213
         H            55.182732           38.019119           44.938844
         C            52.988609           36.510586           47.200033
         O            52.944623           35.286926           47.306469
         N            52.667830           37.337115           48.200421
         H            52.697743           38.325480           47.984603
         C            52.174821           36.918555           49.519895
         H            52.880489           36.210735           49.960804
         C            52.103617           38.163201           50.425064
         H            53.109311           38.565369           50.558640
         H            51.502568           38.930172           49.933807
         C            51.497411           37.911392           51.791738
         N            52.211141           37.734146           52.979804
         H            53.205077           37.712379           53.074357
         C            51.313757           37.607153           54.022358
         H            51.579209           37.481425           55.080101
         N            50.045818           37.739174           53.518088
         C            50.150741           37.917393           52.132641
         H            49.339913           38.082405           51.400105
         C            50.826114           36.174017           49.425551
         O            50.696868           35.061764           49.937319
         N            49.828792           36.768888           48.761554
         H            49.999641           37.681968           48.367966
         C            48.514701           36.155472           48.521747
         H            48.053899           35.936765           49.485734
         C            47.594951           37.125073           47.758484
         H            48.036079           37.351621           46.786548
         H            46.638949           36.637476           47.581595
         C            47.332672           38.447876           48.496123
         H            48.263288           39.029800           48.483652
         H            46.598888           39.006194           47.905027
         C            46.816350           38.289155           49.930556
         O            47.272306           39.057254           50.825710
         O            46.016257           37.378841           50.253061
         C            48.643739           34.817089           47.776854
         O            48.099802           33.801665           48.211642
         N            49.417400           34.778961           46.686529
         H            49.834087           35.641585           46.354361
         C            49.729381           33.537651           45.975726
         H            48.787763           33.092168           45.655335
         C            50.559223           33.829101           44.714035
         H            51.365735           34.518316           44.965788
         H            51.017893           32.886922           44.411915
         C            49.813924           34.365176           43.493223
         C            48.560761           35.011568           43.587057
         H            48.065317           35.156940           44.534677
         C            47.903906           35.466828           42.429983
         H            46.934276           35.936715           42.519880
         C            48.491862           35.288627           41.167367
         H            47.973302           35.619860           40.279539
         C            49.741826           34.656429           41.064840
         H            50.189930           34.501449           40.094051
         C            50.392815           34.188666           42.220503
         H            51.341473           33.680855           42.125126
         C            50.401385           32.499047           46.895714
         O            50.145821           31.309947           46.740317
         N            51.211837           32.922902           47.874472
         H            51.370419           33.921797           47.937347
         C            51.758110           32.085617           48.952783
         H            52.413459           31.281654           48.616652
         H            52.351738           32.622869           49.692661
         C            50.639777           31.404089           49.747349
         O            50.656948           30.185290           49.923496
         N            49.646274           32.164416           50.210686
         H            49.695402           33.159265           50.001877
         C            48.440616           31.594653           50.829705
         H            48.752941           31.023627           51.702172
         C            47.485355           32.692549           51.310315
         H            47.270625           33.396366           50.507580
         H            46.537199           32.234899           51.598519
         C            48.017402           33.438746           52.498213
         N            47.916866           32.985067           53.816271
         H            47.437291           32.179238           54.160034
         C            48.452497           33.937825           54.651796
         H            48.513918           33.883847           55.744719
         N            48.926885           34.979011           53.884049
         C            48.643341           34.677351           52.540592
         H            48.893379           35.340565           51.702922
         C            47.720350           30.590856           49.914236
         O            47.372638           29.497533           50.371878
         N            47.536411           30.938088           48.634580
         H            47.810193           31.882347           48.369084
         C            46.975466           30.063383           47.602677
         H            45.982254           29.758359           47.938364
         C            46.811169           30.857578           46.299102
         H            46.280338           30.252828           45.563667
         H            46.241202           31.770342           46.482903
         H            47.782192           31.115060           45.885360
         C            47.773367           28.761301           47.384992
         O            47.170077           27.741297           47.061430
         N            49.104675           28.754300           47.552483
         H            49.553576           29.651061           47.707632
         C            49.915378           27.519657           47.557417
         H            49.708675           26.963534           46.642720
         C            51.431507           27.799030           47.605750
         H            51.674208           28.340052           48.519103
         H            51.941436           26.836436           47.660600
         C            52.035855           28.556179           46.415237
         H            51.708608           29.591113           46.436421
         H            53.116915           28.578343           46.560475
         S            51.725672           27.870972           44.765625
         C            50.314834           28.895304           44.274798
         H            49.459555           28.686523           44.914720
         H            50.578240           29.949795           44.363897
         H            50.047444           28.677599           43.242782
         C            49.548253           26.588569           48.723972
         O            49.641470           25.370631           48.574696
         N            49.181273           27.151344           49.883065
         H            49.038341           28.154324           49.861825
         C            48.835821           26.421640           51.113893
         H            47.772268           26.385470           51.336989
         H            49.128731           25.373733           51.121966
         C            49.473199           27.011583           52.377661
         O            49.219806           26.504864           53.471785
         N            50.299893           28.057556           52.251211
         H            50.430007           28.448678           51.328264
         C            51.015327           28.688077           53.367086
         H            51.429336           27.903569           54.004066
         C            52.167669           29.561546           52.822170
         H            51.733525           30.411807           52.296618
         H            52.733667           29.958016           53.667065
         C            53.154111           28.852649           51.872686
         H            52.613134           28.445617           51.017766
         C            54.185926           29.856550           51.342324
         H            53.679693           30.660279           50.808606
         H            54.759020           30.281222           52.167673
         H            54.867689           29.355198           50.654815
         C            53.889366           27.708722           52.575996
         H            54.458823           28.093644           53.422722
         H            53.182858           26.960081           52.929345
         H            54.565215           27.233495           51.870144
         C            50.086037           29.537924           54.247096
         O            48.990441           29.924821           53.830723
         N            50.558939           29.882448           55.442537
         H            51.427574           29.455580           55.745294
         C            49.951204           30.865899           56.337739
         H            49.335011           31.520321           55.727472
         C            49.061852           30.152189           57.378360
         H            49.426527           29.138884           57.555451
         H            49.115330           30.678544           58.325924
         C            47.585531           30.099135           56.960241
         H            47.482921           29.445496           56.093068
         H            47.003539           29.676654           57.777948
         C            47.025731           31.483031           56.630264
         O            47.383595           32.468957           57.318835
         O            46.288528           31.606719           55.625721
         C            50.991116           31.802935           56.980052
         O            52.192417           31.680271           56.734367
         N            50.523851           32.801058           57.739188
         H            49.522907           32.830956           57.907337
         C            51.347937           33.916175           58.220884
         H            51.768157           34.389040           57.338842
         C            50.480833           34.950882           58.965596
         H            49.863670           34.441662           59.706106
         H            51.140731           35.630032           59.509898
         C            49.616358           35.806995           58.085583
         N            48.449916           36.491266           58.459746
         H            47.988556           36.480517           59.341242
         C            47.983244           37.194676           57.360151
         H            47.086603           37.838343           57.324741
         N            48.838836           36.965379           56.311224
         C            49.858497           36.139103           56.768546
         H            50.689136           35.822892           56.130940
         C            52.563185           33.521556           59.083377
         O            52.509664           32.610614           59.911918
         N            53.643609           34.286024           58.931831
         H            53.546871           35.094915           58.326047
         C            54.875527           34.227677           59.728100
         H            54.860198           33.354588           60.382024
         C            56.076772           34.089137           58.777171
         H            55.913328           33.221440           58.138180
         H            56.149642           34.977026           58.147755
         O            57.297297           33.911428           59.472023
         H            57.950247           33.517005           58.851147
         C            54.997146           35.484560           60.608932
         O            54.286113           36.471003           60.396629
         N            55.897186           35.463369           61.593552
         H            56.479670           34.635718           61.687187
         C            56.185458           36.582666           62.497819
         H            55.568305           37.443716           62.231448
         C            55.843313           36.167406           63.945169
         H            56.307369           35.205010           64.167159
         H            56.242943           36.906268           64.639921
         C            54.328164           36.081060           64.185625
         H            53.898236           37.073951           64.056002
         H            53.885032           35.412495           63.446940
         C            53.958834           35.570678           65.580764
         O            54.701516           35.664041           66.558337
         N            52.780892           35.009951           65.752347
         H            52.630622           34.541826           66.638674
         H            52.129385           34.889599           64.980162
         C            57.642375           37.062307           62.361490
         O            58.098188           37.871739           63.168531
         N            60.596120           37.927488           56.130228
         H            60.872404           37.746629           57.090883
         C            60.100516           36.823005           55.305618
         H            60.797704           36.692728           54.475679
         C            60.122260           35.546693           56.145635
         H            61.076440           35.459214           56.666471
         H            59.304763           35.555669           56.865719
         H            60.012582           34.685675           55.493925
         C            58.704337           37.108061           54.708311
         O            57.876132           37.790043           55.313265
         N            58.435426           36.583416           53.509897
         H            59.091046           35.881079           53.179454
         C            57.254065           36.841155           52.674484
         H            57.290919           37.885583           52.360431
         C            57.342140           35.939090           51.425626
         H            58.283125           36.149332           50.913966
         H            57.364131           34.900371           51.756180
         C            56.184909           36.068805           50.414874
         H            55.250969           35.763953           50.889054
         C            56.026669           37.501506           49.894640
         H            55.651974           38.138397           50.693078
         H            56.985545           37.885011           49.549892
         H            55.312504           37.526642           49.073629
         C            56.447937           35.122381           49.237541
         H            56.522414           34.097834           49.602446
         H            55.629184           35.185618           48.520505
         H            57.379784           35.386788           48.740596
         C            55.920951           36.665094           53.410454
         O            54.993796           37.440393           53.179889
         N            55.783869           35.642150           54.258605
         H            56.574513           35.022242           54.402918
         C            54.519482           35.370012           54.953236
         H            53.706643           35.583458           54.260084
         C            54.397231           33.880329           55.306007
         H            55.164629           33.607469           56.027175
         H            53.428339           33.713448           55.771930
         C            54.507106           32.961486           54.077091
         H            55.539776           32.979507           53.725420
         H            54.300805           31.939934           54.398757
         S            53.431331           33.339603           52.661301
         C            51.806977           33.182854           53.443432
         H            51.737483           32.234854           53.975599
         H            51.649339           34.000608           54.145038
         H            51.032296           33.226371           52.677818
         C            54.257397           36.282766           56.164357
         O            53.166019           36.210676           56.727468
         N            55.180643           37.165611           56.561196
         H            56.062091           37.205656           56.058535
         C            54.865443           38.309856           57.424736
         H            54.161400           37.995750           58.195901
         C            56.144917           38.764423           58.137873
         H            56.551425           37.947125           58.735745
         H            56.899933           39.088590           57.421673
         H            55.915625           39.597517           58.802882
         C            54.244110           39.433881           56.555963
         O            54.906088           39.886001           55.616204
         N            52.987672           39.868449           56.792212
         C            52.162452           39.503062           57.936478
         H            52.651491           39.779699           58.871255
         H            51.956919           38.431624           57.917709
         C            50.853140           40.272951           57.781352
         H            50.946215           41.262373           58.232535
         H            50.009670           39.728444           58.207333
         C            50.743357           40.400335           56.265191
         H            50.049251           41.186545           55.971471
         H            50.403089           39.451470           55.854217
         C            52.199409           40.660954           55.836890
         H            52.344076           40.281614           54.824941
         C            52.551405           42.164640           55.833402
         O            51.674555           43.004347           55.644578
         N            53.827601           42.530035           55.996550
         H            54.530630           41.798866           56.028057
         C            54.278463           43.922053           56.176156
         H            53.410051           44.578666           56.250167
         C            55.058898           44.091760           57.502945
         H            55.963429           43.485637           57.459587
         C            55.472125           45.568219           57.668307
         H            54.587656           46.200435           57.756254
         H            56.090015           45.689478           58.557712
         H            56.068739           45.902498           56.819988
         C            54.201171           43.609049           58.700114
         H            53.251327           44.142655           58.699754
         H            53.988672           42.546174           58.581397
         C            54.854924           43.778224           60.075960
         H            54.921112           44.831422           60.339492
         H            54.248143           43.275273           60.828719
         H            55.853958           43.346242           60.068440
         C            55.075512           44.368719           54.947255
         O            56.230366           43.992015           54.753873
         N            63.583934           41.580356           44.663874
         H            63.955530           41.225873           43.791904
         C            62.816952           40.653062           45.488930
         H            63.063095           40.839433           46.536781
         C            61.321027           40.936483           45.286416
         H            61.093422           41.923757           45.689309
         H            61.106123           40.959162           44.216904
         C            60.408206           39.917729           45.942568
         C            60.205466           39.940509           47.335865
         H            60.673143           40.698370           47.949452
         C            59.393303           38.967267           47.943296
         H            59.240772           38.987931           49.014442
         C            58.783217           37.971073           47.161000
         H            58.158527           37.224446           47.626717
         C            58.981894           37.946102           45.770718
         H            58.507082           37.179933           45.174641
         C            59.795080           38.917287           45.162092
         H            59.951731           38.884595           44.093780
         C            63.155750           39.185911           45.171130
         O            63.247890           38.795978           44.000186
        Zn            48.230232           36.883445           54.330277
         C            45.481245           39.201101           53.953459
         H            45.443422           38.793600           52.929931
         H            44.679423           38.831353           54.601217
         S            47.199324           39.116049           54.771988
         C            46.065327           40.534251           54.165606
         H            45.701206           41.129763           55.027495
         C            46.647622           41.311953           53.040499
         H            47.294738           40.643212           52.423223
         H            45.827106           41.629588           52.361738
         S            47.586624           42.777875           53.582099
         O            47.921531           42.642924           54.992539
         O            46.811956           43.931705           53.183934
         C            49.052773           42.682498           52.684861
         C            49.529469           43.844810           52.044269
         C            50.721005           43.825740           51.302125
         H            51.065769           44.719580           50.805282
         H            48.968210           44.765636           52.133619
         C            49.824330           41.502402           52.608848
         H            49.499171           40.606739           53.121130
         C            51.019927           41.484202           51.866730
         H            51.610949           40.587183           51.811525
         C            51.460861           42.641950           51.205229
         O            52.613273           42.639945           50.458068
         C            53.777874           42.064240           50.905732
         C            54.182239           42.188606           52.245956
         H            53.561582           42.712677           52.958083
         C            55.404907           41.634108           52.658678
         H            55.720370           41.734473           53.686274
         C            56.231283           40.970299           51.736954
         H            57.179975           40.565964           52.066362
         C            55.823191           40.844508           50.397621
         H            56.463699           40.344484           49.685772
         C            54.587483           41.378062           49.987590
         H            54.261684           41.287869           48.962856
         O            46.396283           36.105763           54.899930
         H            45.677735           35.811352           54.309627
         H            46.234657           35.604113           55.719113
         O            57.509073           40.465368           55.039628
         H            56.559643           40.315295           55.182670
         H            57.875259           39.578576           55.189202
         O            45.246507           36.861208           63.011825
         H            44.645551           36.101577           62.867896
         H            45.557517           36.683820           63.921882
         O            45.784192           34.590867           57.054956
         H            46.446972           33.896218           57.267726
         H            45.050382           34.045669           56.709869
         O            44.287620           34.976639           53.684963
         H            44.128643           34.720474           52.751432
         H            43.604369           35.666526           53.838340
         O            47.827843           40.868897           60.781816
         H            48.196275           40.147647           61.302333
         H            48.606612           41.449676           60.651466
         O            50.230429           34.678512           64.398113
         H            49.959847           33.935170           63.831286
         H            49.500168           34.724292           65.046361
         O            42.632109           36.957582           54.496496
         H            42.859331           37.011063           55.436957
         H            41.877569           37.575875           54.410609
         O            41.820944           35.070255           58.349618
         H            42.407717           35.538105           57.725244
         H            41.332710           34.438122           57.782381
         O            44.102309           33.024686           55.611683
         H            44.925596           32.488396           55.519368
         H            44.138749           33.622621           54.837917
         O            45.975309           34.283599           60.494866
         H            45.076884           33.977961           60.246507
         H            45.943348           35.235957           60.272781
         O            47.913604           32.569138           59.823397
         H            47.195824           33.151685           60.143471
         H            47.682987           32.492592           58.866746
         O            46.726937           28.704645           52.956191
         H            47.536707           29.085862           53.348646
         H            46.843904           28.906692           52.009439
         O            52.177714           38.104907           60.875579
         H            51.809790           37.602522           61.632023
         H            52.981883           37.595767           60.663713
         O            44.817283           29.698300           54.685627
         H            45.433800           29.309000           54.038010
         H            45.352495           30.436522           55.061323
         O            42.205508           31.425798           56.649085
         H            42.888654           32.022363           56.273029
         H            42.636709           31.096046           57.458142
         O            52.213223           40.750349           61.611693
         H            52.092256           39.824384           61.314890
         H            53.185704           40.854500           61.504327
         O            49.145510           38.065495           65.786360
         H            48.654329           37.809739           64.976476
         H            49.979934           38.417660           65.417243
         O            42.271181           30.279889           54.030918
         H            41.926946           30.639291           54.863222
         H            43.193818           30.062930           54.271033
         O            49.458005           32.557640           62.806494
         H            48.767340           32.125892           63.353218
         H            49.523392           31.928959           62.061584
         O            46.170261           36.979836           60.393548
         H            45.934267           37.888689           60.103343
         H            45.872806           36.988502           61.322772
         O            52.270107           32.633484           62.604574
         H            51.313898           32.779389           62.678487
         H            52.399602           32.591171           61.635679
         O            47.532875           34.578581           62.681275
         H            48.264420           33.966609           62.496121
         H            46.972849           34.495833           61.881843
         O            54.200976           29.840123           56.378722
         H            55.047217           30.265108           56.140587
         H            53.613080           30.595800           56.570905
         O            43.789177           36.580947           57.130105
         H            44.544319           35.967596           57.179584
         H            44.047193           37.296644           57.721716
         O            56.697363           30.875900           55.872127
         H            56.892618           31.810408           55.656826
         H            57.554250           30.454776           55.684837
         O            45.501266           39.510108           59.889242
         H            44.722814           39.942197           60.287418
         H            46.220762           40.140671           60.067257
         O            45.823060           33.249829           64.371294
         H            46.396031           33.860951           63.864509
         H            46.348921           32.422048           64.318500
         O            48.042394           37.234943           63.451953
         H            47.159394           37.532148           63.199785
         H            48.019127           36.292355           63.211147
         O            44.154213           27.673822           56.536901
         H            44.160075           28.539703           56.094525
         H            44.733303           27.154980           55.946699
         O            52.465503           27.798049           56.436105
         H            53.029371           27.101078           56.035348
         H            53.100203           28.537977           56.525907
         O            57.580435           33.121729           62.609166
         H            57.899398           32.440225           61.989441
         H            56.649380           32.858172           62.762438
         O            51.193142           29.325909           62.654537
         H            51.948353           29.028863           62.105631
         H            50.578658           29.687363           61.992175
         O            56.908403           30.795539           58.680174
         H            56.540306           30.641923           57.795253
         H            57.677078           31.360656           58.470149
         O            42.964376           38.471536           63.215158
         H            42.529793           37.737984           63.704269
         H            43.884748           38.159185           63.180921
         O            49.299992           30.585892           60.915213
         H            48.704793           29.814537           60.786817
         H            48.786403           31.302924           60.473516
         O            51.345417           36.801385           63.062383
         H            51.412560           37.485153           63.755494
         H            50.818200           36.104452           63.490579
         O            43.442606           33.502770           59.881721
         H            42.866364           34.106547           59.370132
         H            42.894286           33.306311           60.669595
         O            45.811399           26.515274           54.675246
         H            46.174356           27.166622           54.050938
         H            46.616070           26.076130           55.021043
         O            47.706519           28.456398           60.490091
         H            47.037625           28.139595           59.840375
         H            48.411025           27.777231           60.405452
         O            51.685773           30.052288           59.628285
         H            52.091675           30.934893           59.541463
         H            50.787133           30.261802           59.929333
         O            51.537922           30.861495           64.844999
         H            51.437869           30.256026           64.079788
         H            51.951442           31.631128           64.423096
         O            54.982398           32.503055           62.971531
         H            54.986270           31.785020           63.634597
         H            54.027147           32.636731           62.829044
         O            58.421692           30.981357           61.018384
         H            59.134716           31.014731           60.351736
         H            57.643249           30.874610           60.446430
         O            54.795158           30.603885           64.895905
         H            54.222404           29.816485           64.982634
         H            54.641388           31.083442           65.735545
         O            53.255074           28.423613           61.040152
         H            52.726345           28.921119           60.379182
         H            54.160797           28.503106           60.672508
         O            55.672208           28.599333           59.870667
         H            55.807176           28.234669           58.968964
         H            56.045159           29.489989           59.762697
784
ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 4.
         N            46.836822           21.327029           47.357892
         H            47.709599           21.815344           47.216448
         C            46.037694           20.972949           46.173042
         H            45.001894           21.272212           46.343517
         C            46.570416           21.754320           44.960524
         H            47.626111           21.521435           44.815047
         H            46.034462           21.424079           44.069261
         C            46.415486           23.241238           45.059170
         C            47.351665           24.100315           45.523669
         H            48.341733           23.825478           45.864702
         N            46.828604           25.378095           45.541643
         H            47.284004           26.190481           45.954346
         C            45.533384           25.409718           45.081675
         C            44.593818           26.441505           44.950273
         H            44.866198           27.446095           45.236848
         C            43.319434           26.145012           44.438562
         H            42.587173           26.930056           44.309674
         C            43.011684           24.824912           44.062370
         H            42.048091           24.600672           43.626479
         C            43.961005           23.796554           44.215299
         H            43.718161           22.791908           43.908508
         C            45.244764           24.057861           44.739751
         C            46.045951           19.452657           45.908249
         O            47.049632           18.789321           46.155945
         N            50.938093           39.008857           37.334424
         H            50.270663           39.608901           36.866058
         C            50.515379           37.673916           37.774022
         H            50.683588           37.611376           38.850409
         C            49.010820           37.473894           37.533605
         H            48.803159           37.557352           36.466224
         H            48.742652           36.462126           37.843902
         C            48.123598           38.441598           38.304445
         C            48.270108           38.585421           39.700146
         H            48.998049           38.002899           40.245199
         C            47.464752           39.492787           40.409511
         H            47.582569           39.602908           41.478144
         C            46.495521           40.252095           39.734190
         H            45.870071           40.942028           40.286293
         C            46.330922           40.098215           38.346993
         H            45.568404           40.667557           37.835930
         C            47.143415           39.198831           37.632801
         H            47.005229           39.095646           36.567095
         C            51.378395           36.558243           37.161350
         O            51.756094           35.634513           37.874508
         N            56.738993           31.234417           42.218401
         H            56.037299           31.872821           41.863391
         C            56.286653           30.009169           42.887028
         H            56.854031           29.918243           43.813281
         C            54.807809           30.149068           43.280520
         H            54.231768           30.505537           42.424850
         H            54.424247           29.162265           43.545696
         C            54.575630           31.045313           44.466116
         C            53.832938           32.177385           44.482310
         H            53.308138           32.575086           43.623976
         N            53.858204           32.733923           45.751534
         H            53.373878           33.577672           46.044338
         C            54.647278           31.997897           46.606801
         C            55.001869           32.161230           47.953020
         H            54.607222           32.993331           48.515840
         C            55.872794           31.235846           48.550978
         H            56.169371           31.357002           49.584182
         C            56.355062           30.148729           47.801708
         H            57.031203           29.442007           48.259018
         C            55.967799           29.977759           46.458990
         H            56.338964           29.130188           45.903213
         C            55.115468           30.906264           45.819025
         C            56.592568           28.708399           42.110992
         O            56.753634           27.659656           42.735898
         N            43.965711           46.885911           55.112406
         H            43.011987           47.226061           55.008540
         C            44.333818           45.700016           54.322059
         H            45.416078           45.576343           54.367824
         C            43.655831           44.441633           54.904211
         H            42.587777           44.533333           54.711406
         H            44.012823           43.568392           54.356436
         C            43.848086           44.196698           56.416805
         H            43.529132           45.077888           56.974292
         C            42.961723           43.022349           56.858630
         H            43.241381           42.115198           56.321419
         H            43.076065           42.855373           57.930335
         H            41.915553           43.252583           56.653569
         C            45.307939           43.887386           56.778345
         H            45.628783           42.973992           56.281738
         H            45.957344           44.706616           56.473369
         H            45.400109           43.756155           57.856855
         C            43.952065           45.888652           52.839808
         O            42.953897           46.510597           52.522436
         N            44.336304           43.236047           50.045645
         H            44.422890           43.117117           51.042096
         C            44.093616           42.035342           49.237999
         H            43.334620           42.270398           48.491733
         C            45.410726           41.665471           48.534474
         H            46.156427           41.365541           49.273182
         H            45.239259           40.844575           47.839974
         H            45.787593           42.518265           47.969700
         C            43.583845           40.849382           50.079857
         O            43.690602           40.876158           51.305632
         N            43.062581           39.798349           49.434656
         H            42.996315           39.873287           48.424258
         C            42.931859           38.471108           50.054850
         H            43.818273           38.330685           50.678179
         C            41.724927           38.402119           51.016467
         H            41.648974           37.380724           51.388099
         H            41.965613           39.016579           51.884686
         C            40.356709           38.830241           50.520912
         N            39.572459           39.771222           51.141865
         H            39.829559           40.339203           51.946894
         C            38.391517           39.807015           50.511034
         H            37.591692           40.476685           50.798970
         N            38.340103           38.902331           49.509404
         C            39.598901           38.277344           49.518174
         H            39.899784           37.468299           48.873254
         C            42.915886           37.277857           49.069001
         O            42.184041           37.258489           48.071533
         N            43.666897           36.229693           49.417158
         H            44.405635           36.413302           50.099053
         C            43.558748           34.861379           48.911369
         H            42.614691           34.770372           48.381630
         C            44.711283           34.595510           47.939798
         H            44.597911           33.614502           47.477022
         H            44.716607           35.354148           47.159682
         H            45.654377           34.630726           48.483279
         C            43.526417           33.830652           50.053146
         O            43.910406           34.128212           51.185778
         N            43.050385           32.615212           49.760419
         H            42.812949           32.436286           48.795933
         C            42.675865           31.609481           50.766300
         H            43.126044           31.878385           51.723780
         C            41.146364           31.642016           50.940352
         H            40.676401           31.339104           50.002920
         H            40.853410           30.920095           51.703413
         C            40.611528           33.000113           51.355904
         C            39.876524           33.781354           50.444983
         H            39.668904           33.407086           49.452088
         C            39.423936           35.059974           50.816425
         H            38.865310           35.659247           50.111922
         C            39.705607           35.564605           52.097093
         H            39.370519           36.554736           52.376121
         C            40.432163           34.782747           53.011187
         H            40.653966           35.169111           53.996520
         C            40.884776           33.503598           52.642401
         H            41.457583           32.916912           53.347027
         C            43.184829           30.198397           50.430712
         O            43.705475           29.950517           49.343270
         N            43.029083           29.265762           51.374779
         H            42.593842           29.565222           52.244778
         C            43.569175           27.905393           51.319878
         H            44.653908           28.001794           51.329186
         C            43.138076           27.174437           52.596960
         H            42.050646           27.095734           52.631987
         H            43.571649           26.174407           52.617000
         H            43.480203           27.716261           53.477346
         C            43.136906           27.096447           50.069855
         O            41.991913           27.256443           49.622075
         N            44.001826           26.188157           49.559026
         C            45.393101           26.034006           49.975195
         H            45.434666           25.663531           50.999590
         H            45.927322           26.982469           49.898598
         C            46.038378           25.019490           49.034757
         H            46.742303           24.374167           49.559731
         H            46.542030           25.543858           48.227612
         C            44.856246           24.235043           48.480522
         H            44.626858           23.409079           49.150754
         H            45.058565           23.847057           47.485776
         C            43.709622           25.251171           48.472070
         H            43.745135           25.812280           47.537811
         C            42.357541           24.532683           48.568956
         O            41.777495           24.378304           49.645343
         N            42.095655           29.445264           46.980119
         H            42.352285           29.500361           47.959612
         C            43.115364           29.850492           45.993662
         H            44.107867           29.963980           46.423584
         H            43.267914           29.146340           45.177880
         C            42.830192           31.188092           45.288047
         O            43.772399           31.903848           44.955344
         N            41.560277           31.505344           45.010187
         H            40.871074           30.825237           45.293634
         C            41.094752           32.752580           44.383187
         H            41.399370           32.749196           43.337397
         C            39.557890           32.856720           44.449211
         H            39.245809           32.813838           45.493160
         H            39.265951           33.834127           44.061670
         C            38.786115           31.798146           43.655048
         O            37.550374           31.714635           43.798163
         O            39.374016           31.048166           42.842158
         C            41.726258           33.981893           45.054317
         O            41.973644           33.973312           46.256531
         N            42.006844           35.036987           44.292986
         H            41.679256           35.025587           43.329253
         C            42.833132           36.173133           44.729051
         H            42.953750           36.158433           45.812928
         C            44.228806           36.048405           44.101472
         H            44.129384           36.039624           43.015565
         H            44.825454           36.916680           44.385218
         O            44.909708           34.872456           44.513835
         H            44.276845           34.144869           44.622406
         C            42.210083           37.526622           44.353572
         O            42.024683           37.832862           43.171971
         N            41.908150           38.351204           45.360563
         H            42.083947           38.038665           46.312077
         C            41.222039           39.642406           45.221558
         H            41.034444           39.826833           44.166747
         C            39.870877           39.582142           45.950864
         H            40.055081           39.516287           47.022866
         H            39.325626           40.507379           45.760870
         C            38.984130           38.433720           45.555016
         N            38.140188           37.743270           46.425622
         C            37.564268           36.796141           45.666748
         H            36.840235           36.075411           46.012690
         N            37.984424           36.860394           44.394990
         H            37.675858           36.239522           43.659800
         C            38.880852           37.898089           44.304211
         H            39.423052           38.223613           43.431381
         C            42.062613           40.816980           45.746896
         O            42.875003           40.635817           46.656828
         N            41.840743           42.014064           45.191978
         H            41.101417           42.080644           44.506324
         C            42.628400           43.228845           45.443296
         H            43.198487           43.108328           46.365822
         C            43.631325           43.426658           44.292762
         H            43.084225           43.531090           43.355237
         H            44.171764           44.360907           44.458517
         C            44.640352           42.297257           44.161563
         C            44.364167           41.186384           43.339369
         H            43.448075           41.152452           42.767426
         C            45.254734           40.098411           43.295591
         H            45.017263           39.236893           42.688162
         C            46.433517           40.122753           44.062771
         H            47.106757           39.277875           44.046244
         C            46.724669           41.240564           44.865269
         H            47.621376           41.262801           45.466461
         C            45.828283           42.323976           44.916279
         H            46.038565           43.169877           45.556016
         C            41.720206           44.455247           45.627346
         O            40.711811           44.594397           44.932101
         N            52.969505           43.410210           41.615366
         H            53.248354           44.230611           41.102564
         C            53.761487           42.179133           41.495298
         H            53.066282           41.364206           41.283328
         C            54.742064           42.274582           40.310356
         H            55.190650           41.289713           40.169100
         H            54.179415           42.494834           39.405842
         C            55.865054           43.291069           40.435653
         C            57.028721           42.977719           41.165787
         H            57.114009           42.026429           41.673676
         C            58.078926           43.908494           41.258986
         H            58.952872           43.673834           41.851608
         C            57.978397           45.151267           40.609307
         H            58.778197           45.874470           40.698120
         C            56.823052           45.464474           39.871313
         H            56.735215           46.428109           39.387696
         C            55.766695           44.538853           39.788795
         H            54.877831           44.794964           39.229816
         C            54.487316           41.777794           42.791590
         O            54.825509           40.606765           42.944563
         N            54.759464           42.734860           43.688346
         H            54.428095           43.669882           43.489837
         C            55.297313           42.493604           45.027426
         H            56.050864           41.707387           44.961967
         C            55.957905           43.798281           45.538606
         H            56.410938           44.309751           44.687586
         H            55.185923           44.457520           45.930016
         C            57.056368           43.677741           46.615702
         H            57.366647           44.694102           46.864645
         C            56.555839           43.029484           47.907107
         H            55.648982           43.530152           48.247111
         H            56.351919           41.972944           47.738815
         H            57.317490           43.120003           48.682739
         C            58.296770           42.939046           46.093553
         H            59.086266           42.983906           46.844732
         H            58.064407           41.893244           45.892739
         H            58.654753           43.412786           45.179285
         C            54.174194           41.953804           45.927157
         O            54.272254           40.822999           46.393598
         N            53.094016           42.721204           46.112373
         H            53.092824           43.621774           45.633331
         C            51.939238           42.367868           46.967421
         H            52.309674           42.331925           47.989623
         C            50.828830           43.447312           46.912561
         H            50.555092           43.605015           45.867180
         C            49.563288           43.041728           47.689907
         H            48.845587           43.862546           47.688788
         H            49.088347           42.179749           47.222009
         H            49.818476           42.793289           48.719899
         C            51.347538           44.780589           47.479409
         H            51.660415           44.651581           48.514915
         H            52.195227           45.143356           46.901163
         H            50.556963           45.529432           47.437504
         C            51.377461           40.974630           46.639726
         O            51.260119           40.128000           47.527697
         N            51.067907           40.718887           45.361145
         H            51.195545           41.468259           44.686507
         C            50.489603           39.463444           44.873248
         H            49.492097           39.362806           45.306623
         C            50.334643           39.558797           43.349552
         H            49.860188           38.649850           42.975093
         H            49.707125           40.414679           43.094199
         H            51.312375           39.673802           42.880257
         C            51.262264           38.195501           45.289195
         O            50.643620           37.149733           45.464050
         N            52.589125           38.267065           45.464470
         H            53.022854           39.178970           45.382561
         C            53.424540           37.131518           45.871342
         H            53.329792           36.352845           45.112638
         C            54.891370           37.581902           45.916056
         H            55.033923           38.332066           46.695044
         H            55.530013           36.724669           46.134325
         H            55.182335           38.007648           44.954744
         C            52.975638           36.496127           47.201660
         O            52.931033           35.272372           47.305435
         N            52.650217           37.320323           48.202071
         H            52.681361           38.308881           47.987334
         C            52.155607           36.902008           49.521085
         H            52.860882           36.195678           49.964954
         C            52.081903           38.150184           50.420088
         H            53.085917           38.558717           50.547048
         H            51.473504           38.911029           49.928308
         C            51.482331           37.900997           51.791629
         N            52.218079           37.731400           52.967942
         H            53.208916           37.725214           53.058097
         C            51.339766           37.569810           54.031868
         H            51.617343           37.436333           55.087899
         N            50.066795           37.695928           53.535536
         C            50.134803           37.879279           52.155308
         H            49.303925           38.046712           51.432737
         C            50.805822           36.159077           49.428900
         O            50.668445           35.053303           49.952404
         N            49.815313           36.750605           48.753421
         H            49.991994           37.659109           48.352181
         C            48.502009           36.139250           48.509490
         H            48.039966           35.913612           49.471320
         C            47.586003           37.117739           47.755584
         H            48.025970           37.352070           46.784933
         H            46.627181           36.636611           47.577519
         C            47.333131           38.433054           48.511388
         H            48.263615           39.017113           48.478056
         H            46.593805           38.992148           47.924884
         C            46.835162           38.274249           49.946926
         O            47.301729           39.047361           50.838096
         O            46.011660           37.393704           50.286617
         C            48.630615           34.806934           47.754036
         O            48.075028           33.791443           48.172452
         N            49.416444           34.770685           46.672867
         H            49.841243           35.632129           46.348190
         C            49.730466           33.527968           45.965603
         H            48.789612           33.081717           45.643623
         C            50.562749           33.816739           44.705287
         H            51.370815           34.503751           44.958039
         H            51.018329           32.872972           44.403640
         C            49.819742           34.355450           43.484142
         C            48.566203           35.001503           43.576676
         H            48.068150           35.144673           44.523219
         C            47.911741           35.459611           42.419453
         H            46.941907           35.929257           42.508631
         C            48.502367           35.284444           41.157739
         H            47.985632           35.617730           40.269644
         C            49.752381           34.652192           41.056407
         H            50.202262           34.499281           40.086163
         C            50.401036           34.181576           42.212228
         H            51.349729           33.673697           42.117642
         C            50.397723           32.491347           46.891831
         O            50.147470           31.301499           46.734040
         N            51.195705           32.918038           47.879771
         H            51.352013           33.917189           47.941776
         C            51.729028           32.085183           48.968117
         H            52.387922           31.279633           48.642842
         H            52.314615           32.625236           49.712320
         C            50.601135           31.407605           49.753141
         O            50.617350           30.189412           49.934671
         N            49.601456           32.169733           50.200996
         H            49.656236           33.165397           49.997481
         C            48.384892           31.603871           50.802635
         H            48.680584           31.045441           51.689073
         C            47.413827           32.703263           51.247218
         H            47.209158           33.395354           50.432702
         H            46.463091           32.245215           51.526045
         C            47.922751           33.470944           52.436413
         N            47.858338           32.979487           53.747679
         H            47.426120           32.153132           54.091215
         C            48.346612           33.938064           54.614899
         H            48.463770           33.855661           55.702973
         N            48.813218           34.985002           53.850077
         C            48.491631           34.736946           52.509156
         H            48.724926           35.456954           51.709795
         C            47.687066           30.587228           49.885786
         O            47.346951           29.492415           50.345783
         N            47.513920           30.928160           48.603133
         H            47.782592           31.873924           48.337691
         C            46.968977           30.046530           47.569732
         H            45.974026           29.738213           47.896970
         C            46.814734           30.833856           46.260748
         H            46.290617           30.224440           45.524253
         H            46.241591           31.746524           46.435239
         H            47.789047           31.091491           45.854436
         C            47.775478           28.747738           47.368250
         O            47.179187           27.722759           47.049136
         N            49.105693           28.748722           47.543661
         H            49.548817           29.648913           47.695509
         C            49.923073           27.518581           47.560052
         H            49.724965           26.956459           46.647116
         C            51.437182           27.807166           47.616273
         H            51.670266           28.358757           48.525905
         H            51.951814           26.847934           47.684224
         C            52.046168           28.555879           46.422614
         H            51.719898           29.591255           46.435959
         H            53.126716           28.578266           46.571526
         S            51.741463           27.861307           44.775889
         C            50.332802           28.883599           44.274487
         H            49.475016           28.678236           44.912107
         H            50.596128           29.938460           44.359340
         H            50.069144           28.660765           43.242642
         C            49.553647           26.591485           48.729119
         O            49.645814           25.372805           48.584028
         N            49.186122           27.159367           49.885561
         H            49.045311           28.162536           49.858958
         C            48.836138           26.436017           51.118968
         H            47.772078           26.405539           51.340691
         H            49.124249           25.386628           51.131553
         C            49.474468           27.028426           52.381422
         O            49.229631           26.517113           53.475451
         N            50.291789           28.081846           52.254088
         H            50.413064           28.478199           51.331990
         C            51.010749           28.713043           53.367436
         H            51.422147           27.928530           54.006092
         C            52.166582           29.579962           52.819601
         H            51.736238           30.430159           52.290642
         H            52.733575           29.977389           53.663324
         C            53.150494           28.863044           51.873397
         H            52.608245           28.457468           51.018556
         C            54.187734           29.861069           51.342734
         H            53.686030           30.666438           50.807090
         H            54.761871           30.284358           52.168075
         H            54.867843           29.354964           50.657080
         C            53.879603           27.716343           52.579337
         H            54.449984           28.099728           53.426146
         H            53.168833           26.971957           52.933225
         H            54.554176           27.235983           51.875372
         C            50.086571           29.569274           54.246539
         O            48.994583           29.964869           53.828474
         N            50.560909           29.905962           55.444107
         H            51.426909           29.471795           55.743844
         C            49.955644           30.879284           56.352771
         H            49.345308           31.548517           55.751735
         C            49.059830           30.149608           57.376804
         H            49.433446           29.139362           57.552815
         H            49.093951           30.669928           58.328244
         C            47.590038           30.083012           56.938616
         H            47.505106           29.435016           56.065400
         H            47.002433           29.647978           57.745477
         C            47.019631           31.463450           56.613259
         O            47.362877           32.447480           57.311612
         O            46.285806           31.586309           55.606565
         C            51.000620           31.797526           57.016402
         O            52.199533           31.682755           56.755956
         N            50.543353           32.773730           57.810468
         H            49.545321           32.800294           57.993937
         C            51.372287           33.880663           58.304126
         H            51.778318           34.371240           57.424975
         C            50.517971           34.902228           59.082117
         H            49.899213           34.382024           59.813295
         H            51.184518           35.566932           59.636009
         C            49.658025           35.778897           58.210436
         N            48.486649           36.461131           58.581210
         H            48.023515           36.464360           59.456633
         C            47.983112           37.135399           57.469880
         H            47.084190           37.788170           57.416243
         N            48.858347           36.913593           56.437590
         C            49.882193           36.089285           56.877410
         H            50.693654           35.797648           56.199872
         C            52.603328           33.476420           59.134567
         O            52.561643           32.569488           59.967859
         N            53.682570           34.234509           58.950996
         H            53.573804           35.039190           58.341834
         C            54.917071           34.198767           59.740957
         H            54.924511           33.322293           60.390653
         C            56.115784           34.096049           58.783879
         H            55.964876           33.237561           58.129557
         H            56.174012           34.996003           58.170308
         O            57.337789           33.925037           59.476248
         H            57.986436           33.522586           58.855441
         C            55.013185           35.456565           60.622782
         O            54.288738           36.432664           60.406867
         N            55.910103           35.449019           61.609504
         H            56.502364           34.628731           61.707601
         C            56.189350           36.577535           62.503933
         H            55.568698           37.433372           62.228954
         C            55.845924           36.171646           63.953367
         H            56.313437           35.212693           64.183121
         H            56.240460           36.917089           64.643982
         C            54.330257           36.080392           64.189134
         H            53.897273           37.071573           64.056663
         H            53.891376           35.409119           63.450393
         C            53.958710           35.570565           65.583577
         O            54.700678           35.663374           66.561659
         N            52.780176           35.010613           65.753594
         H            52.629279           34.541748           66.639449
         H            52.130278           34.889113           64.980277
         C            57.644338           37.060991           62.363761
         O            58.100266           37.871525           63.169490
         N            60.596324           37.927501           56.130376
         H            60.872962           37.746763           57.090961
         C            60.100507           36.822841           55.306170
         H            60.796481           36.693459           54.475057
         C            60.124512           35.546221           56.145644
         H            61.079474           35.459330           56.665151
         H            59.307964           35.554219           56.866800
         H            60.014545           34.685400           55.493690
         C            58.703058           37.106497           54.711347
         O            57.875996           37.789629           55.316603
         N            58.431505           36.578820           53.514903
         H            59.086854           35.876318           53.184167
         C            57.247387           36.833023           52.682717
         H            57.283212           37.876428           52.365260
         C            57.330316           35.927438           51.435974
         H            58.269515           36.135417           50.920106
         H            57.352538           34.889610           51.769225
         C            56.169150           36.055568           50.429473
         H            55.236468           35.755634           50.909213
         C            56.012149           37.486240           49.903254
         H            55.645608           38.128265           50.701400
         H            56.969561           37.864667           49.548674
         H            55.291613           37.509630           49.087785
         C            56.423828           35.102769           49.255457
         H            56.494825           34.079530           49.624699
         H            55.602821           35.166619           48.541074
         H            57.355019           35.360487           48.753847
         C            55.917349           36.659630           53.424587
         O            54.993121           37.440258           53.200630
         N            55.779029           35.634416           54.270315
         H            56.567857           35.011141           54.410925
         C            54.514811           35.365109           54.967064
         H            53.701983           35.591002           54.278137
         C            54.380476           33.873291           55.306854
         H            55.151247           33.584811           56.018783
         H            53.413772           33.712469           55.779532
         C            54.467641           32.965724           54.067859
         H            55.498342           32.972615           53.709743
         H            54.248725           31.944031           54.380773
         S            53.387846           33.374643           52.662591
         C            51.761860           33.234337           53.446619
         H            51.669177           32.270566           53.946061
         H            51.627933           34.031239           54.176130
         H            50.984923           33.324551           52.686408
         C            54.260868           36.269141           56.186306
         O            53.176075           36.186275           56.761143
         N            55.181752           37.158554           56.573813
         H            56.057920           37.203863           56.062333
         C            54.868294           38.303382           57.437094
         H            54.163914           37.991110           58.208813
         C            56.148871           38.756270           58.149092
         H            56.554689           37.938614           58.746934
         H            56.903832           39.079110           57.432114
         H            55.921250           39.590010           58.813807
         C            54.249615           39.427953           56.567092
         O            54.912963           39.879377           55.628071
         N            52.992548           39.862369           56.799590
         C            52.164423           39.499195           57.942439
         H            52.648979           39.782338           58.877611
         H            51.963127           38.426882           57.928393
         C            50.852778           40.263449           57.778509
         H            50.939940           41.254892           58.226479
         H            50.009546           39.717276           58.202845
         C            50.749426           40.384706           56.261211
         H            50.052969           41.166518           55.960912
         H            50.416543           39.432282           55.852082
         C            52.206289           40.650829           55.839419
         H            52.357411           40.271010           54.828553
         C            52.553340           42.155740           55.836208
         O            51.673068           42.992697           55.651071
         N            53.829095           42.524769           55.995089
         H            54.534433           41.795698           56.025597
         C            54.276886           43.918037           56.174199
         H            53.407106           44.572930           56.247261
         C            55.056096           44.089961           57.501527
         H            55.961677           43.485283           57.459251
         C            55.466967           45.567139           57.666460
         H            54.581523           46.198081           57.753738
         H            56.084222           45.689702           58.556131
         H            56.063570           45.901999           56.818364
         C            54.198394           43.606753           58.698515
         H            53.248040           44.139437           58.697585
         H            53.987006           42.543633           58.580094
         C            54.851389           43.776994           60.074604
         H            54.916686           44.830359           60.337734
         H            54.244581           43.273974           60.827296
         H            55.850726           43.345650           60.067800
         C            55.074372           44.366128           54.945920
         O            56.228527           43.987823           54.751711
         N            63.561168           41.582391           44.657025
         H            63.928937           41.228281           43.783254
         C            62.807803           40.651080           45.490104
         H            63.062295           40.840242           46.535455
         C            61.308068           40.924278           45.301243
         H            61.077205           41.909124           45.708138
         H            61.083461           40.947488           44.233739
         C            60.408396           39.897449           45.963159
         C            60.211695           39.920162           47.357313
         H            60.673081           40.684550           47.967558
         C            59.414555           38.937810           47.970026
         H            59.266175           38.958212           49.041652
         C            58.813982           37.932267           47.192528
         H            58.201784           37.178347           47.663069
         C            59.005912           37.907845           45.801305
         H            58.537812           37.134942           45.208713
         C            59.803664           38.888367           45.187212
         H            59.955668           38.855887           44.118213
         C            63.153044           39.185616           45.171361
         O            63.246191           38.796298           44.000299
        Zn            48.317277           36.923337           54.466631
         C            45.554445           39.160255           53.936374
         H            45.503475           38.770479           52.901597
         H            44.677648           38.849781           54.513222
         S            47.224249           39.081732           54.838222
         C            46.111015           40.514011           54.128809
         H            45.701256           41.121433           54.966219
         C            46.684329           41.292619           53.014482
         H            47.305389           40.612407           52.375404
         H            45.852418           41.569165           52.325860
         S            47.617411           42.786899           53.550986
         O            47.933799           42.655528           54.978347
         O            46.812272           43.925677           53.147993
         C            49.049198           42.699524           52.674634
         C            49.535414           43.866888           52.049962
         C            50.727266           43.848312           51.307947
         H            51.078174           44.745729           50.821876
         H            48.981732           44.791329           52.150462
         C            49.813203           41.514803           52.582356
         H            49.483087           40.612533           53.079739
         C            51.009034           41.497396           51.841115
         H            51.592184           40.595918           51.772438
         C            51.459393           42.660848           51.196649
         O            52.614966           42.660251           50.454595
         C            53.773339           42.072982           50.903709
         C            54.176258           42.192788           52.244818
         H            53.558847           42.722173           52.955764
         C            55.393385           41.627550           52.659614
         H            55.708742           41.725356           53.687582
         C            56.215435           40.956914           51.738949
         H            57.160481           40.545056           52.069539
         C            55.808057           40.834348           50.399055
         H            56.445273           40.328997           49.687962
         C            54.577788           41.378838           49.987071
         H            54.252874           41.291354           48.961819
         O            46.321620           36.142031           54.938571
         H            45.652400           35.875701           54.301598
         H            46.209156           35.593685           55.725755
         O            57.510156           40.465134           55.040813
         H            56.561932           40.312939           55.189365
         H            57.879148           39.579428           55.189660
         O            45.238082           36.864827           63.026434
         H            44.638876           36.104204           62.879269
         H            45.549975           36.683946           63.935728
         O            45.773838           34.567473           57.068445
         H            46.433960           33.867673           57.273216
         H            45.039786           34.028765           56.713564
         O            44.241548           34.934116           53.688642
         H            44.105591           34.692918           52.747908
         H            43.574328           35.641104           53.829812
         O            47.828719           40.868374           60.787271
         H            48.193677           40.151000           61.315562
         H            48.608361           41.447943           60.656731
         O            50.228165           34.682807           64.396937
         H            49.957099           33.938769           63.831502
         H            49.499229           34.728361           65.046737
         O            42.628695           36.959756           54.477573
         H            42.855723           36.998642           55.418783
         H            41.874164           37.579206           54.400766
         O            41.817670           35.064154           58.359591
         H            42.405482           35.533728           57.736465
         H            41.330687           34.433079           57.790073
         O            44.098935           33.005796           55.616609
         H            44.923937           32.474340           55.513869
         H            44.127089           33.610212           54.845841
         O            45.980304           34.282604           60.496749
         H            45.083434           33.974399           60.245475
         H            45.943123           35.236368           60.281690
         O            47.917067           32.573003           59.805508
         H            47.201742           33.156021           60.130655
         H            47.671356           32.485709           58.852842
         O            46.735557           28.715265           52.947809
         H            47.540606           29.107799           53.337927
         H            46.848159           28.913413           51.999740
         O            52.198607           38.096156           60.877493
         H            51.823947           37.598746           61.633959
         H            52.997413           37.578021           60.667732
         O            44.809813           29.686707           54.671080
         H            45.427730           29.300879           54.022921
         H            45.343523           30.426298           55.047330
         O            42.198791           31.416749           56.650520
         H            42.882882           32.011320           56.272111
         H            42.630667           31.089241           57.460044
         O            52.213246           40.745957           61.610615
         H            52.096978           39.818925           61.315793
         H            53.185468           40.853743           61.504608
         O            49.145172           38.065080           65.785562
         H            48.653280           37.810841           64.975687
         H            49.979711           38.417014           65.416527
         O            42.262951           30.274942           54.026177
         H            41.920926           30.635502           54.858839
         H            43.186091           30.057678           54.264178
         O            49.457046           32.559243           62.805448
         H            48.767729           32.126860           63.353439
         H            49.523297           31.929152           62.061659
         O            46.169952           36.981107           60.426188
         H            45.931228           37.886905           60.128803
         H            45.860649           36.991158           61.351816
         O            52.273093           32.633352           62.648914
         H            51.315753           32.780305           62.704812
         H            52.418398           32.573155           61.682967
         O            47.533318           34.580183           62.682861
         H            48.262976           33.965355           62.499911
         H            46.972210           34.495263           61.884161
         O            54.201257           29.840230           56.378055
         H            55.047630           30.264928           56.139715
         H            53.615921           30.595885           56.577797
         O            43.765606           36.560824           57.117017
         H            44.524924           35.952060           57.154267
         H            44.041348           37.292106           57.680505
         O            56.696660           30.876881           55.872588
         H            56.892722           31.810983           55.656271
         H            57.553183           30.454805           55.685836
         O            45.503923           39.507133           59.897576
         H            44.723299           39.939888           60.290813
         H            46.221899           40.139388           60.075296
         O            45.823208           33.250147           64.372468
         H            46.395924           33.861331           63.865591
         H            46.348679           32.422172           64.319071
         O            48.037873           37.237765           63.450953
         H            47.151631           37.532632           63.207270
         H            48.014428           36.294884           63.211196
         O            44.154787           27.671635           56.535434
         H            44.155863           28.536345           56.090706
         H            44.735000           27.154087           55.945317
         O            52.462283           27.800146           56.432086
         H            53.024862           27.102061           56.031712
         H            53.098226           28.538936           56.521462
         O            57.585125           33.115848           62.611363
         H            57.902541           32.432442           61.992729
         H            56.655340           32.850997           62.770957
         O            51.194206           29.324746           62.653695
         H            51.950722           29.027214           62.106897
         H            50.580238           29.683115           61.989489
         O            56.905074           30.802603           58.682002
         H            56.537487           30.646974           57.797210
         H            57.673591           31.367708           58.471034
         O            42.961887           38.473043           63.216483
         H            42.525654           37.739231           63.703697
         H            43.882255           38.159973           63.184924
         O            49.296793           30.591327           60.912927
         H            48.702611           29.818820           60.786073
         H            48.783269           31.306186           60.467967
         O            51.345598           36.802162           63.061255
         H            51.413184           37.485819           63.754470
         H            50.818940           36.105074           63.490160
         O            43.447545           33.500309           59.885432
         H            42.872029           34.103701           59.372431
         H            42.897537           33.304263           60.672177
         O            45.813922           26.515654           54.672564
         H            46.179055           27.167772           54.050724
         H            46.617311           26.075905           55.020532
         O            47.707527           28.458238           60.489259
         H            47.038059           28.141809           59.839923
         H            48.411256           27.778308           60.404533
         O            51.680825           30.035028           59.632962
         H            52.102469           30.911954           59.566320
         H            50.782614           30.253764           59.928557
         O            51.537871           30.856777           64.846797
         H            51.437502           30.249991           64.082794
         H            51.952499           31.625286           64.422645
         O            54.990460           32.504447           62.989198
         H            54.994045           31.783203           63.649029
         H            54.035315           32.646486           62.856520
         O            58.421303           30.978752           61.017863
         H            59.135029           31.012347           60.351952
         H            57.643546           30.871709           60.444984
         O            54.796957           30.600438           64.901702
         H            54.223690           29.813166           64.987347
         H            54.641307           31.080396           65.740905
         O            53.261101           28.420690           61.044704
         H            52.728068           28.910264           60.381362
         H            54.165890           28.503796           60.675424
         O            55.674234           28.603120           59.869475
         H            55.809255           28.236328           58.968644
         H            56.044782           29.494496           59.758912
784
ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 5.
         N            46.836946           21.326697           47.357746
         H            47.709654           21.815098           47.216178
         C            46.037768           20.972024           46.173055
         H            45.002025           21.271619           46.343313
         C            46.570305           21.751442           44.959346
         H            47.625839           21.517954           44.813769
         H            46.033822           21.420435           44.068684
         C            46.416099           23.238236           45.056349
         C            47.353471           24.096854           45.518884
         H            48.343720           23.821650           45.859100
         N            46.831195           25.374760           45.536270
         H            47.287785           26.186820           45.948361
         C            45.535308           25.407109           45.078296
         C            44.596190           26.439450           44.947618
         H            44.869376           27.444090           45.233308
         C            43.320999           26.143445           44.437647
         H            42.589033           26.928865           44.309326
         C            43.012079           24.823366           44.062328
         H            42.047881           24.599527           43.627588
         C            43.960970           23.794510           44.214659
         H            43.717260           22.789910           43.908511
         C            45.245447           24.055260           44.737601
         C            46.045848           19.451911           45.908924
         O            47.049345           18.788354           46.156890
         N            50.938080           39.008903           37.334371
         H            50.270713           39.609028           36.866011
         C            50.515129           37.673939           37.773702
         H            50.682619           37.611283           38.850194
         C            49.010767           37.473880           37.532058
         H            48.804152           37.556849           36.464436
         H            48.742292           36.462242           37.842464
         C            48.122698           38.441959           38.301462
         C            48.268888           38.588043           39.696972
         H            48.997080           38.006840           40.243101
         C            47.462775           39.495956           40.404791
         H            47.580365           39.607891           41.473270
         C            46.492957           40.253356           39.728174
         H            45.866843           40.943593           40.279139
         C            46.328520           40.097022           38.341232
         H            45.565432           40.664737           37.829213
         C            47.141886           39.197242           37.628552
         H            47.003857           39.092190           36.563013
         C            51.378463           36.558361           37.161353
         O            51.756371           35.634825           37.874640
         N            56.738897           31.234569           42.218374
         H            56.037377           31.873159           41.863343
         C            56.285826           30.009152           42.886304
         H            56.851052           29.918727           43.813876
         C            54.805673           30.147405           43.275343
         H            54.232069           30.504516           42.418309
         H            54.422185           29.159825           43.537672
         C            54.568089           31.041221           44.461583
         C            53.820997           32.170360           44.477759
         H            53.296761           32.567302           43.618747
         N            53.840528           32.724629           45.748065
         H            53.352963           33.566514           46.040943
         C            54.629859           31.989965           46.604193
         C            54.980110           32.152343           47.951608
         H            54.580070           32.981580           48.514822
         C            55.854928           31.230625           48.549554
         H            56.149399           31.351918           49.583294
         C            56.343942           30.146975           47.799647
         H            57.022578           29.442750           48.257148
         C            55.960172           29.976250           46.455928
         H            56.336354           29.131172           45.899724
         C            55.105211           30.902062           45.815535
         C            56.593728           28.708546           42.111016
         O            56.756420           27.660168           42.736157
         N            43.966466           46.884580           55.112784
         H            43.012401           47.223845           55.008968
         C            44.335479           45.699273           54.321221
         H            45.417962           45.574691           54.364931
         C            43.657660           44.440451           54.902140
         H            42.588147           44.537589           54.720357
         H            44.005657           43.568839           54.345963
         C            43.864874           44.186271           56.410986
         H            43.558286           45.066620           56.976697
         C            42.975896           43.015223           56.856309
         H            43.243469           42.109357           56.310820
         H            43.101262           42.841351           57.925672
         H            41.928987           43.253393           56.664409
         C            45.327019           43.865517           56.752851
         H            45.637114           42.955353           56.243128
         H            45.977075           44.684780           56.448951
         H            45.430676           43.722918           57.828873
         C            43.952396           45.888666           52.839742
         O            42.954446           46.511262           52.523089
         N            44.336824           43.236408           50.046232
         H            44.424774           43.118163           51.042758
         C            44.092782           42.035685           49.239470
         H            43.333004           42.270744           48.493986
         C            45.409008           41.665126           48.534670
         H            46.155089           41.364130           49.272527
         H            45.236132           40.844938           47.839707
         H            45.786091           42.517906           47.970013
         C            43.583247           40.850768           50.082737
         O            43.688631           40.879432           51.308552
         N            43.063965           39.798475           49.438451
         H            42.998087           39.872021           48.427962
         C            42.935340           38.471699           50.059769
         H            43.820742           38.333082           50.684998
         C            41.726210           38.400669           51.018572
         H            41.650142           37.378758           51.388826
         H            41.965213           39.014040           51.888041
         C            40.358446           38.829130           50.521444
         N            39.573519           39.769831           51.141981
         H            39.830101           40.337486           51.947415
         C            38.392999           39.805688           50.510250
         H            37.592968           40.475226           50.797882
         N            38.342261           38.901359           49.508229
         C            39.601442           38.276643           49.517810
         H            39.903464           37.467989           48.872901
         C            42.923915           37.279228           49.073339
         O            42.192565           37.259436           48.075303
         N            43.677723           36.232319           49.420165
         H            44.413355           36.414224           50.105895
         C            43.565005           34.864651           48.911554
         H            42.618915           34.776207           48.384679
         C            44.712650           34.599526           47.934760
         H            44.599234           33.617702           47.473674
         H            44.713252           35.357386           47.153984
         H            45.657227           34.637464           48.474703
         C            43.535023           33.829786           50.049659
         O            43.926766           34.122341           51.180510
         N            43.053442           32.616507           49.756266
         H            42.809731           32.441383           48.792656
         C            42.678719           31.610012           50.761792
         H            43.127830           31.879028           51.719767
         C            41.149084           31.641808           50.934761
         H            40.679846           31.340103           49.996587
         H            40.855591           30.918752           51.696522
         C            40.613573           32.998957           51.352097
         C            39.878151           33.781013           50.442272
         H            39.670800           33.407872           49.448919
         C            39.424971           35.058928           50.815414
         H            38.866345           35.659045           50.111647
         C            39.706160           35.561792           52.096882
         H            39.370888           36.551449           52.377332
         C            40.432443           34.778669           53.010102
         H            40.653662           35.163346           53.996221
         C            40.886061           33.500465           52.639472
         H            41.458969           32.913094           53.343491
         C            43.188132           30.198668           50.427338
         O            43.711297           29.950832           49.341101
         N            43.029133           29.265576           51.370680
         H            42.590395           29.564292           52.239176
         C            43.567769           27.904434           51.316602
         H            44.652655           27.999115           51.329717
         C            43.130718           27.171668           52.590737
         H            42.043063           27.094210           52.621304
         H            43.563012           26.171089           52.610627
         H            43.469691           27.710842           53.473726
         C            43.138090           27.096940           50.065029
         O            41.993771           27.257144           49.615651
         N            44.003461           26.188337           49.555676
         C            45.394306           26.033873           49.973132
         H            45.434794           25.663741           50.997699
         H            45.928913           26.982132           49.896674
         C            46.039768           25.018578           49.033613
         H            46.743657           24.373762           49.559258
         H            46.543468           25.542076           48.225938
         C            44.857689           24.233670           48.479822
         H            44.628076           23.408351           49.150775
         H            45.060276           23.844878           47.485403
         C            43.711147           25.249905           48.470149
         H            43.746632           25.809723           47.535113
         C            42.358732           24.532130           48.568531
         O            41.779437           24.378064           49.645369
         N            42.095661           29.445324           46.980065
         H            42.352540           29.500157           47.959504
         C            43.115047           29.850853           45.993382
         H            44.107438           29.965307           46.423071
         H            43.268116           29.146460           45.177883
         C            42.829278           31.188176           45.287566
         O            43.771196           31.903508           44.953229
         N            41.559199           31.505892           45.011278
         H            40.869891           30.826419           45.295945
         C            41.094081           32.753138           44.384204
         H            41.399061           32.749579           43.338509
         C            39.557206           32.857301           44.449461
         H            39.244635           32.814719           45.493276
         H            39.265474           33.834597           44.061488
         C            38.785826           31.798413           43.655184
         O            37.550059           31.714725           43.797992
         O            39.373939           31.048421           42.842415
         C            41.725985           33.982339           45.055381
         O            41.974106           33.973791           46.257543
         N            42.006324           35.037297           44.293754
         H            41.678431           35.025664           43.330126
         C            42.833107           36.173373           44.729012
         H            42.954868           36.158618           45.812744
         C            44.228020           36.048963           44.099572
         H            44.127180           36.041564           43.013796
         H            44.825246           36.916766           44.383552
         O            44.909343           34.872359           44.509347
         H            44.276232           34.145372           44.620436
         C            42.209487           37.526778           44.354349
         O            42.022925           37.833019           43.172901
         N            41.908406           38.351284           45.361700
         H            42.085858           38.039309           46.313122
         C            41.222065           39.642416           45.222850
         H            41.034479           39.827030           44.168056
         C            39.870800           39.582017           45.951899
         H            40.054831           39.515948           47.023905
         H            39.325641           40.507330           45.762015
         C            38.984028           38.433779           45.555601
         N            38.140150           37.742976           46.425957
         C            37.564103           36.796204           45.666753
         H            36.840127           36.075331           46.012523
         N            37.984044           36.861075           44.394959
         H            37.675322           36.240574           43.659528
         C            38.880497           37.898789           44.304547
         H            39.422544           38.224760           43.431794
         C            42.062429           40.817052           45.748301
         O            42.874241           40.636158           46.658787
         N            41.840975           42.013876           45.192646
         H            41.101998           42.080099           44.506590
         C            42.628529           43.228763           45.443619
         H            43.198820           43.108449           46.366061
         C            43.631094           43.426628           44.292788
         H            43.083663           43.531041           43.355452
         H            44.171460           44.360950           44.458365
         C            44.640254           42.297416           44.161087
         C            44.363955           41.186615           43.338838
         H            43.447500           41.152454           42.767490
         C            45.255001           40.099073           43.294112
         H            45.017509           39.237607           42.686618
         C            46.434339           40.123755           44.060426
         H            47.107950           39.279186           44.043111
         C            46.725516           41.241450           44.863086
         H            47.622630           41.263939           45.463646
         C            45.828667           42.324437           44.915038
         H            46.039023           43.170277           45.554832
         C            41.720199           44.455083           45.627521
         O            40.711845           44.594157           44.932193
         N            52.969252           43.410117           41.615062
         H            53.247920           44.230466           41.102076
         C            53.761265           42.179068           41.494907
         H            53.066120           41.364022           41.283204
         C            54.741672           42.274479           40.309824
         H            55.191139           41.289912           40.169252
         H            54.178796           42.493548           39.405190
         C            55.863669           43.292152           40.434210
         C            57.027899           42.980395           41.164117
         H            57.114320           42.029462           41.672482
         C            58.077189           43.912297           41.256405
         H            58.951606           43.678867           41.848814
         C            57.975143           45.154612           40.606078
         H            58.774241           45.878680           40.694155
         C            56.819199           45.466241           39.868358
         H            56.730186           46.429511           39.384222
         C            55.763782           44.539479           39.786710
         H            54.874465           44.794351           39.227879
         C            54.487459           41.778093           42.791067
         O            54.825458           40.607076           42.944451
         N            54.760163           42.735541           43.687226
         H            54.428843           43.670508           43.488380
         C            55.299070           42.495066           45.026002
         H            56.053476           41.709733           44.960030
         C            55.958552           43.800703           45.536197
         H            56.409537           44.312599           44.684351
         H            55.186197           44.458876           45.928642
         C            57.059123           43.682601           46.611351
         H            57.370505           44.699525           46.856619
         C            56.560655           43.038698           47.905619
         H            55.655644           43.542167           48.246337
         H            56.354369           41.982137           47.740471
         H            57.324291           43.129835           48.679227
         C            58.298102           42.941525           46.089401
         H            59.089472           42.990265           46.838353
         H            58.065420           41.894665           45.894457
         H            58.653569           43.410804           45.171853
         C            54.177042           41.953820           45.926292
         O            54.276747           40.822989           46.392388
         N            53.095876           42.719817           46.112086
         H            53.093550           43.620592           45.633395
         C            51.940442           42.363847           46.965356
         H            52.309411           42.325830           47.988012
         C            50.829139           43.442565           46.911923
         H            50.554842           43.600577           45.866744
         C            49.564441           43.035061           47.689686
         H            48.845271           43.854601           47.688137
         H            49.090999           42.171908           47.222435
         H            49.820150           42.787817           48.719878
         C            51.345968           44.776401           47.479417
         H            51.654692           44.648700           48.516352
         H            52.195777           45.138658           46.903922
         H            50.555578           45.525244           47.433879
         C            51.380155           40.970785           46.633916
         O            51.262683           40.122326           47.520028
         N            51.071939           40.717236           45.354568
         H            51.199447           41.468301           44.681782
         C            50.492875           39.463504           44.862879
         H            49.493746           39.364210           45.292813
         C            50.342997           39.561407           43.338840
         H            49.868546           38.653690           42.961431
         H            49.717417           40.418471           43.082744
         H            51.322454           39.675752           42.872972
         C            51.261308           38.193076           45.278896
         O            50.639632           37.148626           45.450574
         N            52.587810           38.261024           45.457957
         H            53.024008           39.171828           45.377308
         C            53.419049           37.123174           45.867328
         H            53.327054           36.345621           45.107123
         C            54.886170           37.571643           45.920578
         H            55.024899           38.322272           46.699871
         H            55.522388           36.713738           46.143356
         H            55.183497           37.996275           44.960727
         C            52.962614           36.486844           47.194710
         O            52.917151           35.263243           47.298248
         N            52.631981           37.311039           48.193081
         H            52.663800           38.299315           47.977042
         C            52.132958           36.896187           49.511513
         H            52.837747           36.193864           49.962349
         C            52.051106           38.150215           50.400317
         H            53.051012           38.572406           50.514849
         H            51.429000           38.898823           49.907069
         C            51.466387           37.907900           51.780097
         N            52.220878           37.744747           52.942611
         H            53.213472           37.748972           53.026452
         C            51.362060           37.559018           54.018569
         H            51.654649           37.416492           55.068304
         N            50.081410           37.660041           53.538502
         C            50.123751           37.859413           52.161473
         H            49.273084           38.027683           51.458726
         C            50.783773           36.153300           49.418726
         O            50.640835           35.052042           49.949795
         N            49.799440           36.742404           48.733703
         H            49.980998           37.648080           48.328558
         C            48.485688           36.135385           48.487232
         H            48.023960           35.904368           49.447831
         C            47.573498           37.125063           47.744575
         H            48.008594           37.362550           46.772475
         H            46.608744           36.654230           47.571625
         C            47.340870           38.436687           48.515996
         H            48.271661           39.019549           48.464804
         H            46.592586           39.000137           47.943873
         C            46.865888           38.278893           49.958579
         O            47.352027           39.046229           50.847845
         O            46.024176           37.419905           50.306110
         C            48.611501           34.807316           47.723752
         O            48.048003           33.792215           48.131738
         N            49.406030           34.770357           46.649297
         H            49.837643           35.629949           46.328849
         C            49.722658           33.524306           45.948810
         H            48.782739           33.075942           45.626791
         C            50.556438           33.807803           44.688493
         H            51.366767           34.492409           44.940615
         H            51.008277           32.861794           44.388290
         C            49.815558           34.347836           43.466440
         C            48.558128           34.986976           43.555859
         H            48.054504           35.123634           44.500414
         C            47.906479           35.446714           42.397729
         H            46.933906           35.911120           42.484661
         C            48.503583           35.279917           41.138011
         H            47.989072           35.614312           40.249069
         C            49.756929           34.653862           41.039662
         H            50.211400           34.506526           40.070735
         C            50.402870           34.181608           42.196346
         H            51.354173           33.678282           42.103908
         C            50.386459           32.491762           46.883018
         O            50.144930           31.300366           46.723602
         N            51.169777           32.923908           47.880397
         H            51.319836           33.923906           47.941787
         C            51.692665           32.098490           48.979575
         H            52.354431           31.290750           48.665803
         H            52.272123           32.643540           49.724925
         C            50.557701           31.426837           49.760218
         O            50.573714           30.209586           49.948853
         N            49.553470           32.191535           50.195206
         H            49.613014           33.187056           49.992159
         C            48.327572           31.629813           50.783294
         H            48.608396           31.085846           51.683713
         C            47.340232           32.730162           51.192340
         H            47.150693           33.413357           50.367467
         H            46.385397           32.270678           51.454122
         C            47.817200           33.515200           52.388718
         N            47.760521           33.014314           53.697410
         H            47.341559           32.182185           54.046700
         C            48.228430           33.976901           54.573846
         H            48.369379           33.882760           55.657493
         N            48.672876           35.034515           53.814908
         C            48.357001           34.793123           52.473181
         H            48.571842           35.536974           51.691024
         C            47.653335           30.596948           49.867348
         O            47.322730           29.500758           50.331338
         N            47.491055           30.927811           48.580704
         H            47.753635           31.874576           48.312690
         C            46.962056           30.036684           47.547812
         H            45.966566           29.723637           47.868654
         C            46.813841           30.816019           46.233354
         H            46.295764           30.200825           45.497340
         H            46.236992           31.728008           46.399163
         H            47.790062           31.074583           45.831960
         C            47.777931           28.741837           47.360509
         O            47.189608           27.712338           47.041973
         N            49.106687           28.750426           47.546085
         H            49.543781           29.653559           47.697691
         C            49.930492           27.524512           47.572489
         H            49.744642           26.959565           46.658735
         C            51.442206           27.822016           47.644207
         H            51.661159           28.382980           48.551665
         H            51.961278           26.866284           47.726568
         C            52.061110           28.563721           46.451275
         H            51.728646           29.597196           46.451307
         H            53.139640           28.593873           46.612806
         S            51.779908           27.852785           44.807359
         C            50.368990           28.860207           44.282844
         H            49.507616           28.657574           44.916512
         H            50.625424           29.917586           44.356987
         H            50.114541           28.623119           43.251873
         C            49.554760           26.597223           48.739309
         O            49.648268           25.378247           48.595210
         N            49.182002           27.166846           49.893230
         H            49.041045           28.169966           49.863838
         C            48.832477           26.446575           51.128467
         H            47.768608           26.417766           51.351557
         H            49.119652           25.396803           51.143087
         C            49.473516           27.041615           52.388519
         O            49.238936           26.525821           53.482730
         N            50.281534           28.102138           52.258917
         H            50.392112           28.503934           51.337768
         C            51.003600           28.735543           53.368976
         H            51.413336           27.952124           54.010025
         C            52.161562           29.597144           52.817670
         H            51.733527           30.447168           52.286418
         H            52.729815           29.995446           53.660069
         C            53.143023           28.874544           51.873278
         H            52.599107           28.469058           51.019450
         C            54.182005           29.869554           51.340533
         H            53.681649           30.674957           50.803491
         H            54.757112           30.293355           52.164943
         H            54.860920           29.360594           50.655830
         C            53.869831           27.726975           52.580943
         H            54.440898           28.110172           53.427387
         H            53.157034           26.984964           52.935912
         H            54.543856           27.243531           51.878151
         C            50.083218           29.598305           54.245475
         O            48.996145           30.003057           53.823408
         N            50.556548           29.927411           55.445908
         H            51.419641           29.486598           55.744153
         C            49.953251           30.893209           56.364747
         H            49.351635           31.577898           55.771043
         C            49.046313           30.151393           57.370152
         H            49.426316           29.143843           57.547960
         H            49.059686           30.666663           58.324339
         C            47.584300           30.073105           56.908027
         H            47.518359           29.429121           56.030362
         H            46.988813           29.627570           57.703213
         C            47.004440           31.449614           56.582635
         O            47.334803           32.434267           57.285696
         O            46.269932           31.569162           55.576176
         C            51.004888           31.790027           57.049803
         O            52.200943           31.682847           56.773527
         N            50.560469           32.743324           57.879128
         H            49.566317           32.766661           58.082037
         C            51.395942           33.842583           58.379830
         H            51.789935           34.345538           57.502150
         C            50.554977           34.855390           59.184167
         H            49.936607           34.328994           59.910931
         H            51.228722           35.509721           59.741723
         C            49.696065           35.747090           58.316796
         N            48.530626           36.431168           58.691931
         H            48.069662           36.443013           59.569514
         C            48.003601           37.084846           57.578876
         H            47.105482           37.739456           57.517768
         N            48.874344           36.863311           56.548129
         C            49.901138           36.036469           56.975512
         H            50.696279           35.750928           56.278793
         C            52.641083           33.431512           59.180873
         O            52.612154           32.527209           60.017207
         N            53.716870           34.186381           58.969139
         H            53.595057           34.987818           58.358376
         C            54.953754           34.173138           59.752772
         H            54.983309           33.294251           60.398664
         C            56.148929           34.103896           58.789614
         H            56.009824           33.253281           58.122508
         H            56.191765           35.013848           58.189727
         O            57.373247           33.941297           59.478468
         H            58.017484           33.530553           58.858071
         C            55.025736           35.431233           60.635777
         O            54.286871           36.396384           60.418484
         N            55.921443           35.437089           61.622727
         H            56.523845           34.624385           61.723060
         C            56.192447           36.573301           62.508800
         H            55.568659           37.424455           62.226473
         C            55.847864           36.175069           63.959870
         H            56.318591           35.219232           64.196168
         H            56.237759           36.926079           64.647072
         C            54.331810           36.078993           64.191597
         H            53.895795           37.068501           64.056669
         H            53.896821           35.405267           63.452817
         C            53.958526           35.569499           65.585442
         O            54.699672           35.662369           66.564081
         N            52.779770           35.009560           65.753926
         H            52.628174           34.540508           66.639583
         H            52.131489           34.886618           64.979537
         C            57.645814           37.060043           62.365511
         O            58.101717           37.871541           63.170157
         N            60.595805           37.927648           56.130637
         H            60.872587           37.747017           57.091203
         C            60.098732           36.823037           55.307105
         H            60.791679           36.695819           54.473114
         C            60.128322           35.545451           56.144927
         H            61.085283           35.459961           56.661018
         H            59.314279           35.550770           56.868880
         H            60.017835           34.685193           55.492290
         C            58.698433           37.104490           54.717963
         O            57.873309           37.788074           55.325418
         N            58.422171           36.574036           53.523820
         H            59.076926           35.871716           53.191390
         C            57.235165           36.826750           52.695553
         H            57.270933           37.869253           52.375311
         C            57.311781           35.918285           51.450456
         H            58.249075           36.123757           50.930131
         H            57.334074           34.881144           51.785953
         C            56.146382           36.046237           50.448643
         H            55.214963           35.751342           50.933946
         C            55.991023           37.475302           49.917301
         H            55.631455           38.121976           50.714930
         H            56.947359           37.848976           49.554638
         H            55.265403           37.497575           49.106263
         C            56.391897           35.087780           49.277269
         H            56.459329           34.065631           49.650208
         H            55.568157           35.152823           48.566170
         H            57.322125           35.338985           48.770481
         C            55.908101           36.656852           53.443236
         O            54.986949           37.442930           53.225811
         N            55.768274           35.629018           54.285869
         H            56.555364           35.002439           54.422296
         C            54.504188           35.361671           54.984084
         H            53.691339           35.597950           54.298822
         C            54.361134           33.868216           55.313167
         H            55.137542           33.566658           56.013897
         H            53.398371           33.711920           55.795227
         C            54.424594           32.971128           54.065288
         H            55.451661           32.970420           53.696587
         H            54.198036           31.949075           54.371606
         S            53.334062           33.404999           52.674921
         C            51.711111           33.271571           53.468153
         H            51.604428           32.294357           53.937929
         H            51.598365           34.047515           54.222963
         H            50.929553           33.399065           52.717332
         C            54.256674           36.257840           56.210209
         O            53.176395           36.167323           56.792885
         N            55.176834           37.150266           56.592339
         H            56.049101           37.198872           56.074480
         C            54.866081           38.295495           57.455818
         H            54.160146           37.985702           58.227205
         C            56.147990           38.744025           58.167971
         H            56.551148           37.924989           58.765732
         H            56.904059           39.064484           57.450936
         H            55.923015           39.578443           58.832651
         C            54.252356           39.421745           56.584473
         O            54.919126           39.872616           55.647678
         N            52.994304           39.856188           56.811055
         C            52.161206           39.495490           57.951069
         H            52.639799           39.784940           58.887366
         H            51.963697           38.422427           57.941414
         C            50.847852           40.254560           57.776245
         H            50.928871           41.248119           58.220705
         H            50.004014           39.707256           58.197924
         C            50.753259           40.369173           56.257705
         H            50.055365           41.146706           55.949485
         H            50.427702           39.413314           55.850425
         C            52.211625           40.640120           55.844438
         H            52.370649           40.259256           54.835169
         C            52.554314           42.146026           55.840982
         O            51.670900           42.980793           55.661347
         N            53.829990           42.518048           55.993232
         H            54.537335           41.790731           56.021867
         C            54.275207           43.912391           56.171053
         H            53.404292           44.565843           56.243269
         C            55.053743           44.086917           57.498440
         H            55.960301           43.483605           57.457053
         C            55.462260           45.564915           57.661947
         H            54.575818           46.194582           57.748349
         H            56.079058           45.689380           58.551664
         H            56.058621           45.899807           56.813686
         C            54.196453           43.603727           58.695723
         H            53.245481           44.135320           58.694191
         H            53.986354           42.540251           58.578251
         C            54.849074           43.775940           60.071728
         H            54.913314           44.829641           60.333793
         H            54.242593           43.273126           60.824819
         H            55.848814           43.345477           60.065541
         C            55.072603           44.361162           54.942918
         O            56.224952           43.978748           54.746131
         N            63.536358           41.583358           44.649823
         H            63.901834           41.229844           43.774828
         C            62.795519           40.647921           45.489523
         H            63.055410           40.840771           46.532864
         C            61.292434           40.909182           45.310089
         H            61.057384           41.893660           45.715309
         H            61.060152           40.927157           44.244124
         C            60.404955           39.877781           45.981584
         C            60.208355           39.910499           47.375540
         H            60.660182           40.686093           47.978746
         C            59.424216           38.923378           47.997374
         H            59.275407           38.951377           49.068659
         C            58.837176           37.902597           47.229635
         H            58.236029           37.144629           47.707986
         C            59.028387           37.868558           45.838524
         H            58.570037           37.084404           45.253237
         C            59.812576           38.854185           45.215090
         H            59.964251           38.814290           44.146286
         C            63.149230           39.184485           45.171143
         O            63.243705           38.795104           44.000214
        Zn            48.405003           36.959877           54.584514
         C            45.622526           39.113803           53.900233
         H            45.585047           38.728835           52.859638
         H            44.692362           38.831895           54.408027
         S            47.222872           39.059826           54.885080
         C            46.141660           40.486858           54.076858
         H            45.701424           41.099819           54.895201
         C            46.719552           41.261903           52.968271
         H            47.318063           40.573544           52.308481
         H            45.880150           41.523967           52.279663
         S            47.633885           42.770453           53.506584
         O            47.947904           42.637643           54.943295
         O            46.806833           43.900238           53.108499
         C            49.049216           42.713376           52.644331
         C            49.541653           43.896943           52.055632
         C            50.735447           43.894535           51.315742
         H            51.090232           44.803998           50.855475
         H            48.991549           44.820663           52.181341
         C            49.808541           41.528466           52.516547
         H            49.474123           40.611010           52.982369
         C            51.006361           41.527779           51.779422
         H            51.584515           40.625361           51.684281
         C            51.464698           42.708268           51.173424
         O            52.629068           42.724323           50.445399
         C            53.773961           42.109807           50.893204
         C            54.170894           42.208412           52.237762
         H            53.559058           42.743295           52.949312
         C            55.374004           41.615465           52.654841
         H            55.686148           41.699646           53.685172
         C            56.187163           40.935805           51.732857
         H            57.122248           40.503014           52.064878
         C            55.784040           40.831288           50.390008
         H            56.414042           40.318196           49.677972
         C            54.567822           41.404782           49.975757
         H            54.246516           41.330760           48.948467
         O            46.242903           36.204410           54.973665
         H            45.614886           35.931904           54.305736
         H            46.174907           35.599906           55.722353
         O            57.509346           40.464257           55.044721
         H            56.562829           40.311014           55.202542
         H            57.881056           39.579844           55.194013
         O            45.230120           36.868887           63.040139
         H            44.632351           36.107572           62.889922
         H            45.543144           36.684519           63.948533
         O            45.757197           34.552001           57.054419
         H            46.413807           33.847088           57.253972
         H            45.017924           34.018754           56.702533
         O            44.209758           34.901368           53.695014
         H            44.097733           34.671260           52.748648
         H            43.554352           35.621432           53.822488
         O            47.830223           40.867947           60.794227
         H            48.191975           40.154609           61.330140
         H            48.610636           41.446365           60.663063
         O            50.225347           34.684020           64.396299
         H            49.952748           33.940039           63.831783
         H            49.498069           34.729736           65.048035
         O            42.622036           36.958524           54.451285
         H            42.847207           36.983057           55.393600
         H            41.868636           37.580329           54.382611
         O            41.815323           35.058775           58.370574
         H            42.400737           35.534756           57.748812
         H            41.329818           34.429715           57.797699
         O            44.079442           32.983768           55.613823
         H            44.906180           32.456950           55.503453
         H            44.103273           33.595848           54.847742
         O            45.988131           34.283150           60.491572
         H            45.091384           33.973749           60.240866
         H            45.945588           35.239017           60.286787
         O            47.924860           32.587037           59.766017
         H            47.212437           33.168608           60.100711
         H            47.659920           32.490248           58.818684
         O            46.740572           28.726726           52.941198
         H            47.539234           29.132217           53.330659
         H            46.849263           28.925137           51.992666
         O            52.213653           38.087174           60.880391
         H            51.832493           37.594707           61.636890
         H            53.007344           37.560527           60.673026
         O            44.792726           29.672988           54.651151
         H            45.413043           29.289529           54.003972
         H            45.324134           30.415096           55.026497
         O            42.185191           31.400786           56.653374
         H            42.867642           31.994357           56.269616
         H            42.620326           31.078663           57.463236
         O            52.213106           40.741480           61.609779
         H            52.100581           39.813454           61.317170
         H            53.185084           40.852261           61.504667
         O            49.144915           38.064620           65.784978
         H            48.652636           37.811263           64.975110
         H            49.979418           38.416714           65.416076
         O            42.242543           30.262394           54.022953
         H            41.902813           30.621858           54.856965
         H            43.166738           30.045795           54.257536
         O            49.453438           32.561351           62.801531
         H            48.766745           32.127616           63.351849
         H            49.519385           31.930306           62.058191
         O            46.176699           36.982634           60.458271
         H            45.933613           37.884340           60.152222
         H            45.853843           36.994345           61.379466
         O            52.274311           32.635533           62.685763
         H            51.316354           32.784115           62.724006
         H            52.434843           32.555777           61.723452
         O            47.531955           34.581778           62.681961
         H            48.260337           33.964394           62.502658
         H            46.971579           34.494839           61.882749
         O            54.199407           29.841484           56.377722
         H            55.045494           30.266411           56.138756
         H            53.615397           30.596683           56.582790
         O            43.727226           36.549717           57.092250
         H            44.496554           35.953458           57.110064
         H            44.024686           37.308607           57.605697
         O            56.694393           30.878361           55.871740
         H            56.891981           31.812029           55.654883
         H            57.550087           30.454737           55.684949
         O            45.508276           39.503702           59.907547
         H            44.725105           39.936908           60.295140
         H            46.224402           40.137958           60.085098
         O            45.823253           33.250544           64.372917
         H            46.395020           33.861767           63.865113
         H            46.348746           32.422624           64.319302
         O            48.034411           37.239457           63.450295
         H            47.146425           37.534902           63.213549
         H            48.008367           36.296513           63.210967
         O            44.155065           27.669392           56.533343
         H            44.148725           28.531962           56.084552
         H            44.736868           27.153294           55.943621
         O            52.458471           27.802460           56.428477
         H            53.020047           27.103566           56.028411
         H            53.095152           28.540639           56.516916
         O            57.589412           33.111808           62.612031
         H            57.905093           32.426167           61.994792
         H            56.660510           32.846756           62.777035
         O            51.192443           29.325181           62.652496
         H            51.951312           29.026863           62.109414
         H            50.580092           29.679020           61.984987
         O            56.901990           30.808746           58.682592
         H            56.534836           30.651184           57.797950
         H            57.670664           31.373421           58.470668
         O            42.959479           38.474730           63.218071
         H            42.521865           37.740497           63.703361
         H            43.879841           38.161014           63.188585
         O            49.288556           30.605267           60.903317
         H            48.695344           29.831471           60.779053
         H            48.777705           31.316743           60.450560
         O            51.343034           36.801808           63.061335
         H            51.411731           37.485502           63.754429
         H            50.817142           36.104721           63.491411
         O            43.453462           33.498367           59.889168
         H            42.878960           34.102001           59.375069
         H            42.901705           33.302816           60.674733
         O            45.816245           26.516537           54.669113
         H            46.183313           27.169875           54.049994
         H            46.618512           26.076289           55.018969
         O            47.709145           28.462586           60.486979
         H            47.039070           28.145305           59.838674
         H            48.412243           27.781975           60.403075
         O            51.673167           30.018375           59.639330
         H            52.111204           30.888340           59.589703
         H            50.775129           30.248806           59.926300
         O            51.536077           30.853703           64.848501
         H            51.435218           30.246503           64.085017
         H            51.950217           31.622278           64.422869
         O            54.996874           32.508331           63.003242
         H            54.999932           31.783473           63.659282
         H            54.042073           32.658299           62.879402
         O            58.420232           30.976926           61.017020
         H            59.134866           31.011322           60.352102
         H            57.643496           30.868551           60.442968
         O            54.797987           30.598366           64.904778
         H            54.224337           29.811204           64.989518
         H            54.640964           31.078490           65.743703
         O            53.265511           28.418858           61.050827
         H            52.727873           28.900103           60.385231
         H            54.169094           28.505028           60.679169
         O            55.674062           28.606449           59.868065
         H            55.809597           28.237881           58.968032
         H            56.042541           29.498430           59.755547
784
ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 6.
         N            46.837007           21.326645           47.357746
         H            47.709720           21.815042           47.216231
         C            46.037889           20.972074           46.172989
         H            45.002165           21.271778           46.343161
         C            46.570662           21.751518           44.959380
         H            47.626101           21.517651           44.813738
         H            46.034035           21.420842           44.068683
         C            46.417080           23.238388           45.056592
         C            47.354936           24.096609           45.518861
         H            48.345188           23.821000           45.858691
         N            46.833197           25.374747           45.536640
         H            47.290338           26.186364           45.949105
         C            45.537275           25.407702           45.078732
         C            44.598591           26.440463           44.947992
         H            44.872202           27.445054           45.233475
         C            43.323181           26.144923           44.438263
         H            42.591507           26.930614           44.309912
         C            43.013537           24.824909           44.063321
         H            42.049126           24.601432           43.628883
         C            43.961986           23.795647           44.215650
         H            43.717721           22.791079           43.909809
         C            45.246703           24.055938           44.738204
         C            46.045879           19.451938           45.908857
         O            47.049366           18.788353           46.156786
         N            50.938063           39.008967           37.334299
         H            50.270789           39.609187           36.865922
         C            50.514839           37.673980           37.773312
         H            50.681498           37.611199           38.849926
         C            49.010711           37.473876           37.530252
         H            48.805228           37.556573           36.462390
         H            48.741940           36.462295           37.840535
         C            48.121709           38.442121           38.298364
         C            48.267251           38.589859           39.693771
         H            48.995551           38.009717           40.240885
         C            47.460221           39.498006           40.400247
         H            47.577301           39.611223           41.468645
         C            46.490046           40.253866           39.722428
         H            45.863156           40.944183           40.272403
         C            46.326151           40.095740           38.335626
         H            45.562680           40.662127           37.822709
         C            47.140508           39.195826           37.624266
         H            47.002917           39.089401           36.558811
         C            51.378539           36.558507           37.161353
         O            51.756670           35.635201           37.874808
         N            56.738742           31.234895           42.218372
         H            56.037553           31.873839           41.863304
         C            56.284480           30.009468           42.885587
         H            56.847382           29.919434           43.814573
         C            54.802958           30.146692           43.270122
         H            54.232029           30.504524           42.411606
         H            54.419162           29.158491           43.529614
         C            54.559749           31.038343           44.456883
         C            53.808077           32.164451           44.472817
         H            53.284343           32.560503           43.613099
         N            53.821841           32.716814           45.744043
         H            53.331221           33.557019           46.036691
         C            54.611230           31.983640           46.601299
         C            54.956973           32.145385           47.949934
         H            54.551959           32.972221           48.513133
         C            55.834899           31.227001           48.548437
         H            56.126910           31.348498           49.582806
         C            56.330319           30.146377           47.798376
         H            57.010780           29.444353           48.256566
         C            55.950618           29.975872           46.453484
         H            56.331692           29.133029           45.897203
         C            55.093648           30.899173           45.812135
         C            56.594296           28.708870           42.111038
         O            56.758152           27.660838           42.736477
         N            43.967589           46.882805           55.113162
         H            43.013035           47.220813           55.009473
         C            44.337823           45.698305           54.319888
         H            45.420617           45.572524           54.360389
         C            43.660545           44.438978           54.899568
         H            42.588869           44.544684           54.736188
         H            43.993568           43.569945           54.330219
         C            43.892675           44.170419           56.401924
         H            43.607305           45.049650           56.980353
         C            42.999127           43.005629           56.854392
         H            43.246686           42.101330           56.296963
         H            43.142072           42.821807           57.919864
         H            41.951556           43.256698           56.683560
         C            45.357818           43.830486           56.711009
         H            45.649448           42.926112           56.179785
         H            46.009411           44.649446           56.409027
         H            45.480205           43.668658           57.782333
         C            43.952587           45.888475           52.839567
         O            42.954872           46.511874           52.523877
         N            44.337678           43.236931           50.046762
         H            44.428439           43.119161           51.043310
         C            44.091291           42.037112           49.240220
         H            43.330109           42.272878           48.496351
         C            45.406036           41.666587           48.532697
         H            46.153411           41.364711           49.268792
         H            45.231177           40.847680           47.836785
         H            45.782503           42.519754           47.968187
         C            43.582148           40.853257           50.084683
         O            43.685005           40.883892           51.310518
         N            43.066578           39.799107           49.441330
         H            43.001012           39.870924           48.430709
         C            42.941589           38.473275           50.064679
         H            43.826091           38.337676           50.692159
         C            41.729269           38.398810           51.019534
         H            41.652800           37.375883           51.387066
         H            41.965919           39.009977           51.891222
         C            40.361962           38.828136           50.520795
         N            39.575860           39.767520           51.141961
         H            39.831741           40.334369           51.948218
         C            38.395515           39.803315           50.509685
         H            37.594937           40.471928           50.797937
         N            38.345678           38.900312           49.506374
         C            39.605804           38.276773           49.515791
         H            39.909377           37.469345           48.870036
         C            42.937232           37.281780           49.078056
         O            42.205686           37.259739           48.079971
         N            43.696677           36.238205           49.423590
         H            44.428311           36.418715           50.113771
         C            43.577788           34.870625           48.913925
         H            42.629929           34.785024           48.389198
         C            44.720202           34.604333           47.932319
         H            44.607860           33.620156           47.475986
         H            44.715247           35.359016           47.148557
         H            45.665920           34.648135           48.468669
         C            43.547654           33.832693           50.049429
         O            43.943240           34.121455           51.179629
         N            43.062410           32.621028           49.754507
         H            42.816253           32.449064           48.790941
         C            42.684477           31.613474           50.758236
         H            43.130567           31.881622           51.717889
         C            41.154284           31.645071           50.926254
         H            40.688226           31.346158           49.985604
         H            40.858057           30.919681           51.684709
         C            40.616748           33.000490           51.346154
         C            39.881801           33.783985           50.437276
         H            39.676920           33.413114           49.442611
         C            39.425808           35.060096           50.813168
         H            38.867836           35.661509           50.110006
         C            39.703133           35.559392           52.096843
         H            39.365837           36.547684           52.379632
         C            40.427404           34.773915           53.009637
         H            40.644286           35.154904           53.998106
         C            40.884716           33.497987           52.635938
         H            41.456336           32.909190           53.339831
         C            43.193367           30.201488           50.424577
         O            43.718451           29.953523           49.339315
         N            43.030419           29.267718           51.366883
         H            42.588297           29.565855           52.233857
         C            43.566767           27.905408           51.313630
         H            44.651844           27.997874           51.330421
         C            43.123758           27.171234           52.585052
         H            42.035850           27.095870           52.611726
         H            43.553973           26.169750           52.604646
         H            43.460427           27.707472           53.470448
         C            43.139109           27.099068           50.060781
         O            41.995500           27.259699           49.609901
         N            44.004451           26.189582           49.553095
         C            45.394731           26.034503           49.972155
         H            45.433833           25.664774           50.996923
         H            45.929961           26.982440           49.895886
         C            46.040434           25.018324           49.033801
         H            46.743817           24.373725           49.560381
         H            46.544790           25.541046           48.226048
         C            44.858407           24.233378           48.479832
         H            44.628242           23.408506           49.151131
         H            45.061477           23.843925           47.485771
         C            43.711999           25.249781           48.468814
         H            43.747597           25.808405           47.533082
         C            42.359303           24.532434           48.568170
         O            41.780370           24.378974           49.645305
         N            42.095715           29.445085           46.980281
         H            42.352639           29.499580           47.959717
         C            43.114886           29.850880           45.993552
         H            44.107190           29.965701           46.423075
         H            43.268113           29.146584           45.178005
         C            42.828783           31.188164           45.287957
         O            43.770488           31.902929           44.951890
         N            41.558541           31.506609           45.013660
         H            40.869056           30.827856           45.299571
         C            41.093892           32.753833           44.386581
         H            41.399318           32.750075           43.340993
         C            39.556974           32.857842           44.450756
         H            39.243716           32.815300           45.494363
         H            39.265450           33.835108           44.062560
         C            38.786151           31.798759           43.655925
         O            37.550304           31.715027           43.798030
         O            39.374590           31.048706           42.843369
         C            41.726314           33.982928           45.057787
         O            41.975995           33.974528           46.259820
         N            42.005765           35.037713           44.295601
         H            41.677148           35.025709           43.332206
         C            42.833387           36.173655           44.729468
         H            42.956832           36.159063           45.813003
         C            44.227226           36.049138           44.097625
         H            44.124516           36.042523           43.012030
         H            44.825227           36.916560           44.381132
         O            44.908953           34.872031           44.505266
         H            44.275702           34.145507           44.618539
         C            42.209134           37.526896           44.355511
         O            42.021447           37.833024           43.174183
         N            41.908726           38.351329           45.363169
         H            42.088012           38.040045           46.314493
         C            41.222185           39.642406           45.224192
         H            41.034680           39.827062           44.169371
         C            39.870759           39.582026           45.952859
         H            40.054526           39.515817           47.024873
         H            39.325762           40.507439           45.763000
         C            38.983971           38.433991           45.556036
         N            38.140156           37.742738           46.426065
         C            37.564041           36.796347           45.666453
         H            36.840095           36.075321           46.011981
         N            37.983882           36.861890           44.394657
         H            37.675102           36.241789           43.658918
         C            38.880326           37.899661           44.304718
         H            39.422280           38.226131           43.432099
         C            42.062367           40.817148           45.749578
         O            42.873876           40.636472           46.660354
         N            41.841165           42.013742           45.193339
         H            41.102297           42.079721           44.507146
         C            42.628684           43.228709           45.443892
         H            43.199200           43.108625           46.366233
         C            43.630882           43.426569           44.292735
         H            43.083103           43.531024           43.355608
         H            44.171219           44.360938           44.458144
         C            44.640139           42.297508           44.160424
         C            44.363458           41.186628           43.338410
         H            43.446459           41.152140           42.767955
         C            45.254970           40.099512           43.292609
         H            45.017275           39.238010           42.685246
         C            46.435136           40.124679           44.057623
         H            47.109137           39.280436           44.039394
         C            46.726637           41.242429           44.860087
         H            47.624441           41.265311           45.459565
         C            45.829343           42.325000           44.913116
         H            46.040061           43.170945           45.552655
         C            41.720226           44.454955           45.627654
         O            40.711917           44.593939           44.932234
         N            52.968996           43.409891           41.614791
         H            53.247620           44.230113           41.101565
         C            53.761036           42.178803           41.494932
         H            53.065996           41.363630           41.283388
         C            54.741546           42.274029           40.309918
         H            55.192399           41.289914           40.170618
         H            54.178545           42.491162           39.404918
         C            55.862027           43.293507           40.433069
         C            57.026784           42.984343           41.163223
         H            57.114633           42.034158           41.672734
         C            58.074769           43.917856           41.254126
         H            58.949648           43.686423           41.846635
         C            57.970835           45.159213           40.602262
         H            58.768937           45.884518           40.689222
         C            56.814296           45.468294           39.864404
         H            56.723814           46.430828           39.379072
         C            55.760226           44.539895           39.784054
         H            54.870479           44.792776           39.224997
         C            54.487174           41.778325           42.791277
         O            54.825266           40.607431           42.945276
         N            54.759624           42.736246           43.686948
         H            54.427921           43.670962           43.487559
         C            55.299713           42.497394           45.025518
         H            56.054704           41.712632           44.959575
         C            55.958621           43.804325           45.533218
         H            56.405303           44.316972           44.679569
         H            55.186409           44.460931           45.928536
         C            57.063896           43.689349           46.603757
         H            57.374817           44.707062           46.846337
         C            56.571533           43.046752           47.900776
         H            55.668459           43.551305           48.244958
         H            56.364093           41.990116           47.737415
         H            57.338681           43.138349           48.670839
         C            58.301845           42.949316           46.078181
         H            59.095728           43.000380           46.824299
         H            58.070037           41.901816           45.885592
         H            58.653274           43.417893           45.158720
         C            54.178737           41.955843           45.927149
         O            54.280040           40.825519           46.394135
         N            53.096429           42.720484           46.112584
         H            53.093309           43.621165           45.633661
         C            51.939008           42.362087           46.962478
         H            52.304350           42.322771           47.986531
         C            50.826427           43.439574           46.907409
         H            50.552916           43.596137           45.861816
         C            49.561688           43.030523           47.684356
         H            48.840568           43.848322           47.680142
         H            49.090933           42.165204           47.218442
         H            49.816552           42.786152           48.715459
         C            51.339553           44.775291           47.474063
         H            51.641874           44.651240           48.513301
         H            52.192550           45.136395           46.902581
         H            50.549106           45.523621           47.421682
         C            51.381069           40.968943           46.626723
         O            51.263249           40.118535           47.510767
         N            51.074662           40.717506           45.346494
         H            51.202100           41.470165           44.675444
         C            50.494970           39.465337           44.851240
         H            49.494967           39.366588           45.279217
         C            50.347511           39.566013           43.327129
         H            49.873214           38.659194           42.947369
         H            49.722625           40.423755           43.071594
         H            51.327711           39.680694           42.862931
         C            51.260504           38.192859           45.266122
         O            50.636545           37.149378           45.435074
         N            52.586746           38.258091           45.447937
         H            53.024861           39.167993           45.368038
         C            53.414528           37.118756           45.860663
         H            53.324952           36.341253           45.100090
         C            54.881874           37.565650           45.920875
         H            55.017616           38.316322           46.700738
         H            55.516091           36.707108           46.146962
         H            55.184331           37.989679           44.962373
         C            52.951507           36.483171           47.186189
         O            52.906183           35.259806           47.291297
         N            52.614760           37.308669           48.181169
         H            52.646407           38.296438           47.962611
         C            52.110079           36.898346           49.498810
         H            52.815047           36.202384           49.959004
         C            52.014162           38.158638           50.375544
         H            53.007401           38.600012           50.475157
         H            51.373025           38.890654           49.881877
         C            51.450121           37.920567           51.764743
         N            52.221499           37.758271           52.914199
         H            53.217194           37.769914           52.990714
         C            51.381539           37.545269           53.995509
         H            51.690609           37.387139           55.036006
         N            50.092323           37.618614           53.535322
         C            50.114800           37.844478           52.160849
         H            49.240884           38.011307           51.486935
         C            50.763073           36.153608           49.404625
         O            50.615996           35.056392           49.942439
         N            49.784406           36.740537           48.711395
         H            49.970385           37.644081           48.303797
         C            48.468875           36.139958           48.465904
         H            48.010176           35.904169           49.426513
         C            47.559424           37.143424           47.739000
         H            47.984603           37.381266           46.762579
         H            46.586051           36.686355           47.577877
         C            47.357651           38.453736           48.526027
         H            48.291065           39.029201           48.458899
         H            46.600531           39.026817           47.976507
         C            46.912083           38.297216           49.978845
         O            47.432683           39.040184           50.870988
         O            46.053582           37.457058           50.328602
         C            48.589738           34.815157           47.695457
         O            48.020559           33.800669           48.096461
         N            49.391306           34.775547           46.626612
         H            49.829527           35.632673           46.308645
         C            49.710582           33.524877           45.935084
         H            48.771524           33.073745           45.614315
         C            50.545186           33.801089           44.673945
         H            51.358472           34.482849           44.924348
         H            50.992542           32.852265           44.375932
         C            49.806380           34.341873           43.450804
         C            48.544493           34.972913           43.536629
         H            48.034616           35.102174           44.478876
         C            47.896043           35.434392           42.377446
         H            46.920472           35.892971           42.461744
         C            48.500394           35.276910           41.120062
         H            47.988426           35.612601           40.230177
         C            49.757433           34.657804           41.025119
         H            50.217046           34.516565           40.057755
         C            50.400427           34.184083           42.182845
         H            51.354700           33.685991           42.093017
         C            50.372321           32.497727           46.877838
         O            50.141775           31.304323           46.717249
         N            51.140561           32.936654           47.883996
         H            51.282243           33.937746           47.945208
         C            51.655282           32.119409           48.993190
         H            52.317724           31.308303           48.689699
         H            52.231688           32.669373           49.737270
         C            50.514751           31.455899           49.773427
         O            50.529846           30.239683           49.969513
         N            49.508001           32.224594           50.197967
         H            49.573005           33.219549           49.993423
         C            48.273449           31.668025           50.774877
         H            48.539778           31.139736           51.689192
         C            47.270123           32.769179           51.147684
         H            47.098500           33.443734           50.312608
         H            46.310961           32.306577           51.386840
         C            47.704300           33.572121           52.353497
         N            47.644856           33.079942           53.662568
         H            47.229493           32.246149           54.021114
         C            48.080984           34.059753           54.534138
         H            48.214720           33.968648           55.617913
         N            48.494856           35.128647           53.780116
         C            48.213310           34.860867           52.437242
         H            48.402205           35.606501           51.653250
         C            47.622285           30.617526           49.861269
         O            47.301644           29.520333           50.330238
         N            47.469805           30.936399           48.570283
         H            47.725928           31.883791           48.298228
         C            46.954071           30.035586           47.539144
         H            45.958394           29.718668           47.855318
         C            46.810226           30.807031           46.219561
         H            46.297939           30.186020           45.484367
         H            46.229670           31.718127           46.377234
         H            47.787795           31.066696           45.822075
         C            47.777462           28.743841           47.363228
         O            47.195936           27.710479           47.044596
         N            49.104966           28.759063           47.556705
         H            49.536821           29.664731           47.708125
         C            49.934755           27.537093           47.589947
         H            49.760861           26.971479           46.674309
         C            51.443879           27.843434           47.677577
         H            51.648097           28.415665           48.581490
         H            51.967063           26.891513           47.776832
         C            52.073727           28.575315           46.484249
         H            51.737151           29.607404           46.469433
         H            53.150190           28.611465           46.657880
         S            51.814091           27.846043           44.844795
         C            50.402950           28.840407           44.296529
         H            49.538420           28.644628           44.928102
         H            50.655477           29.899630           44.356659
         H            50.155570           28.586887           43.267711
         C            49.552905           26.606776           48.752272
         O            49.649936           25.387812           48.607157
         N            49.172611           27.175843           49.904050
         H            49.029869           28.178761           49.873455
         C            48.825335           26.456639           51.140315
         H            47.762106           26.430077           51.366933
         H            49.110951           25.406312           51.154527
         C            49.472129           27.051739           52.397518
         O            49.248902           26.530669           53.491617
         N            50.272209           28.118153           52.265540
         H            50.370553           28.526610           51.345920
         C            50.998389           28.752726           53.372102
         H            51.406635           27.970036           54.014954
         C            52.158128           29.609244           52.817091
         H            51.732066           30.459637           52.284744
         H            52.728504           30.007384           53.658074
         C            53.135900           28.881636           51.872832
         H            52.589165           28.475538           51.021092
         C            54.175167           29.873923           51.335746
         H            53.674785           30.678616           50.797468
         H            54.752281           30.299168           52.158014
         H            54.852134           29.362075           50.651284
         C            53.862122           27.734080           52.581649
         H            54.435038           28.117906           53.426577
         H            53.148328           26.994222           52.939248
         H            54.534626           27.247724           51.879118
         C            50.082094           29.621926           54.246116
         O            49.002558           30.040179           53.818158
         N            50.551669           29.939281           55.451419
         H            51.409078           29.487879           55.750337
         C            49.951380           30.899862           56.378449
         H            49.361693           31.600951           55.790685
         C            49.028250           30.150445           57.363276
         H            49.409745           29.144013           57.544293
         H            49.020893           30.660882           58.319531
         C            47.575235           30.066796           56.873554
         H            47.528243           29.427852           55.991154
         H            46.968425           29.612052           57.654826
         C            46.991060           31.441502           56.547169
         O            47.313801           32.426776           57.252225
         O            46.252257           31.559141           55.543635
         C            51.010688           31.772952           57.084805
         O            52.203746           31.672955           56.793197
         N            50.580159           32.702794           57.948096
         H            49.589821           32.723949           58.169549
         C            51.422153           33.794839           58.454092
         H            51.805588           34.308165           57.577717
         C            50.593241           34.800152           59.280504
         H            49.980986           34.269227           60.008954
         H            51.273292           35.451324           59.834082
         C            49.727273           35.695202           58.415730
         N            48.572663           36.385590           58.801869
         H            48.119573           36.404675           59.686171
         C            48.032692           37.029360           57.693909
         H            47.139350           37.681534           57.634494
         N            48.877651           36.797553           56.648913
         C            49.908058           35.963259           57.065945
         H            50.688867           35.667305           56.361401
         C            52.679855           33.378773           59.227882
         O            52.664140           32.475783           60.065634
         N            53.750335           34.133009           58.991107
         H            53.614931           34.931556           58.379669
         C            54.989157           34.143267           59.768392
         H            55.040895           33.263230           60.411461
         C            56.179524           34.106442           58.798878
         H            56.051013           33.264066           58.119255
         H            56.207080           35.025885           58.212717
         O            57.406318           33.951788           59.483628
         H            58.046395           33.534525           58.862882
         C            55.037558           35.402449           60.650828
         O            54.283797           36.355782           60.431583
         N            55.933147           35.423677           61.636830
         H            56.545828           34.618930           61.739855
         C            56.195431           36.568377           62.513510
         H            55.568328           37.414322           62.222932
         C            55.849317           36.178778           63.966363
         H            56.322916           35.226079           64.209710
         H            56.234769           36.935530           64.649741
         C            54.332863           36.078385           64.194121
         H            53.894153           37.066349           64.056673
         H            53.901503           35.402292           63.455398
         C            53.957865           35.569357           65.587442
         O            54.698548           35.661678           66.566423
         N            52.778623           35.010068           65.754761
         H            52.626742           34.540454           66.640104
         H            52.131616           34.886043           64.979522
         C            57.647104           37.058850           62.367233
         O            58.102778           37.871382           63.170859
         N            60.594956           37.927858           56.130999
         H            60.872023           37.747408           57.091517
         C            60.096274           36.823188           55.308437
         H            60.786054           36.697806           54.471521
         C            60.131251           35.544814           56.144845
         H            61.089999           35.460810           56.657881
         H            59.319439           35.547595           56.871267
         H            60.020453           34.685008           55.491628
         C            58.693003           37.102207           54.725187
         O            57.869826           37.786307           55.334730
         N            58.411746           36.568399           53.533724
         H            59.065964           35.866303           53.199607
         C            57.221658           36.819229           52.709579
         H            57.256489           37.861189           52.387713
         C            57.293204           35.909385           51.465122
         H            58.228834           36.113405           50.941223
         H            57.315862           34.872517           51.801587
         C            56.124212           36.038078           50.467386
         H            55.193933           35.747033           50.957193
         C            55.970187           37.466304           49.932945
         H            55.617429           38.116610           50.730756
         H            56.925376           37.835825           49.562837
         H            55.239586           37.488484           49.126321
         C            56.361796           35.075825           49.297424
         H            56.425827           34.054236           49.672514
         H            55.535869           35.142791           48.589063
         H            57.291303           35.321639           48.786583
         C            55.897427           36.650841           53.462511
         O            54.977925           37.440338           53.250380
         N            55.757408           35.620941           54.302953
         H            56.543747           34.992503           54.436185
         C            54.493515           35.354070           55.002339
         H            53.680700           35.599799           54.320553
         C            54.343476           33.858753           55.320269
         H            55.126762           33.544480           56.008049
         H            53.385883           33.705154           55.813295
         C            54.382171           32.973722           54.062845
         H            55.404336           32.968434           53.680633
         H            54.151302           31.950542           54.362165
         S            53.276590           33.431165           52.691140
         C            51.659606           33.297651           53.497873
         H            51.543138           32.306976           53.936258
         H            51.568236           34.049525           54.279029
         H            50.871803           33.460576           52.759898
         C            54.250799           36.242575           56.234882
         O            53.174531           36.143915           56.824390
         N            55.169441           37.139050           56.611404
         H            56.037855           37.190971           56.087384
         C            54.861228           38.285288           57.474286
         H            54.152621           37.978671           58.244553
         C            56.143883           38.728925           58.188071
         H            56.543191           37.908620           58.786656
         H            56.902115           39.046289           57.471764
         H            55.921259           39.564516           58.852024
         C            54.254544           39.413850           56.600892
         O            54.926200           39.863890           55.667244
         N            52.995764           39.849471           56.820354
         C            52.156018           39.491642           57.956401
         H            52.627184           39.787959           58.894311
         H            51.962455           38.417835           57.951417
         C            50.841192           40.245185           57.768339
         H            50.915003           41.240772           58.209568
         H            49.996120           39.696495           58.185708
         C            50.758206           40.353417           56.248465
         H            50.059416           41.126521           55.931176
         H            50.441157           39.394180           55.842052
         C            52.218656           40.630008           55.846804
         H            52.387493           40.249582           54.838936
         C            52.556907           42.136936           55.846231
         O            51.670261           42.969908           55.674893
         N            53.832542           42.511782           55.991701
         H            54.541970           41.786301           56.017429
         C            54.274853           43.907341           56.168655
         H            53.402726           44.559208           56.240337
         C            55.052751           44.084314           57.496125
         H            55.960098           43.482133           57.455619
         C            55.459384           45.562966           57.658492
         H            54.572161           46.191650           57.744077
         H            56.075694           45.688966           58.548337
         H            56.055685           45.897824           56.810171
         C            54.195653           43.601281           58.693626
         H            53.244210           44.132053           58.691500
         H            53.986519           42.537535           58.576948
         C            54.847787           43.775084           60.069665
         H            54.911076           44.829046           60.330930
         H            54.241510           43.272366           60.822986
         H            55.847880           43.345407           60.064099
         C            55.071583           44.357249           54.940432
         O            56.222392           43.971553           54.741130
         N            63.511056           41.583788           44.641998
         H            63.873507           41.231042           43.765416
         C            62.782724           40.644399           45.488236
         H            63.047390           40.841385           46.529598
         C            61.276471           40.893117           45.317362
         H            61.036899           41.877678           45.719500
         H            61.036919           40.904276           44.252909
         C            60.401321           39.857995           45.999499
         C            60.202104           39.904072           47.392680
         H            60.642198           40.692728           47.987552
         C            59.431031           38.913165           48.024789
         H            59.279678           38.951341           49.095273
         C            58.860405           37.874753           47.268609
         H            58.270367           37.113580           47.755732
         C            59.053728           37.827622           45.878187
         H            58.607418           37.030260           45.301619
         C            59.824159           38.817440           45.244209
         H            59.977640           38.767547           44.176072
         C            63.145385           39.183088           45.170731
         O            63.241305           38.793382           44.000025
        Zn            48.495483           36.986322           54.693913
         C            45.686216           39.041228           53.838523
         H            45.696986           38.644507           52.800015
         H            44.717068           38.761704           54.275318
         S            47.197468           39.031806           54.914968
         C            46.156986           40.429705           54.000161
         H            45.684481           41.045239           54.796399
         C            46.754123           41.193573           52.894857
         H            47.333553           40.493733           52.216375
         H            45.912367           41.459701           52.209639
         S            47.635752           42.711112           53.440849
         O            47.960730           42.583072           54.882836
         O            46.784595           43.830398           53.053834
         C            49.049134           42.705703           52.586292
         C            49.539807           43.912713           52.045866
         C            50.740309           43.941680           51.316298
         H            51.094454           44.868819           50.892270
         H            48.983770           44.828452           52.201492
         C            49.812335           41.528774           52.415752
         H            49.477118           40.591355           52.839439
         C            51.016643           41.559996           51.691730
         H            51.597595           40.662982           51.567407
         C            51.477881           42.764665           51.138925
         O            52.657175           42.810632           50.436457
         C            53.784176           42.161762           50.882089
         C            54.172168           42.232326           52.230873
         H            53.566631           42.772773           52.943457
         C            55.357101           41.605181           52.650121
         H            55.664767           41.671893           53.683265
         C            56.159001           40.914940           51.726081
         H            57.081240           40.456408           52.059286
         C            55.761294           40.832802           50.379915
         H            56.381607           40.309820           49.666541
         C            54.563889           41.443007           49.963405
         H            54.247073           41.386061           48.933866
         O            46.133940           36.290438           55.018221
         H            45.547015           35.975556           54.329681
         H            46.121354           35.623214           55.719636
         O            57.509034           40.463138           55.049463
         H            56.564410           40.308723           55.216935
         H            57.883573           39.580009           55.198764
         O            45.221943           36.872607           63.052944
         H            44.625704           36.110583           62.899526
         H            45.535710           36.685053           63.960572
         O            45.741391           34.539276           57.030054
         H            46.395321           33.830546           57.225581
         H            44.992830           34.009583           56.693864
         O            44.183754           34.870120           53.706601
         H            44.097777           34.649454           52.755436
         H            43.532901           35.596629           53.819897
         O            47.831623           40.868316           60.799557
         H            48.190158           40.156963           61.340219
         H            48.613020           41.445545           60.668940
         O            50.222814           34.685999           64.394762
         H            49.949498           33.941608           63.831412
         H            49.496912           34.731743           65.048087
         O            42.602374           36.943604           54.422948
         H            42.826524           36.958093           55.365914
         H            41.854520           37.572794           54.359797
         O            41.814026           35.053839           58.383604
         H            42.395241           35.540830           57.764865
         H            41.331190           34.428187           57.805103
         O            44.052838           32.957969           55.614648
         H            44.882457           32.437403           55.498286
         H            44.072842           33.577410           54.853573
         O            45.999563           34.282452           60.480826
         H            45.102329           33.972149           60.232612
         H            45.950987           35.240645           60.287803
         O            47.937827           32.603584           59.719661
         H            47.227759           33.182863           60.064017
         H            47.656119           32.500390           58.777116
         O            46.747338           28.738797           52.941218
         H            47.539117           29.157494           53.330304
         H            46.851264           28.940687           51.992761
         O            52.228901           38.076280           60.880618
         H            51.841045           37.590257           61.637929
         H            53.017127           37.540442           60.676670
         O            44.775880           29.660436           54.635077
         H            45.398994           29.277887           53.990108
         H            45.304343           30.406421           55.007289
         O            42.166904           31.379620           56.658975
         H            42.847230           31.972961           56.270293
         H            42.605099           31.063944           57.469680
         O            52.212832           40.735733           61.608854
         H            52.104092           39.807038           61.317694
         H            53.184540           40.849726           61.504708
         O            49.144417           38.063788           65.784131
         H            48.651672           37.810863           64.974466
         H            49.978673           38.416229           65.415099
         O            42.223292           30.252876           54.018981
         H            41.883247           30.608044           54.854643
         H            43.147761           30.036019           54.252155
         O            49.451093           32.562518           62.797488
         H            48.767241           32.127899           63.350695
         H            49.515744           31.930459           62.054532
         O            46.184436           36.981791           60.489326
         H            45.936487           37.878544           60.172933
         H            45.847266           36.996234           61.405497
         O            52.277158           32.634898           62.720138
         H            51.318973           32.785350           62.740748
         H            52.452429           32.532300           61.762394
         O            47.530326           34.581482           62.679042
         H            48.257495           33.961399           62.504354
         H            46.971570           34.492528           61.878729
         O            54.203271           29.836924           56.379130
         H            55.048214           30.263445           56.138806
         H            53.619225           30.590727           56.588883
         O            43.676465           36.545956           57.061950
         H            44.460620           35.970451           57.053044
         H            43.997845           37.347981           57.487866
         O            56.694805           30.878690           55.871553
         H            56.893042           31.812004           55.653778
         H            57.550183           30.454265           55.685042
         O            45.512731           39.498470           59.918910
         H            44.726528           39.931839           60.300002
         H            46.226129           40.136076           60.094562
         O            45.823276           33.250848           64.373207
         H            46.393796           33.861915           63.863926
         H            46.348900           32.423040           64.319625
         O            48.030941           37.238949           63.449545
         H            47.141889           37.536123           63.218722
         H            48.001381           36.296031           63.210534
         O            44.155318           27.666529           56.532169
         H            44.141964           28.526935           56.079401
         H            44.738882           27.151742           55.943124
         O            52.455438           27.803567           56.425345
         H            53.015140           27.103248           56.025316
         H            53.094194           28.539932           56.513449
         O            57.594342           33.105222           62.614412
         H            57.907665           32.417330           61.998276
         H            56.666339           32.840370           62.785381
         O            51.191918           29.325143           62.651183
         H            51.954137           29.026581           62.112934
         H            50.581517           29.672886           61.979388
         O            56.899809           30.814035           58.683086
         H            56.533866           30.654341           57.798297
         H            57.668522           31.378630           58.470764
         O            42.957027           38.476300           63.219296
         H            42.518371           37.741625           63.702899
         H            43.877193           38.161493           63.190331
         O            49.279669           30.620135           60.892104
         H            48.686955           29.845312           60.771115
         H            48.772564           31.327960           60.430307
         O            51.340743           36.802698           63.060676
         H            51.410769           37.486229           63.753848
         H            50.815420           36.105683           63.491769
         O            43.461176           33.495955           59.892638
         H            42.888628           34.101190           59.377869
         H            42.907468           33.301725           60.677024
         O            45.818875           26.517440           54.666934
         H            46.188512           27.172630           54.051530
         H            46.619716           26.075956           55.018531
         O            47.710761           28.467149           60.484470
         H            47.040075           28.148739           59.837335
         H            48.413259           27.785860           60.401617
         O            51.663171           29.994614           59.645644
         H            52.118269           30.856409           59.610360
         H            50.765941           30.238851           59.923416
         O            51.534848           30.849345           64.850530
         H            51.433610           30.242005           64.087320
         H            51.949737           31.617638           64.424034
         O            55.003834           32.511999           63.020657
         H            55.005731           31.783602           63.672989
         H            54.049579           32.668888           62.903681
         O            58.419399           30.973776           61.016291
         H            59.134829           31.008813           60.352233
         H            57.643548           30.864378           60.441215
         O            54.799105           30.595452           64.909598
         H            54.225414           29.808131           64.993609
         H            54.640862           31.075667           65.748361
         O            53.272477           28.417293           61.058627
         H            52.728982           28.887383           60.389959
         H            54.174560           28.507648           60.684136
         O            55.675161           28.610736           59.866452
         H            55.810649           28.239666           58.967438
         H            56.041737           29.503164           59.750955
784
ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 7.
         N            46.836918           21.326802           47.357800
         H            47.709623           21.815210           47.216303
         C            46.037730           20.972508           46.173031
         H            45.001983           21.272009           46.343421
         C            46.570401           21.752821           44.959865
         H            47.625728           21.518719           44.813771
         H            46.033465           21.422868           44.069086
         C            46.417344           23.239829           45.058027
         C            47.355432           24.097673           45.520693
         H            48.345610           23.821590           45.860314
         N            46.834197           25.376096           45.539048
         H            47.291619           26.187431           45.951828
         C            45.538411           25.409601           45.080682
         C            44.600186           26.442746           44.949772
         H            44.874146           27.447206           45.235399
         C            43.324741           26.147757           44.439761
         H            42.593381           26.933715           44.311282
         C            43.014545           24.827871           44.064867
         H            42.050057           24.604812           43.630379
         C            43.962493           23.798192           44.217320
         H            43.717740           22.793694           43.911576
         C            45.247326           24.057962           44.739896
         C            46.045883           19.452298           45.908585
         O            47.049482           18.788845           46.156376
         N            50.938046           39.009015           37.334250
         H            50.270847           39.609306           36.865855
         C            50.514635           37.674005           37.773029
         H            50.680714           37.611148           38.849729
         C            49.010676           37.473835           37.528987
         H            48.805887           37.556670           36.461003
         H            48.741788           36.462182           37.838905
         C            48.121063           38.441878           38.296618
         C            48.265822           38.589666           39.692096
         H            48.993917           38.009657           40.239627
         C            47.458216           39.497653           40.398110
         H            47.574714           39.610903           41.466559
         C            46.488218           40.253263           39.719766
         H            45.860862           40.943428           40.269399
         C            46.325053           40.095017           38.332892
         H            45.561661           40.661140           37.819574
         C            47.140018           39.195301           37.621985
         H            47.003018           39.088801           36.556463
         C            51.378589           36.558606           37.161352
         O            51.756841           35.635449           37.874930
         N            56.738628           31.235122           42.218305
         H            56.037712           31.874362           41.863218
         C            56.283404           30.009727           42.884997
         H            56.844548           29.919963           43.815052
         C            54.800880           30.146392           43.266146
         H            54.231895           30.504121           42.406301
         H            54.416906           29.157924           43.524341
         C            54.553745           31.037394           44.452594
         C            53.799050           32.161538           44.467520
         H            53.275652           32.556398           43.607058
         N            53.809219           32.713683           45.738876
         H            53.316630           33.552982           46.030710
         C            54.598626           31.982061           46.597428
         C            54.941464           32.144369           47.946697
         H            54.533604           32.970328           48.509130
         C            55.820608           31.228012           48.546549
         H            56.110714           31.350170           49.581342
         C            56.319663           30.148454           47.797357
         H            57.000600           29.447677           48.256803
         C            55.942968           29.977396           46.451708
         H            56.326880           29.135386           45.896094
         C            55.085265           30.899027           45.808851
         C            56.594576           28.709109           42.111034
         O            56.759123           27.661316           42.736709
         N            43.968805           46.880736           55.113665
         H            43.013658           47.217234           55.010197
         C            44.340642           45.697249           54.318428
         H            45.423821           45.571437           54.354808
         C            43.665937           44.436738           54.897866
         H            42.591842           44.551066           54.757546
         H            43.981383           43.571118           54.313357
         C            43.929360           44.152016           56.391745
         H            43.670114           45.029961           56.984260
         C            43.031567           42.994908           56.855341
         H            43.253699           42.092649           56.284042
         H            43.197623           42.799382           57.915354
         H            41.983602           43.261159           56.712010
         C            45.397200           43.789974           56.660667
         H            45.664696           42.890077           56.108723
         H            46.051095           44.606206           56.355771
         H            45.543066           43.610423           57.726213
         C            43.952401           45.887791           52.839420
         O            42.954712           46.511841           52.524962
         N            44.338429           43.237543           50.047444
         H            44.434528           43.120575           51.043928
         C            44.087595           42.038875           49.241442
         H            43.325362           42.276448           48.499166
         C            45.400299           41.666364           48.531246
         H            46.149179           41.364992           49.265841
         H            45.223041           40.847424           47.836006
         H            45.776129           42.518802           47.965177
         C            43.576683           40.857087           50.087171
         O            43.672713           40.891203           51.313246
         N            43.067893           39.799706           49.444727
         H            43.004363           39.868815           48.433777
         C            42.947564           38.475323           50.071225
         H            43.831462           38.343782           50.700791
         C            41.731972           38.397129           51.021965
         H            41.655186           37.373278           51.387004
         H            41.965719           39.006354           51.895819
         C            40.365306           38.826957           50.520942
         N            39.577823           39.765375           51.141895
         H            39.832783           40.332013           51.948645
         C            38.398045           39.800980           50.508353
         H            37.596908           40.468996           50.796418
         N            38.349587           38.898914           49.504067
         C            39.610666           38.276551           49.514170
         H            39.916388           37.470401           48.867776
         C            42.950849           37.284458           49.085083
         O            42.221476           37.260804           48.085249
         N            43.713817           36.243463           49.431635
         H            44.438227           36.420454           50.129722
         C            43.589159           34.876378           48.919916
         H            42.640010           34.793887           48.396363
         C            44.727222           34.609521           47.934259
         H            44.614454           33.624509           47.479808
         H            44.719138           35.363193           47.149519
         H            45.673655           34.655668           48.468092
         C            43.557792           33.835096           50.052527
         O            43.956107           34.120027           51.182613
         N            43.069005           32.625225           49.755257
         H            42.820735           32.456669           48.791605
         C            42.688218           31.615976           50.756576
         H            43.131214           31.882992           51.717982
         C            41.157523           31.646454           50.919993
         H            40.694400           31.349619           49.977229
         H            40.859318           30.919013           51.675724
         C            40.617875           33.000216           51.341835
         C            39.885187           33.785646           50.432908
         H            39.683553           33.417063           49.436767
         C            39.427320           35.060494           50.810779
         H            38.871310           35.663562           50.107504
         C            39.699929           35.556217           52.096822
         H            39.361221           36.543509           52.381385
         C            40.420263           34.767777           53.010181
         H            40.631812           35.144871           54.001243
         C            40.880405           33.493630           52.634195
         H            41.449365           32.902934           53.338655
         C            43.197319           30.203912           50.423078
         O            43.723284           29.956085           49.338245
         N            43.032318           29.269713           51.364749
         H            42.588524           29.567568           52.230974
         C            43.567040           27.906662           51.312019
         H            44.652234           27.997700           51.330515
         C            43.121015           27.172438           52.582440
         H            42.032947           27.098627           52.607445
         H            43.549695           26.170294           52.602159
         H            43.457021           27.707490           53.468731
         C            43.139921           27.100697           50.058771
         O            41.996683           27.261783           49.607207
         N            44.004902           26.190401           49.551994
         C            45.394804           26.034657           49.971971
         H            45.432975           25.664946           50.996776
         H            45.930584           26.982319           49.896022
         C            46.040532           25.018076           49.034131
         H            46.743622           24.373479           49.561094
         H            46.545245           25.540522           48.226436
         C            44.858432           24.233286           48.480066
         H            44.627856           23.408695           49.151554
         H            45.061691           23.843383           47.486238
         C            43.712248           25.249948           48.468309
         H            43.748012           25.807963           47.532233
         C            42.359369           24.532876           48.568007
         O            41.780461           24.379909           49.645239
         N            42.095700           29.444839           46.980667
         H            42.352439           29.499058           47.960156
         C            43.114907           29.850979           45.994235
         H            44.107006           29.965921           46.423980
         H            43.268410           29.146970           45.178515
         C            42.828642           31.188337           45.289021
         O            43.770190           31.902720           44.951717
         N            41.558267           31.507374           45.016362
         H            40.868625           30.829080           45.302955
         C            41.094065           32.754612           44.389393
         H            41.400078           32.750800           43.343946
         C            39.557083           32.858462           44.452228
         H            39.242975           32.816139           45.495582
         H            39.265850           33.835649           44.063621
         C            38.786866           31.799116           43.656872
         O            37.550917           31.715389           43.798259
         O            39.375642           31.048939           42.844626
         C            41.726844           33.983530           45.060884
         O            41.978078           33.975207           46.262832
         N            42.005322           35.038214           44.298241
         H            41.676020           35.025986           43.335050
         C            42.833639           36.173964           44.731058
         H            42.958118           36.159691           45.814474
         C            44.226818           36.048920           44.097916
         H            44.123043           36.041445           43.012427
         H            44.825149           36.916521           44.380171
         O            44.908814           34.872098           44.505916
         H            44.275869           34.145256           44.618899
         C            42.209036           37.526971           44.357206
         O            42.020541           37.832636           43.175866
         N            41.909022           38.351539           45.364913
         H            42.090264           38.041321           46.316216
         C            41.222161           39.642440           45.225416
         H            41.035096           39.827023           44.170476
         C            39.870353           39.582077           45.953292
         H            40.053503           39.516245           47.025409
         H            39.325390           40.507401           45.762883
         C            38.983866           38.433918           45.556205
         N            38.140141           37.742376           46.426055
         C            37.564015           36.796169           45.666243
         H            36.840012           36.075135           46.011646
         N            37.983858           36.862031           44.394462
         H            37.674978           36.242183           43.658550
         C            38.880272           37.899864           44.304772
         H            39.422111           38.226668           43.432207
         C            42.061914           40.817326           45.750991
         O            42.872957           40.636794           46.662202
         N            41.841021           42.013689           45.194174
         H            41.102340           42.079458           44.507757
         C            42.628656           43.228652           45.444180
         H            43.199465           43.108809           46.366379
         C            43.630390           43.426338           44.292591
         H            43.082185           43.530958           43.355730
         H            44.170916           44.360637           44.457789
         C            44.639429           42.297170           44.159576
         C            44.361619           41.185910           43.338456
         H            43.443788           41.151120           42.769354
         C            45.253186           40.098889           43.291706
         H            45.014690           39.237142           42.685005
         C            46.434568           40.124554           44.054809
         H            47.108715           39.280440           44.035718
         C            46.727190           41.242697           44.856310
         H            47.626071           41.266048           45.454094
         C            45.829819           42.325155           44.910379
         H            46.041514           43.171472           45.549116
         C            41.720182           44.454879           45.627784
         O            40.711912           44.593808           44.932290
         N            52.968784           43.409417           41.614620
         H            53.247616           44.229343           41.101028
         C            53.760677           42.178078           41.495727
         H            53.065666           41.362814           41.284447
         C            54.741704           42.272479           40.311096
         H            55.193886           41.288707           40.173684
         H            54.178906           42.487331           39.405442
         C            55.860723           43.293687           40.433055
         C            57.025652           42.987303           41.164093
         H            57.114641           42.038054           41.675148
         C            58.072325           43.922406           41.253798
         H            58.947362           43.693127           41.846911
         C            57.966854           45.162596           40.599950
         H            58.763938           45.889131           40.685966
         C            56.810081           45.468940           39.861318
         H            56.718385           46.430599           39.374473
         C            55.757356           44.538928           39.782082
         H            54.867428           44.789679           39.222350
         C            54.486238           41.778493           42.792693
         O            54.823814           40.607667           42.948190
         N            54.758656           42.737406           43.687222
         H            54.426974           43.671833           43.486493
         C            55.299566           42.501246           45.025890
         H            56.055053           41.716898           44.960905
         C            55.957679           43.809909           45.530226
         H            56.396380           44.324967           44.673924
         H            55.186065           44.463381           45.931876
         C            57.071545           43.698361           46.592003
         H            57.380846           44.717021           46.832679
         C            56.591203           43.053620           47.892221
         H            55.691619           43.558366           48.245125
         H            56.381967           41.997282           47.728926
         H            57.365229           43.143864           48.655526
         C            58.307957           42.962867           46.056834
         H            59.107346           43.017637           46.796756
         H            58.078737           41.914353           45.866661
         H            58.650248           43.432362           45.134394
         C            54.179357           41.960459           45.929139
         O            54.281701           40.830921           46.397706
         N            53.096262           42.724340           46.113567
         H            53.092863           43.624512           45.633626
         C            51.936909           42.365374           46.960827
         H            52.298811           42.326875           47.986270
         C            50.823228           43.441653           46.901352
         H            50.552836           43.596508           45.854694
         C            49.556326           43.031713           47.674380
         H            48.834316           43.848667           47.667186
         H            49.088098           42.165529           47.207593
         H            49.807817           42.788320           48.706477
         C            51.332164           44.779189           47.467490
         H            51.628486           44.658439           48.508759
         H            52.188094           45.139605           46.899991
         H            50.541375           45.526651           47.408732
         C            51.380988           40.971724           46.623679
         O            51.263333           40.120716           47.507056
         N            51.075141           40.720791           45.343223
         H            51.202582           41.473961           44.672747
         C            50.494362           39.469610           44.846657
         H            49.493998           39.371576           45.273961
         C            50.347968           39.571440           43.322535
         H            49.873155           38.665285           42.941861
         H            49.723962           40.429849           43.067150
         H            51.328592           39.685559           42.859094
         C            51.258193           38.196018           45.260707
         O            50.632898           37.153145           45.428350
         N            52.584366           38.259817           45.443425
         H            53.023351           39.169262           45.363763
         C            53.410590           37.119927           45.857806
         H            53.322581           36.342522           45.096966
         C            54.877860           37.566507           45.921849
         H            55.011599           38.317513           46.701754
         H            55.511284           36.707942           46.150102
         H            55.183079           37.989976           44.963963
         C            52.944091           36.484702           47.182288
         O            52.899070           35.261479           47.288254
         N            52.603574           37.311025           48.175187
         H            52.635454           38.298504           47.955191
         C            52.095607           36.903830           49.492457
         H            52.802279           36.214747           49.960127
         C            51.984832           38.168756           50.359501
         H            52.971359           38.627105           50.448935
         H            51.327567           38.885596           49.864904
         C            51.435428           37.931638           51.754853
         N            52.216399           37.754268           52.896103
         H            53.214014           37.760515           52.965590
         C            51.386624           37.520944           53.977117
         H            51.702947           37.336145           55.010299
         N            50.093179           37.589800           53.528641
         C            50.105321           37.844248           52.158468
         H            49.210448           38.004502           51.508568
         C            50.751999           36.154749           49.397632
         O            50.604631           35.059248           49.938464
         N            49.775659           36.740222           48.701362
         H            49.963626           37.643383           48.294036
         C            48.457958           36.145787           48.459341
         H            48.003930           35.905306           49.420579
         C            47.549343           37.162239           47.749602
         H            47.961597           37.397532           46.767047
         H            46.567103           36.718938           47.604502
         C            47.380485           38.474553           48.546649
         H            48.319297           39.037889           48.465775
         H            46.618918           39.058575           48.017286
         C            46.962127           38.320294           50.009148
         O            47.524414           39.028850           50.907065
         O            46.089053           37.496715           50.361465
         C            48.573137           34.824148           47.681851
         O            48.002022           33.809399           48.079125
         N            49.377073           34.783718           46.614949
         H            49.818896           35.639612           46.298722
         C            49.698828           33.530631           45.928280
         H            48.760671           33.077528           45.607578
         C            50.534417           33.803622           44.667184
         H            51.348040           34.485196           44.917021
         H            50.981217           32.853932           44.371053
         C            49.796702           34.343089           43.442760
         C            48.531615           34.968211           43.525574
         H            48.017915           35.093617           44.466290
         C            47.884748           35.428676           42.365113
         H            46.906917           35.882830           42.447095
         C            48.493710           35.275884           41.109408
         H            47.982994           35.610705           40.218498
         C            49.753662           34.662275           41.017412
         H            50.216643           34.524074           40.051230
         C            50.395173           34.189657           42.176407
         H            51.351736           33.695594           42.088859
         C            50.359830           32.506332           46.875434
         O            50.135297           31.311801           46.714453
         N            51.120667           32.948786           47.885654
         H            51.257502           33.950428           47.947027
         C            51.632568           32.135855           48.999471
         H            52.294438           31.322599           48.700451
         H            52.209142           32.688312           49.741574
         C            50.490238           31.477563           49.781952
         O            50.504709           30.261918           49.981934
         N            49.483277           32.248966           50.202998
         H            49.552217           33.243586           49.997731
         C            48.244202           31.695708           50.775010
         H            48.502898           31.176699           51.697014
         C            47.231870           32.797306           51.127455
         H            47.070166           33.466273           50.286433
         H            46.270899           32.331915           51.353219
         C            47.637721           33.611248           52.337148
         N            47.580332           33.129888           53.647906
         H            47.170153           32.293753           54.012701
         C            47.988290           34.128535           54.509870
         H            48.097510           34.048005           55.597092
         N            48.354736           35.212547           53.754372
         C            48.112425           34.913802           52.412059
         H            48.267324           35.651977           51.615427
         C            47.605842           30.634424           49.863487
         O            47.291691           29.536619           50.335680
         N            47.457857           30.945476           48.569912
         H            47.710246           31.892916           48.294571
         C            46.948038           30.038890           47.540589
         H            45.952608           29.719985           47.855325
         C            46.805049           30.805767           46.218229
         H            46.296709           30.180838           45.483620
         H            46.221342           31.715557           46.371641
         H            47.782728           31.067402           45.822391
         C            47.774773           28.748544           47.369396
         O            47.196571           27.713428           47.049839
         N            49.101584           28.766770           47.566774
         H            49.530828           29.673509           47.718980
         C            49.934225           27.546641           47.602047
         H            49.767036           26.982212           46.684465
         C            51.441776           27.857706           47.699206
         H            51.637539           28.434873           48.601892
         H            51.967405           26.907929           47.806312
         C            52.076950           28.586272           46.506727
         H            51.735822           29.616747           46.484133
         H            53.152009           28.628015           46.687593
         S            51.831359           27.847054           44.869512
         C            50.421713           28.835102           44.306123
         H            49.555055           28.645595           44.936768
         H            50.673693           29.894970           44.356639
         H            50.178086           28.571059           43.279007
         C            49.548912           26.612801           48.760309
         O            49.650283           25.394154           48.613528
         N            49.161921           27.179661           49.910993
         H            49.015901           28.182178           49.880849
         C            48.818600           26.459124           51.147431
         H            47.756152           26.431902           51.377672
         H            49.105119           25.408992           51.159825
         C            49.469721           27.053849           52.402563
         O            49.253277           26.530078           53.496716
         N            50.266121           28.122832           52.268689
         H            50.357149           28.534971           51.349985
         C            50.995829           28.757264           53.372846
         H            51.403781           27.974700           54.015994
         C            52.155872           29.611211           52.814993
         H            51.730308           30.461573           52.282190
         H            52.727823           30.009610           53.654735
         C            53.131134           28.880928           51.870397
         H            52.582334           28.473523           51.020621
         C            54.169425           29.872036           51.329383
         H            53.668004           30.675681           50.790386
         H            54.748057           30.298936           52.149730
         H            54.845083           29.358668           50.644780
         C            53.858282           27.734444           52.580176
         H            54.433422           28.119759           53.422919
         H            53.144724           26.996019           52.941221
         H            54.528889           27.245851           51.877308
         C            50.082831           29.629873           54.246495
         O            49.008783           30.058564           53.815206
         N            50.550035           29.938018           55.455195
         H            51.402828           29.478293           55.754928
         C            49.952819           30.896977           56.386127
         H            49.371654           31.607465           55.800739
         C            49.018096           30.146506           57.359229
         H            49.396003           29.138868           57.541043
         H            49.001512           30.653556           58.316890
         C            47.569848           30.066785           56.854441
         H            47.530469           29.430438           55.969879
         H            46.954614           29.610111           57.628039
         C            46.989827           31.443111           56.526498
         O            47.315115           32.428375           57.230164
         O            46.246559           31.561544           55.526386
         C            51.016637           31.756316           57.103692
         O            52.208044           31.660143           56.804254
         N            50.593498           32.673557           57.984081
         H            49.604601           32.694484           58.212766
         C            51.438072           33.762493           58.492542
         H            51.815510           34.281566           57.616958
         C            50.613840           34.762736           59.329413
         H            50.012356           34.229034           60.064828
         H            51.295727           35.420274           59.873174
         C            49.733492           35.646502           58.465921
         N            48.589341           36.343989           58.865005
         H            48.147726           36.367615           59.756296
         C            48.043684           36.987114           57.765039
         H            47.153326           37.633961           57.712925
         N            48.859019           36.740563           56.702507
         C            49.895493           35.906652           57.113592
         H            50.670250           35.598615           56.408871
         C            52.702454           33.346038           59.252446
         O            52.695281           32.442527           60.089514
         N            53.768054           34.103314           59.004610
         H            53.623984           34.901283           58.394681
         C            55.008106           34.126833           59.777916
         H            55.072142           33.246972           60.420139
         C            56.195086           34.106475           58.804542
         H            56.072182           33.267492           58.119719
         H            56.213423           35.029877           58.224330
         O            57.423773           33.957962           59.486368
         H            58.061540           33.537085           58.865510
         C            55.044167           35.387020           60.659100
         O            54.282689           36.333876           60.438032
         N            55.939456           35.416827           61.644667
         H            56.557500           34.616377           61.749575
         C            56.197003           36.566223           62.516016
         H            55.568199           37.409316           62.220836
         C            55.850052           36.181542           63.969890
         H            56.325486           35.230776           64.217260
         H            56.232867           36.941606           64.651059
         C            54.333430           36.078396           64.195593
         H            53.893006           37.065414           64.056874
         H            53.904193           35.400963           63.456886
         C            53.957595           35.569399           65.588582
         O            54.698041           35.661367           66.567744
         N            52.778136           35.010320           65.755168
         H            52.625931           34.540460           66.640344
         H            52.131775           34.885856           64.979471
         C            57.647836           37.058423           62.368085
         O            58.103526           37.871437           63.171128
         N            60.593749           37.928100           56.131312
         H            60.870694           37.747847           57.091903
         C            60.093863           36.823343           55.309464
         H            60.780889           36.699842           54.469987
         C            60.134056           35.544204           56.144488
         H            61.094518           35.461703           56.654589
         H            59.324431           35.544445           56.873310
         H            60.023055           34.684823           55.490726
         C            58.687923           37.099872           54.731310
         O            57.865729           37.782861           55.343421
         N            58.403118           36.564592           53.541327
         H            59.057434           35.863488           53.205242
         C            57.210839           36.814370           52.720074
         H            57.244216           37.856409           52.398486
         C            57.280198           35.905308           51.474877
         H            58.214823           36.109667           50.949307
         H            57.303772           34.868225           51.810760
         C            56.109254           36.034881           50.479333
         H            55.179580           35.745703           50.971389
         C            55.955824           37.462844           49.943550
         H            55.606389           38.115040           50.741364
         H            56.910385           37.830328           49.569709
         H            55.222813           37.485017           49.139069
         C            56.342463           35.070834           49.309915
         H            56.404224           34.049428           49.685900
         H            55.515494           35.139280           48.602923
         H            57.271717           35.313537           48.797075
         C            55.888172           36.644803           53.475513
         O            54.967724           37.433469           53.264349
         N            55.749520           35.614538           54.315909
         H            56.536569           34.986690           54.448497
         C            54.485682           35.346317           55.015297
         H            53.673024           35.594253           54.334295
         C            54.334904           33.850309           55.329529
         H            55.123365           33.531525           56.009422
         H            53.381239           33.696977           55.830065
         C            54.360083           32.970713           54.067995
         H            55.378638           32.965674           53.676182
         H            54.130501           31.946559           54.365005
         S            53.242078           33.436424           52.708777
         C            51.631048           33.296615           53.526736
         H            51.514142           32.298536           53.947938
         H            51.551045           34.034066           54.322485
         H            50.837775           33.475585           52.798094
         C            54.242362           36.232186           56.249504
         O            53.165747           36.131280           56.838615
         N            55.160666           37.129224           56.625657
         H            56.028514           37.181344           56.100707
         C            54.854299           38.276372           57.487847
         H            54.142699           37.972666           58.256517
         C            56.137281           38.715109           58.204144
         H            56.532526           37.893439           58.803531
         H            56.898015           39.029613           57.489101
         H            55.916634           39.551653           58.867533
         C            54.254580           39.407264           56.612584
         O            54.932427           39.858133           55.683830
         N            52.994388           39.842720           56.823840
         C            52.146501           39.484658           57.953804
         H            52.609141           39.784843           58.894705
         H            51.956482           38.410237           57.950016
         C            50.830786           40.233622           57.753346
         H            50.897236           41.229765           58.194538
         H            49.983883           39.682473           58.163698
         C            50.760971           40.340421           56.232564
         H            50.062368           41.110786           55.908071
         H            50.451617           39.379596           55.823790
         C            52.224018           40.622281           55.844449
         H            52.403060           40.244050           54.837459
         C            52.558861           42.129973           55.850261
         O            51.669679           42.962207           55.689485
         N            53.834658           42.506572           55.989552
         H            54.545510           41.782244           56.010702
         C            54.275080           43.902897           56.166409
         H            53.402208           44.553729           56.238077
         C            55.052836           44.081365           57.493739
         H            55.960494           43.479646           57.453682
         C            55.458640           45.560387           57.655107
         H            54.571060           46.188653           57.740120
         H            56.074730           45.687412           58.544957
         H            56.054930           45.894954           56.806660
         C            54.195911           43.598864           58.691555
         H            53.244188           44.129170           58.688966
         H            53.987357           42.534916           58.575687
         C            54.847912           43.774247           60.067467
         H            54.910313           44.828478           60.327897
         H            54.242067           43.271630           60.821196
         H            55.848375           43.345421           60.062227
         C            55.070961           44.353914           54.938077
         O            56.220544           43.965729           54.736483
         N            63.494365           41.583394           44.635731
         H            63.854607           41.230979           43.758096
         C            62.774084           40.641747           45.486362
         H            63.041249           40.842015           46.526456
         C            61.265892           40.881701           45.320106
         H            61.023192           41.867053           45.718180
         H            61.021918           40.886178           44.256604
         C            60.398865           39.845471           46.011029
         C            60.194162           39.905345           47.402864
         H            60.623543           40.705464           47.990199
         C            59.431866           38.913216           48.043646
         H            59.275971           38.961894           49.112960
         C            58.876128           37.859425           47.297868
         H            58.293706           37.097073           47.792302
         C            59.074600           37.798642           45.908717
         H            58.639384           36.989603           45.340072
         C            59.835624           38.790044           45.265840
         H            59.993214           38.729773           44.198825
         C            63.142976           39.181838           45.170180
         O            63.239968           38.791522           43.999760
        Zn            48.546719           36.991554           54.751249
         C            45.719710           38.949419           53.751475
         H            45.806030           38.527668           52.727513
         H            44.734035           38.652302           54.140222
         S            47.160154           38.995590           54.904697
         C            46.152729           40.346520           53.900377
         H            45.646095           40.968502           54.668713
         C            46.779733           41.089721           52.794847
         H            47.354173           40.371460           52.108296
         H            45.946148           41.365859           52.104958
         S            47.621711           42.617472           53.348014
         O            47.957636           42.507001           54.792745
         O            46.746857           43.722040           52.965112
         C            49.044485           42.661890           52.500521
         C            49.527265           43.891991           52.007405
         C            50.739323           43.959076           51.298939
         H            51.089212           44.904007           50.912335
         H            48.957073           44.794834           52.185832
         C            49.821962           41.499988           52.299749
         H            49.490020           40.545309           52.685423
         C            51.037426           41.569444           51.598824
         H            51.631058           40.683967           51.455969
         C            51.495064           42.797216           51.097086
         O            52.690975           42.877982           50.426498
         C            53.803237           42.203531           50.871577
         C            54.178773           42.249131           52.224686
         H            53.575073           42.791432           52.937293
         C            55.347851           41.595252           52.647578
         H            55.647750           41.645781           53.684001
         C            56.144474           40.899804           51.722807
         H            57.055156           40.420782           52.058757
         C            55.756098           40.838247           50.372676
         H            56.371253           40.309553           49.659020
         C            54.574980           41.477032           49.952500
         H            54.264743           41.435434           48.920419
         O            46.022499           36.344711           55.066252
         H            45.461831           35.966418           54.380192
         H            46.068680           35.648534           55.744921
         O            57.510058           40.461190           55.055724
         H            56.566927           40.306458           55.231097
         H            57.886390           39.579004           55.205421
         O            45.215515           36.876037           63.062940
         H            44.620743           36.113167           62.907639
         H            45.530829           36.686314           63.969675
         O            45.735612           34.533097           57.028864
         H            46.390319           33.822536           57.214622
         H            44.977279           34.006079           56.712700
         O            44.162013           34.850470           53.718003
         H            44.097515           34.633229           52.764405
         H            43.509033           35.577363           53.817932
         O            47.832910           40.869452           60.802475
         H            48.189601           40.156927           61.342760
         H            48.615215           41.445809           60.673258
         O            50.221758           34.686558           64.393639
         H            49.947913           33.942106           63.830790
         H            49.496438           34.732590           65.047608
         O            42.575575           36.926981           54.400338
         H            42.799880           36.942000           55.343447
         H            41.834571           37.564610           54.337041
         O            41.813145           35.050048           58.394650
         H            42.385613           35.551544           57.778207
         H            41.332495           34.427785           57.811024
         O            44.038296           32.944446           55.625097
         H            44.871121           32.430359           55.504026
         H            44.052329           33.566915           54.866135
         O            46.005039           34.282410           60.475320
         H            45.107651           33.971601           60.228043
         H            45.952859           35.241911           60.289095
         O            47.943784           32.611911           59.695372
         H            47.234006           33.189747           60.043263
         H            47.658586           32.509484           58.753511
         O            46.751745           28.746787           52.943047
         H            47.540233           29.171800           53.331715
         H            46.852355           28.952002           51.994817
         O            52.236801           38.069200           60.879205
         H            51.845466           37.587343           61.637422
         H            53.022678           37.528961           60.678245
         O            44.770363           29.658764           54.628838
         H            45.394616           29.276052           53.985087
         H            45.297080           30.407526           54.997924
         O            42.155628           31.365701           56.663361
         H            42.835053           31.960098           56.274214
         H            42.594079           31.053659           57.475323
         O            52.212620           40.731855           61.608068
         H            52.105890           39.803004           61.317217
         H            53.184155           40.847719           61.504364
         O            49.144252           38.063368           65.783975
         H            48.651344           37.810032           64.974551
         H            49.978244           38.416099           65.414690
         O            42.215987           30.249182           54.016942
         H            41.874095           30.599722           54.853798
         H            43.140838           30.033875           54.249982
         O            49.449982           32.562426           62.794763
         H            48.767601           32.128013           63.349966
         H            49.512897           31.929667           62.052052
         O            46.187156           36.981382           60.511222
         H            45.936751           37.874744           60.187360
         H            45.840375           36.998298           61.423834
         O            52.278731           32.633830           62.735734
         H            51.320500           32.784982           62.746622
         H            52.461999           32.516745           61.781108
         O            47.529135           34.580930           62.677090
         H            48.255080           33.959024           62.504046
         H            46.970462           34.491493           61.876607
         O            54.209204           29.830506           56.381361
         H            55.052634           30.259237           56.139456
         H            53.623757           30.582717           56.592979
         O            43.617638           36.568390           57.041308
         H            44.420592           36.023108           57.002455
         H            43.938753           37.404648           57.395969
         O            56.695892           30.878619           55.871070
         H            56.894271           31.811816           55.652936
         H            57.551256           30.454005           55.684752
         O            45.515337           39.495870           59.928758
         H            44.727155           39.929603           60.305239
         H            46.226786           40.136209           60.101536
         O            45.823279           33.251006           64.373602
         H            46.392818           33.862003           63.863199
         H            46.349094           32.423345           64.319977
         O            48.029510           37.237307           63.449992
         H            47.141118           37.537923           63.220981
         H            47.995831           36.294503           63.210991
         O            44.155256           27.666827           56.531248
         H            44.139260           28.526999           56.078171
         H            44.739212           27.153150           55.941664
         O            52.454579           27.803531           56.424124
         H            53.012971           27.102107           56.024189
         H            53.095265           28.538136           56.512958
         O            57.596920           33.101872           62.615665
         H            57.909086           32.412670           62.000294
         H            56.669367           32.837196           62.789667
         O            51.192266           29.325342           62.650881
         H            51.956536           29.026561           62.115653
         H            50.582941           29.668924           61.976371
         O            56.899204           30.815902           58.683419
         H            56.533721           30.654782           57.798707
         H            57.667970           31.380296           58.470574
         O            42.954941           38.477671           63.220451
         H            42.515586           37.742528           63.702648
         H            43.875068           38.162267           63.192132
         O            49.274360           30.627946           60.885540
         H            48.682204           29.852300           60.766700
         H            48.768365           31.333620           60.419632
         O            51.339774           36.803258           63.059842
         H            51.410240           37.486757           63.753017
         H            50.814272           36.106508           63.491232
         O            43.465767           33.493134           59.894743
         H            42.894984           34.100212           59.379788
         H            42.910854           33.300477           60.678597
         O            45.819896           26.518798           54.665656
         H            46.190851           27.175252           54.052497
         H            46.619966           26.076574           55.018030
         O            47.711471           28.469303           60.483247
         H            47.040362           28.150309           59.836826
         H            48.413627           27.787640           60.400886
         O            51.656900           29.978210           59.649702
         H            52.122328           30.834683           59.621042
         H            50.760473           30.231646           59.921691
         O            51.533723           30.847507           64.851914
         H            51.432642           30.240201           64.088709
         H            51.948437           31.616047           64.425193
         O            55.007419           32.514296           63.029187
         H            55.008501           31.783950           63.679450
         H            54.053518           32.674620           62.915311
         O            58.419024           30.972406           61.016022
         H            59.135029           31.008077           60.352613
         H            57.643862           30.861938           60.440198
         O            54.799504           30.594157           64.911529
         H            54.225836           29.806722           64.995094
         H            54.640603           31.074335           65.750237
         O            53.276845           28.416030           61.063923
         H            52.729528           28.878884           60.393393
         H            54.177853           28.508675           60.687249
         O            55.675316           28.612365           59.865663
         H            55.810741           28.240403           58.966991
         H            56.041029           29.505010           59.749076
784
ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 8.
         N            46.836872           21.326917           47.357844
         H            47.709633           21.815232           47.216399
         C            46.037674           20.972874           46.173020
         H            45.001901           21.272207           46.343549
         C            46.570322           21.753991           44.960291
         H            47.625725           21.520194           44.814204
         H            46.033585           21.424302           44.069297
         C            46.416886           23.241039           45.059108
         C            47.354355           24.099057           45.522846
         H            48.344376           23.823114           45.863027
         N            46.832695           25.377377           45.541630
         H            47.289247           26.188585           45.955595
         C            45.537278           25.410594           45.082177
         C            44.598808           26.443473           44.951032
         H            44.872297           27.447867           45.237299
         C            43.323805           26.148299           44.440034
         H            42.592299           26.934089           44.311377
         C            43.014235           24.828448           44.064494
         H            42.050067           24.605225           43.629377
         C            43.962409           23.799006           44.217149
         H            43.718110           22.794519           43.910957
         C            45.246852           24.058994           44.740586
         C            46.045925           19.452599           45.908301
         O            47.049614           18.789246           46.155939
         N            50.938034           39.009041           37.334241
         H            50.270894           39.609345           36.865788
         C            50.514605           37.674055           37.773052
         H            50.680867           37.611225           38.849724
         C            49.010563           37.474006           37.529341
         H            48.805369           37.557663           36.461496
         H            48.741819           36.462107           37.838597
         C            48.121230           38.441391           38.298138
         C            48.265606           38.586843           39.693896
         H            48.993290           38.005609           40.240680
         C            47.458263           39.494123           40.401123
         H            47.574505           39.605575           41.469773
         C            46.488987           40.251464           39.723679
         H            45.861900           40.941169           40.274195
         C            46.326256           40.095624           38.336481
         H            45.563471           40.663144           37.823802
         C            47.140887           39.196529           37.624389
         H            47.004199           39.091879           36.558639
         C            51.378448           36.558565           37.161324
         O            51.756452           35.635285           37.874887
         N            56.738505           31.235249           42.218515
         H            56.037724           31.874686           41.863494
         C            56.282754           30.009677           42.884754
         H            56.842488           29.920234           43.815645
         C            54.799239           30.144776           43.263010
         H            54.231794           30.501629           42.401785
         H            54.415881           29.155773           43.520133
         C            54.547029           31.035129           44.448935
         C            53.785339           32.154566           44.462786
         H            53.260039           32.545486           43.601691
         N            53.790666           32.707232           45.733955
         H            53.292458           33.543176           46.024793
         C            54.583815           31.980865           46.593454
         C            54.924463           32.146213           47.942827
         H            54.511164           32.970200           48.504226
         C            55.808957           31.235800           48.543848
         H            56.097946           31.360860           49.578587
         C            56.314173           30.157907           47.796380
         H            56.997974           29.460858           48.257488
         C            55.939658           29.983686           46.450509
         H            56.328530           29.143080           45.896242
         C            55.077817           30.900328           45.805911
         C            56.595315           28.709229           42.111093
         O            56.760740           27.661627           42.736882
         N            43.969265           46.881007           55.112888
         H            43.014124           47.217595           55.009512
         C            44.340211           45.696678           54.318177
         H            45.423284           45.569688           54.353274
         C            43.665106           44.437727           54.900409
         H            42.590199           44.557940           54.772206
         H            43.969614           43.572041           54.310189
         C            43.944927           44.148160           56.390387
         H            43.706257           45.028925           56.987301
         C            43.038761           43.002787           56.866523
         H            43.240093           42.098225           56.291201
         H            43.218213           42.804049           57.923765
         H            41.992460           43.283361           56.739313
         C            45.411508           43.766080           56.637218
         H            45.657625           42.862451           56.081035
         H            46.071795           44.573583           56.322661
         H            45.571009           43.584096           57.700394
         C            43.951032           45.886370           52.839281
         O            42.953106           46.510172           52.524855
         N            44.338389           43.237883           50.047822
         H            44.438060           43.121392           51.044315
         C            44.082944           42.040295           49.242025
         H            43.319063           42.279703           48.501966
         C            45.393313           41.666812           48.527945
         H            46.144981           41.367834           49.260452
         H            45.214333           40.847007           47.834133
         H            45.766641           42.518559           47.959122
         C            43.571257           40.859842           50.089050
         O            43.663539           40.896585           51.315185
         N            43.066443           39.799733           49.448495
         H            43.002608           39.865920           48.437307
         C            42.947175           38.477476           50.079587
         H            43.829121           38.349406           50.712332
         C            41.729399           38.399724           51.027134
         H            41.651646           37.375997           51.392458
         H            41.961252           39.009863           51.900794
         C            40.364082           38.829057           50.522923
         N            39.574650           39.766647           51.142589
         H            39.827817           40.334325           51.949215
         C            38.396103           39.801097           50.506876
         H            37.593865           40.468382           50.793571
         N            38.350556           38.899164           49.502310
         C            39.612472           38.278464           49.514095
         H            39.921111           37.473402           48.867580
         C            42.955391           37.284319           49.097059
         O            42.234090           37.261237           48.091247
         N            43.712850           36.241911           49.452376
         H            44.425133           36.413347           50.163759
         C            43.583382           34.874863           48.940803
         H            42.631178           34.793135           48.421720
         C            44.714140           34.606006           47.947851
         H            44.596821           33.621243           47.493983
         H            44.703017           35.359589           47.163014
         H            45.662862           34.649618           48.476898
         C            43.557949           33.831880           50.072041
         O            43.963376           34.112772           51.200990
         N            43.066416           32.623937           49.772522
         H            42.814485           32.459257           48.809146
         C            42.685126           31.612268           50.770410
         H            43.126272           31.877004           51.733329
         C            41.154220           31.640733           50.930754
         H            40.693215           31.341598           49.987681
         H            40.855950           30.914113           51.687310
         C            40.612335           32.994706           51.348525
         C            39.890306           33.782426           50.433037
         H            39.697722           33.415110           49.434624
         C            39.431496           35.057943           50.807435
         H            38.883515           35.662579           50.099279
         C            39.691911           35.551816           52.096669
         H            39.351622           36.539223           52.378821
         C            40.400071           34.760187           53.016837
         H            40.600001           35.134190           54.011395
         C            40.862618           33.486078           52.643945
         H            41.422993           32.893355           53.353575
         C            43.195286           30.202082           50.432096
         O            43.715756           29.956878           49.343983
         N            43.036420           29.266671           51.373255
         H            42.597289           29.563493           52.242223
         C            43.573534           27.904957           51.316124
         H            44.658673           27.998562           51.329717
         C            43.134962           27.169807           52.588448
         H            42.047285           27.092027           52.617396
         H            43.567438           26.169307           52.607255
         H            43.472252           27.707205           53.473006
         C            43.142678           27.099337           50.063531
         O            41.998834           27.261750           49.613656
         N            44.006102           26.188533           49.554777
         C            45.396554           26.031795           49.972910
         H            45.435977           25.662510           50.997804
         H            45.932990           26.978985           49.895853
         C            46.040502           25.014419           49.034760
         H            46.742351           24.368424           49.561620
         H            46.546417           25.536155           48.227416
         C            44.857199           24.231831           48.480225
         H            44.625889           23.406841           49.150955
         H            45.059637           23.842604           47.485980
         C            43.712073           25.249704           48.469855
         H            43.748322           25.808852           47.534476
         C            42.358711           24.533255           48.568319
         O            41.779013           24.380508           49.645153
         N            42.095504           29.444685           46.981235
         H            42.351803           29.499068           47.960885
         C            43.114723           29.851063           45.995205
         H            44.106422           29.965653           46.425484
         H            43.268339           29.147468           45.179150
         C            42.828632           31.188761           45.290730
         O            43.770129           31.902803           44.952490
         N            41.558171           31.508470           45.019631
         H            40.868375           30.830487           45.306576
         C            41.094458           32.755677           44.392724
         H            41.401191           32.751798           43.347455
         C            39.557402           32.859258           44.454020
         H            39.242348           32.817175           45.497094
         H            39.266455           33.836352           44.064971
         C            38.787840           31.799615           43.658115
         O            37.551784           31.716023           43.798736
         O            39.376960           31.049235           42.846236
         C            41.727354           33.984522           45.064567
         O            41.979639           33.976640           46.266568
         N            42.004915           35.039018           44.301377
         H            41.675352           35.026299           43.338244
         C            42.833369           36.174773           44.733585
         H            42.957655           36.161180           45.817000
         C            44.226658           36.048852           44.101018
         H            44.123058           36.035756           43.015546
         H            44.823720           36.918663           44.379096
         O            44.910009           34.875149           44.515585
         H            44.279068           34.145962           44.624705
         C            42.208729           37.527430           44.359097
         O            42.020487           37.832646           43.177597
         N            41.908183           38.352025           45.366684
         H            42.090430           38.042533           46.318008
         C            41.220991           39.642672           45.226219
         H            41.034953           39.827036           44.171040
         C            39.868475           39.582387           45.952643
         H            40.050420           39.517863           47.025024
         H            39.323291           40.507250           45.760596
         C            38.982973           38.433452           45.555822
         N            38.139728           37.741707           46.425912
         C            37.563930           36.795126           45.666326
         H            36.840035           36.074077           46.011899
         N            37.983776           36.860770           44.394529
         H            37.674965           36.240692           43.658759
         C            38.879751           37.898970           44.304552
         H            39.421335           38.225873           43.431857
         C            42.059865           40.817754           45.752479
         O            42.869505           40.637458           46.665002
         N            41.839771           42.013815           45.194768
         H            41.101890           42.079253           44.507440
         C            42.627893           43.228581           45.444002
         H            43.199303           43.108866           46.365845
         C            43.628790           43.425635           44.291590
         H            43.079992           43.529302           43.354962
         H            44.169145           44.360239           44.455645
         C            44.637978           42.296591           44.158962
         C            44.358827           41.183268           43.341089
         H            43.439862           41.146781           42.773911
         C            45.250599           40.096398           43.295177
         H            45.011116           39.233149           42.690984
         C            46.433549           40.124318           44.055755
         H            47.107882           39.280337           44.037198
         C            46.727622           41.244639           44.853710
         H            47.627950           41.270101           45.449198
         C            45.830009           42.326903           44.907040
         H            46.042891           43.174978           45.543046
         C            41.719828           44.455021           45.627802
         O            40.711460           44.594145           44.932520
         N            52.969694           43.409576           41.615749
         H            53.249159           44.229504           41.102500
         C            53.762605           42.178657           41.498592
         H            53.068223           41.362495           41.288699
         C            54.742994           42.272170           40.313377
         H            55.196859           41.288909           40.177846
         H            54.179432           42.484033           39.407500
         C            55.860241           43.295606           40.432738
         C            57.025730           42.993078           41.164475
         H            57.116356           42.045309           41.677995
         C            58.070932           43.930087           41.251464
         H            58.946450           43.703744           41.844997
         C            57.963345           45.168385           40.594376
         H            58.759307           45.896394           40.678285
         C            56.805915           45.470947           39.855215
         H            56.712571           46.431184           39.365882
         C            55.754727           44.538981           39.778543
         H            54.864325           44.786762           39.218244
         C            54.489207           41.781018           42.795738
         O            54.833511           40.611910           42.949240
         N            54.755086           42.739535           43.692629
         H            54.418594           43.672547           43.493200
         C            55.295007           42.504098           45.031911
         H            56.049253           41.718393           44.968543
         C            55.955020           43.812351           45.534894
         H            56.394209           44.326099           44.678056
         H            55.184345           44.467158           45.936035
         C            57.068765           43.700468           46.596738
         H            57.377841           44.719069           46.837968
         C            56.588782           43.054848           47.896715
         H            55.689936           43.560177           48.250572
         H            56.378394           41.998807           47.732845
         H            57.363374           43.143827           48.659595
         C            58.305296           42.965900           46.060764
         H            59.104724           43.020262           46.800671
         H            58.076345           41.917542           45.869397
         H            58.647415           43.436528           45.138826
         C            54.173451           41.966816           45.935716
         O            54.272972           40.837565           46.405431
         N            53.092593           42.733872           46.120248
         H            53.091429           43.632973           45.638301
         C            51.933482           42.380903           46.970396
         H            52.296007           42.346304           47.995824
         C            50.821930           43.458987           46.907145
         H            50.555166           43.614082           45.859560
         C            49.551399           43.052204           47.676005
         H            48.833052           43.872334           47.670181
         H            49.080298           42.189793           47.205109
         H            49.799444           42.804013           48.707712
         C            51.332322           44.795284           47.474319
         H            51.624592           44.674478           48.516845
         H            52.190916           45.153269           46.909103
         H            50.543129           45.544056           47.412418
         C            51.373720           40.987445           46.639989
         O            51.255080           40.140733           47.527375
         N            51.064099           40.732584           45.361135
         H            51.194282           41.481841           44.686823
         C            50.475132           39.482298           44.872013
         H            49.475237           39.391955           45.302022
         C            50.325926           39.577680           43.347734
         H            49.845146           38.672451           42.972361
         H            49.706294           40.438437           43.089566
         H            51.306121           39.684082           42.881538
         C            51.232565           38.206531           45.291052
         O            50.601952           37.167702           45.464247
         N            52.559163           38.265012           45.472332
         H            53.001630           39.172429           45.389125
         C            53.382372           37.123651           45.888263
         H            53.293859           36.346286           45.127492
         C            54.850328           37.567610           45.953479
         H            54.984296           38.319483           46.732523
         H            55.482017           36.708266           46.183664
         H            55.157576           37.989232           44.995431
         C            52.913994           36.489090           47.212365
         O            52.871694           35.265909           47.318958
         N            52.568949           37.315282           48.203937
         H            52.599425           38.302793           47.983797
         C            52.060581           36.907508           49.521062
         H            52.771338           36.225769           49.993215
         C            51.934263           38.173785           50.383501
         H            52.914965           38.645169           50.469532
         H            51.265739           38.879955           49.888303
         C            51.392442           37.931631           51.780565
         N            52.179632           37.740602           52.917408
         H            53.177896           37.743866           52.980045
         C            51.354918           37.494994           53.997770
         H            51.673309           37.292524           55.027281
         N            50.059300           37.568115           53.554466
         C            50.064195           37.841163           52.187166
         H            49.151153           37.988542           51.550153
         C            50.722714           36.149371           49.425480
         O            50.580130           35.053120           49.966049
         N            49.745100           36.731295           48.729178
         H            49.930986           37.635661           48.323880
         C            48.427332           36.137679           48.490774
         H            47.980306           35.888514           49.452736
         C            47.513615           37.162835           47.799572
         H            47.910583           37.397904           46.810671
         H            46.525063           36.729052           47.671271
         C            47.372401           38.474348           48.604605
         H            48.315903           39.027191           48.512266
         H            46.607205           39.069010           48.094430
         C            46.981673           38.312910           50.072192
         O            47.603577           38.973696           50.972786
         O            46.090615           37.513485           50.431715
         C            48.542615           34.821707           47.703494
         O            47.975827           33.803010           48.096953
         N            49.346756           34.789168           46.636261
         H            49.786431           35.648171           46.325540
         C            49.678811           33.540250           45.946432
         H            48.744912           33.084276           45.617553
         C            50.522246           33.822092           44.692243
         H            51.327888           34.510478           44.948990
         H            50.979808           32.876590           44.399346
         C            49.790012           34.355365           43.461874
         C            48.527081           34.985550           43.537223
         H            48.012150           35.119479           44.476077
         C            47.884453           35.439581           42.371831
         H            46.907932           35.897488           42.448058
         C            48.495811           35.275467           41.118669
         H            47.988335           35.605297           40.224029
         C            49.754169           34.657522           41.034110
         H            50.219160           34.511341           40.070012
         C            50.391446           34.191472           42.198100
         H            51.346943           33.694359           42.116177
         C            50.339438           32.515037           46.893393
         O            50.120062           31.320127           46.728079
         N            51.096118           32.956778           47.906932
         H            51.231024           33.958521           47.971111
         C            51.608822           32.142761           49.019544
         H            52.272748           31.331706           48.719138
         H            52.184093           32.694831           49.762948
         C            50.467449           31.480337           49.800205
         O            50.483245           30.263476           49.992945
         N            49.460359           32.248866           50.227442
         H            49.529440           33.244783           50.028272
         C            48.222144           31.691025           50.798057
         H            48.482016           31.170491           51.718745
         C            47.204011           32.787541           51.152824
         H            47.040980           33.456206           50.311467
         H            46.244997           32.316316           51.374630
         C            47.597719           33.602910           52.363453
         N            47.555659           33.122644           53.673394
         H            47.163358           32.276812           54.036845
         C            47.930438           34.137198           54.531452
         H            48.012387           34.063351           55.621798
         N            48.240258           35.238048           53.774268
         C            48.029809           34.921289           52.433610
         H            48.144431           35.655908           51.627321
         C            47.588069           30.629646           49.882727
         O            47.275623           29.530140           50.351998
         N            47.441973           30.942615           48.589270
         H            47.693069           31.891136           48.316365
         C            46.934928           30.038574           47.556147
         H            45.939779           29.716686           47.868588
         C            46.792308           30.810238           46.236521
         H            46.287856           30.186721           45.498083
         H            46.205693           31.717721           46.392329
         H            47.769822           31.076370           45.843666
         C            47.763891           28.750385           47.379974
         O            47.187402           27.714893           47.058253
         N            49.090995           28.771048           47.574644
         H            49.518466           29.678294           47.729031
         C            49.926271           27.552574           47.605671
         H            49.759100           26.989813           46.687078
         C            51.433138           27.867278           47.701713
         H            51.627870           28.445947           48.603689
         H            51.961444           26.918976           47.809163
         C            52.065114           28.596589           46.507989
         H            51.720683           29.625987           46.484585
         H            53.140228           28.641727           46.687811
         S            51.819995           27.854873           44.871807
         C            50.408010           28.839728           44.308641
         H            49.542808           28.650755           44.941488
         H            50.658738           29.900042           44.356112
         H            50.162851           28.572752           43.282621
         C            49.544475           26.615305           48.762290
         O            49.650069           25.397176           48.613674
         N            49.155737           27.179446           49.913677
         H            49.007329           28.181677           49.885212
         C            48.817342           26.457270           51.150350
         H            47.756125           26.432642           51.386776
         H            49.101348           25.406465           51.159161
         C            49.477784           27.048373           52.402245
         O            49.263224           26.526479           53.497673
         N            50.280166           28.112304           52.263631
         H            50.367155           28.524548           51.344601
         C            51.017883           28.744247           53.363655
         H            51.429871           27.960513           54.002870
         C            52.173373           29.600584           52.800873
         H            51.744333           30.451340           52.271531
         H            52.749414           29.998408           53.638124
         C            53.143923           28.872021           51.851121
         H            52.591486           28.465261           51.003385
         C            54.179389           29.864338           51.307423
         H            53.675288           30.668013           50.770961
         H            54.760563           30.291089           52.126074
         H            54.853015           29.351934           50.620162
         C            53.873905           27.725683           52.557674
         H            54.451230           28.110507           53.399134
         H            53.162559           26.985759           52.919844
         H            54.542364           27.239312           51.851859
         C            50.111665           29.615414           54.244242
         O            49.036811           30.048780           53.819382
         N            50.586256           29.916625           55.451599
         H            51.436752           29.450143           55.747474
         C            49.987548           30.860826           56.394871
         H            49.400173           31.572484           55.817310
         C            49.062608           30.090915           57.362710
         H            49.446029           29.082677           57.529091
         H            49.045274           30.586465           58.327565
         C            47.614558           30.012984           56.856873
         H            47.575058           29.395442           55.959254
         H            47.001251           29.541237           57.622212
         C            47.036747           31.396128           56.560799
         O            47.398237           32.365870           57.267262
         O            46.267478           31.539311           55.583803
         C            51.043223           31.723770           57.118899
         O            52.237416           31.629744           56.830505
         N            50.608224           32.641177           57.993457
         H            49.613188           32.665034           58.194818
         C            51.444614           33.732320           58.513022
         H            51.816939           34.262479           57.642009
         C            50.615520           34.720562           59.359361
         H            50.026847           34.177270           60.098118
         H            51.292603           35.387662           59.897460
         C            49.716138           35.588405           58.501327
         N            48.575607           36.284862           58.916576
         H            48.147193           36.304905           59.814418
         C            48.021261           36.934609           57.827449
         H            47.127205           37.573424           57.791924
         N            48.813933           36.682709           56.747953
         C            49.859940           35.851806           57.147703
         H            50.630226           35.535351           56.440967
         C            52.713591           33.320846           59.266893
         O            52.714874           32.414161           60.100449
         N            53.772203           34.087682           59.019107
         H            53.619940           34.888161           58.414594
         C            55.014412           34.117486           59.787793
         H            55.084065           33.239484           60.431968
         C            56.198048           34.099958           58.810623
         H            56.076400           33.258974           58.128148
         H            56.210714           35.022116           58.228294
         O            57.429294           33.958156           59.488960
         H            58.066075           33.536759           58.867405
         C            55.047644           35.380191           60.664895
         O            54.284554           36.325063           60.440787
         N            55.942601           35.414112           61.650270
         H            56.561846           34.614892           61.757501
         C            56.198226           36.566082           62.518217
         H            55.568730           37.407753           62.220452
         C            55.850784           36.184387           63.972716
         H            56.327053           35.234614           64.222400
         H            56.232219           36.946310           64.652569
         C            54.334000           36.079908           64.197137
         H            53.892791           37.066527           64.058099
         H            53.905821           35.402123           63.458157
         C            53.957494           35.570319           65.589639
         O            54.697835           35.661561           66.568942
         N            52.777787           35.011504           65.755537
         H            52.625304           34.540774           66.640208
         H            52.131867           34.887284           64.979382
         C            57.648685           37.058519           62.368780
         O            58.104859           37.871703           63.171341
         N            60.589782           37.928741           56.131722
         H            60.865923           37.748434           57.092513
         C            60.085698           36.824581           55.311075
         H            60.767930           36.702929           54.467403
         C            60.132950           35.544328           56.144160
         H            61.095537           35.463962           56.650634
         H            59.326035           35.540919           56.875932
         H            60.022320           34.685446           55.489709
         C            58.675634           37.098968           54.740918
         O            57.856518           37.782776           55.356154
         N            58.383427           36.560463           53.554056
         H            59.036425           35.859322           53.215293
         C            57.188533           36.811788           52.736397
         H            57.220375           37.854608           52.417235
         C            57.256703           35.905541           51.489028
         H            58.189571           36.112814           50.961462
         H            57.283717           34.867773           51.822921
         C            56.082836           36.035492           50.496775
         H            55.154413           35.747393           50.991785
         C            55.928682           37.463397           49.960546
         H            55.586594           38.117689           50.759885
         H            56.881050           37.828347           49.578642
         H            55.189572           37.486041           49.161732
         C            56.310787           35.070095           49.327413
         H            56.370644           34.048835           49.704077
         H            55.482083           35.140178           48.622666
         H            57.239260           35.309679           48.811686
         C            55.866430           36.638969           53.492910
         O            54.940933           37.421710           53.279242
         N            55.733229           35.610176           54.335887
         H            56.523130           34.985903           54.468897
         C            54.470994           35.338067           55.036534
         H            53.656838           35.581258           54.355656
         C            54.327190           33.842081           55.353618
         H            55.121246           33.526666           56.028546
         H            53.377229           33.686064           55.860198
         C            54.347635           32.961618           54.092559
         H            55.363669           32.960468           53.694218
         H            54.124188           31.936763           54.391877
         S            53.219012           33.421883           52.740151
         C            51.613597           33.269986           53.566836
         H            51.504451           32.268502           53.981815
         H            51.535833           34.001319           54.368374
         H            50.815020           33.449525           52.844116
         C            54.224739           36.226298           56.268393
         O            53.146771           36.125959           56.855425
         N            55.142615           37.124589           56.643028
         H            56.010899           37.174755           56.118748
         C            54.837670           38.274430           57.501996
         H            54.122608           37.974936           58.269101
         C            56.120476           38.709593           58.220999
         H            56.510513           37.887994           58.823873
         H            56.884628           39.018876           57.507226
         H            55.901477           39.548958           58.881337
         C            54.245416           39.406382           56.622902
         O            54.929880           39.856338           55.698514
         N            52.984616           39.843903           56.826324
         C            52.129006           39.486885           57.950840
         H            52.585741           39.787071           58.894584
         H            51.938243           38.412592           57.946266
         C            50.815233           40.236913           57.741747
         H            50.879410           41.232826           58.183780
         H            49.965132           39.686214           58.146094
         C            50.755693           40.344381           56.220601
         H            50.060365           41.115757           55.891786
         H            50.447458           39.384279           55.809525
         C            52.221587           40.624480           55.842052
         H            52.406616           40.245974           54.836198
         C            52.558220           42.131841           55.850369
         O            51.670228           42.965458           55.690087
         N            53.834321           42.506923           55.991065
         H            54.544216           41.781647           56.013774
         C            54.276001           43.903106           56.167014
         H            53.403680           44.554577           56.239298
         C            55.054913           44.081664           57.493648
         H            55.962496           43.479919           57.452801
         C            55.460905           45.560713           57.654478
         H            54.573417           46.189007           57.740234
         H            56.077799           45.687856           58.543760
         H            56.056429           45.895164           56.805448
         C            54.199120           43.599293           58.692336
         H            53.247160           44.129212           58.690377
         H            53.990932           42.535210           58.577005
         C            54.852237           43.775459           60.067622
         H            54.914023           44.829783           60.327778
         H            54.247540           43.272485           60.822030
         H            55.853071           43.347530           60.061519
         C            55.071129           44.353654           54.937882
         O            56.220461           43.965071           54.735646
         N            63.466120           41.582564           44.625663
         H            63.825869           41.230252           43.747771
         C            62.758361           40.637115           45.482602
         H            63.027883           40.843132           46.520958
         C            61.247179           40.861735           45.321568
         H            60.997959           41.849559           45.709232
         H            60.997163           40.851200           44.259502
         C            60.393747           39.825767           46.029678
         C            60.173360           39.916349           47.417389
         H            60.579734           40.739841           47.988530
         C            59.425598           38.924588           48.075517
         H            59.256848           38.996782           49.141398
         C            58.901700           37.839645           47.351971
         H            58.332259           37.077112           47.860987
         C            59.115474           37.748176           45.966814
         H            58.704214           36.915216           45.415257
         C            59.860383           38.740124           45.306060
         H            60.029900           38.656727           44.242415
         C            63.138754           39.179679           45.169192
         O            63.237992           38.788225           43.999322
        Zn            48.529274           36.971252           54.795812
         C            45.705073           38.854015           53.707461
         H            45.871940           38.396687           52.708785
         H            44.719745           38.533012           54.074876
         S            47.102196           38.948558           54.917305
         C            46.112733           40.258455           53.859590
         H            45.569648           40.880120           54.602516
         C            46.769074           40.993657           52.763769
         H            47.358187           40.258449           52.079623
         H            45.953789           41.275641           52.056799
         S            47.580206           42.525491           53.323200
         O            47.928328           42.430454           54.766583
         O            46.687626           43.619234           52.945018
         C            49.009447           42.601635           52.472696
         C            49.475785           43.844317           51.993956
         C            50.696978           43.939476           51.303539
         H            51.038351           44.893971           50.932649
         H            48.887850           44.735739           52.172544
         C            49.809687           41.456227           52.271359
         H            49.489646           40.494119           52.647729
         C            51.032257           41.553197           51.586375
         H            51.643892           40.680061           51.445854
         C            51.475550           42.792787           51.101224
         O            52.678367           42.899597           50.445997
         C            53.789577           42.218780           50.884127
         C            54.165827           42.254135           52.237163
         H            53.563894           42.794470           52.952678
         C            55.332379           41.592752           52.655495
         H            55.633439           41.636168           53.691933
         C            56.124841           40.898591           51.726199
         H            57.033391           40.413235           52.058799
         C            55.734809           40.845815           50.376148
         H            56.346030           40.316756           49.659318
         C            54.557006           41.493546           49.960242
         H            54.245891           41.458484           48.928209
         O            45.910233           36.315331           55.164528
         H            45.357472           35.873895           54.501204
         H            46.014476           35.626674           55.850341
         O            57.505532           40.460959           55.062755
         H            56.563212           40.307611           55.243471
         H            57.881825           39.579216           55.215011
         O            45.207924           36.880453           63.074832
         H            44.618807           36.113684           62.916690
         H            45.527038           36.688245           63.979861
         O            45.923940           34.499116           57.104020
         H            46.524061           33.728804           57.233907
         H            45.076837           34.057065           56.927614
         O            44.125726           34.835864           53.748527
         H            44.100327           34.595835           52.798544
         H            43.458999           35.555119           53.801518
         O            47.829469           40.870169           60.790413
         H            48.186415           40.149095           61.319054
         H            48.612501           41.446599           60.666770
         O            50.221194           34.687958           64.392114
         H            49.947294           33.943767           63.828742
         H            49.495727           34.733636           65.045866
         O            42.522942           36.936102           54.297848
         H            42.742233           37.002281           55.241610
         H            41.777913           37.568105           54.211046
         O            41.883453           35.139746           58.269052
         H            42.436218           35.637978           57.636621
         H            41.403511           34.502367           57.704838
         O            44.075112           32.972372           55.723939
         H            44.907024           32.458569           55.603579
         H            44.081012           33.583760           54.957829
         O            45.985679           34.275983           60.480842
         H            45.092868           33.970081           60.214278
         H            45.946829           35.232284           60.277502
         O            47.932227           32.580595           59.752246
         H            47.214684           33.166400           60.068879
         H            47.681016           32.469396           58.802143
         O            46.764247           28.747325           52.965051
         H            47.559696           29.165578           53.346685
         H            46.858450           28.950124           52.015611
         O            52.242297           38.066682           60.877557
         H            51.848561           37.586180           61.635402
         H            53.026652           37.523887           60.677729
         O            44.781372           29.665947           54.644428
         H            45.412492           29.287065           54.005148
         H            45.307152           30.406955           55.031054
         O            42.165516           31.372199           56.667879
         H            42.851059           31.977150           56.306020
         H            42.588407           31.050150           57.484311
         O            52.212781           40.730423           61.607510
         H            52.106942           39.801380           61.317113
         H            53.184301           40.846848           61.504244
         O            49.143837           38.062842           65.783785
         H            48.651731           37.805758           64.975008
         H            49.977464           38.415513           65.413690
         O            42.233587           30.261312           54.025767
         H            41.894730           30.613025           54.863666
         H            43.158320           30.043276           54.257657
         O            49.455214           32.559180           62.798412
         H            48.769159           32.128896           63.352187
         H            49.520253           31.923000           62.059242
         O            46.186937           36.982823           60.535778
         H            45.932145           37.871368           60.204027
         H            45.831211           37.000195           61.444860
         O            52.283394           32.633356           62.742613
         H            51.325133           32.784985           62.749486
         H            52.469125           32.503481           61.790127
         O            47.525745           34.576458           62.669997
         H            48.248200           33.952471           62.490618
         H            46.958972           34.487453           61.874845
         O            54.231060           29.809490           56.387520
         H            55.070999           30.243316           56.141799
         H            53.643847           30.558574           56.606760
         O            43.593939           36.879149           56.844133
         H            44.428860           36.758648           56.362574
         H            43.805059           37.572181           57.479530
         O            56.702639           30.876306           55.869901
         H            56.897881           31.810230           55.652157
         H            57.559812           30.454731           55.684203
         O            45.503456           39.492687           59.922994
         H            44.719632           39.927325           60.307697
         H            46.217190           40.131994           60.089356
         O            45.823558           33.251149           64.374283
         H            46.391691           33.860807           63.860718
         H            46.348878           32.423189           64.320214
         O            48.030172           37.228513           63.452072
         H            47.143500           37.532648           63.221378
         H            47.994349           36.286657           63.209414
         O            44.153689           27.666970           56.534438
         H            44.141463           28.529878           56.086373
         H            44.737419           27.154746           55.943343
         O            52.462214           27.797203           56.430175
         H            53.018101           27.094426           56.028519
         H            53.107225           28.527367           56.524009
         O            57.598966           33.100649           62.616626
         H            57.909816           32.410908           62.001131
         H            56.671799           32.836054           62.793224
         O            51.200360           29.326457           62.656066
         H            51.964219           29.029576           62.119360
         H            50.589048           29.670831           61.982981
         O            56.901811           30.813791           58.683606
         H            56.536519           30.651054           57.799169
         H            57.669764           31.379062           58.470091
         O            42.951621           38.477550           63.218816
         H            42.511878           37.742980           63.701517
         H            43.872228           38.162346           63.193989
         O            49.287856           30.604180           60.903448
         H            48.694973           29.829525           60.782027
         H            48.774836           31.313850           60.450170
         O            51.340571           36.804050           63.058453
         H            51.410497           37.487123           63.752047
         H            50.813794           36.107538           63.488770
         O            43.441522           33.513004           59.853510
         H            42.899953           34.136175           59.328091
         H            42.875320           33.340370           60.632568
         O            45.820144           26.520023           54.670132
         H            46.191972           27.180940           54.062086
         H            46.619922           26.076924           55.022121
         O            47.709283           28.462165           60.487456
         H            47.038514           28.146463           59.839043
         H            48.411555           27.780879           60.402337
         O            51.662348           29.956051           59.651556
         H            52.129148           30.811752           59.621874
         H            50.767125           30.210637           59.926579
         O            51.534855           30.849034           64.855436
         H            51.436390           30.240738           64.092556
         H            51.947693           31.618468           64.428383
         O            55.011022           32.517495           63.037062
         H            55.011056           31.785408           63.685431
         H            54.057268           32.678719           62.923014
         O            58.419723           30.972142           61.016481
         H            59.135811           31.008291           60.353218
         H            57.644846           30.860552           60.440469
         O            54.800311           30.593280           64.913181
         H            54.225967           29.806167           64.995420
         H            54.640097           31.073352           65.751725
         O            53.288762           28.415320           61.072720
         H            52.738190           28.871407           60.399987
         H            54.188820           28.509794           60.694176
         O            55.681598           28.611831           59.866508
         H            55.814020           28.239906           58.967329
         H            56.046468           29.504664           59.748433
