LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Fri Sep 18 11:42:18 +0430 2020 1000 atoms 1000 bonds 0 angles 0 dihedrals 0 impropers 3 atom types 1 bond types 0 angle types 0 dihedral types 0 improper types -0.500000 0.500000 xlo xhi -0.500000 0.500000 ylo yhi -0.500000 0.500000 zlo zhi # Pair Coeffs # # 1 C # 2 H # 3 O # Bond Coeffs # # 1 Masses 1 12.010700 # C 2 1.007940 # H 3 15.999400 # O Atoms # full 1 1 3 0.000000 16.698000 18.822001 24.826000 # O MOL 2 1 1 0.000000 16.129999 20.100000 24.452999 # C MOL 3 1 1 0.000000 16.969999 20.497000 23.209999 # C MOL 4 1 3 0.000000 17.882000 19.382000 23.073000 # O MOL 5 1 1 0.000000 17.681000 18.471001 24.011999 # C MOL 6 1 3 0.000000 18.306000 17.462000 24.112000 # O MOL 7 1 2 0.000000 15.058000 19.980000 24.232000 # H MOL 8 1 2 0.000000 16.229000 20.809999 25.288000 # H MOL 9 1 2 0.000000 17.539000 21.429001 23.349001 # H MOL 10 1 2 0.000000 16.368000 20.599001 22.294001 # H MOL 11 2 3 0.000000 30.978001 20.782000 25.284000 # O MOL 12 2 1 0.000000 30.083000 19.665001 25.072001 # C MOL 13 2 1 0.000000 31.033001 18.441999 25.179001 # C MOL 14 2 3 0.000000 32.317001 19.058001 25.434999 # O MOL 15 2 1 0.000000 32.223000 20.377001 25.483000 # C MOL 16 2 3 0.000000 33.141998 21.108000 25.680000 # O MOL 17 2 2 0.000000 29.294001 19.670000 25.839001 # H MOL 18 2 2 0.000000 29.601999 19.754999 24.086000 # H MOL 19 2 2 0.000000 31.083000 17.848000 24.254000 # H MOL 20 2 2 0.000000 30.775000 17.763000 26.006001 # H MOL 21 3 3 0.000000 26.228001 36.064999 29.268000 # O MOL 22 3 1 0.000000 26.865000 36.768002 28.176001 # C MOL 23 3 1 0.000000 27.955999 35.764999 27.714001 # C MOL 24 3 3 0.000000 27.766001 34.651001 28.617001 # O MOL 25 3 1 0.000000 26.778999 34.877998 29.469000 # C MOL 26 3 3 0.000000 26.430000 34.111000 30.311001 # O MOL 27 3 2 0.000000 26.122999 36.992001 27.395000 # H MOL 28 3 2 0.000000 27.278000 37.722000 28.538000 # H MOL 29 3 2 0.000000 28.979000 36.158001 27.816999 # H MOL 30 3 2 0.000000 27.823999 35.429001 26.674999 # H MOL 31 4 3 0.000000 7.069000 16.561001 33.430000 # O MOL 32 4 1 0.000000 7.127000 16.798000 32.004002 # C MOL 33 4 1 0.000000 8.312000 15.901000 31.556999 # C MOL 34 4 3 0.000000 8.740000 15.296000 32.799999 # O MOL 35 4 1 0.000000 8.002000 15.706000 33.819000 # C MOL 36 4 3 0.000000 8.158000 15.352000 34.945999 # O MOL 37 4 2 0.000000 6.170000 16.514999 31.541000 # H MOL 38 4 2 0.000000 7.297000 17.868000 31.811001 # H MOL 39 4 2 0.000000 9.144000 16.468000 31.113001 # H MOL 40 4 2 0.000000 8.017000 15.116000 30.844000 # H MOL 41 5 3 0.000000 12.842000 34.769001 8.038000 # O MOL 42 5 1 0.000000 14.134000 35.389000 8.239000 # C MOL 43 5 1 0.000000 13.900000 36.837002 7.731000 # C MOL 44 5 3 0.000000 12.512000 36.811001 7.323000 # O MOL 45 5 1 0.000000 11.970000 35.618999 7.520000 # C MOL 46 5 3 0.000000 10.839000 35.346001 7.263000 # O MOL 47 5 2 0.000000 14.409000 35.341000 9.303000 # H MOL 48 5 2 0.000000 14.900000 34.846001 7.664000 # H MOL 49 5 2 0.000000 14.535000 37.105000 6.874000 # H MOL 50 5 2 0.000000 14.044000 37.598999 8.512000 # H MOL 51 6 3 0.000000 18.534000 36.245998 10.614000 # O MOL 52 6 1 0.000000 17.711000 36.387001 11.795000 # C MOL 53 6 1 0.000000 18.694000 37.002998 12.826000 # C MOL 54 6 3 0.000000 19.921000 37.115002 12.067000 # O MOL 55 6 1 0.000000 19.768999 36.674000 10.829000 # C MOL 56 6 3 0.000000 20.634001 36.660999 10.010000 # O MOL 57 6 2 0.000000 16.851000 37.036999 11.574000 # H MOL 58 6 2 0.000000 17.325001 35.402000 12.099000 # H MOL 59 6 2 0.000000 18.858000 36.362999 13.706000 # H MOL 60 6 2 0.000000 18.384001 37.997002 13.181000 # H MOL 61 7 3 0.000000 3.204000 20.702999 28.559999 # O MOL 62 7 1 0.000000 4.323000 20.926001 29.451000 # C MOL 63 7 1 0.000000 4.066000 22.368000 29.966000 # C MOL 64 7 3 0.000000 2.842000 22.735001 29.287001 # O MOL 65 7 1 0.000000 2.405000 21.757000 28.510000 # C MOL 66 7 3 0.000000 1.418000 21.818001 27.847000 # O MOL 67 7 2 0.000000 4.317000 20.172001 30.252001 # H MOL 68 7 2 0.000000 5.267000 20.826000 28.893999 # H MOL 69 7 2 0.000000 4.867000 23.073999 29.698999 # H MOL 70 7 2 0.000000 3.917000 22.419001 31.055000 # H MOL 71 8 3 0.000000 33.562000 1.819000 18.549999 # O MOL 72 8 1 0.000000 33.091000 3.186000 18.485001 # C MOL 73 8 1 0.000000 33.162998 3.644000 19.966000 # C MOL 74 8 3 0.000000 33.662998 2.464000 20.639000 # O MOL 75 8 1 0.000000 33.868000 1.470000 19.790001 # C MOL 76 8 3 0.000000 34.277000 0.396000 20.101999 # O MOL 77 8 2 0.000000 33.742001 3.772000 17.818001 # H MOL 78 8 2 0.000000 32.070999 3.209000 18.072001 # H MOL 79 8 2 0.000000 32.183998 3.923000 20.382999 # H MOL 80 8 2 0.000000 33.854000 4.485000 20.127001 # H MOL 81 9 3 0.000000 5.700000 33.570000 29.471001 # O MOL 82 9 1 0.000000 6.485000 34.493000 28.680000 # C MOL 83 9 1 0.000000 5.586000 34.730000 27.438000 # C MOL 84 9 3 0.000000 4.431000 33.904999 27.719999 # O MOL 85 9 1 0.000000 4.553000 33.277000 28.878000 # C MOL 86 9 3 0.000000 3.735000 32.539001 29.330999 # O MOL 87 9 2 0.000000 6.677000 35.409000 29.257999 # H MOL 88 9 2 0.000000 7.456000 34.036999 28.431999 # H MOL 89 9 2 0.000000 6.052000 34.408001 26.495001 # H MOL 90 9 2 0.000000 5.274000 35.778999 27.322001 # H MOL 91 10 3 0.000000 27.896000 2.218000 15.736000 # O MOL 92 10 1 0.000000 27.805000 3.599000 16.157000 # C MOL 93 10 1 0.000000 28.275999 3.539000 17.634001 # C MOL 94 10 3 0.000000 28.561001 2.132000 17.820000 # O MOL 95 10 1 0.000000 28.327999 1.440000 16.716000 # C MOL 96 10 3 0.000000 28.486000 0.263000 16.617001 # O MOL 97 10 2 0.000000 28.448999 4.225000 15.521000 # H MOL 98 10 2 0.000000 26.768000 3.954000 16.046000 # H MOL 99 10 2 0.000000 27.504000 3.860000 18.350000 # H MOL 100 10 2 0.000000 29.184000 4.131000 17.823999 # H MOL 101 11 3 0.000000 12.214000 22.851999 21.497000 # O MOL 102 11 1 0.000000 12.220000 22.542000 22.910999 # C MOL 103 11 1 0.000000 10.710000 22.552999 23.268999 # C MOL 104 11 3 0.000000 10.085000 22.867001 22.002001 # O MOL 105 11 1 0.000000 10.983000 23.024000 21.042999 # C MOL 106 11 3 0.000000 10.717000 23.288000 19.912001 # O MOL 107 11 2 0.000000 12.698000 21.565001 23.076000 # H MOL 108 11 2 0.000000 12.801000 23.302000 23.455999 # H MOL 109 11 2 0.000000 10.445000 23.318001 24.014000 # H MOL 110 11 2 0.000000 10.343000 21.582001 23.634001 # H MOL 111 12 3 0.000000 30.976000 3.585000 28.417000 # O MOL 112 12 1 0.000000 32.035000 4.015000 27.528999 # C MOL 113 12 1 0.000000 31.745001 3.209000 26.235001 # C MOL 114 12 3 0.000000 30.566000 2.449000 26.591999 # O MOL 115 12 1 0.000000 30.181000 2.703000 27.832001 # C MOL 116 12 3 0.000000 29.237000 2.201000 28.357000 # O MOL 117 12 2 0.000000 31.980000 5.104000 27.384001 # H MOL 118 12 2 0.000000 33.014000 3.780000 27.976000 # H MOL 119 12 2 0.000000 32.560001 2.524000 25.957001 # H MOL 120 12 2 0.000000 31.525999 3.848000 25.365999 # H MOL 121 13 3 0.000000 23.507000 20.117001 2.464000 # O MOL 122 13 1 0.000000 22.806000 19.922001 3.715000 # C MOL 123 13 1 0.000000 23.209000 18.476000 4.111000 # C MOL 124 13 3 0.000000 24.076000 18.079000 3.023000 # O MOL 125 13 1 0.000000 24.205000 19.044001 2.127000 # C MOL 126 13 3 0.000000 24.865999 18.959000 1.140000 # O MOL 127 13 2 0.000000 23.129999 20.677999 4.445000 # H MOL 128 13 2 0.000000 21.723000 20.042000 3.557000 # H MOL 129 13 2 0.000000 22.353001 17.788000 4.175000 # H MOL 130 13 2 0.000000 23.759001 18.424999 5.063000 # H MOL 131 14 3 0.000000 0.808000 36.009998 36.155998 # O MOL 132 14 1 0.000000 1.034000 37.168999 35.319000 # C MOL 133 14 1 0.000000 1.763000 38.146999 36.278999 # C MOL 134 14 3 0.000000 1.837000 37.389000 37.508999 # O MOL 135 14 1 0.000000 1.283000 36.194000 37.379002 # C MOL 136 14 3 0.000000 1.218000 35.386002 38.250999 # O MOL 137 14 2 0.000000 1.640000 36.883999 34.445999 # H MOL 138 14 2 0.000000 0.071000 37.556999 34.953999 # H MOL 139 14 2 0.000000 1.209000 39.082001 36.450001 # H MOL 140 14 2 0.000000 2.777000 38.409000 35.942001 # H MOL 141 15 3 0.000000 21.063000 31.549000 2.950000 # O MOL 142 15 1 0.000000 22.499001 31.496000 3.119000 # C MOL 143 15 1 0.000000 22.958000 32.875999 2.576000 # C MOL 144 15 3 0.000000 21.709999 33.494999 2.185000 # O MOL 145 15 1 0.000000 20.677999 32.699001 2.419000 # C MOL 146 15 3 0.000000 19.546000 32.981998 2.182000 # O MOL 147 15 2 0.000000 22.743000 31.344000 4.181000 # H MOL 148 15 2 0.000000 22.909000 30.646999 2.550000 # H MOL 149 15 2 0.000000 23.625999 32.799999 1.705000 # H MOL 150 15 2 0.000000 23.458000 33.495998 3.335000 # H MOL 151 16 3 0.000000 15.222000 20.316000 39.620998 # O MOL 152 16 1 0.000000 14.066000 19.584999 39.146999 # C MOL 153 16 1 0.000000 14.411000 19.329000 37.655998 # C MOL 154 16 3 0.000000 15.709000 19.954000 37.518002 # O MOL 155 16 1 0.000000 16.113001 20.493000 38.657001 # C MOL 156 16 3 0.000000 17.146999 21.065001 38.799000 # O MOL 157 16 2 0.000000 13.946000 18.660000 39.730999 # H MOL 158 16 2 0.000000 13.159000 20.194000 39.284000 # H MOL 159 16 2 0.000000 13.698000 19.792999 36.959000 # H MOL 160 16 2 0.000000 14.485000 18.260000 37.405998 # H MOL 161 17 3 0.000000 36.122002 16.900000 35.195999 # O MOL 162 17 1 0.000000 36.214001 17.743000 34.022999 # C MOL 163 17 1 0.000000 36.243999 19.171000 34.631001 # C MOL 164 17 3 0.000000 36.165001 18.913000 36.053001 # O MOL 165 17 1 0.000000 36.098000 17.617001 36.308998 # C MOL 166 17 3 0.000000 36.025002 17.152000 37.403000 # O MOL 167 17 2 0.000000 37.123001 17.493999 33.456001 # H MOL 168 17 2 0.000000 35.345001 17.568001 33.369999 # H MOL 169 17 2 0.000000 35.393002 19.795000 34.318001 # H MOL 170 17 2 0.000000 37.169998 19.719999 34.403999 # H MOL 171 18 3 0.000000 23.665001 28.690001 25.462999 # O MOL 172 18 1 0.000000 24.680000 28.156000 26.344999 # C MOL 173 18 1 0.000000 25.421000 27.138000 25.437000 # C MOL 174 18 3 0.000000 24.711000 27.256001 24.181999 # O MOL 175 18 1 0.000000 23.733000 28.145000 24.257999 # C MOL 176 18 3 0.000000 23.004999 28.419001 23.357000 # O MOL 177 18 2 0.000000 25.327999 28.969999 26.702999 # H MOL 178 18 2 0.000000 24.202999 27.688000 27.219999 # H MOL 179 18 2 0.000000 25.360001 26.103001 25.804001 # H MOL 180 18 2 0.000000 26.483000 27.384001 25.287001 # H MOL 181 19 3 0.000000 20.421000 6.391000 11.153000 # O MOL 182 19 1 0.000000 20.541000 7.383000 12.199000 # C MOL 183 19 1 0.000000 21.172001 6.574000 13.365000 # C MOL 184 19 3 0.000000 21.311001 5.251000 12.796000 # O MOL 185 19 1 0.000000 20.870001 5.210000 11.548000 # C MOL 186 19 3 0.000000 20.877001 4.233000 10.867000 # O MOL 187 19 2 0.000000 21.174999 8.213000 11.854000 # H MOL 188 19 2 0.000000 19.548000 7.790000 12.442000 # H MOL 189 19 2 0.000000 20.533001 6.530000 14.259000 # H MOL 190 19 2 0.000000 22.159000 6.953000 13.671000 # H MOL 191 20 3 0.000000 32.250999 4.821000 8.106000 # O MOL 192 20 1 0.000000 32.984001 4.334000 6.957000 # C MOL 193 20 1 0.000000 34.313000 5.131000 7.036000 # C MOL 194 20 3 0.000000 34.125999 5.945000 8.218000 # O MOL 195 20 1 0.000000 32.945999 5.726000 8.777000 # C MOL 196 20 3 0.000000 32.557999 6.275000 9.760000 # O MOL 197 20 2 0.000000 33.124001 3.246000 7.039000 # H MOL 198 20 2 0.000000 32.410999 4.535000 6.038000 # H MOL 199 20 2 0.000000 34.485001 5.778000 6.163000 # H MOL 200 20 2 0.000000 35.196999 4.489000 7.164000 # H MOL 201 21 3 0.000000 37.638000 8.406000 16.959999 # O MOL 202 21 1 0.000000 36.634998 7.853000 17.844000 # C MOL 203 21 1 0.000000 36.005001 9.120000 18.482000 # C MOL 204 21 3 0.000000 36.750000 10.193000 17.858999 # O MOL 205 21 1 0.000000 37.654999 9.729000 17.011999 # C MOL 206 21 3 0.000000 38.393002 10.414000 16.377001 # O MOL 207 21 2 0.000000 35.915001 7.256000 17.264000 # H MOL 208 21 2 0.000000 37.112999 7.189000 18.580999 # H MOL 209 21 2 0.000000 36.130001 9.165000 19.573999 # H MOL 210 21 2 0.000000 34.933998 9.232000 18.257999 # H MOL 211 22 3 0.000000 36.451000 16.913000 18.340000 # O MOL 212 22 1 0.000000 37.497002 16.146000 17.698999 # C MOL 213 22 1 0.000000 38.742001 16.472000 18.566000 # C MOL 214 22 3 0.000000 38.206001 17.372999 19.563999 # O MOL 215 22 1 0.000000 36.911999 17.583000 19.385000 # C MOL 216 22 3 0.000000 36.244999 18.287001 20.076000 # O MOL 217 22 2 0.000000 37.230999 15.078000 17.704000 # H MOL 218 22 2 0.000000 37.603001 16.465000 16.650000 # H MOL 219 22 2 0.000000 39.543999 16.973000 18.004000 # H MOL 220 22 2 0.000000 39.172001 15.586000 19.056999 # H MOL 221 23 3 0.000000 5.447000 3.414000 21.459000 # O MOL 222 23 1 0.000000 5.716000 4.792000 21.105000 # C MOL 223 23 1 0.000000 7.124000 5.031000 21.712999 # C MOL 224 23 3 0.000000 7.433000 3.752000 22.315001 # O MOL 225 23 1 0.000000 6.451000 2.882000 22.139000 # C MOL 226 23 3 0.000000 6.467000 1.762000 22.542000 # O MOL 227 23 2 0.000000 5.690000 4.907000 20.011000 # H MOL 228 23 2 0.000000 4.941000 5.444000 21.535999 # H MOL 229 23 2 0.000000 7.138000 5.818000 22.482000 # H MOL 230 23 2 0.000000 7.885000 5.280000 20.958000 # H MOL 231 24 3 0.000000 27.688999 12.704000 32.729000 # O MOL 232 24 1 0.000000 28.181999 14.065000 32.752998 # C MOL 233 24 1 0.000000 26.879000 14.902000 32.660000 # C MOL 234 24 3 0.000000 25.851000 13.886000 32.597000 # O MOL 235 24 1 0.000000 26.368000 12.668000 32.639999 # C MOL 236 24 3 0.000000 25.726999 11.665000 32.603001 # O MOL 237 24 2 0.000000 28.745001 14.240000 33.681999 # H MOL 238 24 2 0.000000 28.865000 14.228000 31.905001 # H MOL 239 24 2 0.000000 26.832001 15.535000 31.760000 # H MOL 240 24 2 0.000000 26.712999 15.546000 33.536999 # H MOL 241 25 3 0.000000 37.789001 7.804000 21.153000 # O MOL 242 25 1 0.000000 36.627998 7.877000 22.013000 # C MOL 243 25 1 0.000000 36.615002 9.368000 22.444000 # C MOL 244 25 3 0.000000 37.770000 9.907000 21.759001 # O MOL 245 25 1 0.000000 38.390999 8.979000 21.048000 # C MOL 246 25 3 0.000000 39.368000 9.175000 20.396000 # O MOL 247 25 2 0.000000 35.730000 7.579000 21.452999 # H MOL 248 25 2 0.000000 36.748001 7.182000 22.858999 # H MOL 249 25 2 0.000000 36.727001 9.508000 23.530001 # H MOL 250 25 2 0.000000 35.709000 9.904000 22.122999 # H MOL 251 26 3 0.000000 10.785000 13.167000 4.392000 # O MOL 252 26 1 0.000000 11.875000 14.097000 4.595000 # C MOL 253 26 1 0.000000 11.163000 15.475000 4.536000 # C MOL 254 26 3 0.000000 9.781000 15.110000 4.310000 # O MOL 255 26 1 0.000000 9.631000 13.797000 4.238000 # C MOL 256 26 3 0.000000 8.589000 13.251000 4.056000 # O MOL 257 26 2 0.000000 12.358000 13.899000 5.563000 # H MOL 258 26 2 0.000000 12.629000 13.965000 3.804000 # H MOL 259 26 2 0.000000 11.519000 16.114000 3.714000 # H MOL 260 26 2 0.000000 11.248000 16.047001 5.472000 # H MOL 261 27 3 0.000000 6.643000 11.231000 39.474998 # O MOL 262 27 1 0.000000 7.944000 11.766000 39.134998 # C MOL 263 27 1 0.000000 7.700000 13.299000 39.160000 # C MOL 264 27 3 0.000000 6.300000 13.393000 39.511002 # O MOL 265 27 1 0.000000 5.758000 12.196000 39.674999 # C MOL 266 27 3 0.000000 4.619000 12.010000 39.966000 # O MOL 267 27 2 0.000000 8.688000 11.432000 39.873001 # H MOL 268 27 2 0.000000 8.253000 11.392000 38.146000 # H MOL 269 27 2 0.000000 7.874000 13.783000 38.187000 # H MOL 270 27 2 0.000000 8.308000 13.822000 39.912998 # H MOL 271 28 3 0.000000 26.982000 33.908001 16.900999 # O MOL 272 28 1 0.000000 27.188999 32.958000 15.829000 # C MOL 273 28 1 0.000000 25.749001 32.459000 15.532000 # C MOL 274 28 3 0.000000 24.952000 33.205002 16.483000 # O MOL 275 28 1 0.000000 25.702000 34.002998 17.225000 # C MOL 276 28 3 0.000000 25.278999 34.717999 18.079000 # O MOL 277 28 2 0.000000 27.659000 33.462002 14.971000 # H MOL 278 28 2 0.000000 27.865000 32.157001 16.166000 # H MOL 279 28 2 0.000000 25.620001 31.379999 15.703000 # H MOL 280 28 2 0.000000 25.414000 32.683998 14.509000 # H MOL 281 29 3 0.000000 26.149000 9.588000 18.215000 # O MOL 282 29 1 0.000000 25.635000 10.909000 18.504999 # C MOL 283 29 1 0.000000 26.926001 11.764000 18.600000 # C MOL 284 29 3 0.000000 27.969999 10.794000 18.349001 # O MOL 285 29 1 0.000000 27.469999 9.587000 18.139000 # C MOL 286 29 3 0.000000 28.127001 8.620000 17.910999 # O MOL 287 29 2 0.000000 24.959000 11.230000 17.698999 # H MOL 288 29 2 0.000000 25.059000 10.886000 19.444000 # H MOL 289 29 2 0.000000 27.073000 12.221000 19.590000 # H MOL 290 29 2 0.000000 26.972000 12.565000 17.846001 # H MOL 291 30 3 0.000000 15.735000 23.409000 7.009000 # O MOL 292 30 1 0.000000 16.398001 22.256001 6.440000 # C MOL 293 30 1 0.000000 16.938000 22.802000 5.092000 # C MOL 294 30 3 0.000000 16.497999 24.181000 5.108000 # O MOL 295 30 1 0.000000 15.825000 24.462999 6.212000 # C MOL 296 30 3 0.000000 15.360000 25.531000 6.459000 # O MOL 297 30 2 0.000000 17.191999 21.910999 7.118000 # H MOL 298 30 2 0.000000 15.674000 21.434999 6.317000 # H MOL 299 30 2 0.000000 16.518999 22.287001 4.214000 # H MOL 300 30 2 0.000000 18.035000 22.763000 5.017000 # H MOL 301 31 3 0.000000 31.257000 30.993000 1.617000 # O MOL 302 31 1 0.000000 30.309999 31.974001 1.133000 # C MOL 303 31 1 0.000000 30.573999 33.189999 2.061000 # C MOL 304 31 3 0.000000 31.629000 32.708000 2.925000 # O MOL 305 31 1 0.000000 31.972000 31.465000 2.627000 # C MOL 306 31 3 0.000000 32.816002 30.847000 3.196000 # O MOL 307 31 2 0.000000 30.504999 32.188000 0.072000 # H MOL 308 31 2 0.000000 29.287001 31.577000 1.219000 # H MOL 309 31 2 0.000000 29.698999 33.473999 2.665000 # H MOL 310 31 2 0.000000 30.916000 34.084000 1.518000 # H MOL 311 32 3 0.000000 12.691000 27.146999 6.084000 # O MOL 312 32 1 0.000000 13.315000 28.437000 6.281000 # C MOL 313 32 1 0.000000 12.283000 29.183001 7.169000 # C MOL 314 32 3 0.000000 11.237000 28.198000 7.337000 # O MOL 315 32 1 0.000000 11.523000 27.072001 6.703000 # C MOL 316 32 3 0.000000 10.818000 26.112000 6.691000 # O MOL 317 32 2 0.000000 14.293000 28.308001 6.767000 # H MOL 318 32 2 0.000000 13.480000 28.923000 5.306000 # H MOL 319 32 2 0.000000 11.872000 30.086000 6.692000 # H MOL 320 32 2 0.000000 12.685000 29.471001 8.152000 # H MOL 321 33 3 0.000000 7.120000 31.035000 20.938999 # O MOL 322 33 1 0.000000 7.702000 32.168999 21.625000 # C MOL 323 33 1 0.000000 9.223000 31.959000 21.400000 # C MOL 324 33 3 0.000000 9.265000 30.740000 20.622000 # O MOL 325 33 1 0.000000 8.051000 30.266001 20.395000 # C MOL 326 33 3 0.000000 7.823000 29.273001 19.778000 # O MOL 327 33 2 0.000000 7.323000 33.103001 21.186001 # H MOL 328 33 2 0.000000 7.413000 32.148998 22.687000 # H MOL 329 33 2 0.000000 9.786000 31.823999 22.336000 # H MOL 330 33 2 0.000000 9.695000 32.778000 20.834999 # H MOL 331 34 3 0.000000 29.978001 14.540000 23.134001 # O MOL 332 34 1 0.000000 29.344000 13.554000 23.982000 # C MOL 333 34 1 0.000000 28.174000 14.351000 24.618000 # C MOL 334 34 3 0.000000 28.327999 15.665000 24.031000 # O MOL 335 34 1 0.000000 29.361000 15.709000 23.204000 # C MOL 336 34 3 0.000000 29.694000 16.680000 22.600000 # O MOL 337 34 2 0.000000 29.007000 12.701000 23.372999 # H MOL 338 34 2 0.000000 30.066999 13.179000 24.723000 # H MOL 339 34 2 0.000000 28.242001 14.423000 25.714001 # H MOL 340 34 2 0.000000 27.184000 13.944000 24.365000 # H MOL 341 35 3 0.000000 21.004999 6.065000 17.441999 # O MOL 342 35 1 0.000000 22.299000 6.694000 17.591999 # C MOL 343 35 1 0.000000 23.271000 5.483000 17.579000 # C MOL 344 35 3 0.000000 22.374001 4.358000 17.423000 # O MOL 345 35 1 0.000000 21.112000 4.749000 17.351000 # C MOL 346 35 3 0.000000 20.187000 4.009000 17.223000 # O MOL 347 35 2 0.000000 22.469999 7.397000 16.763000 # H MOL 348 35 2 0.000000 22.329000 7.264000 18.534000 # H MOL 349 35 2 0.000000 23.844000 5.376000 18.511999 # H MOL 350 35 2 0.000000 23.985001 5.509000 16.742001 # H MOL 351 36 3 0.000000 39.467999 27.104000 29.613001 # O MOL 352 36 1 0.000000 39.174999 25.788000 30.136000 # C MOL 353 36 1 0.000000 39.148998 26.027000 31.669001 # C MOL 354 36 3 0.000000 39.430000 27.443001 31.775000 # O MOL 355 36 1 0.000000 39.601002 27.995001 30.584000 # C MOL 356 36 3 0.000000 39.842999 29.146999 30.407000 # O MOL 357 36 2 0.000000 38.214001 25.433001 29.735001 # H MOL 358 36 2 0.000000 39.958000 25.080000 29.820999 # H MOL 359 36 2 0.000000 39.915001 25.454000 32.212002 # H MOL 360 36 2 0.000000 38.172001 25.806999 32.125999 # H MOL 361 37 3 0.000000 4.785000 7.282000 19.191000 # O MOL 362 37 1 0.000000 3.551000 7.866000 19.673000 # C MOL 363 37 1 0.000000 3.815000 9.388000 19.528000 # C MOL 364 37 3 0.000000 5.156000 9.429000 18.986000 # O MOL 365 37 1 0.000000 5.650000 8.213000 18.819000 # C MOL 366 37 3 0.000000 6.736000 7.983000 18.388000 # O MOL 367 37 2 0.000000 2.708000 7.511000 19.061001 # H MOL 368 37 2 0.000000 3.373000 7.553000 20.712999 # H MOL 369 37 2 0.000000 3.783000 9.928000 20.486000 # H MOL 370 37 2 0.000000 3.119000 9.885000 18.834999 # H MOL 371 38 3 0.000000 23.908001 32.223000 31.474001 # O MOL 372 38 1 0.000000 22.573999 32.695000 31.773001 # C MOL 373 38 1 0.000000 21.719000 31.405001 31.648001 # C MOL 374 38 3 0.000000 22.704000 30.403999 31.298000 # O MOL 375 38 1 0.000000 23.917999 30.924000 31.215000 # C MOL 376 38 3 0.000000 24.896000 30.302999 30.941000 # O MOL 377 38 2 0.000000 22.551001 33.133999 32.780998 # H MOL 378 38 2 0.000000 22.285999 33.477001 31.054001 # H MOL 379 38 2 0.000000 20.952999 31.466000 30.860001 # H MOL 380 38 2 0.000000 21.219000 31.122999 32.587002 # H MOL 381 39 3 0.000000 4.860000 36.356998 39.558998 # O MOL 382 39 1 0.000000 5.818000 36.341000 38.474998 # C MOL 383 39 1 0.000000 4.920000 36.125000 37.228001 # C MOL 384 39 3 0.000000 3.593000 36.053001 37.799999 # O MOL 385 39 1 0.000000 3.623000 36.189999 39.117001 # C MOL 386 39 3 0.000000 2.659000 36.166000 39.816002 # O MOL 387 39 2 0.000000 6.371000 37.292000 38.452000 # H MOL 388 39 2 0.000000 6.544000 35.528000 38.632000 # H MOL 389 39 2 0.000000 5.143000 35.194000 36.687000 # H MOL 390 39 2 0.000000 4.969000 36.957001 36.507999 # H MOL 391 40 3 0.000000 17.780001 34.169998 26.709000 # O MOL 392 40 1 0.000000 18.941000 34.716999 26.041000 # C MOL 393 40 1 0.000000 19.716999 33.444000 25.608999 # C MOL 394 40 3 0.000000 18.874001 32.375000 26.099001 # O MOL 395 40 1 0.000000 17.798000 32.846001 26.709000 # C MOL 396 40 3 0.000000 16.952000 32.165001 27.198999 # O MOL 397 40 2 0.000000 18.622999 35.341000 25.191999 # H MOL 398 40 2 0.000000 19.506001 35.354000 26.739000 # H MOL 399 40 2 0.000000 20.716000 33.368999 26.063000 # H MOL 400 40 2 0.000000 19.832001 33.356998 24.518000 # H MOL 401 41 3 0.000000 29.434000 23.715000 11.687000 # O MOL 402 41 1 0.000000 28.216000 22.941000 11.780000 # C MOL 403 41 1 0.000000 28.729000 21.481001 11.658000 # C MOL 404 41 3 0.000000 30.158001 21.657000 11.515000 # O MOL 405 41 1 0.000000 30.495001 22.937000 11.539000 # C MOL 406 41 3 0.000000 31.611000 23.337999 11.439000 # O MOL 407 41 2 0.000000 27.716000 23.146000 12.738000 # H MOL 408 41 2 0.000000 27.528999 23.228001 10.969000 # H MOL 409 41 2 0.000000 28.329000 20.951000 10.780000 # H MOL 410 41 2 0.000000 28.516001 20.871000 12.549000 # H MOL 411 42 3 0.000000 35.749001 31.339001 25.288000 # O MOL 412 42 1 0.000000 36.917999 30.743000 25.896999 # C MOL 413 42 1 0.000000 37.990002 30.877001 24.783001 # C MOL 414 42 3 0.000000 37.261002 31.528999 23.716999 # O MOL 415 42 1 0.000000 36.004002 31.764000 24.059999 # C MOL 416 42 3 0.000000 35.202999 32.290001 23.353001 # O MOL 417 42 2 0.000000 37.178001 31.288000 26.816999 # H MOL 418 42 2 0.000000 36.703999 29.698000 26.170000 # H MOL 419 42 2 0.000000 38.375999 29.909000 24.431999 # H MOL 420 42 2 0.000000 38.848999 31.497999 25.080000 # H MOL 421 43 3 0.000000 25.370001 6.587000 26.129999 # O MOL 422 43 1 0.000000 24.379999 6.923000 27.131001 # C MOL 423 43 1 0.000000 25.225000 7.011000 28.430000 # C MOL 424 43 3 0.000000 26.561001 6.710000 27.962000 # O MOL 425 43 1 0.000000 26.579000 6.480000 26.658001 # C MOL 426 43 3 0.000000 27.559000 6.211000 26.038000 # O MOL 427 43 2 0.000000 23.892000 7.873000 26.865999 # H MOL 428 43 2 0.000000 23.607000 6.140000 27.167999 # H MOL 429 43 2 0.000000 24.924999 6.278000 29.194000 # H MOL 430 43 2 0.000000 25.209000 8.010000 28.891001 # H MOL 431 44 3 0.000000 0.503000 8.662000 13.161000 # O MOL 432 44 1 0.000000 1.262000 9.886000 13.293000 # C MOL 433 44 1 0.000000 2.453000 9.455000 14.189000 # C MOL 434 44 3 0.000000 2.183000 8.053000 14.425000 # O MOL 435 44 1 0.000000 1.071000 7.664000 13.820000 # C MOL 436 44 3 0.000000 0.636000 6.556000 13.864000 # O MOL 437 44 2 0.000000 1.573000 10.240000 12.298000 # H MOL 438 44 2 0.000000 0.634000 10.666000 13.751000 # H MOL 439 44 2 0.000000 2.493000 9.993000 15.148000 # H MOL 440 44 2 0.000000 3.430000 9.567000 13.696000 # H MOL 441 45 3 0.000000 27.087999 8.340000 15.547000 # O MOL 442 45 1 0.000000 26.576000 7.398000 14.576000 # C MOL 443 45 1 0.000000 27.014999 8.026000 13.226000 # C MOL 444 45 3 0.000000 27.709000 9.225000 13.644000 # O MOL 445 45 1 0.000000 27.716999 9.348000 14.962000 # C MOL 446 45 3 0.000000 28.225000 10.252000 15.548000 # O MOL 447 45 2 0.000000 27.011999 6.404000 14.755000 # H MOL 448 45 2 0.000000 25.483000 7.314000 14.680000 # H MOL 449 45 2 0.000000 26.169001 8.292000 12.575000 # H MOL 450 45 2 0.000000 27.698000 7.383000 12.651000 # H MOL 451 46 3 0.000000 29.698999 22.320999 27.440001 # O MOL 452 46 1 0.000000 29.455000 23.716000 27.139000 # C MOL 453 46 1 0.000000 27.906000 23.796000 27.124001 # C MOL 454 46 3 0.000000 27.513000 22.434999 27.419001 # O MOL 455 46 1 0.000000 28.566999 21.650999 27.587000 # C MOL 456 46 3 0.000000 28.504000 20.489000 27.837999 # O MOL 457 46 2 0.000000 29.916000 24.349001 27.912001 # H MOL 458 46 2 0.000000 29.913000 23.973000 26.171000 # H MOL 459 46 2 0.000000 27.496000 24.099001 26.149000 # H MOL 460 46 2 0.000000 27.499001 24.475000 27.889000 # H MOL 461 47 3 0.000000 16.290001 35.832001 1.366000 # O MOL 462 47 1 0.000000 14.931000 36.287998 1.168000 # C MOL 463 47 1 0.000000 14.092000 35.054001 1.596000 # C MOL 464 47 3 0.000000 15.107000 34.092999 1.971000 # O MOL 465 47 1 0.000000 16.325001 34.589001 1.819000 # C MOL 466 47 3 0.000000 17.327000 33.992001 2.060000 # O MOL 467 47 2 0.000000 14.743000 37.176998 1.787000 # H MOL 468 47 2 0.000000 14.782000 36.568001 0.114000 # H MOL 469 47 2 0.000000 13.473000 34.645000 0.783000 # H MOL 470 47 2 0.000000 13.435000 35.254002 2.456000 # H MOL 471 48 3 0.000000 6.704000 26.968000 11.125000 # O MOL 472 48 1 0.000000 5.313000 26.979000 11.523000 # C MOL 473 48 1 0.000000 5.139000 28.400999 12.118000 # C MOL 474 48 3 0.000000 6.459000 28.974001 11.964000 # O MOL 475 48 1 0.000000 7.297000 28.120001 11.399000 # C MOL 476 48 3 0.000000 8.441000 28.357000 11.166000 # O MOL 477 48 2 0.000000 4.674000 26.794001 10.646000 # H MOL 478 48 2 0.000000 5.129000 26.177000 12.254000 # H MOL 479 48 2 0.000000 4.858000 28.396000 13.182000 # H MOL 480 48 2 0.000000 4.403000 29.011999 11.574000 # H MOL 481 49 3 0.000000 14.246000 3.759000 3.797000 # O MOL 482 49 1 0.000000 14.809000 5.023000 4.222000 # C MOL 483 49 1 0.000000 15.531000 5.522000 2.942000 # C MOL 484 49 3 0.000000 15.265000 4.463000 1.993000 # O MOL 485 49 1 0.000000 14.537000 3.499000 2.532000 # C MOL 486 49 3 0.000000 14.187000 2.518000 1.953000 # O MOL 487 49 2 0.000000 14.004000 5.694000 4.556000 # H MOL 488 49 2 0.000000 15.491000 4.859000 5.070000 # H MOL 489 49 2 0.000000 16.617001 5.639000 3.074000 # H MOL 490 49 2 0.000000 15.130000 6.473000 2.561000 # H MOL 491 50 3 0.000000 16.128000 18.315001 38.950001 # O MOL 492 50 1 0.000000 17.558001 18.523001 38.873001 # C MOL 493 50 1 0.000000 18.124001 17.097000 39.105000 # C MOL 494 50 3 0.000000 16.926001 16.302999 39.277000 # O MOL 495 50 1 0.000000 15.834000 17.044001 39.180000 # C MOL 496 50 3 0.000000 14.726000 16.622000 39.285999 # O MOL 497 50 2 0.000000 17.820000 18.938999 37.889000 # H MOL 498 50 2 0.000000 17.871000 19.245001 39.643002 # H MOL 499 50 2 0.000000 18.754000 17.020000 40.004002 # H MOL 500 50 2 0.000000 18.702999 16.716000 38.250999 # H MOL 501 51 3 0.000000 4.593000 28.466999 31.191000 # O MOL 502 51 1 0.000000 4.017000 27.316000 30.528000 # C MOL 503 51 1 0.000000 4.958000 26.163000 30.969000 # C MOL 504 51 3 0.000000 5.918000 26.840000 31.813000 # O MOL 505 51 1 0.000000 5.661000 28.136000 31.899000 # C MOL 506 51 3 0.000000 6.310000 28.907000 32.534000 # O MOL 507 51 2 0.000000 2.977000 27.179001 30.858999 # H MOL 508 51 2 0.000000 4.011000 27.478001 29.438999 # H MOL 509 51 2 0.000000 5.476000 25.679001 30.128000 # H MOL 510 51 2 0.000000 4.442000 25.379999 31.546000 # H MOL 511 52 3 0.000000 20.160000 19.121000 20.337000 # O MOL 512 52 1 0.000000 20.482000 18.468000 21.587000 # C MOL 513 52 1 0.000000 22.021000 18.646000 21.679001 # C MOL 514 52 3 0.000000 22.330000 19.372999 20.466999 # O MOL 515 52 1 0.000000 21.242001 19.611000 19.752001 # C MOL 516 52 3 0.000000 21.237000 20.193001 18.712999 # O MOL 517 52 2 0.000000 19.938000 18.954000 22.410999 # H MOL 518 52 2 0.000000 20.169001 17.413000 21.547001 # H MOL 519 52 2 0.000000 22.569000 17.691999 21.691999 # H MOL 520 52 2 0.000000 22.337999 19.231001 22.555000 # H MOL 521 53 3 0.000000 6.833000 11.782000 28.539000 # O MOL 522 53 1 0.000000 7.605000 11.844000 29.761999 # C MOL 523 53 1 0.000000 7.205000 10.530000 30.485001 # C MOL 524 53 3 0.000000 6.269000 9.929000 29.559000 # O MOL 525 53 1 0.000000 6.101000 10.680000 28.483000 # C MOL 526 53 3 0.000000 5.380000 10.401000 27.577000 # O MOL 527 53 2 0.000000 8.677000 11.898000 29.521999 # H MOL 528 53 2 0.000000 7.335000 12.750000 30.327000 # H MOL 529 53 2 0.000000 6.713000 10.700000 31.455000 # H MOL 530 53 2 0.000000 8.054000 9.850000 30.650000 # H MOL 531 54 3 0.000000 27.740000 28.500000 27.875999 # O MOL 532 54 1 0.000000 27.670000 29.945000 27.872999 # C MOL 533 54 1 0.000000 29.165001 30.358999 27.916000 # C MOL 534 54 3 0.000000 29.848000 29.083000 27.936001 # O MOL 535 54 1 0.000000 28.992001 28.073999 27.912001 # C MOL 536 54 3 0.000000 29.309999 26.926001 27.922001 # O MOL 537 54 2 0.000000 27.150000 30.291000 26.966999 # H MOL 538 54 2 0.000000 27.098000 30.292000 28.747999 # H MOL 539 54 2 0.000000 29.431000 30.937000 28.813999 # H MOL 540 54 2 0.000000 29.481001 30.936001 27.034000 # H MOL 541 55 3 0.000000 2.514000 14.302000 28.230000 # O MOL 542 55 1 0.000000 2.135000 15.019000 29.429001 # C MOL 543 55 1 0.000000 3.461000 15.062000 30.233999 # C MOL 544 55 3 0.000000 4.384000 14.364000 29.365000 # O MOL 545 55 1 0.000000 3.793000 13.960000 28.253000 # C MOL 546 55 3 0.000000 4.341000 13.362000 27.381001 # O MOL 547 55 2 0.000000 1.756000 16.016001 29.162001 # H MOL 548 55 2 0.000000 1.330000 14.476000 29.948000 # H MOL 549 55 2 0.000000 3.399000 14.545000 31.204000 # H MOL 550 55 2 0.000000 3.824000 16.084999 30.417000 # H MOL 551 56 3 0.000000 24.608000 16.408001 9.171000 # O MOL 552 56 1 0.000000 25.145000 15.346000 9.995000 # C MOL 553 56 1 0.000000 26.223000 14.713000 9.076000 # C MOL 554 56 3 0.000000 26.129000 15.515000 7.875000 # O MOL 555 56 1 0.000000 25.202000 16.452999 7.989000 # C MOL 556 56 3 0.000000 24.934999 17.240000 7.135000 # O MOL 557 56 2 0.000000 25.559000 15.768000 10.923000 # H MOL 558 56 2 0.000000 24.341000 14.645000 10.268000 # H MOL 559 56 2 0.000000 26.024000 13.658000 8.835000 # H MOL 560 56 2 0.000000 27.240000 14.781000 9.490000 # H MOL 561 57 3 0.000000 8.100000 11.558000 6.146000 # O MOL 562 57 1 0.000000 8.725000 12.552000 6.992000 # C MOL 563 57 1 0.000000 9.967000 11.801000 7.541000 # C MOL 564 57 3 0.000000 9.852000 10.499000 6.919000 # O MOL 565 57 1 0.000000 8.781000 10.423000 6.146000 # C MOL 566 57 3 0.000000 8.469000 9.454000 5.527000 # O MOL 567 57 2 0.000000 8.983000 13.439000 6.395000 # H MOL 568 57 2 0.000000 8.023000 12.864000 7.780000 # H MOL 569 57 2 0.000000 9.962000 11.693000 8.636000 # H MOL 570 57 2 0.000000 10.920000 12.269000 7.250000 # H MOL 571 58 3 0.000000 34.814999 32.286999 11.269000 # O MOL 572 58 1 0.000000 35.902000 31.385000 11.584000 # C MOL 573 58 1 0.000000 37.153999 32.199001 11.162000 # C MOL 574 58 3 0.000000 36.581001 33.435001 10.675000 # O MOL 575 58 1 0.000000 35.261002 33.424999 10.760000 # C MOL 576 58 3 0.000000 34.560001 34.326000 10.420000 # O MOL 577 58 2 0.000000 35.883999 31.141001 12.657000 # H MOL 578 58 2 0.000000 35.784000 30.447001 11.019000 # H MOL 579 58 2 0.000000 37.737000 31.716999 10.363000 # H MOL 580 58 2 0.000000 37.837002 32.410000 12.000000 # H MOL 581 59 3 0.000000 14.321000 23.900000 36.283001 # O MOL 582 59 1 0.000000 15.040000 22.798000 35.680000 # C MOL 583 59 1 0.000000 16.419001 23.429001 35.353001 # C MOL 584 59 3 0.000000 16.267000 24.789000 35.821999 # O MOL 585 59 1 0.000000 15.065000 24.993999 36.335999 # C MOL 586 59 3 0.000000 14.697000 26.033001 36.787998 # O MOL 587 59 2 0.000000 15.103000 21.961000 36.390999 # H MOL 588 59 2 0.000000 14.500000 22.447001 34.786999 # H MOL 589 59 2 0.000000 16.653000 23.430000 34.278000 # H MOL 590 59 2 0.000000 17.254000 22.944000 35.881001 # H MOL 591 60 3 0.000000 13.171000 35.486000 23.618000 # O MOL 592 60 1 0.000000 12.268000 36.560001 23.264000 # C MOL 593 60 1 0.000000 10.889000 35.848000 23.224001 # C MOL 594 60 3 0.000000 11.227000 34.481998 23.562000 # O MOL 595 60 1 0.000000 12.526000 34.340000 23.771999 # C MOL 596 60 3 0.000000 13.050000 33.310001 24.063000 # O MOL 597 60 2 0.000000 12.323000 37.355999 24.021000 # H MOL 598 60 2 0.000000 12.563000 36.988998 22.294001 # H MOL 599 60 2 0.000000 10.412000 35.879002 22.233000 # H MOL 600 60 2 0.000000 10.174000 36.245998 23.959000 # H MOL 601 61 3 0.000000 34.014000 36.879002 18.285000 # O MOL 602 61 1 0.000000 33.278000 35.632999 18.254000 # C MOL 603 61 1 0.000000 34.049999 34.755001 19.274000 # C MOL 604 61 3 0.000000 35.102001 35.639999 19.725000 # O MOL 605 61 1 0.000000 35.029999 36.821999 19.132000 # C MOL 606 61 3 0.000000 35.784000 37.720001 19.334999 # O MOL 607 61 2 0.000000 32.230999 35.813000 18.539000 # H MOL 608 61 2 0.000000 33.286999 35.221001 17.233000 # H MOL 609 61 2 0.000000 34.490002 33.851002 18.826000 # H MOL 610 61 2 0.000000 33.432999 34.443001 20.131001 # H MOL 611 62 3 0.000000 30.419001 17.837999 36.602001 # O MOL 612 62 1 0.000000 31.594000 18.117001 37.398998 # C MOL 613 62 1 0.000000 32.252998 16.719000 37.537998 # C MOL 614 62 3 0.000000 31.348000 15.866000 36.797001 # O MOL 615 62 1 0.000000 30.334999 16.552999 36.293999 # C MOL 616 62 3 0.000000 29.457001 16.076000 35.646000 # O MOL 617 62 2 0.000000 32.230999 18.848000 36.879002 # H MOL 618 62 2 0.000000 31.294001 18.552999 38.365002 # H MOL 619 62 2 0.000000 32.321999 16.372000 38.580002 # H MOL 620 62 2 0.000000 33.258999 16.667000 37.095001 # H MOL 621 63 3 0.000000 23.233999 8.796000 7.486000 # O MOL 622 63 1 0.000000 23.052999 9.931000 8.365000 # C MOL 623 63 1 0.000000 23.698999 9.444000 9.689000 # C MOL 624 63 3 0.000000 24.146000 8.109000 9.353000 # O MOL 625 63 1 0.000000 23.856001 7.801000 8.099000 # C MOL 626 63 3 0.000000 24.120001 6.759000 7.586000 # O MOL 627 63 2 0.000000 23.549999 10.815000 7.939000 # H MOL 628 63 2 0.000000 21.980000 10.157000 8.464000 # H MOL 629 63 2 0.000000 22.989000 9.398000 10.529000 # H MOL 630 63 2 0.000000 24.558001 10.056000 10.003000 # H MOL 631 64 3 0.000000 20.445999 31.600000 20.356001 # O MOL 632 64 1 0.000000 20.499001 32.633999 21.367001 # C MOL 633 64 1 0.000000 22.021000 32.910999 21.493000 # C MOL 634 64 3 0.000000 22.591999 31.990000 20.533001 # O MOL 635 64 1 0.000000 21.656000 31.278999 19.924999 # C MOL 636 64 3 0.000000 21.874001 30.452999 19.094999 # O MOL 637 64 2 0.000000 19.924999 33.511002 21.032000 # H MOL 638 64 2 0.000000 20.047001 32.265999 22.299999 # H MOL 639 64 2 0.000000 22.420000 32.698002 22.496000 # H MOL 640 64 2 0.000000 22.298000 33.942001 21.228001 # H MOL 641 65 3 0.000000 19.230000 27.305000 17.351000 # O MOL 642 65 1 0.000000 19.846001 28.577999 17.657000 # C MOL 643 65 1 0.000000 18.676001 29.381001 18.285000 # C MOL 644 65 3 0.000000 17.580000 28.437000 18.237000 # O MOL 645 65 1 0.000000 17.954000 27.285999 17.700001 # C MOL 646 65 3 0.000000 17.232000 26.351000 17.549999 # O MOL 647 65 2 0.000000 20.688999 28.427999 18.348000 # H MOL 648 65 2 0.000000 20.238001 29.034000 16.733999 # H MOL 649 65 2 0.000000 18.413000 30.285999 17.715000 # H MOL 650 65 2 0.000000 18.864000 29.679001 19.327000 # H MOL 651 66 3 0.000000 35.250000 1.676000 9.171000 # O MOL 652 66 1 0.000000 36.691002 1.594000 9.281000 # C MOL 653 66 1 0.000000 37.105999 3.080000 9.449000 # C MOL 654 66 3 0.000000 35.834999 3.772000 9.409000 # O MOL 655 66 1 0.000000 34.827999 2.928000 9.250000 # C MOL 656 66 3 0.000000 33.683998 3.255000 9.186000 # O MOL 657 66 2 0.000000 36.963001 0.967000 10.144000 # H MOL 658 66 2 0.000000 37.106998 1.127000 8.375000 # H MOL 659 66 2 0.000000 37.754002 3.445000 8.639000 # H MOL 660 66 2 0.000000 37.610001 3.284000 10.406000 # H MOL 661 67 3 0.000000 13.590000 26.663000 16.172001 # O MOL 662 67 1 0.000000 12.899000 25.635000 16.919001 # C MOL 663 67 1 0.000000 14.032000 24.621000 17.232000 # C MOL 664 67 3 0.000000 15.188000 25.233999 16.614000 # O MOL 665 67 1 0.000000 14.876000 26.382000 16.032000 # C MOL 666 67 3 0.000000 15.655000 27.073999 15.455000 # O MOL 667 67 2 0.000000 12.446000 26.072001 17.822001 # H MOL 668 67 2 0.000000 12.092000 25.207001 16.305000 # H MOL 669 67 2 0.000000 13.859000 23.627001 16.795000 # H MOL 670 67 2 0.000000 14.212000 24.492001 18.309999 # H MOL 671 68 3 0.000000 17.716999 11.317000 22.009001 # O MOL 672 68 1 0.000000 16.311001 11.051000 21.789000 # C MOL 673 68 1 0.000000 15.718000 12.474000 21.611000 # C MOL 674 68 3 0.000000 16.879999 13.324000 21.757000 # O MOL 675 68 1 0.000000 17.976000 12.615000 21.980000 # C MOL 676 68 3 0.000000 19.059000 13.086000 22.135000 # O MOL 677 68 2 0.000000 16.188000 10.415000 20.900000 # H MOL 678 68 2 0.000000 15.895000 10.513000 22.653999 # H MOL 679 68 2 0.000000 14.969000 12.732000 22.375000 # H MOL 680 68 2 0.000000 15.263000 12.634000 20.621000 # H MOL 681 69 3 0.000000 1.449000 24.879000 13.854000 # O MOL 682 69 1 0.000000 1.896000 23.715000 14.588000 # C MOL 683 69 1 0.000000 3.094000 24.266001 15.406000 # C MOL 684 69 3 0.000000 3.138000 25.657000 15.008000 # O MOL 685 69 1 0.000000 2.187000 25.941999 14.132000 # C MOL 686 69 3 0.000000 2.017000 27.018999 13.654000 # O MOL 687 69 2 0.000000 1.078000 23.336000 15.219000 # H MOL 688 69 2 0.000000 2.181000 22.917999 13.884000 # H MOL 689 69 2 0.000000 4.050000 23.778000 15.161000 # H MOL 690 69 2 0.000000 2.946000 24.195999 16.493999 # H MOL 691 70 3 0.000000 7.522000 28.768000 17.652000 # O MOL 692 70 1 0.000000 6.481000 29.754000 17.844999 # C MOL 693 70 1 0.000000 5.918000 29.941999 16.410999 # C MOL 694 70 3 0.000000 6.728000 29.032000 15.630000 # O MOL 695 70 1 0.000000 7.613000 28.399000 16.382999 # C MOL 696 70 3 0.000000 8.394000 27.600000 15.972000 # O MOL 697 70 2 0.000000 5.735000 29.372999 18.558001 # H MOL 698 70 2 0.000000 6.915000 30.674999 18.264999 # H MOL 699 70 2 0.000000 6.035000 30.966999 16.028000 # H MOL 700 70 2 0.000000 4.857000 29.665001 16.322001 # H MOL 701 71 3 0.000000 10.832000 38.074001 19.959999 # O MOL 702 71 1 0.000000 10.522000 39.487999 19.951000 # C MOL 703 71 1 0.000000 8.971000 39.497002 19.903999 # C MOL 704 71 3 0.000000 8.644000 38.087002 19.895000 # O MOL 705 71 1 0.000000 9.734000 37.335999 19.927999 # C MOL 706 71 3 0.000000 9.727000 36.145000 19.927000 # O MOL 707 71 2 0.000000 10.932000 39.965000 20.854000 # H MOL 708 71 2 0.000000 10.986000 39.964001 19.073000 # H MOL 709 71 2 0.000000 8.566000 39.979000 19.002001 # H MOL 710 71 2 0.000000 8.514000 39.979000 20.781000 # H MOL 711 72 3 0.000000 29.125000 32.716999 9.945000 # O MOL 712 72 1 0.000000 30.236000 33.639999 9.851000 # C MOL 713 72 1 0.000000 31.377001 32.745998 9.297000 # C MOL 714 72 3 0.000000 30.733999 31.457001 9.163000 # O MOL 715 72 1 0.000000 29.466999 31.503000 9.543000 # C MOL 716 72 3 0.000000 28.728001 30.570000 9.527000 # O MOL 717 72 2 0.000000 29.972000 34.473000 9.182000 # H MOL 718 72 2 0.000000 30.455999 34.058998 10.845000 # H MOL 719 72 2 0.000000 32.236000 32.665001 9.979000 # H MOL 720 72 2 0.000000 31.750999 33.078999 8.317000 # H MOL 721 73 3 0.000000 20.648001 38.672001 28.424000 # O MOL 722 73 1 0.000000 21.808001 39.187000 27.728001 # C MOL 723 73 1 0.000000 22.341999 37.936001 26.983000 # C MOL 724 73 3 0.000000 21.402000 36.908001 27.372000 # O MOL 725 73 1 0.000000 20.471001 37.382999 28.184000 # C MOL 726 73 3 0.000000 19.584999 36.731998 28.643000 # O MOL 727 73 2 0.000000 21.504999 40.000000 27.051001 # H MOL 728 73 2 0.000000 22.525999 39.598999 28.455000 # H MOL 729 73 2 0.000000 23.358999 37.646999 27.290001 # H MOL 730 73 2 0.000000 22.337999 38.049000 25.888000 # H MOL 731 74 3 0.000000 26.414000 37.910999 17.910000 # O MOL 732 74 1 0.000000 27.403999 37.125000 17.205000 # C MOL 733 74 1 0.000000 27.740999 38.016998 15.982000 # C MOL 734 74 3 0.000000 26.889999 39.169998 16.184000 # O MOL 735 74 1 0.000000 26.167000 39.051998 17.285999 # C MOL 736 74 3 0.000000 25.389999 39.869999 17.669001 # O MOL 737 74 2 0.000000 28.268000 36.941002 17.861000 # H MOL 738 74 2 0.000000 26.974001 36.150002 16.926001 # H MOL 739 74 2 0.000000 27.502001 37.542999 15.018000 # H MOL 740 74 2 0.000000 28.795000 38.333000 15.953000 # H MOL 741 75 3 0.000000 27.440001 37.208000 5.389000 # O MOL 742 75 1 0.000000 28.465000 36.570000 4.592000 # C MOL 743 75 1 0.000000 29.419001 37.747002 4.256000 # C MOL 744 75 3 0.000000 28.785000 38.868999 4.916000 # O MOL 745 75 1 0.000000 27.674999 38.502998 5.537000 # C MOL 746 75 3 0.000000 26.975000 39.244999 6.151000 # O MOL 747 75 2 0.000000 28.948000 35.772999 5.176000 # H MOL 748 75 2 0.000000 28.011000 36.112000 3.700000 # H MOL 749 75 2 0.000000 29.500000 37.946999 3.177000 # H MOL 750 75 2 0.000000 30.436001 37.609001 4.653000 # H MOL 751 76 3 0.000000 36.390999 26.419001 38.249001 # O MOL 752 76 1 0.000000 35.707001 27.606001 38.717999 # C MOL 753 76 1 0.000000 34.242001 27.117001 38.874001 # C MOL 754 76 3 0.000000 34.325001 25.730000 38.470001 # O MOL 755 76 1 0.000000 35.560001 25.396000 38.129002 # C MOL 756 76 3 0.000000 35.882999 24.309999 37.761002 # O MOL 757 76 2 0.000000 36.154999 27.944000 39.664001 # H MOL 758 76 2 0.000000 35.818001 28.415001 37.980000 # H MOL 759 76 2 0.000000 33.534000 27.652000 38.223999 # H MOL 760 76 2 0.000000 33.870998 27.181000 39.908001 # H MOL 761 77 3 0.000000 37.876999 35.162998 7.190000 # O MOL 762 77 1 0.000000 38.240002 33.856998 6.685000 # C MOL 763 77 1 0.000000 36.917000 33.359001 6.044000 # C MOL 764 77 3 0.000000 36.011002 34.462002 6.286000 # O MOL 765 77 1 0.000000 36.609001 35.448002 6.936000 # C MOL 766 77 3 0.000000 36.074001 36.464001 7.252000 # O MOL 767 77 2 0.000000 39.063000 33.953999 5.961000 # H MOL 768 77 2 0.000000 38.587002 33.220001 7.513000 # H MOL 769 77 2 0.000000 36.523998 32.444000 6.512000 # H MOL 770 77 2 0.000000 37.000000 33.178001 4.962000 # H MOL 771 78 3 0.000000 35.337002 35.280998 26.704000 # O MOL 772 78 1 0.000000 34.602001 34.129002 26.228001 # C MOL 773 78 1 0.000000 33.341000 34.130001 27.132999 # C MOL 774 78 3 0.000000 33.560001 35.283001 27.981001 # O MOL 775 78 1 0.000000 34.700001 35.889000 27.691999 # C MOL 776 78 3 0.000000 35.103001 36.861000 28.250999 # O MOL 777 78 2 0.000000 34.368999 34.251999 25.159000 # H MOL 778 78 2 0.000000 35.216000 33.223000 26.340000 # H MOL 779 78 2 0.000000 33.250000 33.224998 27.752001 # H MOL 780 78 2 0.000000 32.403999 34.254002 26.570999 # H MOL 781 79 3 0.000000 0.540000 13.504000 18.839001 # O MOL 782 79 1 0.000000 1.523000 12.715000 18.127001 # C MOL 783 79 1 0.000000 2.560000 13.781000 17.683001 # C MOL 784 79 3 0.000000 2.002000 15.007000 18.212999 # O MOL 785 79 1 0.000000 0.865000 14.787000 18.853001 # C MOL 786 79 3 0.000000 0.215000 15.637000 19.375999 # O MOL 787 79 2 0.000000 1.945000 11.952000 18.799000 # H MOL 788 79 2 0.000000 1.043000 12.198000 17.282000 # H MOL 789 79 2 0.000000 2.661000 13.860000 16.590000 # H MOL 790 79 2 0.000000 3.561000 13.614000 18.106001 # H MOL 791 80 3 0.000000 16.917000 26.209999 27.263000 # O MOL 792 80 1 0.000000 15.620000 25.707001 27.664000 # C MOL 793 80 1 0.000000 14.723000 26.969999 27.580000 # C MOL 794 80 3 0.000000 15.651000 27.990999 27.143999 # O MOL 795 80 1 0.000000 16.870001 27.503000 26.983000 # C MOL 796 80 3 0.000000 17.809000 28.146000 26.631001 # O MOL 797 80 2 0.000000 15.305000 24.903999 26.981001 # H MOL 798 80 2 0.000000 15.683000 25.285000 28.679001 # H MOL 799 80 2 0.000000 14.282000 27.254999 28.547001 # H MOL 800 80 2 0.000000 13.906000 26.874001 26.849001 # H MOL 801 81 3 0.000000 16.540001 29.523001 30.056000 # O MOL 802 81 1 0.000000 15.128000 29.740999 30.284000 # C MOL 803 81 1 0.000000 15.108000 30.410000 31.684999 # C MOL 804 81 3 0.000000 16.511000 30.466000 32.030998 # O MOL 805 81 1 0.000000 17.268000 29.952000 31.075001 # C MOL 806 81 3 0.000000 18.455999 29.882000 31.125000 # O MOL 807 81 2 0.000000 14.718000 30.384001 29.490999 # H MOL 808 81 2 0.000000 14.593000 28.780001 30.254999 # H MOL 809 81 2 0.000000 14.561000 29.823999 32.438999 # H MOL 810 81 2 0.000000 14.686000 31.427000 31.674000 # H MOL 811 82 3 0.000000 24.570999 34.063000 8.610000 # O MOL 812 82 1 0.000000 25.771999 33.256001 8.643000 # C MOL 813 82 1 0.000000 25.237000 31.834000 8.330000 # C MOL 814 82 3 0.000000 23.816999 32.056999 8.168000 # O MOL 815 82 1 0.000000 23.502001 33.331001 8.337000 # C MOL 816 82 3 0.000000 22.396000 33.764999 8.256000 # O MOL 817 82 2 0.000000 26.489000 33.625999 7.894000 # H MOL 818 82 2 0.000000 26.245001 33.334000 9.635000 # H MOL 819 82 2 0.000000 25.410999 31.115000 9.144000 # H MOL 820 82 2 0.000000 25.655001 31.407000 7.405000 # H MOL 821 83 3 0.000000 0.744000 31.849001 19.503000 # O MOL 822 83 1 0.000000 0.904000 33.000999 20.364000 # C MOL 823 83 1 0.000000 0.865000 34.185001 19.362000 # C MOL 824 83 3 0.000000 0.688000 33.519001 18.089001 # O MOL 825 83 1 0.000000 0.627000 32.205002 18.233000 # C MOL 826 83 3 0.000000 0.485000 31.438000 17.333000 # O MOL 827 83 2 0.000000 0.089000 33.029999 21.103001 # H MOL 828 83 2 0.000000 1.857000 32.926998 20.910999 # H MOL 829 83 2 0.000000 1.794000 34.775002 19.348000 # H MOL 830 83 2 0.000000 0.027000 34.875999 19.540001 # H MOL 831 84 3 0.000000 3.285000 10.709000 7.357000 # O MOL 832 84 1 0.000000 4.524000 11.049000 8.022000 # C MOL 833 84 1 0.000000 5.513000 9.990000 7.465000 # C MOL 834 84 3 0.000000 4.679000 9.216000 6.571000 # O MOL 835 84 1 0.000000 3.435000 9.668000 6.552000 # C MOL 836 84 3 0.000000 2.561000 9.198000 5.895000 # O MOL 837 84 2 0.000000 4.809000 12.082000 7.773000 # H MOL 838 84 2 0.000000 4.390000 10.986000 9.113000 # H MOL 839 84 2 0.000000 5.932000 9.335000 8.244000 # H MOL 840 84 2 0.000000 6.350000 10.431000 6.905000 # H MOL 841 85 3 0.000000 26.480000 18.816999 37.799000 # O MOL 842 85 1 0.000000 27.555000 19.646999 37.299000 # C MOL 843 85 1 0.000000 27.028000 21.083000 37.563999 # C MOL 844 85 3 0.000000 25.738001 20.841000 38.174000 # O MOL 845 85 1 0.000000 25.486000 19.547001 38.278999 # C MOL 846 85 3 0.000000 24.488001 19.094000 38.747002 # O MOL 847 85 2 0.000000 28.485001 19.419001 37.841000 # H MOL 848 85 2 0.000000 27.722000 19.437000 36.230999 # H MOL 849 85 2 0.000000 26.900999 21.676001 36.646000 # H MOL 850 85 2 0.000000 27.664000 21.657000 38.255001 # H MOL 851 86 3 0.000000 24.024000 15.318000 32.705002 # O MOL 852 86 1 0.000000 23.650999 14.281000 33.643002 # C MOL 853 86 1 0.000000 22.381001 14.868000 34.313999 # C MOL 854 86 3 0.000000 22.232000 16.146000 33.651001 # O MOL 855 86 1 0.000000 23.187000 16.341999 32.755001 # C MOL 856 86 3 0.000000 23.282000 17.318001 32.080002 # O MOL 857 86 2 0.000000 23.462000 13.341000 33.103001 # H MOL 858 86 2 0.000000 24.476000 14.107000 34.352001 # H MOL 859 86 2 0.000000 22.493999 15.022000 35.397999 # H MOL 860 86 2 0.000000 21.482000 14.257000 34.150002 # H MOL 861 87 3 0.000000 12.881000 10.396000 15.341000 # O MOL 862 87 1 0.000000 11.499000 9.971000 15.287000 # C MOL 863 87 1 0.000000 10.726000 11.317000 15.306000 # C MOL 864 87 3 0.000000 11.791000 12.294000 15.367000 # O MOL 865 87 1 0.000000 12.981000 11.716000 15.385000 # C MOL 866 87 3 0.000000 14.014000 12.307000 15.434000 # O MOL 867 87 2 0.000000 11.326000 9.384000 14.373000 # H MOL 868 87 2 0.000000 11.273000 9.329000 16.153000 # H MOL 869 87 2 0.000000 10.068000 11.428000 16.181000 # H MOL 870 87 2 0.000000 10.121000 11.482000 14.402000 # H MOL 871 88 3 0.000000 28.273001 24.195000 33.332001 # O MOL 872 88 1 0.000000 28.444000 22.813999 32.938000 # C MOL 873 88 1 0.000000 27.141001 22.518999 32.147999 # C MOL 874 88 3 0.000000 26.434999 23.781000 32.217999 # O MOL 875 88 1 0.000000 27.122000 24.684999 32.896999 # C MOL 876 88 3 0.000000 26.752001 25.799999 33.092999 # O MOL 877 88 2 0.000000 29.354000 22.711000 32.327000 # H MOL 878 88 2 0.000000 28.561001 22.183001 33.833000 # H MOL 879 88 2 0.000000 26.528999 21.724001 32.599998 # H MOL 880 88 2 0.000000 27.322001 22.252001 31.096001 # H MOL 881 89 3 0.000000 39.076000 4.698000 3.356000 # O MOL 882 89 1 0.000000 38.966000 5.283000 2.037000 # C MOL 883 89 1 0.000000 38.126999 6.562000 2.300000 # C MOL 884 89 3 0.000000 37.894001 6.502000 3.727000 # O MOL 885 89 1 0.000000 38.452999 5.430000 4.266000 # C MOL 886 89 3 0.000000 38.401001 5.157000 5.424000 # O MOL 887 89 2 0.000000 39.969002 5.496000 1.639000 # H MOL 888 89 2 0.000000 38.472000 4.573000 1.355000 # H MOL 889 89 2 0.000000 37.165001 6.569000 1.766000 # H MOL 890 89 2 0.000000 38.661999 7.490000 2.049000 # H MOL 891 90 3 0.000000 34.202999 23.622999 7.009000 # O MOL 892 90 1 0.000000 35.543999 23.989000 7.411000 # C MOL 893 90 1 0.000000 35.618000 25.490999 7.028000 # C MOL 894 90 3 0.000000 34.306999 25.742001 6.469000 # O MOL 895 90 1 0.000000 33.555000 24.653000 6.485000 # C MOL 896 90 3 0.000000 32.437000 24.604000 6.079000 # O MOL 897 90 2 0.000000 35.671001 23.809000 8.489000 # H MOL 898 90 2 0.000000 36.276001 23.368000 6.873000 # H MOL 899 90 2 0.000000 36.390999 25.711000 6.277000 # H MOL 900 90 2 0.000000 35.785999 26.152000 7.892000 # H MOL 901 91 3 0.000000 35.580002 4.751000 31.697001 # O MOL 902 91 1 0.000000 34.411999 5.514000 32.078999 # C MOL 903 91 1 0.000000 34.178001 6.423000 30.843000 # C MOL 904 91 3 0.000000 35.250000 6.032000 29.952999 # O MOL 905 91 1 0.000000 36.006001 5.087000 30.489000 # C MOL 906 91 3 0.000000 36.951000 4.600000 29.952999 # O MOL 907 91 2 0.000000 33.571999 4.833000 32.282001 # H MOL 908 91 2 0.000000 34.622002 6.080000 33.000000 # H MOL 909 91 2 0.000000 34.257000 7.497000 31.070999 # H MOL 910 91 2 0.000000 33.207001 6.250000 30.354000 # H MOL 911 92 3 0.000000 36.355999 25.700001 22.655001 # O MOL 912 92 1 0.000000 35.838001 26.701000 21.747000 # C MOL 913 92 1 0.000000 37.091999 27.094000 20.921000 # C MOL 914 92 3 0.000000 38.124001 26.254000 21.490000 # O MOL 915 92 1 0.000000 37.648998 25.490999 22.462000 # C MOL 916 92 3 0.000000 38.301998 24.715000 23.084999 # O MOL 917 92 2 0.000000 35.033001 26.268000 21.135000 # H MOL 918 92 2 0.000000 35.416000 27.541000 22.320999 # H MOL 919 92 2 0.000000 37.370998 28.153000 21.032000 # H MOL 920 92 2 0.000000 36.987999 26.879999 19.847000 # H MOL 921 93 3 0.000000 31.761999 19.033001 34.199001 # O MOL 922 93 1 0.000000 31.700001 17.815001 33.418999 # C MOL 923 93 1 0.000000 30.181000 17.665001 33.139999 # C MOL 924 93 3 0.000000 29.620001 18.820999 33.805000 # O MOL 925 93 1 0.000000 30.559000 19.552999 34.382999 # C MOL 926 93 3 0.000000 30.348000 20.555000 34.992001 # O MOL 927 93 2 0.000000 32.300999 17.927999 32.504002 # H MOL 928 93 2 0.000000 32.119999 16.980000 34.000999 # H MOL 929 93 2 0.000000 29.750000 16.746000 33.564999 # H MOL 930 93 2 0.000000 29.931999 17.694000 32.069000 # H MOL 931 94 3 0.000000 36.542999 38.500999 24.497000 # O MOL 932 94 1 0.000000 37.488998 38.161999 25.538000 # C MOL 933 94 1 0.000000 38.624001 39.198002 25.319000 # C MOL 934 94 3 0.000000 38.141998 39.963001 24.188000 # O MOL 935 94 1 0.000000 36.966000 39.523998 23.770000 # C MOL 936 94 3 0.000000 36.363998 39.988998 22.854000 # O MOL 937 94 2 0.000000 37.006001 38.248001 26.521999 # H MOL 938 94 2 0.000000 37.823002 37.119999 25.412001 # H MOL 939 94 2 0.000000 39.591999 38.737000 25.070999 # H MOL 940 94 2 0.000000 38.775002 39.863998 26.181000 # H MOL 941 95 3 0.000000 7.665000 30.969999 9.261000 # O MOL 942 95 1 0.000000 7.483000 32.404999 9.261000 # C MOL 943 95 1 0.000000 5.941000 32.554001 9.337000 # C MOL 944 95 3 0.000000 5.489000 31.180000 9.369000 # O MOL 945 95 1 0.000000 6.506000 30.333000 9.324000 # C MOL 946 95 3 0.000000 6.392000 29.148001 9.336000 # O MOL 947 95 2 0.000000 8.006000 32.846001 10.123000 # H MOL 948 95 2 0.000000 7.916000 32.834999 8.344000 # H MOL 949 95 2 0.000000 5.509000 33.068001 8.465000 # H MOL 950 95 2 0.000000 5.600000 33.078999 10.243000 # H MOL 951 96 3 0.000000 2.970000 25.316999 35.917999 # O MOL 952 96 1 0.000000 1.948000 26.240999 35.476002 # C MOL 953 96 1 0.000000 0.635000 25.493000 35.831001 # C MOL 954 96 3 0.000000 1.119000 24.263000 36.419998 # O MOL 955 96 1 0.000000 2.442000 24.221001 36.441002 # C MOL 956 96 3 0.000000 3.077000 23.312000 36.875000 # O MOL 957 96 2 0.000000 2.059000 27.198999 36.004002 # H MOL 958 96 2 0.000000 2.060000 26.431000 34.396999 # H MOL 959 96 2 0.000000 0.012000 25.266001 34.952999 # H MOL 960 96 2 0.000000 0.012000 26.034000 36.560001 # H MOL 961 97 3 0.000000 10.237000 21.801001 17.796000 # O MOL 962 97 1 0.000000 9.874000 20.430000 18.083000 # C MOL 963 97 1 0.000000 8.617000 20.216999 17.198000 # C MOL 964 97 3 0.000000 8.465000 21.500999 16.547001 # O MOL 965 97 1 0.000000 9.406000 22.351000 16.924000 # C MOL 966 97 3 0.000000 9.495000 23.471001 16.528999 # O MOL 967 97 2 0.000000 10.707000 19.761000 17.820000 # H MOL 968 97 2 0.000000 9.671000 20.316000 19.159000 # H MOL 969 97 2 0.000000 7.711000 19.983999 17.777000 # H MOL 970 97 2 0.000000 8.748000 19.430000 16.440001 # H MOL 971 98 3 0.000000 26.356001 18.723000 10.318000 # O MOL 972 98 1 0.000000 27.580999 18.159000 10.840000 # C MOL 973 98 1 0.000000 28.614000 18.500000 9.733000 # C MOL 974 98 3 0.000000 27.812000 19.205000 8.756000 # O MOL 975 98 1 0.000000 26.549000 19.299000 9.141000 # C MOL 976 98 3 0.000000 25.693001 19.834000 8.509000 # O MOL 977 98 2 0.000000 27.818001 18.618000 11.811000 # H MOL 978 98 2 0.000000 27.455000 17.076000 10.997000 # H MOL 979 98 2 0.000000 29.066000 17.608999 9.271000 # H MOL 980 98 2 0.000000 29.427999 19.150999 10.085000 # H MOL 981 99 3 0.000000 20.691000 20.297001 26.743000 # O MOL 982 99 1 0.000000 19.302000 20.193001 26.353001 # C MOL 983 99 1 0.000000 18.823000 18.936001 27.128000 # C MOL 984 99 3 0.000000 20.016001 18.525999 27.837000 # O MOL 985 99 1 0.000000 21.035000 19.330999 27.580000 # C MOL 986 99 3 0.000000 22.124001 19.202000 28.044001 # O MOL 987 99 2 0.000000 18.764999 21.110001 26.638000 # H MOL 988 99 2 0.000000 19.230000 20.080999 25.260000 # H MOL 989 99 2 0.000000 18.482000 18.122999 26.469999 # H MOL 990 99 2 0.000000 18.018000 19.150999 27.848000 # H MOL 991 100 3 0.000000 24.777000 1.802000 33.856998 # O MOL 992 100 1 0.000000 25.738001 0.756000 33.581001 # C MOL 993 100 1 0.000000 26.976999 1.553000 33.091000 # C MOL 994 100 3 0.000000 26.524000 2.925000 33.167999 # O MOL 995 100 1 0.000000 25.277000 3.001000 33.605000 # C MOL 996 100 3 0.000000 24.680000 4.021000 33.754002 # O MOL 997 100 2 0.000000 25.929001 0.175000 34.494999 # H MOL 998 100 2 0.000000 25.334000 0.071000 32.819000 # H MOL 999 100 2 0.000000 27.267000 1.313000 32.056999 # H MOL 1000 100 2 0.000000 27.861000 1.417000 33.731998 # H MOL Bonds 1 1 1 2 2 1 1 5 3 1 2 7 4 1 2 3 5 1 2 8 6 1 3 10 7 1 3 4 8 1 3 9 9 1 4 5 10 1 5 6 11 1 11 15 12 1 11 12 13 1 12 18 14 1 12 17 15 1 12 13 16 1 13 19 17 1 13 20 18 1 13 14 19 1 14 15 20 1 15 16 21 1 21 22 22 1 21 25 23 1 22 23 24 1 22 28 25 1 22 27 26 1 23 24 27 1 23 30 28 1 23 29 29 1 24 25 30 1 25 26 31 1 31 32 32 1 31 35 33 1 32 37 34 1 32 38 35 1 32 33 36 1 33 40 37 1 33 39 38 1 33 34 39 1 34 35 40 1 35 36 41 1 41 42 42 1 41 45 43 1 42 48 44 1 42 43 45 1 42 47 46 1 43 44 47 1 43 49 48 1 43 50 49 1 44 45 50 1 45 46 51 1 51 55 52 1 51 52 53 1 52 58 54 1 52 57 55 1 52 53 56 1 53 54 57 1 53 59 58 1 53 60 59 1 54 55 60 1 55 56 61 1 61 65 62 1 61 62 63 1 62 67 64 1 62 68 65 1 62 63 66 1 63 64 67 1 63 70 68 1 63 69 69 1 64 65 70 1 65 66 71 1 71 75 72 1 71 72 73 1 72 78 74 1 72 77 75 1 72 73 76 1 73 79 77 1 73 80 78 1 73 74 79 1 74 75 80 1 75 76 81 1 81 85 82 1 81 82 83 1 82 88 84 1 82 87 85 1 82 83 86 1 83 89 87 1 83 84 88 1 83 90 89 1 84 85 90 1 85 86 91 1 91 92 92 1 91 95 93 1 92 98 94 1 92 97 95 1 92 93 96 1 93 94 97 1 93 99 98 1 93 100 99 1 94 95 100 1 95 96 101 1 101 105 102 1 101 102 103 1 102 103 104 1 102 108 105 1 102 107 106 1 103 110 107 1 103 109 108 1 103 104 109 1 104 105 110 1 105 106 111 1 111 112 112 1 111 115 113 1 112 113 114 1 112 118 115 1 112 117 116 1 113 119 117 1 113 120 118 1 113 114 119 1 114 115 120 1 115 116 121 1 121 122 122 1 121 125 123 1 122 123 124 1 122 127 125 1 122 128 126 1 123 124 127 1 123 130 128 1 123 129 129 1 124 125 130 1 125 126 131 1 131 132 132 1 131 135 133 1 132 137 134 1 132 133 135 1 132 138 136 1 133 140 137 1 133 139 138 1 133 134 139 1 134 135 140 1 135 136 141 1 141 145 142 1 141 142 143 1 142 148 144 1 142 143 145 1 142 147 146 1 143 149 147 1 143 150 148 1 143 144 149 1 144 145 150 1 145 146 151 1 151 155 152 1 151 152 153 1 152 153 154 1 152 157 155 1 152 158 156 1 153 160 157 1 153 154 158 1 153 159 159 1 154 155 160 1 155 156 161 1 161 162 162 1 161 165 163 1 162 168 164 1 162 167 165 1 162 163 166 1 163 169 167 1 163 170 168 1 163 164 169 1 164 165 170 1 165 166 171 1 171 175 172 1 171 172 173 1 172 173 174 1 172 177 175 1 172 178 176 1 173 174 177 1 173 179 178 1 173 180 179 1 174 175 180 1 175 176 181 1 181 185 182 1 181 182 183 1 182 187 184 1 182 183 185 1 182 188 186 1 183 184 187 1 183 189 188 1 183 190 189 1 184 185 190 1 185 186 191 1 191 192 192 1 191 195 193 1 192 198 194 1 192 197 195 1 192 193 196 1 193 199 197 1 193 194 198 1 193 200 199 1 194 195 200 1 195 196 201 1 201 205 202 1 201 202 203 1 202 207 204 1 202 208 205 1 202 203 206 1 203 204 207 1 203 210 208 1 203 209 209 1 204 205 210 1 205 206 211 1 211 215 212 1 211 212 213 1 212 217 214 1 212 218 215 1 212 213 216 1 213 219 217 1 213 214 218 1 213 220 219 1 214 215 220 1 215 216 221 1 221 225 222 1 221 222 223 1 222 227 224 1 222 228 225 1 222 223 226 1 223 224 227 1 223 229 228 1 223 230 229 1 224 225 230 1 225 226 231 1 231 232 232 1 231 235 233 1 232 238 234 1 232 233 235 1 232 237 236 1 233 239 237 1 233 240 238 1 233 234 239 1 234 235 240 1 235 236 241 1 241 245 242 1 241 242 243 1 242 247 244 1 242 243 245 1 242 248 246 1 243 250 247 1 243 244 248 1 243 249 249 1 244 245 250 1 245 246 251 1 251 252 252 1 251 255 253 1 252 258 254 1 252 257 255 1 252 253 256 1 253 259 257 1 253 260 258 1 253 254 259 1 254 255 260 1 255 256 261 1 261 262 262 1 261 265 263 1 262 267 264 1 262 263 265 1 262 268 266 1 263 269 267 1 263 264 268 1 263 270 269 1 264 265 270 1 265 266 271 1 271 272 272 1 271 275 273 1 272 278 274 1 272 277 275 1 272 273 276 1 273 279 277 1 273 280 278 1 273 274 279 1 274 275 280 1 275 276 281 1 281 285 282 1 281 282 283 1 282 287 284 1 282 288 285 1 282 283 286 1 283 284 287 1 283 290 288 1 283 289 289 1 284 285 290 1 285 286 291 1 291 295 292 1 291 292 293 1 292 298 294 1 292 293 295 1 292 297 296 1 293 299 297 1 293 294 298 1 293 300 299 1 294 295 300 1 295 296 301 1 301 305 302 1 301 302 303 1 302 307 304 1 302 308 305 1 302 303 306 1 303 310 307 1 303 309 308 1 303 304 309 1 304 305 310 1 305 306 311 1 311 312 312 1 311 315 313 1 312 318 314 1 312 317 315 1 312 313 316 1 313 320 317 1 313 314 318 1 313 319 319 1 314 315 320 1 315 316 321 1 321 325 322 1 321 322 323 1 322 323 324 1 322 327 325 1 322 328 326 1 323 324 327 1 323 329 328 1 323 330 329 1 324 325 330 1 325 326 331 1 331 332 332 1 331 335 333 1 332 337 334 1 332 338 335 1 332 333 336 1 333 340 337 1 333 334 338 1 333 339 339 1 334 335 340 1 335 336 341 1 341 345 342 1 341 342 343 1 342 347 344 1 342 348 345 1 342 343 346 1 343 350 347 1 343 349 348 1 343 344 349 1 344 345 350 1 345 346 351 1 351 352 352 1 351 355 353 1 352 358 354 1 352 353 355 1 352 357 356 1 353 359 357 1 353 354 358 1 353 360 359 1 354 355 360 1 355 356 361 1 361 365 362 1 361 362 363 1 362 367 364 1 362 363 365 1 362 368 366 1 363 370 367 1 363 364 368 1 363 369 369 1 364 365 370 1 365 366 371 1 371 372 372 1 371 375 373 1 372 377 374 1 372 373 375 1 372 378 376 1 373 379 377 1 373 380 378 1 373 374 379 1 374 375 380 1 375 376 381 1 381 382 382 1 381 385 383 1 382 383 384 1 382 388 385 1 382 387 386 1 383 389 387 1 383 390 388 1 383 384 389 1 384 385 390 1 385 386 391 1 391 392 392 1 391 395 393 1 392 393 394 1 392 397 395 1 392 398 396 1 393 400 397 1 393 394 398 1 393 399 399 1 394 395 400 1 395 396 401 1 401 405 402 1 401 402 403 1 402 408 404 1 402 407 405 1 402 403 406 1 403 404 407 1 403 410 408 1 403 409 409 1 404 405 410 1 405 406 411 1 411 415 412 1 411 412 413 1 412 413 414 1 412 417 415 1 412 418 416 1 413 419 417 1 413 414 418 1 413 420 419 1 414 415 420 1 415 416 421 1 421 425 422 1 421 422 423 1 422 428 424 1 422 427 425 1 422 423 426 1 423 424 427 1 423 429 428 1 423 430 429 1 424 425 430 1 425 426 431 1 431 435 432 1 431 432 433 1 432 437 434 1 432 433 435 1 432 438 436 1 433 440 437 1 433 439 438 1 433 434 439 1 434 435 440 1 435 436 441 1 441 442 442 1 441 445 443 1 442 443 444 1 442 447 445 1 442 448 446 1 443 450 447 1 443 444 448 1 443 449 449 1 444 445 450 1 445 446 451 1 451 452 452 1 451 455 453 1 452 458 454 1 452 457 455 1 452 453 456 1 453 459 457 1 453 454 458 1 453 460 459 1 454 455 460 1 455 456 461 1 461 465 462 1 461 462 463 1 462 468 464 1 462 467 465 1 462 463 466 1 463 469 467 1 463 470 468 1 463 464 469 1 464 465 470 1 465 466 471 1 471 475 472 1 471 472 473 1 472 478 474 1 472 473 475 1 472 477 476 1 473 480 477 1 473 479 478 1 473 474 479 1 474 475 480 1 475 476 481 1 481 485 482 1 481 482 483 1 482 483 484 1 482 488 485 1 482 487 486 1 483 484 487 1 483 489 488 1 483 490 489 1 484 485 490 1 485 486 491 1 491 495 492 1 491 492 493 1 492 497 494 1 492 493 495 1 492 498 496 1 493 500 497 1 493 494 498 1 493 499 499 1 494 495 500 1 495 496 501 1 501 505 502 1 501 502 503 1 502 508 504 1 502 507 505 1 502 503 506 1 503 509 507 1 503 510 508 1 503 504 509 1 504 505 510 1 505 506 511 1 511 515 512 1 511 512 513 1 512 513 514 1 512 518 515 1 512 517 516 1 513 514 517 1 513 520 518 1 513 519 519 1 514 515 520 1 515 516 521 1 521 522 522 1 521 525 523 1 522 523 524 1 522 527 525 1 522 528 526 1 523 524 527 1 523 530 528 1 523 529 529 1 524 525 530 1 525 526 531 1 531 535 532 1 531 532 533 1 532 537 534 1 532 533 535 1 532 538 536 1 533 534 537 1 533 540 538 1 533 539 539 1 534 535 540 1 535 536 541 1 541 545 542 1 541 542 543 1 542 543 544 1 542 547 545 1 542 548 546 1 543 550 547 1 543 544 548 1 543 549 549 1 544 545 550 1 545 546 551 1 551 555 552 1 551 552 553 1 552 558 554 1 552 553 555 1 552 557 556 1 553 554 557 1 553 559 558 1 553 560 559 1 554 555 560 1 555 556 561 1 561 565 562 1 561 562 563 1 562 568 564 1 562 563 565 1 562 567 566 1 563 564 567 1 563 570 568 1 563 569 569 1 564 565 570 1 565 566 571 1 571 572 572 1 571 575 573 1 572 578 574 1 572 573 575 1 572 577 576 1 573 579 577 1 573 580 578 1 573 574 579 1 574 575 580 1 575 576 581 1 581 582 582 1 581 585 583 1 582 587 584 1 582 588 585 1 582 583 586 1 583 584 587 1 583 589 588 1 583 590 589 1 584 585 590 1 585 586 591 1 591 595 592 1 591 592 593 1 592 598 594 1 592 597 595 1 592 593 596 1 593 599 597 1 593 594 598 1 593 600 599 1 594 595 600 1 595 596 601 1 601 602 602 1 601 605 603 1 602 608 604 1 602 603 605 1 602 607 606 1 603 609 607 1 603 610 608 1 603 604 609 1 604 605 610 1 605 606 611 1 611 615 612 1 611 612 613 1 612 613 614 1 612 617 615 1 612 618 616 1 613 614 617 1 613 619 618 1 613 620 619 1 614 615 620 1 615 616 621 1 621 625 622 1 621 622 623 1 622 627 624 1 622 623 625 1 622 628 626 1 623 624 627 1 623 630 628 1 623 629 629 1 624 625 630 1 625 626 631 1 631 635 632 1 631 632 633 1 632 633 634 1 632 638 635 1 632 637 636 1 633 639 637 1 633 640 638 1 633 634 639 1 634 635 640 1 635 636 641 1 641 642 642 1 641 645 643 1 642 647 644 1 642 643 645 1 642 648 646 1 643 649 647 1 643 650 648 1 643 644 649 1 644 645 650 1 645 646 651 1 651 652 652 1 651 655 653 1 652 657 654 1 652 658 655 1 652 653 656 1 653 659 657 1 653 660 658 1 653 654 659 1 654 655 660 1 655 656 661 1 661 665 662 1 661 662 663 1 662 663 664 1 662 667 665 1 662 668 666 1 663 669 667 1 663 670 668 1 663 664 669 1 664 665 670 1 665 666 671 1 671 672 672 1 671 675 673 1 672 677 674 1 672 673 675 1 672 678 676 1 673 679 677 1 673 680 678 1 673 674 679 1 674 675 680 1 675 676 681 1 681 685 682 1 681 682 683 1 682 688 684 1 682 687 685 1 682 683 686 1 683 689 687 1 683 684 688 1 683 690 689 1 684 685 690 1 685 686 691 1 691 695 692 1 691 692 693 1 692 698 694 1 692 697 695 1 692 693 696 1 693 694 697 1 693 700 698 1 693 699 699 1 694 695 700 1 695 696 701 1 701 702 702 1 701 705 703 1 702 708 704 1 702 707 705 1 702 703 706 1 703 704 707 1 703 709 708 1 703 710 709 1 704 705 710 1 705 706 711 1 711 715 712 1 711 712 713 1 712 717 714 1 712 713 715 1 712 718 716 1 713 714 717 1 713 719 718 1 713 720 719 1 714 715 720 1 715 716 721 1 721 725 722 1 721 722 723 1 722 723 724 1 722 727 725 1 722 728 726 1 723 730 727 1 723 724 728 1 723 729 729 1 724 725 730 1 725 726 731 1 731 732 732 1 731 735 733 1 732 733 734 1 732 738 735 1 732 737 736 1 733 739 737 1 733 740 738 1 733 734 739 1 734 735 740 1 735 736 741 1 741 742 742 1 741 745 743 1 742 748 744 1 742 747 745 1 742 743 746 1 743 749 747 1 743 750 748 1 743 744 749 1 744 745 750 1 745 746 751 1 751 755 752 1 751 752 753 1 752 758 754 1 752 757 755 1 752 753 756 1 753 754 757 1 753 759 758 1 753 760 759 1 754 755 760 1 755 756 761 1 761 762 762 1 761 765 763 1 762 767 764 1 762 763 765 1 762 768 766 1 763 770 767 1 763 764 768 1 763 769 769 1 764 765 770 1 765 766 771 1 771 775 772 1 771 772 773 1 772 777 774 1 772 778 775 1 772 773 776 1 773 780 777 1 773 779 778 1 773 774 779 1 774 775 780 1 775 776 781 1 781 782 782 1 781 785 783 1 782 788 784 1 782 783 785 1 782 787 786 1 783 789 787 1 783 790 788 1 783 784 789 1 784 785 790 1 785 786 791 1 791 792 792 1 791 795 793 1 792 797 794 1 792 793 795 1 792 798 796 1 793 794 797 1 793 799 798 1 793 800 799 1 794 795 800 1 795 796 801 1 801 802 802 1 801 805 803 1 802 807 804 1 802 808 805 1 802 803 806 1 803 809 807 1 803 804 808 1 803 810 809 1 804 805 810 1 805 806 811 1 811 815 812 1 811 812 813 1 812 817 814 1 812 813 815 1 812 818 816 1 813 814 817 1 813 820 818 1 813 819 819 1 814 815 820 1 815 816 821 1 821 825 822 1 821 822 823 1 822 823 824 1 822 827 825 1 822 828 826 1 823 824 827 1 823 829 828 1 823 830 829 1 824 825 830 1 825 826 831 1 831 835 832 1 831 832 833 1 832 833 834 1 832 837 835 1 832 838 836 1 833 834 837 1 833 839 838 1 833 840 839 1 834 835 840 1 835 836 841 1 841 845 842 1 841 842 843 1 842 848 844 1 842 847 845 1 842 843 846 1 843 849 847 1 843 850 848 1 843 844 849 1 844 845 850 1 845 846 851 1 851 855 852 1 851 852 853 1 852 857 854 1 852 858 855 1 852 853 856 1 853 860 857 1 853 854 858 1 853 859 859 1 854 855 860 1 855 856 861 1 861 865 862 1 861 862 863 1 862 867 864 1 862 868 865 1 862 863 866 1 863 864 867 1 863 869 868 1 863 870 869 1 864 865 870 1 865 866 871 1 871 872 872 1 871 875 873 1 872 877 874 1 872 873 875 1 872 878 876 1 873 880 877 1 873 879 878 1 873 874 879 1 874 875 880 1 875 876 881 1 881 882 882 1 881 885 883 1 882 887 884 1 882 883 885 1 882 888 886 1 883 889 887 1 883 890 888 1 883 884 889 1 884 885 890 1 885 886 891 1 891 892 892 1 891 895 893 1 892 898 894 1 892 893 895 1 892 897 896 1 893 899 897 1 893 900 898 1 893 894 899 1 894 895 900 1 895 896 901 1 901 905 902 1 901 902 903 1 902 907 904 1 902 903 905 1 902 908 906 1 903 904 907 1 903 910 908 1 903 909 909 1 904 905 910 1 905 906 911 1 911 915 912 1 911 912 913 1 912 917 914 1 912 918 915 1 912 913 916 1 913 920 917 1 913 914 918 1 913 919 919 1 914 915 920 1 915 916 921 1 921 922 922 1 921 925 923 1 922 927 924 1 922 928 925 1 922 923 926 1 923 930 927 1 923 929 928 1 923 924 929 1 924 925 930 1 925 926 931 1 931 935 932 1 931 932 933 1 932 937 934 1 932 938 935 1 932 933 936 1 933 934 937 1 933 940 938 1 933 939 939 1 934 935 940 1 935 936 941 1 941 945 942 1 941 942 943 1 942 947 944 1 942 948 945 1 942 943 946 1 943 944 947 1 943 949 948 1 943 950 949 1 944 945 950 1 945 946 951 1 951 955 952 1 951 952 953 1 952 958 954 1 952 953 955 1 952 957 956 1 953 954 957 1 953 959 958 1 953 960 959 1 954 955 960 1 955 956 961 1 961 962 962 1 961 965 963 1 962 963 964 1 962 967 965 1 962 968 966 1 963 969 967 1 963 970 968 1 963 964 969 1 964 965 970 1 965 966 971 1 971 975 972 1 971 972 973 1 972 973 974 1 972 978 975 1 972 977 976 1 973 979 977 1 973 980 978 1 973 974 979 1 974 975 980 1 975 976 981 1 981 985 982 1 981 982 983 1 982 988 984 1 982 983 985 1 982 987 986 1 983 989 987 1 983 984 988 1 983 990 989 1 984 985 990 1 985 986 991 1 991 992 992 1 991 995 993 1 992 997 994 1 992 998 995 1 992 993 996 1 993 999 997 1 993 1000 998 1 993 994 999 1 994 995 1000 1 995 996