1500 atoms 1000 bonds 500 angles 4 atom types 1 bond types 1 angle types 0.0 25.001720 xlo xhi 0.0 25.001720 ylo yhi 0.0 75.000000 zlo zhi Atoms 1 1 2 -1.1128 18.266100 15.820900 5.145370 2 1 1 0.5564 17.655899 15.163600 5.479670 3 1 1 0.5564 19.014400 15.314800 4.828990 4 2 2 -1.1128 18.959700 3.623450 9.255290 5 2 1 0.5564 19.077101 3.883580 8.341620 6 2 1 0.5564 18.012600 3.647700 9.391900 7 3 2 -1.1128 15.584000 0.656153 1.639420 8 3 1 0.5564 15.073900 24.965956 2.060410 9 3 1 0.5564 15.119100 0.833396 0.821701 10 4 2 -1.1128 23.337099 13.759200 8.103910 11 4 1 0.5564 22.548599 14.301800 8.115820 12 4 1 0.5564 23.566299 13.689200 7.177200 13 5 2 -1.1128 6.679680 19.440701 18.104700 14 5 1 0.5564 6.715560 19.400700 17.149000 15 5 1 0.5564 7.242520 18.723400 18.396200 16 6 2 -1.1128 15.181200 16.688000 1.925160 17 6 1 0.5564 16.118401 16.749599 2.110170 18 6 1 0.5564 15.020100 15.751400 1.811460 19 7 2 -1.1128 14.639800 15.388900 17.486500 20 7 1 0.5564 14.519200 14.624700 18.050200 21 7 1 0.5564 14.389000 16.132900 18.033899 22 8 2 -1.1128 12.538700 11.960400 24.299200 23 8 1 0.5564 11.824100 11.836300 24.923813 24 8 1 0.5564 12.128800 11.852500 23.441000 25 9 2 -1.1128 1.932000 4.667970 17.602200 26 9 1 0.5564 1.600340 4.588800 16.707800 27 9 1 0.5564 2.650010 4.036680 17.648600 28 10 2 -1.1128 7.941200 23.556999 11.699300 29 10 1 0.5564 8.246080 23.136900 12.503600 30 10 1 0.5564 7.174140 23.047400 11.438300 31 11 2 -1.1128 24.707800 6.685330 15.203700 32 11 1 0.5564 23.867399 6.545690 14.767300 33 11 1 0.5564 0.196738 5.879320 15.043100 34 12 2 -1.1128 22.304600 20.738199 10.909600 35 12 1 0.5564 23.226101 20.962200 10.779600 36 12 1 0.5564 22.317301 19.823000 11.189600 37 13 2 -1.1128 20.966700 4.878330 4.281630 38 13 1 0.5564 20.377300 5.357040 3.698830 39 13 1 0.5564 20.440701 4.699870 5.061180 40 14 2 -1.1128 0.195083 12.788400 1.157140 41 14 1 0.5564 0.837517 12.217700 0.735553 42 14 1 0.5564 0.229358 12.546000 2.082490 43 15 2 -1.1128 2.708420 23.404699 23.318600 44 15 1 0.5564 2.573340 22.754999 24.008400 45 15 1 0.5564 2.040310 24.070499 23.481899 46 16 2 -1.1128 22.279100 24.289801 13.675000 47 16 1 0.5564 22.219700 23.334801 13.701800 48 16 1 0.5564 22.306200 24.554399 14.594500 49 17 2 -1.1128 10.362900 16.260099 9.569750 50 17 1 0.5564 10.413800 17.103600 9.120190 51 17 1 0.5564 10.188600 15.627000 8.873240 52 18 2 -1.1128 22.893999 14.960300 21.974199 53 18 1 0.5564 22.342800 15.668600 22.306801 54 18 1 0.5564 22.821100 15.026300 21.022100 55 19 2 -1.1128 10.030300 14.203100 21.276100 56 19 1 0.5564 10.629000 13.512100 21.559500 57 19 1 0.5564 10.597500 14.952100 21.093500 58 20 2 -1.1128 15.444800 13.482400 21.786200 59 20 1 0.5564 15.671000 12.687000 22.268499 60 20 1 0.5564 16.287500 13.891400 21.589199 61 21 2 -1.1128 15.441100 24.414301 13.293200 62 21 1 0.5564 16.329700 24.058599 13.303000 63 21 1 0.5564 15.481900 0.143496 12.676500 64 22 2 -1.1128 9.967760 15.502700 17.921000 65 22 1 0.5564 9.560520 15.156700 17.126900 66 22 1 0.5564 10.634600 14.855400 18.150299 67 23 2 -1.1128 15.131700 11.080600 15.313900 68 23 1 0.5564 15.542900 11.211200 16.168301 69 23 1 0.5564 14.851600 10.165400 15.319700 70 24 2 -1.1128 3.967850 19.365900 18.471201 71 24 1 0.5564 4.920260 19.375200 18.375999 72 24 1 0.5564 3.820240 19.436399 19.414400 73 25 2 -1.1128 21.858000 9.690520 1.260770 74 25 1 0.5564 20.935499 9.810190 1.035060 75 25 1 0.5564 22.046301 8.781600 1.027020 76 26 2 -1.1128 0.230810 1.334360 7.838500 77 26 1 0.5564 24.907820 1.979770 7.210620 78 26 1 0.5564 0.440935 0.566756 7.306660 79 27 2 -1.1128 0.681062 12.192700 3.755630 80 27 1 0.5564 1.534700 12.595700 3.914030 81 27 1 0.5564 0.733194 11.341500 4.190300 82 28 2 -1.1128 24.205200 23.767000 2.300370 83 28 1 0.5564 23.384899 23.690701 1.813030 84 28 1 0.5564 23.933399 23.910101 3.206930 85 29 2 -1.1128 2.497540 7.429160 12.427400 86 29 1 0.5564 2.898580 8.130910 11.914600 87 29 1 0.5564 3.097460 6.689390 12.332200 88 30 2 -1.1128 15.235800 16.022600 9.069930 89 30 1 0.5564 15.745600 16.448400 8.380670 90 30 1 0.5564 15.677600 16.269300 9.882410 91 31 2 -1.1128 5.601040 13.967300 8.068610 92 31 1 0.5564 6.097540 13.787000 8.866860 93 31 1 0.5564 6.268760 14.126000 7.401360 94 32 2 -1.1128 1.382680 13.840100 20.603201 95 32 1 0.5564 1.027280 14.462400 21.237801 96 32 1 0.5564 2.015320 14.349200 20.096399 97 33 2 -1.1128 19.575199 18.576500 18.842199 98 33 1 0.5564 18.812901 19.143299 18.960400 99 33 1 0.5564 19.230900 17.688400 18.936899 100 34 2 -1.1128 6.102960 14.605100 15.433300 101 34 1 0.5564 6.007880 14.084800 14.635600 102 34 1 0.5564 7.042860 14.597300 15.614300 103 35 2 -1.1128 9.479670 9.846520 9.373530 104 35 1 0.5564 10.224000 9.369860 9.740890 105 35 1 0.5564 9.482650 9.616940 8.444280 106 36 2 -1.1128 7.135310 8.144250 19.162800 107 36 1 0.5564 6.449530 8.530690 19.707500 108 36 1 0.5564 7.264820 8.776220 18.455700 109 37 2 -1.1128 10.101200 14.688400 13.545700 110 37 1 0.5564 10.615400 14.070200 13.026400 111 37 1 0.5564 9.496420 15.084200 12.918200 112 38 2 -1.1128 18.325701 18.691000 8.669550 113 38 1 0.5564 18.056601 19.161100 9.458700 114 38 1 0.5564 18.832001 19.331200 8.169650 115 39 2 -1.1128 10.062600 20.442699 22.741899 116 39 1 0.5564 9.254230 20.853800 22.435600 117 39 1 0.5564 9.779760 19.840700 23.430300 118 40 2 -1.1128 22.854900 6.908960 7.687960 119 40 1 0.5564 23.762899 7.028580 7.966470 120 40 1 0.5564 22.333900 7.212000 8.431560 121 41 2 -1.1128 15.774100 18.928400 12.647200 122 41 1 0.5564 15.982700 18.074100 12.269200 123 41 1 0.5564 15.906500 18.813299 13.588200 124 42 2 -1.1128 11.918700 10.552300 6.482090 125 42 1 0.5564 11.169900 10.011200 6.732360 126 42 1 0.5564 11.529300 11.343200 6.109070 127 43 2 -1.1128 17.919300 16.759899 2.563240 128 43 1 0.5564 18.232700 16.055901 1.995470 129 43 1 0.5564 18.038900 16.423300 3.451280 130 44 2 -1.1128 21.905899 21.600800 13.561000 131 44 1 0.5564 22.091700 21.314199 12.666800 132 44 1 0.5564 22.700701 21.389400 14.050700 133 45 2 -1.1128 9.856150 14.163500 7.773720 134 45 1 0.5564 9.735340 13.470400 8.422800 135 45 1 0.5564 10.321600 13.738900 7.053090 136 46 2 -1.1128 21.007500 15.303500 8.081460 137 46 1 0.5564 20.960600 15.794800 7.261350 138 46 1 0.5564 20.261000 14.705300 8.045820 139 47 2 -1.1128 22.309099 6.858830 18.632099 140 47 1 0.5564 22.539499 5.958320 18.403500 141 47 1 0.5564 22.970301 7.394380 18.193600 142 48 2 -1.1128 11.736100 8.583330 10.351100 143 48 1 0.5564 12.249800 9.328310 10.663000 144 48 1 0.5564 12.371600 8.023540 9.904940 145 49 2 -1.1128 8.754110 11.751000 17.052601 146 49 1 0.5564 8.771730 12.069000 17.955299 147 49 1 0.5564 8.053740 11.098700 17.041599 148 50 2 -1.1128 8.747640 14.210000 15.876000 149 50 1 0.5564 8.780090 13.288400 16.132500 150 50 1 0.5564 9.175580 14.236200 15.020200 151 51 2 -1.1128 18.146900 2.113370 22.451300 152 51 1 0.5564 18.391701 2.119800 23.376600 153 51 1 0.5564 17.794701 2.988730 22.290100 154 52 2 -1.1128 2.022240 2.890170 23.470600 155 52 1 0.5564 2.620650 2.563320 22.798800 156 52 1 0.5564 1.522940 3.579360 23.032400 157 53 2 -1.1128 19.778799 0.994970 10.252500 158 53 1 0.5564 19.700899 1.898160 9.945290 159 53 1 0.5564 18.895000 0.636647 10.171100 160 54 2 -1.1128 10.617900 11.407900 1.263900 161 54 1 0.5564 9.879620 11.231900 0.680638 162 54 1 0.5564 10.268800 12.014800 1.916590 163 55 2 -1.1128 9.590490 5.783780 3.661700 164 55 1 0.5564 8.978090 5.332450 3.080760 165 55 1 0.5564 9.352370 6.708120 3.590020 166 56 2 -1.1128 17.851101 14.308300 15.082500 167 56 1 0.5564 17.167700 14.274500 14.413100 168 56 1 0.5564 17.556801 14.985200 15.692000 169 57 2 -1.1128 15.264600 1.415120 5.888060 170 57 1 0.5564 16.102100 0.999344 6.092880 171 57 1 0.5564 14.611600 0.736044 6.057780 172 58 2 -1.1128 14.435100 8.824470 21.105801 173 58 1 0.5564 15.357500 8.988080 20.909201 174 58 1 0.5564 13.977300 9.593320 20.766001 175 59 2 -1.1128 4.373420 6.616580 7.952720 176 59 1 0.5564 4.856190 6.456640 7.141800 177 59 1 0.5564 3.532110 6.179340 7.821370 178 60 2 -1.1128 22.924000 8.329700 12.045200 179 60 1 0.5564 22.561501 7.740850 12.707100 180 60 1 0.5564 22.893499 9.195670 12.451900 181 61 2 -1.1128 12.455900 4.325690 21.062000 182 61 1 0.5564 12.807400 4.192340 21.942301 183 61 1 0.5564 12.917300 5.097400 20.733700 184 62 2 -1.1128 15.589900 9.700230 6.641670 185 62 1 0.5564 15.185600 10.175000 7.367830 186 62 1 0.5564 14.891800 9.139570 6.303210 187 63 2 -1.1128 2.658910 21.385799 25.272722 188 63 1 0.5564 2.362440 20.534300 24.951235 189 63 1 0.5564 2.140580 21.537701 26.062981 190 64 2 -1.1128 17.332899 20.222200 19.143700 191 64 1 0.5564 17.687799 20.796200 19.822500 192 64 1 0.5564 16.560499 19.824400 19.545601 193 65 2 -1.1128 0.156238 6.896410 11.095800 194 65 1 0.5564 0.937667 7.111920 11.604800 195 65 1 0.5564 24.458401 7.408410 11.501600 196 66 2 -1.1128 13.119800 2.618550 14.741700 197 66 1 0.5564 13.520400 1.824640 15.095900 198 66 1 0.5564 12.293800 2.320960 14.360300 199 67 2 -1.1128 22.009701 23.933800 0.835019 200 67 1 0.5564 22.036400 23.243000 0.172918 201 67 1 0.5564 21.268400 23.701599 1.394300 202 68 2 -1.1128 21.336399 7.702680 9.840860 203 68 1 0.5564 20.639400 7.114430 10.131400 204 68 1 0.5564 21.787600 7.956260 10.646100 205 69 2 -1.1128 15.902800 0.621070 21.918400 206 69 1 0.5564 16.167801 24.703600 21.950199 207 69 1 0.5564 16.709400 1.109220 22.083700 208 70 2 -1.1128 18.231300 4.292510 1.193990 209 70 1 0.5564 17.913099 4.791590 0.441706 210 70 1 0.5564 17.656799 4.551880 1.914370 211 71 2 -1.1128 11.818200 16.765400 14.176300 212 71 1 0.5564 11.685400 17.014099 15.091000 213 71 1 0.5564 11.181600 16.067200 14.022600 214 72 2 -1.1128 7.604610 14.425700 6.155980 215 72 1 0.5564 8.358530 14.282800 6.728190 216 72 1 0.5564 7.531050 15.377700 6.089160 217 73 2 -1.1128 21.108500 4.638610 12.406700 218 73 1 0.5564 21.534201 4.196530 11.672100 219 73 1 0.5564 20.721399 3.930410 12.921300 220 74 2 -1.1128 22.549400 4.219790 18.228100 221 74 1 0.5564 22.492399 3.609310 17.493000 222 74 1 0.5564 23.377100 4.002300 18.656900 223 75 2 -1.1128 17.976101 24.496000 1.101000 224 75 1 0.5564 18.417700 0.166841 0.582437 225 75 1 0.5564 17.156200 24.905653 1.376970 226 76 2 -1.1128 12.467100 3.421800 3.369490 227 76 1 0.5564 12.300600 3.812630 2.511710 228 76 1 0.5564 13.395800 3.190880 3.351850 229 77 2 -1.1128 16.795799 18.470100 15.159500 230 77 1 0.5564 16.690001 19.304899 15.615700 231 77 1 0.5564 17.690100 18.494301 14.819000 232 78 2 -1.1128 3.322470 19.559299 21.128901 233 78 1 0.5564 2.900570 20.417400 21.085300 234 78 1 0.5564 2.660410 18.985701 21.514799 235 79 2 -1.1128 16.104601 11.500400 23.654600 236 79 1 0.5564 16.554399 11.958400 24.364500 237 79 1 0.5564 15.474500 10.931700 24.097099 238 80 2 -1.1128 0.525464 15.362200 22.693300 239 80 1 0.5564 24.597099 15.367500 22.467400 240 80 1 0.5564 0.540075 15.381900 23.650200 241 81 2 -1.1128 3.764470 2.652900 17.870199 242 81 1 0.5564 4.085220 2.213350 17.082701 243 81 1 0.5564 4.553560 2.986770 18.297001 244 82 2 -1.1128 7.108810 13.601000 10.485200 245 82 1 0.5564 7.922160 13.107100 10.381500 246 82 1 0.5564 6.764220 13.320700 11.333100 247 83 2 -1.1128 17.573099 3.235240 14.847400 248 83 1 0.5564 18.473101 3.017560 14.604600 249 83 1 0.5564 17.521200 3.033980 15.781700 250 84 2 -1.1128 21.589500 1.521170 0.157622 251 84 1 0.5564 22.255301 2.081700 0.556035 252 84 1 0.5564 21.841400 0.632830 0.409812 253 85 2 -1.1128 6.713520 16.624701 1.770130 254 85 1 0.5564 6.635330 17.393700 1.205430 255 85 1 0.5564 6.530890 15.883400 1.192790 256 86 2 -1.1128 2.758450 23.570700 4.450860 257 86 1 0.5564 3.540350 23.701700 4.987230 258 86 1 0.5564 2.745920 24.321600 3.857390 259 87 2 -1.1128 9.732830 2.610330 18.338600 260 87 1 0.5564 10.622500 2.306210 18.518101 261 87 1 0.5564 9.586060 3.311270 18.973700 262 88 2 -1.1128 7.572060 1.256830 19.314199 263 88 1 0.5564 8.383570 1.616290 18.955700 264 88 1 0.5564 6.953410 1.986720 19.286400 265 89 2 -1.1128 20.076401 14.788700 13.599500 266 89 1 0.5564 19.340500 14.609600 14.184800 267 89 1 0.5564 20.731400 15.206700 14.158500 268 90 2 -1.1128 18.472500 12.026700 16.222500 269 90 1 0.5564 18.246099 12.859300 15.808200 270 90 1 0.5564 18.568501 11.414000 15.493300 271 91 2 -1.1128 19.533400 20.654699 7.223240 272 91 1 0.5564 18.827801 21.212500 6.895770 273 91 1 0.5564 19.951900 20.309299 6.434700 274 92 2 -1.1128 18.961500 5.580740 20.379000 275 92 1 0.5564 18.668400 6.245700 19.756001 276 92 1 0.5564 19.792400 5.916560 20.715300 277 93 2 -1.1128 23.707500 11.079500 9.248550 278 93 1 0.5564 24.316299 10.672800 8.631890 279 93 1 0.5564 23.570200 11.961800 8.903750 280 94 2 -1.1128 12.289400 6.043050 4.130210 281 94 1 0.5564 11.346900 6.070750 3.965410 282 94 1 0.5564 12.523800 5.120600 4.028410 283 95 2 -1.1128 7.316570 2.005370 3.997170 284 95 1 0.5564 7.102080 1.072530 4.003780 285 95 1 0.5564 7.977320 2.104540 4.682590 286 96 2 -1.1128 23.533199 2.929090 1.399280 287 96 1 0.5564 24.169800 2.219480 1.313800 288 96 1 0.5564 23.216600 2.860290 2.300000 289 97 2 -1.1128 13.933900 7.622460 5.904340 290 97 1 0.5564 14.699200 7.061070 5.779820 291 97 1 0.5564 13.249200 7.216050 5.373180 292 98 2 -1.1128 1.146440 17.971399 6.673170 293 98 1 0.5564 0.244093 18.050501 6.982620 294 98 1 0.5564 1.412060 17.088699 6.930920 295 99 2 -1.1128 17.318501 12.936800 0.704320 296 99 1 0.5564 17.848301 13.691700 0.448000 297 99 1 0.5564 17.703600 12.642500 1.529740 298 100 2 -1.1128 8.979330 22.621599 14.081800 299 100 1 0.5564 8.251840 22.902100 14.637100 300 100 1 0.5564 8.979220 21.666800 14.150400 301 101 2 -1.1128 16.731800 22.283400 24.944555 302 101 1 0.5564 17.252100 22.984800 25.336319 303 101 1 0.5564 16.483500 22.620800 24.083900 304 102 2 -1.1128 21.819300 7.489190 5.168750 305 102 1 0.5564 22.092501 7.375550 6.079080 306 102 1 0.5564 21.648800 6.600530 4.856650 307 103 2 -1.1128 22.299500 20.661600 17.148600 308 103 1 0.5564 21.808500 19.847799 17.034800 309 103 1 0.5564 22.996401 20.614901 16.494101 310 104 2 -1.1128 0.837747 21.963400 8.075940 311 104 1 0.5564 0.494941 21.997700 8.968990 312 104 1 0.5564 1.502880 21.275400 8.100460 313 105 2 -1.1128 20.582500 12.200200 12.760300 314 105 1 0.5564 19.954800 11.687600 13.269700 315 105 1 0.5564 20.378700 13.110600 12.974300 316 106 2 -1.1128 6.263170 2.218830 9.462800 317 106 1 0.5564 6.169750 3.169740 9.519990 318 106 1 0.5564 7.113890 2.085990 9.044630 319 107 2 -1.1128 16.204800 3.602670 9.555830 320 107 1 0.5564 15.903300 4.451350 9.879900 321 107 1 0.5564 15.883800 2.971860 10.200200 322 108 2 -1.1128 0.753628 17.483801 4.110590 323 108 1 0.5564 1.541760 17.048100 3.786210 324 108 1 0.5564 0.919701 17.616600 5.043870 325 109 2 -1.1128 20.191299 2.742240 14.083000 326 109 1 0.5564 20.132000 1.860810 13.714500 327 109 1 0.5564 20.917801 2.694190 14.704400 328 110 2 -1.1128 8.493970 15.767300 11.588300 329 110 1 0.5564 9.136830 16.093100 10.958300 330 110 1 0.5564 8.075340 15.029800 11.144300 331 111 2 -1.1128 2.794000 0.624840 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