1 630 Dimethyl Ether (20.01 Ang Cube, 70 Molecules, bp=248.2K) 2 1 O 10.214211 -0.486117 -1.560278 58 2 3 3 2 C 10.187837 -1.783053 -0.967860 59 1 7 8 9 4 3 C 9.196762 -0.342139 -2.538614 59 1 4 5 6 5 4 H 8.890943 0.727973 -2.538913 60 3 6 5 H 9.574969 -0.513498 -3.555200 60 3 7 6 H 8.191298 -0.947698 -2.293240 60 3 8 7 H 11.042334 -1.888498 -0.248923 60 2 9 8 H 9.318329 -1.921231 -0.327946 60 2 10 9 H 10.219554 -2.539544 -1.768624 60 2 11 10 O -0.703020 8.133593 -9.440496 58 11 12 12 11 C 0.656968 8.629523 -9.370378 59 10 16 17 18 13 12 C -1.662765 8.840683 -8.660273 59 10 13 14 15 14 13 H -1.427730 8.925019 -7.581986 60 12 15 14 H -1.774007 9.846439 -9.076497 60 12 16 15 H -2.680072 8.318533 -8.662465 60 12 17 16 H 1.203217 8.378045 -8.400798 60 11 18 17 H 1.269423 8.165910 -10.150282 60 11 19 18 H 0.648752 9.771174 -9.522283 60 11 20 19 O -6.320913 4.649769 2.968055 58 20 21 21 20 C -6.582842 5.992734 2.977718 59 19 25 26 27 22 21 C -6.312111 4.140506 1.620556 59 19 22 23 24 23 22 H -6.159430 3.048095 1.762677 60 21 24 23 H -7.222500 4.335734 0.981297 60 21 25 24 H -5.424917 4.532655 1.074306 60 21 26 25 H -6.714400 6.376392 4.010793 60 20 27 26 H -5.774024 6.575386 2.420544 60 20 28 27 H -7.595623 6.291605 2.474926 60 20 29 28 O -1.748554 3.270446 3.617815 58 29 30 30 29 C -1.851153 1.881922 3.327781 59 28 34 35 36 31 30 C -2.884410 3.807600 4.327838 59 28 31 32 33 32 31 H -2.636677 4.847985 4.750542 60 30 33 32 H -3.691621 3.863410 3.563301 60 30 34 33 H -3.103376 3.145824 5.178216 60 30 35 34 H -1.040966 1.561986 2.620456 60 29 36 35 H -1.634593 1.267689 4.263303 60 29 37 36 H -2.787344 1.592779 2.816823 60 29 38 37 O -2.937581 3.932398 -1.053977 58 38 39 39 38 C -2.473583 4.559814 0.123650 59 37 43 44 45 40 39 C -3.324690 4.956353 -1.972460 59 37 40 41 42 41 40 H -2.495223 5.683588 -2.100443 60 39 42 41 H -3.514194 4.456130 -2.986186 60 39 43 42 H -4.287469 5.378383 -1.622802 60 39 44 43 H -3.267359 5.171150 0.679510 60 38 45 44 H -2.212717 3.762230 0.820063 60 38 46 45 H -1.485782 5.120460 -0.045458 60 38 47 46 O 7.934170 8.378931 6.483257 58 47 48 48 47 C 6.870696 9.298616 6.133257 59 46 52 53 54 49 48 C 7.861673 8.014640 7.892088 59 46 49 50 51 50 49 H 8.324761 7.039736 8.001761 60 48 51 50 H 8.251531 8.813041 8.569644 60 48 52 51 H 6.782664 7.918879 8.100350 60 48 53 52 H 7.141830 9.637735 5.085004 60 47 54 53 H 5.947080 8.707950 5.974020 60 47 55 54 H 6.734045 10.159358 6.815189 60 47 56 55 O 7.196757 -7.895786 0.624000 58 56 57 57 56 C 7.074768 -8.216468 1.997860 59 55 61 62 63 58 57 C 6.920189 -9.004557 -0.203666 59 55 58 59 60 59 58 H 5.775177 -9.352876 -0.116929 60 57 60 59 H 7.180125 -8.718912 -1.243534 60 57 61 60 H 7.596668 -9.899976 -0.005952 60 57 62 61 H 7.326947 -7.344357 2.669565 60 56 63 62 H 6.017645 -8.392578 2.302898 60 56 64 63 H 7.769939 -9.029438 2.308065 60 56 65 64 O -3.564071 -8.635979 1.141950 58 65 66 66 65 C -4.648613 -9.491571 0.917694 59 64 70 71 72 67 66 C -3.073592 -8.855538 2.463925 59 64 67 68 69 68 67 H -3.918698 -8.843172 3.206836 60 66 69 68 H -2.493033 -9.771786 2.645220 60 66 70 69 H -2.437396 -7.965171 2.720453 60 66 71 70 H -5.515568 -9.258953 1.576688 60 65 72 71 H -4.967593 -9.534726 -0.215544 60 65 73 72 H -4.325565 -10.500514 1.207114 60 65 74 73 O 2.138450 -7.942884 6.155288 58 74 75 75 74 C 1.336399 -7.015360 5.373736 59 73 79 80 81 76 75 C 1.623429 -8.011245 7.554630 59 73 76 77 78 77 76 H 0.565504 -8.421060 7.517641 60 75 78 77 H 2.225438 -8.696025 8.154316 60 75 79 78 H 1.616221 -7.046987 8.035408 60 75 80 79 H 0.294905 -6.991603 5.737029 60 74 81 80 H 1.853692 -6.040092 5.470293 60 74 82 81 H 1.402181 -7.304055 4.312377 60 74 83 82 O -0.773299 8.631768 3.196209 58 83 84 84 83 C -0.324806 9.008187 4.453154 59 82 88 89 90 85 84 C -0.885849 7.228258 2.853968 59 82 85 86 87 86 85 H -1.247540 7.159743 1.795424 60 84 87 86 H 0.078328 6.709078 2.951589 60 84 88 87 H -1.707097 6.677477 3.481871 60 84 89 88 H 0.769300 8.781139 4.598727 60 83 90 89 H -0.438313 10.132548 4.637703 60 83 91 90 H -1.050550 8.628217 5.223633 60 83 92 91 O -6.369963 -8.671393 3.907300 58 92 93 93 92 C -6.811530 -7.320203 3.629236 59 91 97 98 99 94 93 C -7.439444 -9.558757 3.925079 59 91 94 95 96 95 94 H -7.035645 -10.592261 4.021604 60 93 96 95 H -8.273182 -9.351817 4.634438 60 93 97 96 H -7.967745 -9.466718 2.932230 60 93 98 97 H -7.223213 -7.274513 2.566820 60 92 99 98 H -7.559491 -7.068182 4.409752 60 92 100 99 H -5.903026 -6.637147 3.610228 60 92 101 100 O -3.767623 -0.081906 -0.246305 58 101 102 102 101 C -5.188741 0.106429 -0.120319 59 100 106 107 108 103 102 C -3.027152 0.986526 -0.781157 59 100 103 104 105 104 103 H -3.053264 1.801506 -0.050881 60 102 105 104 H -1.950402 0.649226 -0.825030 60 102 106 105 H -3.338247 1.357772 -1.826455 60 102 107 106 H -5.340818 1.159258 0.181513 60 101 108 107 H -5.655813 -0.024323 -1.078998 60 101 109 108 H -5.462030 -0.594458 0.668356 60 101 110 109 O 2.100871 3.940966 4.668966 58 110 111 111 110 C 0.758223 4.453829 4.629565 59 109 115 116 117 112 111 C 2.943425 4.677794 3.835110 59 109 112 113 114 113 112 H 2.504840 4.574157 2.756658 60 111 114 113 H 3.026543 5.686330 4.174237 60 111 115 114 H 3.899556 4.245604 3.795406 60 111 116 115 H 0.785016 5.516128 4.963520 60 110 117 116 H 0.286240 4.399389 3.684146 60 110 118 117 H 0.030775 4.040269 5.307816 60 110 119 118 O -6.835859 -4.619634 6.416571 58 119 120 120 119 C -6.499197 -4.898645 7.761098 59 118 124 125 126 121 120 C -8.205257 -4.631079 6.142611 59 118 121 122 123 122 121 H -8.659291 -5.682733 6.238029 60 120 123 122 H -8.690142 -3.982844 6.883187 60 120 124 123 H -8.467324 -4.397292 5.045476 60 120 125 124 H -7.147654 -4.271581 8.442532 60 119 126 125 H -6.776312 -5.910214 7.918384 60 119 127 126 H -5.442382 -4.658182 8.041465 60 119 128 127 O 9.090728 7.879930 -2.778747 58 128 129 129 128 C 9.428976 7.594153 -4.123547 59 127 133 134 135 130 129 C 8.525361 6.758924 -2.074279 59 127 130 131 132 131 130 H 8.182599 7.122241 -1.058882 60 129 132 131 H 7.587198 6.444575 -2.561106 60 129 133 132 H 9.313564 5.956106 -1.950833 60 129 134 133 H 10.029162 8.521602 -4.534628 60 128 135 134 H 10.040939 6.721599 -4.320689 60 128 136 135 H 8.530889 7.600591 -4.720654 60 128 137 136 O -1.881320 0.164335 -9.835235 58 137 138 138 137 C -2.113166 0.418301 -8.451959 59 136 142 143 144 139 138 C -0.607531 0.660688 -10.222084 59 136 139 140 141 140 139 H -0.357207 1.618080 -9.820406 60 138 141 140 H 0.188132 -0.043903 -9.990856 60 138 142 141 H -0.619656 0.828483 -11.304657 60 138 143 142 H -2.959512 -0.164831 -8.103975 60 137 144 143 H -1.282873 -0.061046 -7.892925 60 137 145 144 H -2.171442 1.500183 -8.207374 60 137 146 145 O 1.327764 4.749558 -3.217356 58 146 147 147 146 C 0.426353 4.440705 -2.167189 59 145 151 152 153 148 147 C 1.814237 3.654869 -3.939404 59 145 148 149 150 149 148 H 2.229937 2.846284 -3.280607 60 147 150 149 H 1.050310 3.280054 -4.570895 60 147 151 150 H 2.610683 3.969513 -4.633929 60 147 152 151 H 1.087432 4.394078 -1.221773 60 146 153 152 H -0.161416 5.311572 -1.949968 60 146 154 153 H -0.232377 3.637637 -2.448667 60 146 155 154 O -7.362152 1.355280 5.937911 58 155 156 156 155 C -6.739533 2.502273 6.487561 59 154 160 161 162 157 156 C -7.217807 1.137423 4.537079 59 154 157 158 159 158 157 H -7.637750 0.163325 4.318227 60 156 159 158 H -7.783294 1.959311 4.006614 60 156 160 159 H -6.157251 1.113328 4.338256 60 156 161 160 H -5.882310 2.828616 5.874928 60 155 162 161 H -7.499685 3.343904 6.351310 60 155 163 162 H -6.532280 2.330658 7.594772 60 155 164 163 O 4.123323 8.229815 -2.763434 58 164 165 165 164 C 5.408187 8.693050 -2.460118 59 163 169 170 171 166 165 C 3.844441 6.949192 -2.223330 59 163 166 167 168 167 166 H 3.806641 6.961168 -1.117246 60 165 168 167 H 2.887955 6.545388 -2.556141 60 165 169 168 H 4.659745 6.210305 -2.493815 60 165 170 169 H 5.363133 9.776891 -2.637938 60 164 171 170 H 5.885506 8.333361 -1.536345 60 164 172 171 H 6.120261 8.367279 -3.274184 60 164 173 172 O -9.004223 -7.848334 -1.328913 58 173 174 174 173 C -9.457670 -7.696991 -2.677248 59 172 178 179 180 175 174 C -7.625151 -7.385980 -1.194825 59 172 175 176 177 176 175 H -6.952180 -7.779745 -1.982706 60 174 177 176 H -7.603341 -6.274740 -1.435177 60 174 178 177 H -7.315830 -7.513957 -0.145981 60 174 179 178 H -10.442763 -8.093799 -2.818172 60 173 180 179 H -9.442143 -6.671468 -2.958945 60 173 181 180 H -8.793819 -8.217648 -3.349763 60 173 182 181 O 6.833422 5.287968 2.445158 58 182 183 183 182 C 6.115366 4.316501 1.643531 59 181 187 188 189 184 183 C 6.238794 6.557143 2.660760 59 181 184 185 186 185 184 H 5.168482 6.348222 3.005320 60 183 186 185 H 6.833493 7.027249 3.463586 60 183 187 186 H 6.314131 7.281932 1.786306 60 183 188 187 H 5.849045 4.814410 0.635103 60 182 189 188 H 6.842618 3.487189 1.516850 60 182 190 189 H 5.293090 3.878827 2.194485 60 182 191 190 O -4.205923 -6.463584 -3.234892 58 191 192 192 191 C -4.679482 -5.660220 -4.272429 59 190 196 197 198 193 192 C -3.253960 -5.897342 -2.387578 59 190 193 194 195 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59 253 259 260 261 256 255 C 1.148068 -3.320652 -1.134725 59 253 256 257 258 257 256 H 0.106680 -3.077432 -0.913534 60 255 258 257 H 1.207348 -3.592570 -2.175997 60 255 259 258 H 1.452047 -4.108310 -0.429524 60 255 260 259 H 1.587979 -1.385434 -2.783980 60 254 261 260 H 0.822978 -0.572503 -1.321602 60 254 262 261 H 2.604115 -0.381984 -1.706136 60 254 263 262 O 2.244440 2.366754 0.558839 58 263 264 264 263 C 3.393808 1.528830 0.801309 59 262 268 269 270 265 264 C 1.114826 1.642267 1.093002 59 262 265 266 267 266 265 H 0.200552 2.015343 0.607937 60 264 267 266 H 1.209167 0.541601 0.873633 60 264 268 267 H 1.070916 1.893116 2.182574 60 264 269 268 H 4.300021 2.193552 0.538214 60 263 270 269 H 3.521054 1.313758 1.853618 60 263 271 270 H 3.518194 0.575988 0.278442 60 263 272 271 O 9.574341 -4.002153 0.963314 58 272 273 273 272 C 10.514693 -4.999128 0.611598 59 271 277 278 279 274 273 C 8.669207 -4.479927 1.999358 59 271 274 275 276 275 274 H 7.945848 -5.174417 1.598571 60 273 276 275 H 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60 290 297 296 H -2.829504 5.257909 -8.463587 60 290 298 297 H -3.397383 3.468378 -8.508438 60 290 299 298 O -6.841295 -2.790034 -4.456151 58 299 300 300 299 C -8.260356 -3.039869 -4.601463 59 298 304 305 306 301 300 C -6.425180 -2.167023 -3.245105 59 298 301 302 303 302 301 H -6.671871 -2.891087 -2.386686 60 300 303 302 H -5.341190 -1.987897 -3.309180 60 300 304 303 H -6.983720 -1.232707 -3.005694 60 300 305 304 H -8.508603 -3.253555 -5.705933 60 299 306 305 H -8.577408 -3.765552 -3.887454 60 299 307 306 H -8.810922 -2.121403 -4.389999 60 299 308 307 O 9.031186 -4.378519 9.412176 58 308 309 309 308 C 8.300264 -5.129513 8.471664 59 307 313 314 315 310 309 C 8.987484 -3.010295 8.999677 59 307 310 311 312 311 310 H 9.701824 -2.429020 9.602708 60 309 312 311 H 9.226423 -2.812009 7.951463 60 309 313 312 H 7.938345 -2.624416 9.261685 60 309 314 313 H 7.299139 -4.645551 8.261180 60 308 315 314 H 8.824889 -5.253288 7.519116 60 308 316 315 H 8.037074 -6.093037 8.861650 60 308 317 316 O 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