TITLE Equilibration simulation of MOH, at constant pressure 21-5-2001 END POSITION # first 24 chars ignored 1 MOH C1 1 2.008535169 3.056258673 2.971920703 1 MOH O1 2 2.104520125 3.038186890 3.076369078 1 MOH H1 3 2.068126360 2.961147293 3.128717806 1 MOH C1 4 0.005100762 3.118781413 2.277700302 1 MOH O1 5 -0.077350723 3.052668789 2.374037100 1 MOH H1 6 -0.047506006 3.042167696 2.468900295 1 MOH C1 7 0.456960787 2.617679051 1.405952881 1 MOH O1 8 0.520218351 2.727976446 1.471390277 1 MOH H1 9 0.540019358 2.687151707 1.560503995 1 MOH C1 10 1.515142066 2.990964982 0.910958770 1 MOH O1 11 1.602040002 3.014708465 0.799898755 1 MOH H1 12 1.560991737 2.974903577 0.717858481 1 MOH C1 13 0.339346243 2.278105416 1.101616936 1 MOH O1 14 0.297463367 2.157094970 1.037963849 1 MOH H1 15 0.282223102 2.179534853 0.941713206 1 MOH C1 16 0.364912111 2.910088881 2.206400880 1 MOH O1 17 0.330620025 2.924984643 2.344429176 1 MOH H1 18 0.242119696 2.883251731 2.365070467 1 MOH C1 19 1.914210280 0.598247703 2.813459801 1 MOH O1 20 1.912487501 0.494355696 2.911707762 1 MOH H1 21 1.941108044 0.407105415 2.872106665 1 MOH C1 22 1.819242825 3.172751755 1.278089505 1 MOH O1 23 1.795017576 3.054519608 1.354795570 1 MOH H1 24 1.878940296 3.002385314 1.370254918 1 MOH C1 25 0.547518538 2.773376701 0.946100711 1 MOH O1 26 0.647698321 2.855955078 0.886150923 1 MOH H1 27 0.699266866 2.794436043 0.826517976 1 MOH C1 28 2.976602506 3.116741370 0.009528391 1 MOH O1 29 3.060654235 3.005338053 -0.021675080 1 MOH H1 30 3.052179741 2.950883841 0.061769004 1 MOH C1 31 1.168066514 2.660349152 2.196680810 1 MOH O1 32 1.110526125 2.772604212 2.264038300 1 MOH H1 33 1.137561691 2.756540425 2.358964728 1 MOH C1 34 2.793676834 2.220801193 1.846457441 1 MOH O1 35 2.860689147 2.143116335 1.746840727 1 MOH H1 36 2.783948488 2.129541726 1.684178178 1 MOH C1 37 1.446151880 0.655670619 1.157759072 1 MOH O1 38 1.510660889 0.545821912 1.092788325 1 MOH H1 39 1.545471653 0.576345121 1.004151193 1 MOH C1 40 0.208037794 0.930424076 2.056087188 1 MOH O1 41 0.285503496 0.983430412 1.948204313 1 MOH H1 42 0.315358600 0.912553253 1.884289552 1 MOH C1 43 0.214100117 2.911050606 0.203383750 1 MOH O1 44 0.098528132 2.961131276 0.135676520 1 MOH H1 45 0.014004071 2.928286497 0.177829787 1 MOH C1 46 0.869549987 1.900083790 1.950453481 1 MOH O1 47 0.734389876 1.935838086 1.980496947 1 MOH H1 48 0.677264762 1.878720599 1.921553678 1 MOH C1 49 0.412630813 3.044390035 0.635085197 1 MOH O1 50 0.389369841 3.015408939 0.496997108 1 MOH H1 51 0.305539558 3.060494334 0.466341168 1 MOH C1 52 2.474897599 1.020110475 1.281740256 1 MOH O1 53 2.483812897 0.966640843 1.149411704 1 MOH H1 54 2.572751180 0.996489716 1.114784770 1 MOH C1 55 2.343019517 2.133925777 2.673549972 1 MOH O1 56 2.434590727 2.087957259 2.573796376 1 MOH H1 57 2.424716686 1.988967198 2.583968247 1 MOH C1 58 0.003616529 1.669079399 0.491559621 1 MOH O1 59 0.026907476 1.803361366 0.448254936 1 MOH H1 60 -0.053367034 1.848831605 0.409674413 1 MOH C1 61 0.966839559 1.604623531 0.969279770 1 MOH O1 62 1.089552166 1.534630885 0.947087772 1 MOH H1 63 1.128866579 1.515319527 1.036984651 1 MOH C1 64 2.639093232 0.705704124 1.019124937 1 MOH O1 65 2.534715210 0.608166115 1.025508219 1 MOH H1 66 2.571141593 0.537138817 1.085743069 1 MOH C1 67 1.548266501 2.823645878 1.378358607 1 MOH O1 68 1.566000904 2.934662984 1.466732147 1 MOH H1 69 1.657396485 2.971993140 1.450816682 1 MOH C1 70 0.824890905 0.739267624 0.164505663 1 MOH O1 71 0.962266105 0.718317748 0.198293161 1 MOH H1 72 0.994853214 0.791386390 0.258285221 1 MOH C1 73 1.577278488 1.190433572 2.855223203 1 MOH O1 74 1.646959167 1.099227072 2.769925204 1 MOH H1 75 1.666136703 1.137088201 2.679378176 1 MOH C1 76 3.206435483 1.489414782 1.723413968 1 MOH O1 77 3.287792230 1.603352593 1.694282746 1 MOH H1 78 3.349861354 1.618555464 1.771200202 1 MOH C1 79 0.739180438 0.813437114 1.086309556 1 MOH O1 80 0.710628002 0.714161390 0.987422726 1 MOH H1 81 0.790044312 0.704550325 0.927417078 1 MOH C1 82 3.171351945 0.146564073 2.926188804 1 MOH O1 83 3.127429486 0.026776601 2.861600019 1 MOH H1 84 3.150198431 -0.057870331 2.909729893 1 MOH C1 85 2.493107746 0.403779256 0.607349382 1 MOH O1 86 2.486391681 0.262446619 0.628066166 1 MOH H1 87 2.448853234 0.221313849 0.545006219 1 MOH C1 88 0.134679353 3.160353595 2.606072559 1 MOH O1 89 0.005419209 3.108826718 2.639027423 1 MOH H1 90 -0.026640881 3.153834614 2.722372707 1 MOH C1 91 1.589137123 3.069558824 2.986518611 1 MOH O1 92 1.596351699 2.930820319 3.020414741 1 MOH H1 93 1.604796664 2.915048082 3.118801303 1 MOH C1 94 3.106068928 1.491900648 2.366166167 1 MOH O1 95 3.185469595 1.605963262 2.399863319 1 MOH H1 96 3.163623684 1.695818147 2.361799244 1 MOH C1 97 0.595775925 1.460573293 2.018332064 1 MOH O1 98 0.656503150 1.507027835 2.139176972 1 MOH H1 99 0.590736812 1.565538604 2.186624608 1 MOH C1 100 2.636436938 0.185457319 2.593169660 1 MOH O1 101 2.568087860 0.310171258 2.608143316 1 MOH H1 102 2.496584369 0.321397741 2.539141770 1 MOH C1 103 2.162022821 2.865904254 2.088760809 1 MOH O1 104 2.231600586 2.773312385 2.172636587 1 MOH H1 105 2.275471971 2.698832495 2.122356916 1 MOH C1 106 1.452294287 2.747327090 0.103839913 1 MOH O1 107 1.544133183 2.843811672 0.051821151 1 MOH H1 108 1.555485203 2.916224787 0.119846708 1 MOH C1 109 2.789641768 1.695669540 0.137294121 1 MOH O1 110 2.813859292 1.782200180 0.248538427 1 MOH H1 111 2.776998532 1.737762130 0.330187314 1 MOH C1 112 1.731948258 2.364916502 2.524873218 1 MOH O1 113 1.757094730 2.240876418 2.591441514 1 MOH H1 114 1.826239850 2.185620920 2.544903537 1 MOH C1 115 2.418585794 0.243781755 2.966475280 1 MOH O1 116 2.369084885 0.110344902 2.952604845 1 MOH H1 117 2.345725485 0.078945372 3.044628833 1 MOH C1 118 2.801616790 1.760497225 2.775493191 1 MOH O1 119 2.695180886 1.818474690 2.851382992 1 MOH H1 120 2.624570091 1.752936579 2.878194674 1 MOH C1 121 1.409331002 0.868309250 0.738284008 1 MOH O1 122 1.445176541 0.944341304 0.622596918 1 MOH H1 123 1.407109839 1.036608587 0.628734553 1 MOH C1 124 0.532990472 0.007317529 2.187667881 1 MOH O1 125 0.451371827 0.116399724 2.144216926 1 MOH H1 126 0.487515653 0.145045179 2.055486662 1 MOH C1 127 2.623221659 2.051362690 2.180701332 1 MOH O1 128 2.580816907 2.020294063 2.047712581 1 MOH H1 129 2.633953843 1.938503917 2.025648039 1 MOH C1 130 1.742240636 0.046113289 1.671441097 1 MOH O1 131 1.628649150 0.129516339 1.695744519 1 MOH H1 132 1.613923427 0.192896986 1.619809996 1 MOH C1 133 1.717171873 0.952454640 1.197655303 1 MOH O1 134 1.807110251 1.060124135 1.169945492 1 MOH H1 135 1.804756755 1.126475505 1.244724868 1 MOH C1 136 2.631019419 0.561699799 2.838972220 1 MOH O1 137 2.721804930 0.483601928 2.760817297 1 MOH H1 138 2.672431037 0.415940436 2.706189996 1 MOH C1 139 0.953700481 2.398911858 2.855307407 1 MOH O1 140 0.827508547 2.396403272 2.788087804 1 MOH H1 141 0.756943823 2.429377687 2.850803846 1 MOH C1 142 0.869320960 2.834864320 0.616844785 1 MOH O1 143 0.806464668 2.742435368 0.706036256 1 MOH H1 144 0.844114614 2.651651813 0.687574910 1 MOH C1 145 2.207152009 0.084759230 0.088952644 1 MOH O1 146 2.260518034 0.038638192 -0.035444216 1 MOH H1 147 2.201451703 -0.030282320 -0.077410103 1 MOH C1 148 2.422020748 2.236613146 0.082571586 1 MOH O1 149 2.359239575 2.286633331 0.200918552 1 MOH H1 150 2.277474283 2.233342736 0.222702711 1 MOH C1 151 2.936799930 2.675157333 0.634469600 1 MOH O1 152 2.902170847 2.805660658 0.681575815 1 MOH H1 153 2.865373377 2.794708568 0.773912136 1 MOH C1 154 1.902010298 2.974317431 0.098296060 1 MOH O1 155 1.948335144 2.868140980 0.014451685 1 MOH H1 156 1.902595195 2.782186447 0.037247968 1 MOH C1 157 0.110718680 2.029494086 3.111069405 1 MOH O1 158 0.023960145 1.944504344 3.035575508 1 MOH H1 159 0.016145924 1.856473464 3.082367712 1 MOH C1 160 2.819095367 3.126370949 0.835252886 1 MOH O1 161 2.855978425 3.189568985 0.958113159 1 MOH H1 162 2.825967035 3.119241483 1.022567438 1 MOH C1 163 0.551773749 3.050489007 2.563021472 1 MOH O1 164 0.471126123 2.932677700 2.571125674 1 MOH H1 165 0.419087165 2.936293185 2.485809366 1 MOH C1 166 3.031835670 0.311570701 0.217135465 1 MOH O1 167 2.986903837 0.400623117 0.114666144 1 MOH H1 168 3.070365957 0.443269222 0.079803849 1 MOH C1 169 2.222993354 0.585850437 0.885731253 1 MOH O1 170 2.268724960 0.563964856 1.019442942 1 MOH H1 171 2.365492392 0.587761528 1.011089560 1 MOH C1 172 1.657536352 1.705214865 1.258079965 1 MOH O1 173 1.644911935 1.774625806 1.382469063 1 MOH H1 174 1.580156291 1.733787701 1.446803891 1 MOH C1 175 0.192351736 2.815966201 1.134571019 1 MOH O1 176 0.230612355 2.947522665 1.175542249 1 MOH H1 177 0.315292363 2.953245696 1.228424598 1 MOH C1 178 0.815791722 2.863935064 1.515601768 1 MOH O1 179 0.886643748 2.742900758 1.543537957 1 MOH H1 180 0.963984449 2.749218900 1.480462672 1 MOH C1 181 2.649992958 2.734885597 0.968741967 1 MOH O1 182 2.784391973 2.752618555 0.923224654 1 MOH H1 183 2.830991891 2.810112120 0.990477444 1 MOH C1 184 1.755215467 0.279390456 2.267152279 1 MOH O1 185 1.818423653 0.317583152 2.389595908 1 MOH H1 186 1.821090489 0.233242173 2.443256739 1 MOH C1 187 0.745349888 0.456209036 1.460572026 1 MOH O1 188 0.633785014 0.516913392 1.394864291 1 MOH H1 189 0.616090768 0.464130232 1.311792956 1 MOH C1 190 0.552287648 1.998407832 3.140444571 1 MOH O1 191 0.460115550 1.949528326 3.238242784 1 MOH H1 192 0.435201422 2.025986669 3.297685258 1 MOH C1 193 1.348665934 2.360959849 2.655388267 1 MOH O1 194 1.448105571 2.264209955 2.620735872 1 MOH H1 195 1.520757321 2.245911415 2.686969447 1 MOH C1 196 1.919971877 1.929606717 2.845729798 1 MOH O1 197 1.889352412 1.970837854 2.979190658 1 MOH H1 198 1.833210723 1.902134438 3.025320340 1 MOH C1 199 3.046305192 2.749242078 0.219698027 1 MOH O1 200 3.051811876 2.891722677 0.230578414 1 MOH H1 201 2.995208868 2.923739369 0.306545722 1 MOH C1 202 1.285862059 0.717107154 0.433743638 1 MOH O1 203 1.353571739 0.839184594 0.402774012 1 MOH H1 204 1.407402754 0.867562368 0.482127167 1 MOH C1 205 3.035589539 0.710127951 1.445179937 1 MOH O1 206 3.135907197 0.608215888 1.445015290 1 MOH H1 207 3.185048657 0.598986966 1.531617554 1 MOH C1 208 1.968162738 0.360175318 1.829771488 1 MOH O1 209 2.069696353 0.458633330 1.808627637 1 MOH H1 210 2.145400411 0.406337466 1.769460904 1 MOH C1 211 1.760953344 0.063696860 2.618383768 1 MOH O1 212 1.841672835 0.072608679 2.500679343 1 MOH H1 213 1.808109339 0.008300562 2.431846531 1 MOH C1 214 1.872598106 1.260716940 1.729200363 1 MOH O1 215 1.908000484 1.201096058 1.604135847 1 MOH H1 216 1.961637277 1.123672643 1.637732030 1 MOH C1 217 2.070447087 2.209476513 3.144326190 1 MOH O1 218 2.094879436 2.070778345 3.119526041 1 MOH H1 219 2.005550342 2.037076917 3.089785135 1 MOH C1 220 2.451630015 0.878349538 1.680935209 1 MOH O1 221 2.457093127 0.853420244 1.821653871 1 MOH H1 222 2.367247032 0.878928830 1.857389046 1 MOH C1 223 1.819307699 2.685566557 1.655343895 1 MOH O1 224 1.848779469 2.680450237 1.515492929 1 MOH H1 225 1.764220182 2.644610029 1.475930252 1 MOH C1 226 2.046682194 1.673369425 2.548417849 1 MOH O1 227 2.189047338 1.660295050 2.545155876 1 MOH H1 228 2.209180593 1.565766177 2.519485936 1 MOH C1 229 3.146866634 1.151896266 0.550429828 1 MOH O1 230 3.150483071 1.294780295 0.545849619 1 MOH H1 231 3.235590736 1.339966283 0.572587658 1 MOH C1 232 0.929980275 0.651849780 1.803481981 1 MOH O1 233 0.884618714 0.772302712 1.865796512 1 MOH H1 234 0.864523733 0.763789154 1.963386042 1 MOH C1 235 3.120871019 2.005785919 1.906580458 1 MOH O1 236 3.116432032 2.148185002 1.894310048 1 MOH H1 237 3.042006885 2.163686166 1.829343864 1 MOH C1 238 0.349798511 3.208322659 1.711105062 1 MOH O1 239 0.255397101 3.264548008 1.619581107 1 MOH H1 240 0.164188570 3.223676602 1.622826343 1 MOH C1 241 1.999966679 2.912740817 2.633918460 1 MOH O1 242 2.125616120 2.860875904 2.678319916 1 MOH H1 243 2.189599692 2.868024753 2.601801992 1 MOH C1 244 0.897374977 1.316462409 1.207372256 1 MOH O1 245 0.861587228 1.189028481 1.153250973 1 MOH H1 246 0.943319526 1.148453766 1.112342290 1 MOH C1 247 2.739180301 0.476299185 1.540074973 1 MOH O1 248 2.787005084 0.437348458 1.669088991 1 MOH H1 249 2.793495242 0.521220159 1.723161287 1 MOH C1 250 3.199097139 2.889852228 0.697663651 1 MOH O1 251 3.261911636 2.871225620 0.570555685 1 MOH H1 252 3.199601146 2.908113575 0.501587034 1 MOH C1 253 2.429255755 1.504583039 3.139050173 1 MOH O1 254 2.418608699 1.375176532 3.198967174 1 MOH H1 255 2.384737127 1.393494323 3.291255728 1 MOH C1 256 2.649933717 1.085603627 0.145921631 1 MOH O1 257 2.682045270 0.981092589 0.238094164 1 MOH H1 258 2.772338271 0.944484039 0.215577758 1 MOH C1 259 3.183868441 3.182842620 1.936489026 1 MOH O1 260 3.229242801 3.072091278 1.858229790 1 MOH H1 261 3.184905274 3.078196982 1.768804411 1 MOH C1 262 2.193732442 0.997228357 2.050857111 1 MOH O1 263 2.249430578 0.913130992 1.949493586 1 MOH H1 264 2.213144583 0.822211184 1.969911980 1 MOH C1 265 1.270327009 1.414709133 1.258272093 1 MOH O1 266 1.217199317 1.511706019 1.167613021 1 MOH H1 267 1.200368625 1.596788569 1.217389603 1 MOH C1 268 1.761463295 0.668210974 0.812880329 1 MOH O1 269 1.648513767 0.590725839 0.853962328 1 MOH H1 270 1.644540635 0.518466366 0.784949419 1 MOH C1 271 0.935995559 0.287330813 0.801668965 1 MOH O1 272 1.076929429 0.274486308 0.781062496 1 MOH H1 273 1.105352961 0.356574523 0.731528435 1 MOH C1 274 3.073650813 2.523510504 1.985994146 1 MOH O1 275 3.018124997 2.526942000 2.117731128 1 MOH H1 276 2.919237693 2.513082219 2.112326803 1 MOH C1 277 1.972486988 0.330536952 0.534015311 1 MOH O1 278 1.834367552 0.305517970 0.506693870 1 MOH H1 279 1.824578276 0.310898134 0.407319696 1 MOH C1 280 1.161778127 0.413739020 1.226240619 1 MOH O1 281 1.197144950 0.390158417 1.362781070 1 MOH H1 282 1.238591706 0.300848263 1.380270453 1 MOH C1 283 1.058004555 1.740420664 2.517874689 1 MOH O1 284 1.072651696 1.836903152 2.413330759 1 MOH H1 285 0.984079456 1.883276074 2.415454766 1 MOH C1 286 1.625402898 0.938227551 3.179780914 1 MOH O1 287 1.482418521 0.940503201 3.179725144 1 MOH H1 288 1.446291563 0.959082794 3.271101564 1 MOH C1 289 0.889587415 2.367882898 0.911434338 1 MOH O1 290 0.981631025 2.361981749 1.020716755 1 MOH H1 291 0.937358528 2.367255321 1.110227280 1 MOH C1 292 1.137130409 0.060477338 2.610890349 1 MOH O1 293 1.093699738 0.150711317 2.508807688 1 MOH H1 294 1.002366007 0.180090124 2.537003993 1 MOH C1 295 0.374462035 0.342695044 1.512513161 1 MOH O1 296 0.337197156 0.231102550 1.431225711 1 MOH H1 297 0.299284707 0.162301229 1.493104782 1 MOH C1 298 2.177823710 0.711953559 0.363801475 1 MOH O1 299 2.062379014 0.794100687 0.383144509 1 MOH H1 300 2.073108406 0.886000229 0.345205609 1 MOH C1 301 1.633128973 2.277050026 2.974608452 1 MOH O1 302 1.630284087 2.298618820 2.833271875 1 MOH H1 303 1.708220674 2.253583602 2.789709127 1 MOH C1 304 2.564772545 1.520414148 2.672973523 1 MOH O1 305 2.536224479 1.382439013 2.648534694 1 MOH H1 306 2.566094144 1.320399823 2.721053233 1 MOH C1 307 1.459573981 0.667762226 2.984009549 1 MOH O1 308 1.412010521 0.797607787 2.947610935 1 MOH H1 309 1.434591828 0.858229748 3.023867471 1 MOH C1 310 2.110710481 2.939488595 1.448455799 1 MOH O1 311 2.000656291 2.872075399 1.386843885 1 MOH H1 312 1.978073973 2.797226229 1.449194799 1 MOH C1 313 2.992884386 2.522471919 2.696288919 1 MOH O1 314 3.050765064 2.436160879 2.794523879 1 MOH H1 315 3.120012661 2.371432673 2.762664289 1 MOH C1 316 2.023476068 1.273260500 0.606230967 1 MOH O1 317 1.912388620 1.358765479 0.577988060 1 MOH H1 318 1.901280299 1.415171201 0.659811009 1 MOH C1 319 1.722799313 1.647549631 2.679834894 1 MOH O1 320 1.682932909 1.568135533 2.791875984 1 MOH H1 321 1.583755764 1.580615344 2.794729566 1 MOH C1 322 1.745127023 1.353663859 1.297245510 1 MOH O1 323 1.765439073 1.232476393 1.370392327 1 MOH H1 324 1.822727305 1.253903217 1.449505854 1 MOH C1 325 0.964515648 1.103572104 1.893705268 1 MOH O1 326 0.956401868 1.007035894 1.788524011 1 MOH H1 327 0.915487024 0.924978550 1.828431025 1 MOH C1 328 2.858363320 1.695623474 1.002939042 1 MOH O1 329 2.873206692 1.837688756 0.996134996 1 MOH H1 330 2.851714654 1.852015386 0.899528394 1 MOH C1 331 0.492329188 3.036244134 1.394898219 1 MOH O1 332 0.454884597 2.920515456 1.319704463 1 MOH H1 333 0.503686340 2.846075015 1.365278691 1 MOH C1 334 1.584601223 2.691226377 2.766125893 1 MOH O1 335 1.534738364 2.824424654 2.780999393 1 MOH H1 336 1.549720795 2.845419320 2.877615896 1 MOH C1 337 2.836969661 1.056072827 1.165644615 1 MOH O1 338 2.740395926 1.003009761 1.074500789 1 MOH H1 339 2.771053483 1.037539136 0.985799959 1 MOH C1 340 2.581631858 0.149101885 0.929903365 1 MOH O1 341 2.507191798 0.082682283 0.827465950 1 MOH H1 342 2.493604605 0.155537815 0.760328359 1 MOH C1 343 0.596107830 3.149205930 0.984601771 1 MOH O1 344 0.635246216 3.127837734 0.848730697 1 MOH H1 345 0.656941963 3.030482235 0.841575347 1 MOH C1 346 2.256672951 3.031561994 0.820729654 1 MOH O1 347 2.330815049 3.103573655 0.919555545 1 MOH H1 348 2.399577839 3.161404599 0.875655009 1 MOH C1 349 1.128545019 0.201397013 0.199618698 1 MOH O1 350 1.023764855 0.111247484 0.236273685 1 MOH H1 351 0.941909139 0.165770267 0.218192701 1 MOH C1 352 2.037822003 2.280114255 1.659449382 1 MOH O1 353 2.044517934 2.251228732 1.799341906 1 MOH H1 354 1.979728490 2.175833216 1.810197253 1 MOH C1 355 0.423234378 0.075402030 3.040021567 1 MOH O1 356 0.407657418 0.025528686 3.173136201 1 MOH H1 357 0.314752363 -0.008750964 3.187048714 1 MOH C1 358 0.433862119 0.677050499 2.238866157 1 MOH O1 359 0.560950443 0.741608230 2.227426656 1 MOH H1 360 0.579169445 0.815242393 2.292588662 1 MOH C1 361 3.051563177 2.936883003 1.092526932 1 MOH O1 362 2.912033038 2.907393369 1.103081614 1 MOH H1 363 2.873271518 2.973573719 1.167251045 1 MOH C1 364 0.586209917 1.693216419 2.403250943 1 MOH O1 365 0.504892179 1.646500299 2.295295828 1 MOH H1 366 0.410609096 1.639422296 2.327862668 1 MOH C1 367 0.958962901 1.430611033 2.274966834 1 MOH O1 368 0.829609914 1.382861999 2.312880359 1 MOH H1 369 0.756411693 1.419881983 2.255682953 1 MOH C1 370 1.583751540 1.942589244 0.562789730 1 MOH O1 371 1.533947075 1.818942514 0.614560086 1 MOH H1 372 1.534801271 1.823015642 0.714473418 1 MOH C1 373 2.157442995 0.614842375 2.102037203 1 MOH O1 374 2.186970524 0.661367544 1.970077962 1 MOH H1 375 2.146933131 0.605161350 1.897704813 1 MOH C1 376 2.928818389 0.742189268 1.826566720 1 MOH O1 377 2.817741325 0.659789122 1.790218896 1 MOH H1 378 2.734459395 0.707252495 1.818702955 1 MOH C1 379 0.870933984 1.104716755 2.486336316 1 MOH O1 380 0.767240679 1.155911368 2.402214811 1 MOH H1 381 0.786135800 1.250525068 2.375923368 1 MOH C1 382 1.341250111 2.606776513 0.754508024 1 MOH O1 383 1.302620290 2.744319679 0.748285897 1 MOH H1 384 1.386817241 2.788435251 0.717226543 1 MOH C1 385 0.840102662 2.950459997 2.213429586 1 MOH O1 386 0.979187286 2.982167159 2.223399820 1 MOH H1 387 1.032012613 2.897316931 2.226551544 1 MOH C1 388 2.048720249 2.076558277 0.311349029 1 MOH O1 389 2.120982906 2.192210058 0.268318869 1 MOH H1 390 2.060556370 2.270562604 0.282793314 1 MOH C1 391 1.820918366 0.211578892 2.978318556 1 MOH O1 392 1.945266986 0.234939556 2.911676341 1 MOH H1 393 1.999789656 0.152069554 2.899033612 1 MOH C1 394 1.766347995 3.208607045 0.408052680 1 MOH O1 395 1.632868186 3.163921378 0.433263135 1 MOH H1 396 1.602653436 3.178484327 0.527470270 1 MOH C1 397 2.820546539 0.621385583 0.682287163 1 MOH O1 398 2.949522854 0.669652973 0.643751078 1 MOH H1 399 3.018285468 0.634138003 0.707078793 1 MOH C1 400 1.210307692 1.670250642 0.550528875 1 MOH O1 401 1.308543483 1.685835462 0.447786575 1 MOH H1 402 1.395310992 1.695216032 0.496606634 1 MOH C1 403 1.331244018 1.258269408 1.708118522 1 MOH O1 404 1.398927975 1.284699993 1.584954278 1 MOH H1 405 1.435714149 1.195919244 1.557300169 1 MOH C1 406 2.350635153 0.917600051 2.732388846 1 MOH O1 407 2.425450108 0.811707374 2.792714795 1 MOH H1 408 2.480024693 0.839229506 2.871861196 1 MOH C1 409 1.901839356 2.539783503 0.710730776 1 MOH O1 410 1.763070961 2.512640927 0.732087537 1 MOH H1 411 1.723275416 2.561060067 0.810009946 1 MOH C1 412 2.586101734 1.503788871 2.083746913 1 MOH O1 413 2.543125190 1.629979036 2.031990115 1 MOH H1 414 2.452340147 1.654803493 2.065781050 1 MOH C1 415 0.518419512 2.037170946 2.221229422 1 MOH O1 416 0.655076504 1.997744987 2.236068227 1 MOH H1 417 0.697434839 1.972516816 2.149066424 1 MOH C1 418 1.154465826 1.111353862 0.913488972 1 MOH O1 419 1.086234410 1.064232525 1.029993870 1 MOH H1 420 1.146895386 1.001118305 1.078334746 1 MOH C1 421 3.042028262 0.236389181 1.567480871 1 MOH O1 422 3.104385108 0.145682158 1.476195762 1 MOH H1 423 3.156632156 0.208216939 1.418233348 1 MOH C1 424 1.241575851 2.896375531 0.423998046 1 MOH O1 425 1.314228481 2.775394604 0.400874531 1 MOH H1 426 1.252857914 2.709110671 0.357978217 1 MOH C1 427 2.256026084 1.339721804 2.383303831 1 MOH O1 428 2.283047577 1.435414533 2.486075579 1 MOH H1 429 2.375217326 1.416726709 2.520068203 1 MOH C1 430 3.092424557 2.353720756 0.128765388 1 MOH O1 431 3.138362186 2.431883425 0.018175299 1 MOH H1 432 3.067939698 2.474948909 -0.038269741 1 MOH C1 433 1.331590266 1.121048588 0.222444089 1 MOH O1 434 1.394494833 0.993442050 0.207917753 1 MOH H1 435 1.384570423 0.939884239 0.291781204 1 MOH C1 436 0.724487973 1.700209891 0.141252375 1 MOH O1 437 0.850886000 1.767079525 0.140022810 1 MOH H1 438 0.898509211 1.732935239 0.058990719 1 MOH C1 439 1.500905861 1.370957497 0.049521778 1 MOH O1 440 1.476733337 1.478279958 0.140883587 1 MOH H1 441 1.381638471 1.509214699 0.140955686 1 MOH C1 442 1.442037463 2.289201239 1.596164221 1 MOH O1 443 1.528158309 2.402187811 1.612491441 1 MOH H1 444 1.564098150 2.397142155 1.705673348 1 MOH C1 445 0.143811058 2.286963964 2.804329651 1 MOH O1 446 0.033434504 2.243449518 2.724499733 1 MOH H1 447 0.018408512 2.148337666 2.751480395 1 MOH C1 448 0.871698749 0.862650605 2.204366148 1 MOH O1 449 0.802059749 0.789600411 2.103058413 1 MOH H1 450 0.709822749 0.784568695 2.141360019 1 MOH C1 451 2.663160068 2.552023126 2.181975845 1 MOH O1 452 2.754272040 2.446854277 2.148988997 1 MOH H1 453 2.770673985 2.386108497 2.226712493 1 MOH C1 454 0.032330089 3.059007709 1.461860598 1 MOH O1 455 0.028955996 3.141704954 1.578476455 1 MOH H1 456 -0.044264751 3.208693174 1.566176021 1 MOH C1 457 3.159471191 1.067057789 3.152991070 1 MOH O1 458 3.288533608 1.127986929 3.144045984 1 MOH H1 459 3.347841389 1.087318324 3.074557487 1 MOH C1 460 0.169391984 0.111866083 0.813904364 1 MOH O1 461 0.172283651 0.225846562 0.900215120 1 MOH H1 462 0.231576559 0.200995062 0.976809874 1 MOH C1 463 2.289802935 2.672833725 2.864516612 1 MOH O1 464 2.149927266 2.663867504 2.836158018 1 MOH H1 465 2.131147007 2.734123390 2.767518205 1 MOH C1 466 0.763730393 2.520149052 0.459861104 1 MOH O1 467 0.819175034 2.438368816 0.563242370 1 MOH H1 468 0.744254822 2.415707760 0.625479429 1 MOH C1 469 2.744211126 1.632523351 0.592361843 1 MOH O1 470 2.798838301 1.611537598 0.461881866 1 MOH H1 471 2.846270778 1.523820988 0.469362567 1 MOH C1 472 3.029621065 2.140569833 1.491278828 1 MOH O1 473 3.069880453 2.153122556 1.354638124 1 MOH H1 474 3.016151168 2.080216670 1.312236602 1 MOH C1 475 1.032699937 1.358418998 0.634582888 1 MOH O1 476 1.136609698 1.375001519 0.731419364 1 MOH H1 477 1.114203793 1.445191004 0.799031588 1 MOH C1 478 2.287090140 1.076764056 3.086803165 1 MOH O1 479 2.219839697 1.195226078 3.130314991 1 MOH H1 480 2.296756809 1.252864499 3.157911469 1 MOH C1 481 2.434563524 2.242177240 1.065630190 1 MOH O1 482 2.457283512 2.102448074 1.045412534 1 MOH H1 483 2.381633571 2.061657403 1.096532038 1 MOH C1 484 2.803102409 1.769653935 1.896868930 1 MOH O1 485 2.709932522 1.811656007 1.996894276 1 MOH H1 486 2.648851940 1.737541703 2.024755516 1 MOH C1 487 2.947452442 2.241244514 2.312249515 1 MOH O1 488 2.812290694 2.283408579 2.332314673 1 MOH H1 489 2.781509100 2.244312061 2.419055377 1 MOH C1 490 0.362917786 1.697617574 1.535395412 1 MOH O1 491 0.474367201 1.782366584 1.506309871 1 MOH H1 492 0.481246769 1.779904619 1.406577180 1 MOH C1 493 1.822891300 1.597445377 1.933779955 1 MOH O1 494 1.788390647 1.589262479 2.072315329 1 MOH H1 495 1.836012103 1.510792740 2.111997732 1 MOH C1 496 2.309549064 2.396061537 2.434216459 1 MOH O1 497 2.184345245 2.407220652 2.502399944 1 MOH H1 498 2.196544716 2.400144442 2.601400451 1 MOH C1 499 0.188830357 2.083541652 2.406553929 1 MOH O1 500 0.082912183 2.050656631 2.316279594 1 MOH H1 501 0.101679570 2.099703089 2.231178279 1 MOH C1 502 3.180809055 2.464247948 1.290708973 1 MOH O1 503 3.073617372 2.420423068 1.374605491 1 MOH H1 504 3.071205468 2.320550914 1.370163258 1 MOH C1 505 3.003237532 2.703666668 3.036187793 1 MOH O1 506 3.019544723 2.561636275 3.032910900 1 MOH H1 507 3.043045630 2.540741939 2.937983923 1 MOH C1 508 2.532200951 0.567146344 1.981013989 1 MOH O1 509 2.601192327 0.692395401 1.982466519 1 MOH H1 510 2.552907540 0.747402703 1.914328625 1 MOH C1 511 2.195263045 1.418245967 1.963696796 1 MOH O1 512 2.210238592 1.546981294 1.903260212 1 MOH H1 513 2.246867522 1.546959240 1.810210104 1 MOH C1 514 2.784777480 2.153616144 0.353195112 1 MOH O1 515 2.693281907 2.261020743 0.376481525 1 MOH H1 516 2.721275404 2.334856530 0.315124862 1 MOH C1 517 2.885856243 0.370569469 1.222413718 1 MOH O1 518 2.795385178 0.276210643 1.164441522 1 MOH H1 519 2.826565689 0.256967753 1.071395917 1 MOH C1 520 0.249182208 1.369906673 0.544146918 1 MOH O1 521 0.152364550 1.417972785 0.637769577 1 MOH H1 522 0.182593499 1.498577394 0.688652793 1 MOH C1 523 0.607653254 2.678619441 2.053720364 1 MOH O1 524 0.503219736 2.595165707 2.104460021 1 MOH H1 525 0.417702532 2.635932200 2.072446027 1 MOH C1 526 1.693296656 2.427461025 1.333466250 1 MOH O1 527 1.642376256 2.540736236 1.404353696 1 MOH H1 528 1.578809648 2.508243609 1.474378772 1 MOH C1 529 1.561642539 2.177674567 0.948229243 1 MOH O1 530 1.421875343 2.149756799 0.936640747 1 MOH H1 531 1.376452780 2.227497994 0.980150442 1 MOH C1 532 0.676821550 1.644978203 0.635835060 1 MOH O1 533 0.653872500 1.506796462 0.664636119 1 MOH H1 534 0.618518289 1.486670694 0.755987446 1 MOH C1 535 0.282098698 1.597908613 2.542001081 1 MOH O1 536 0.233348882 1.646364392 2.416602656 1 MOH H1 537 0.133866391 1.638408876 2.422922517 1 MOH C1 538 1.532555721 1.117563929 2.362248855 1 MOH O1 539 1.488420245 0.986976026 2.400349456 1 MOH H1 540 1.554272682 0.944914292 2.462753467 1 MOH C1 541 2.883472226 2.781540410 2.357189636 1 MOH O1 542 2.901865002 2.897828326 2.438356755 1 MOH H1 543 2.963678254 2.961434125 2.392167801 1 MOH C1 544 1.220513084 2.605382347 1.541626165 1 MOH O1 545 1.154739705 2.711588978 1.472031382 1 MOH H1 546 1.206999101 2.795673066 1.486131736 1 MOH C1 547 1.697702050 2.086951018 0.186391937 1 MOH O1 548 1.741417344 2.208378103 0.247984317 1 MOH H1 549 1.657230306 2.256878370 0.271654201 1 MOH C1 550 2.394785090 1.896335177 0.352733098 1 MOH O1 551 2.301142692 1.801442073 0.301003148 1 MOH H1 552 2.260954859 1.846350783 0.221202419 1 MOH C1 553 0.447193698 0.726085583 0.322051797 1 MOH O1 554 0.431221659 0.725653354 0.179945900 1 MOH H1 555 0.371807360 0.801678295 0.153675223 1 MOH C1 556 2.454980565 1.489709165 1.319159181 1 MOH O1 557 2.370915743 1.389803814 1.260837855 1 MOH H1 558 2.413003299 1.365201334 1.173526024 1 MOH C1 559 2.776684801 1.288878724 1.660527912 1 MOH O1 560 2.719677125 1.217094609 1.550771796 1 MOH H1 561 2.625848783 1.189908268 1.572152631 1 MOH C1 562 2.331181662 1.823168865 2.867845027 1 MOH O1 563 2.403868746 1.700346722 2.876811059 1 MOH H1 564 2.329430350 1.633830299 2.882683403 1 MOH C1 565 2.207546410 2.564266125 1.447430702 1 MOH O1 566 2.243155087 2.445323547 1.376480759 1 MOH H1 567 2.209563820 2.456277783 1.282930629 1 MOH C1 568 1.919800876 1.599495393 3.025670263 1 MOH O1 569 1.906231683 1.525624141 2.903979537 1 MOH H1 570 1.824025022 1.549331869 2.852210651 1 MOH C1 571 1.477022959 0.640627729 0.148879490 1 MOH O1 572 1.388505073 0.547584994 0.211783679 1 MOH H1 573 1.295226514 0.565282687 0.180384652 1 MOH C1 574 0.563058637 2.022467200 0.907796193 1 MOH O1 575 0.650022708 2.125883738 0.860982519 1 MOH H1 576 0.731955062 2.089480613 0.816689221 1 MOH C1 577 1.188662227 1.707643481 2.126075898 1 MOH O1 578 1.148849088 1.842564599 2.151772455 1 MOH H1 579 1.108826480 1.834699191 2.243075911 1 MOH C1 580 1.921746088 2.792874921 1.061471523 1 MOH O1 581 1.858511526 2.815783939 0.935271912 1 MOH H1 582 1.857378992 2.909794112 0.901201300 1 MOH C1 583 1.479957101 2.401875521 0.416843921 1 MOH O1 584 1.561583923 2.284684150 0.409611215 1 MOH H1 585 1.572001483 2.250453381 0.502990668 1 MOH C1 586 1.621044501 0.789314640 2.629790665 1 MOH O1 587 1.664573177 0.788195836 2.493579958 1 MOH H1 588 1.724699849 0.708527066 2.487442465 1 MOH C1 589 1.940045636 0.964125410 2.899481150 1 MOH O1 590 1.857612422 0.929712741 2.787812414 1 MOH H1 591 1.777988382 0.990210180 2.788077887 1 MOH C1 592 2.104071136 0.135892299 2.056869230 1 MOH O1 593 2.079718667 -0.003252327 2.034620758 1 MOH H1 594 2.154741240 -0.029436573 1.973908354 1 MOH C1 595 0.798593452 0.056908964 0.589879721 1 MOH O1 596 0.685109248 0.102391703 0.664055398 1 MOH H1 597 0.684449758 0.035282773 0.738190128 1 MOH C1 598 0.613539416 1.770295161 1.153898648 1 MOH O1 599 0.508799120 1.787089573 1.249813759 1 MOH H1 600 0.437713083 1.845791134 1.211072164 1 MOH C1 601 2.560610719 0.210884565 2.128357848 1 MOH O1 602 2.611168266 0.193468497 2.260984651 1 MOH H1 603 2.540669012 0.176283684 2.329792591 1 MOH C1 604 1.261186897 0.920732484 2.158364665 1 MOH O1 605 1.195908289 0.814763124 2.087949516 1 MOH H1 606 1.215163594 0.844470356 1.994425676 1 MOH C1 607 0.190908139 2.633272732 3.076269657 1 MOH O1 608 0.178704263 2.529683468 3.174093942 1 MOH H1 609 0.081541675 2.527348477 3.197630626 1 MOH C1 610 2.786474285 0.455753802 2.369557822 1 MOH O1 611 2.914754533 0.509576409 2.402678460 1 MOH H1 612 2.953693750 0.470116919 2.485905209 1 MOH C1 613 2.269207797 3.065415161 1.762353835 1 MOH O1 614 2.281354933 3.093209338 1.902102234 1 MOH H1 615 2.370865540 3.059702097 1.931515180 1 MOH C1 616 1.714785745 1.101974320 0.815743749 1 MOH O1 617 1.728389675 1.174873021 0.938013332 1 MOH H1 618 1.782006760 1.115374202 0.997888977 1 MOH C1 619 1.419109064 3.140049238 0.186624846 1 MOH O1 620 1.540225866 3.065093361 0.199350835 1 MOH H1 621 1.577969188 3.084223514 0.289957038 1 MOH C1 622 2.361556088 1.263615662 1.705243464 1 MOH O1 623 2.424261718 1.228220104 1.581694733 1 MOH H1 624 2.348810260 1.231846230 1.516166700 1 MOH C1 625 2.976984340 1.859639473 2.299486834 1 MOH O1 626 3.119216546 1.845047639 2.301990811 1 MOH H1 627 3.156911338 1.936438680 2.317049871 1 MOH C1 628 0.148184253 2.997262976 2.945657841 1 MOH O1 629 0.015132505 3.032035616 2.984870981 1 MOH H1 630 -0.019054236 2.983824574 3.065536719 1 MOH C1 631 2.778552604 0.048964382 1.735809664 1 MOH O1 632 2.725219263 -0.060748755 1.810428852 1 MOH H1 633 2.740983576 -0.145326364 1.759457161 1 MOH C1 634 0.601562776 1.017125313 1.523757173 1 MOH O1 635 0.497889420 0.922748852 1.551942366 1 MOH H1 636 0.482118746 0.870530921 1.468129603 1 MOH C1 637 2.591763158 2.506344164 2.646800968 1 MOH O1 638 2.658900537 2.456086758 2.530973606 1 MOH H1 639 2.663588370 2.356508209 2.538855939 1 MOH C1 640 2.370716085 2.811546506 1.189754761 1 MOH O1 641 2.487823305 2.880330213 1.234520705 1 MOH H1 642 2.549403428 2.808490669 1.266877568 1 MOH C1 643 0.096079924 2.763565146 2.555553888 1 MOH O1 644 0.122018951 2.784082282 2.416428434 1 MOH H1 645 0.067841720 2.722253476 2.359489593 1 MOH C1 646 1.159229367 2.743548733 1.057794405 1 MOH O1 647 1.121542247 2.789254235 0.927638000 1 MOH H1 648 1.188702997 2.773322382 0.855280417 1 MOH C1 649 2.396535920 3.061988610 2.718749902 1 MOH O1 650 2.487774043 3.079990357 2.610112782 1 MOH H1 651 2.576947063 3.048476154 2.642593897 1 MOH C1 652 0.339091306 1.366340813 1.762835706 1 MOH O1 653 0.241476991 1.267915956 1.797953505 1 MOH H1 654 0.267596410 1.183760350 1.750671301 1 MOH C1 655 2.560947924 0.774276288 0.449109911 1 MOH O1 656 2.488419245 0.879013237 0.384154200 1 MOH H1 657 2.547964248 0.950580585 0.347650699 1 MOH C1 658 1.085614771 1.738170889 1.378837146 1 MOH O1 659 1.193117892 1.739567463 1.284548735 1 MOH H1 660 1.238624850 1.827045982 1.301180661 1 MOH C1 661 1.324919591 1.010233978 1.219554880 1 MOH O1 662 1.217920969 0.919115112 1.193135622 1 MOH H1 663 1.203832399 0.869500622 1.278808931 1 MOH C1 664 2.605259995 2.904736390 1.587331389 1 MOH O1 665 2.727235215 2.911972451 1.661622976 1 MOH H1 666 2.745093126 2.815161754 1.679195740 1 MOH C1 667 0.910251253 2.121865823 0.046912743 1 MOH O1 668 0.947880378 2.163548039 -0.084586986 1 MOH H1 669 0.994262326 2.251293184 -0.072359810 1 MOH C1 670 2.241861343 0.515364886 2.728754618 1 MOH O1 671 2.338799537 0.594402331 2.659433682 1 MOH H1 672 2.361844673 0.673338069 2.716337709 1 MOH C1 673 1.692722723 1.691459996 0.275239573 1 MOH O1 674 1.657060632 1.680963851 0.137155059 1 MOH H1 675 1.599276788 1.599710182 0.129482640 1 MOH C1 676 3.190166024 1.001941739 1.753768524 1 MOH O1 677 3.172519782 1.143339479 1.765787285 1 MOH H1 678 3.262817302 1.179152638 1.789531125 1 MOH C1 679 1.682233138 1.105424168 0.372297946 1 MOH O1 680 1.763612242 1.112646356 0.489661995 1 MOH H1 681 1.792070070 1.208149945 0.497981224 1 MOH C1 682 0.899422315 2.560749780 1.299965827 1 MOH O1 683 0.867168594 2.435933319 1.238081593 1 MOH H1 684 0.784209126 2.411263274 1.288172603 1 MOH C1 685 1.507515750 1.937709013 2.633457473 1 MOH O1 686 1.394857266 1.888174095 2.706285815 1 MOH H1 687 1.328937519 1.960706452 2.726126328 1 MOH C1 688 0.771550294 0.063384129 1.317931321 1 MOH O1 689 0.858957661 -0.031766402 1.379221071 1 MOH H1 690 0.937161185 -0.043533547 1.318018323 1 MOH C1 691 2.414722405 0.805396304 2.272859373 1 MOH O1 692 2.362080175 0.935416727 2.300654099 1 MOH H1 693 2.425053085 0.995224778 2.251081900 1 MOH C1 694 0.609160253 1.066381229 2.028795459 1 MOH O1 695 0.526273775 1.123940273 1.927475301 1 MOH H1 696 0.470387078 1.047776620 1.894650621 1 MOH C1 697 2.779018864 2.671060001 1.334106168 1 MOH O1 698 2.637491368 2.673695675 1.313800572 1 MOH H1 699 2.606819807 2.579155480 1.324819072 1 MOH C1 700 1.946010910 1.244988282 2.179281653 1 MOH O1 701 1.857538352 1.331062467 2.107079416 1 MOH H1 702 1.787325606 1.267929089 2.074150022 1 MOH C1 703 0.766414068 0.265676590 2.625917531 1 MOH O1 704 0.817409043 0.191840465 2.514574472 1 MOH H1 705 0.790657544 0.240784132 2.431575216 1 MOH C1 706 2.987038197 0.864975351 2.837671464 1 MOH O1 707 2.981593392 0.930305118 2.710582343 1 MOH H1 708 2.911975956 0.883357763 2.656274374 1 MOH C1 709 1.665149649 2.958817826 2.355921270 1 MOH O1 710 1.735806328 3.081752407 2.337360323 1 MOH H1 711 1.758665908 3.097289649 2.241255980 1 MOH C1 712 2.119781771 1.167147122 1.336555742 1 MOH O1 713 2.206400389 1.244568460 1.419936113 1 MOH H1 714 2.236421796 1.322962323 1.365593577 1 MOH C1 715 1.209767436 2.337579632 0.002730831 1 MOH O1 716 1.085901663 2.390998665 -0.044737325 1 MOH H1 717 1.103135302 2.488886182 -0.055739214 1 MOH C1 718 0.147754302 2.319477448 2.074647065 1 MOH O1 719 0.138362625 2.179067638 2.100063726 1 MOH H1 720 0.083883232 2.141584218 2.025050509 1 MOH C1 721 2.053888911 1.566304929 0.366583872 1 MOH O1 722 2.147240672 1.610214976 0.267553566 1 MOH H1 723 2.202840380 1.686334607 0.300937367 1 MOH C1 724 1.395852678 2.070121480 1.306061893 1 MOH O1 725 1.333635812 1.959567062 1.372061363 1 MOH H1 726 1.270013989 2.010417370 1.430082954 1 MOH C1 727 0.121810965 0.083840183 0.085467273 1 MOH O1 728 0.155988652 -0.030022825 0.005991883 1 MOH H1 729 0.123862020 -0.106760951 0.061481854 1 MOH C1 730 0.258319255 0.051681311 1.185726632 1 MOH O1 731 0.315246734 0.155397229 1.105405966 1 MOH H1 732 0.341803901 0.224945255 1.172172597 1 MOH C1 733 1.034316453 0.163418065 1.665889240 1 MOH O1 734 1.056313050 0.101240586 1.539005120 1 MOH H1 735 0.972657535 0.054354883 1.510659329 1 MOH C1 736 1.337142361 3.049808790 2.100635020 1 MOH O1 737 1.441261718 3.053187452 2.002668944 1 MOH H1 738 1.436996785 3.132612708 1.942060023 1 MOH C1 739 2.279353671 2.404499738 0.520350193 1 MOH O1 740 2.330168027 2.405343451 0.654015020 1 MOH H1 741 2.426161210 2.386149629 0.633596855 1 MOH C1 742 1.087441392 1.745005945 3.142453702 1 MOH O1 743 0.973990612 1.658076647 3.137797297 1 MOH H1 744 0.981759054 1.600542994 3.056375381 1 MOH C1 745 1.893876853 0.884014061 1.814569580 1 MOH O1 746 1.964174718 0.958697880 1.714921725 1 MOH H1 747 1.993179174 0.888235950 1.650161755 1 MOH C1 748 2.850195043 2.957933439 2.755280085 1 MOH O1 749 2.754632124 2.989326567 2.653635429 1 MOH H1 750 2.784129222 2.947885726 2.567539109 1 MOH C1 751 3.114749933 1.676228737 3.134377276 1 MOH O1 752 3.255137809 1.701330748 3.123875187 1 MOH H1 753 3.289811715 1.608755553 3.138959911 1 MOH C1 754 1.829908525 1.314779254 2.567119822 1 MOH O1 755 1.749195100 1.197722156 2.551881591 1 MOH H1 756 1.819015641 1.126219330 2.548354961 1 MOH C1 757 1.043220216 2.157532015 2.152264174 1 MOH O1 758 1.135828752 2.099318622 2.060155330 1 MOH H1 759 1.135967907 2.006942622 2.098452220 1 MOH C1 760 0.603710330 1.088958124 3.046699422 1 MOH O1 761 0.515985166 1.097555797 2.934081996 1 MOH H1 762 0.544216191 1.175535029 2.878204921 1 MOH C1 763 0.882661137 1.107222415 0.157756851 1 MOH O1 764 1.005590911 1.039235637 0.184498376 1 MOH H1 765 1.030895122 1.001549013 0.095395018 1 MOH C1 766 2.886313472 0.372616338 2.014316106 1 MOH O1 767 3.023989664 0.361884325 2.051452623 1 MOH H1 768 3.021228560 0.363691382 2.151392176 1 MOH C1 769 1.344376755 0.194401476 2.305753439 1 MOH O1 770 1.262135954 0.290058389 2.373102656 1 MOH H1 771 1.195837818 0.239279724 2.428112590 1 MOH C1 772 1.094362678 1.500860021 0.237392004 1 MOH O1 773 1.232151662 1.536791039 0.224269384 1 MOH H1 774 1.235435732 1.620426885 0.278989153 1 MOH C1 775 0.416811621 2.671673113 2.794375827 1 MOH O1 776 0.472886614 2.802867017 2.804017763 1 MOH H1 777 0.462693879 2.841219711 2.712229003 1 MOH C1 778 2.668124198 0.931531947 3.009108411 1 MOH O1 779 2.538467816 0.878884953 3.038546744 1 MOH H1 780 2.560136772 0.795980696 3.090096082 1 MOH C1 781 2.352354089 3.149430815 2.293341169 1 MOH O1 782 2.392535967 3.227710880 2.406066667 1 MOH H1 783 2.400543614 3.174039964 2.490062546 1 MOH C1 784 0.783090209 0.761584488 2.855022995 1 MOH O1 785 0.896022773 0.731782754 2.937531322 1 MOH H1 786 0.943859951 0.647973937 2.911307569 1 MOH C1 787 1.278267189 2.089640713 2.938717117 1 MOH O1 788 1.215360531 2.058356095 2.814164924 1 MOH H1 789 1.134288241 2.003487485 2.834578515 1 MOH C1 790 1.431817975 1.527221790 2.443982753 1 MOH O1 791 1.488546794 1.535499572 2.312976576 1 MOH H1 792 1.515576562 1.631617682 2.307436004 1 MOH C1 793 0.214631160 1.911935372 1.257393937 1 MOH O1 794 0.325985189 1.937353913 1.171348354 1 MOH H1 795 0.318938233 2.026994058 1.127587761 1 MOH C1 796 0.168939942 0.656314491 1.722092322 1 MOH O1 797 0.036911982 0.604790780 1.703035286 1 MOH H1 798 0.017575724 0.553495944 1.786671080 1 MOH C1 799 1.209332471 1.795946273 1.712775018 1 MOH O1 800 1.266787174 1.669749906 1.677797706 1 MOH H1 801 1.212789182 1.586369377 1.666312671 1 MOH C1 802 1.165656226 3.060600853 1.274933945 1 MOH O1 803 1.053588594 3.139634063 1.234389043 1 MOH H1 804 1.044983591 3.118942545 1.136932315 1 MOH C1 805 0.455213336 2.057097304 1.841205456 1 MOH O1 806 0.447207715 2.195954004 1.807978384 1 MOH H1 807 0.484861451 2.244626475 1.886802154 1 MOH C1 808 1.272925021 0.043314731 0.574338837 1 MOH O1 809 1.368436668 0.006163033 0.674072327 1 MOH H1 810 1.361601622 0.066087459 0.753836663 1 MOH C1 811 2.968882702 0.516350874 3.005835655 1 MOH O1 812 3.072921549 0.614339142 3.010662604 1 MOH H1 813 3.160867621 0.574141734 3.036150836 1 MOH C1 814 2.401871071 2.804298757 2.443860129 1 MOH O1 815 2.259798449 2.818011037 2.452601215 1 MOH H1 816 2.240317986 2.827757538 2.355002492 1 MOH C1 817 0.282091129 0.873078431 2.991633939 1 MOH O1 818 0.285094214 1.010275743 3.031854388 1 MOH H1 819 0.368236681 1.054892549 2.998738269 1 MOH C1 820 2.226665427 2.084944577 1.293623371 1 MOH O1 821 2.221889094 2.009367381 1.172319548 1 MOH H1 822 2.126071682 1.999313528 1.145525137 1 MOH C1 823 0.604434876 1.422387467 1.011088116 1 MOH O1 824 0.565349978 1.489719591 0.891137748 1 MOH H1 825 0.475033690 1.523598859 0.917503696 1 MOH C1 826 2.396275032 2.412379579 2.059497812 1 MOH O1 827 2.318245786 2.531844083 2.068962339 1 MOH H1 828 2.233064465 2.529265171 2.016641234 1 MOH C1 829 2.914897716 0.989181668 0.790147921 1 MOH O1 830 2.804345729 1.070249815 0.830833677 1 MOH H1 831 2.782531390 1.115498380 0.744365778 1 MOH C1 832 2.824139456 1.991397135 0.683035038 1 MOH O1 833 2.752176158 1.900932550 0.767216728 1 MOH H1 834 2.664703001 1.948694726 0.759018060 1 MOH C1 835 2.243085298 1.816749083 2.153939938 1 MOH O1 836 2.298651866 1.703076149 2.087301959 1 MOH H1 837 2.237962226 1.657976601 2.021858832 1 MOH C1 838 1.000708577 0.801610234 1.405560971 1 MOH O1 839 1.143514001 0.795609928 1.410033040 1 MOH H1 840 1.171862179 0.715054743 1.462064201 1 MOH C1 841 0.326181964 1.062776796 0.207057508 1 MOH O1 842 0.268064761 0.953609748 0.135265219 1 MOH H1 843 0.207793227 0.985828684 0.062263324 1 MOH C1 844 1.349563715 1.849864392 1.018030995 1 MOH O1 845 1.432657927 1.898582930 0.912341080 1 MOH H1 846 1.444751274 1.995691050 0.932926625 1 MOH C1 847 1.672579743 0.276808880 1.127920812 1 MOH O1 848 1.609995985 0.355461884 1.229636830 1 MOH H1 849 1.558572444 0.415353933 1.168248225 1 MOH C1 850 1.325706410 0.152220259 1.006698288 1 MOH O1 851 1.322518029 0.170380649 0.864888137 1 MOH H1 852 1.227428346 0.179279055 0.835244133 1 MOH C1 853 1.428041655 0.102788217 1.405511614 1 MOH O1 854 1.308552180 0.174866924 1.436753785 1 MOH H1 855 1.250182029 0.111619162 1.487671757 1 MOH C1 856 1.963622318 0.916690081 0.673799194 1 MOH O1 857 2.080269643 0.836223147 0.654624205 1 MOH H1 858 2.077545852 0.811338894 0.557808137 1 MOH C1 859 1.609340699 0.604132879 1.918606648 1 MOH O1 860 1.539158330 0.728707946 1.920765586 1 MOH H1 861 1.557516246 0.760316754 2.013845480 1 MOH C1 862 0.556329185 3.192886932 0.249708306 1 MOH O1 863 0.591327538 3.294189128 0.155046462 1 MOH H1 864 0.517305567 3.290846704 0.087893101 1 MOH C1 865 1.214023552 2.625002794 2.973250447 1 MOH O1 866 1.133161582 2.631995347 3.090986831 1 MOH H1 867 1.088791603 2.721598989 3.092565887 1 MOH C1 868 2.437910490 1.468114415 0.321807924 1 MOH O1 869 2.331592676 1.429300766 0.234403708 1 MOH H1 870 2.254081784 1.487690214 0.258543634 1 MOH C1 871 1.424874546 3.072438974 2.641599059 1 MOH O1 872 1.415984184 2.944122882 2.579108380 1 MOH H1 873 1.466209877 2.894272392 2.649764641 1 MOH C1 874 0.512710544 0.353060405 0.708046871 1 MOH O1 875 0.486852899 0.252998250 0.609210449 1 MOH H1 876 0.559627524 0.184419022 0.608343159 1 MOH C1 877 1.749446257 0.864559361 2.176831293 1 MOH O1 878 1.609715566 0.835585592 2.167616361 1 MOH H1 879 1.582614345 0.856359775 2.261605459 1 MOH C1 880 2.050075395 2.029444675 2.499382120 1 MOH O1 881 1.922120514 2.073785308 2.453436371 1 MOH H1 882 1.927104774 2.132494906 2.372638211 1 MOH C1 883 0.464923248 2.378688935 2.406311202 1 MOH O1 884 0.535788588 2.358950766 2.528940481 1 MOH H1 885 0.628106565 2.394710455 2.514846595 1 MOH C1 886 2.648366632 0.768063843 2.552684805 1 MOH O1 887 2.781538120 0.819770464 2.559076949 1 MOH H1 888 2.802660386 0.837030485 2.462869178 1 MOH C1 889 2.224135679 1.782486782 3.201905770 1 MOH O1 890 2.196447108 1.890538452 3.291391746 1 MOH H1 891 2.170383624 1.972588898 3.240515237 1 MOH C1 892 0.543668545 2.446660196 0.742873219 1 MOH O1 893 0.658032960 2.361155188 0.735202275 1 MOH H1 894 0.641300672 2.287448431 0.800680051 1 MOH C1 895 2.366159420 1.745206526 1.012834049 1 MOH O1 896 2.392318678 1.604679378 1.016562238 1 MOH H1 897 2.360503171 1.577884338 0.925623728 1 MOH C1 898 1.147499938 2.314102951 0.563063973 1 MOH O1 899 1.072094551 2.430795731 0.529209994 1 MOH H1 900 0.983315820 2.420719837 0.574118902 1 MOH C1 901 0.153109310 0.487459072 0.658742531 1 MOH O1 902 0.137521391 0.468353551 0.799602267 1 MOH H1 903 0.180020483 0.381473672 0.825013160 1 MOH C1 904 2.018232615 2.238408749 2.148647043 1 MOH O1 905 1.971531527 2.273285656 2.279229310 1 MOH H1 906 2.005474959 2.366048251 2.294815792 1 MOH C1 907 0.035666682 2.460121521 2.352800911 1 MOH O1 908 -0.022064217 2.588938268 2.329938621 1 MOH H1 909 -0.075873106 2.581061580 2.246018670 1 MOH C1 910 2.761829713 2.131786902 2.652125732 1 MOH O1 911 2.682747178 2.180363004 2.543332954 1 MOH H1 912 2.598134737 2.127387356 2.537474881 1 MOH C1 913 1.763572012 0.291489345 0.128081015 1 MOH O1 914 1.806992509 0.340377140 0.255259659 1 MOH H1 915 1.787240906 0.437795203 0.266195978 1 MOH C1 916 1.293955145 0.892058529 1.724285896 1 MOH O1 917 1.325374622 0.863474898 1.860832499 1 MOH H1 918 1.401563410 0.799218006 1.852689065 1 MOH C1 919 0.919793663 1.484085666 2.775324458 1 MOH O1 920 0.990829150 1.487835827 2.899378392 1 MOH H1 921 0.994543284 1.394955208 2.936248375 1 MOH C1 922 2.106756147 0.402949037 3.176449459 1 MOH O1 923 1.982058755 0.471078707 3.160281685 1 MOH H1 924 1.980590831 0.485881006 3.061394146 1 MOH C1 925 1.294752791 2.434738705 1.152090428 1 MOH O1 926 1.264281160 2.363918373 1.031652919 1 MOH H1 927 1.171558630 2.389736179 1.004524185 1 MOH C1 928 2.257783191 1.225878816 0.961332067 1 MOH O1 929 2.299573951 1.243955086 0.825772158 1 MOH H1 930 2.319415219 1.158105030 0.778484780 1 MOH C1 931 0.864213122 1.917463209 2.901396566 1 MOH O1 932 0.985358587 1.978302541 2.946913141 1 MOH H1 933 0.959834809 2.040450578 3.020981752 1 MOH C1 934 2.263616095 0.351003300 2.413288378 1 MOH O1 935 2.386143079 0.420631118 2.437543926 1 MOH H1 936 2.364899088 0.505023271 2.486804988 1 MOH C1 937 1.569170613 1.574120684 1.661945590 1 MOH O1 938 1.513698741 1.655769035 1.558477564 1 MOH H1 939 1.419766225 1.671218817 1.589104072 1 MOH C1 940 2.329244242 2.017774107 1.735124769 1 MOH O1 941 2.470116029 2.025515161 1.758467112 1 MOH H1 942 2.497703729 2.025421652 1.854586360 1 MOH C1 943 1.793741451 3.084741696 1.988338785 1 MOH O1 944 1.851453764 3.111275008 2.116458884 1 MOH H1 945 1.937249221 3.156062509 2.091294946 1 MOH C1 946 2.312773519 1.558904676 0.665142236 1 MOH O1 947 2.352383939 1.502474632 0.790426035 1 MOH H1 948 2.357098023 1.402982518 0.781532568 1 MOH C1 949 0.043779351 0.303225722 1.824948081 1 MOH O1 950 -0.013410237 0.424102540 1.875627706 1 MOH H1 951 -0.092091564 0.401885338 1.933209557 1 MOH C1 952 0.617475669 0.318452558 1.068464859 1 MOH O1 953 0.517662699 0.371963058 1.155777912 1 MOH H1 954 0.476909633 0.453343334 1.114347942 1 MOH C1 955 0.443547989 0.988772272 2.412366614 1 MOH O1 956 0.574035326 0.967388058 2.357907096 1 MOH H1 957 0.643013583 1.039154039 2.367480725 1 MOH C1 958 1.198968325 1.260668267 2.687575223 1 MOH O1 959 1.124276395 1.171005824 2.770226971 1 MOH H1 960 1.159900745 1.078297767 2.758559657 1 MOH C1 961 0.068660310 1.380041842 0.191487600 1 MOH O1 962 -0.014326276 1.342693288 0.081187492 1 MOH H1 963 0.045070896 1.304715935 0.010267181 1 MOH C1 964 0.146449213 0.719396442 2.662571888 1 MOH O1 965 0.269366343 0.711089899 2.589967652 1 MOH H1 966 0.322777101 0.636294020 2.629354237 1 MOH C1 967 1.467748605 1.417215563 0.913126876 1 MOH O1 968 1.605217790 1.422821978 0.952116153 1 MOH H1 969 1.632199191 1.336425424 0.994632447 1 MOH C1 970 2.982395428 1.318448349 1.987151667 1 MOH O1 971 2.974804866 1.194754048 1.915796353 1 MOH H1 972 3.055050277 1.181504830 1.857614468 1 MOH C1 973 1.417696900 2.274255987 2.073927334 1 MOH O1 974 1.476093954 2.150723829 2.116101874 1 MOH H1 975 1.443288993 2.137553154 2.209645243 1 MOH C1 976 0.521183154 0.282459240 1.818236945 1 MOH O1 977 0.535991744 0.163448630 1.896126956 1 MOH H1 978 0.610951905 0.105045769 1.864980815 1 MOH C1 979 2.074272375 1.735353060 1.461402589 1 MOH O1 980 2.204222002 1.684868834 1.429574024 1 MOH H1 981 2.194568860 1.643753673 1.338929906 1 MOH C1 982 1.103935260 0.502416154 2.826259967 1 MOH O1 983 0.967706900 0.467588115 2.852298325 1 MOH H1 984 0.969634302 0.368150212 2.862709074 1 MOH C1 985 0.857798633 2.219728212 1.691883950 1 MOH O1 986 0.985517883 2.170433786 1.650554939 1 MOH H1 987 1.068266654 2.185266206 1.704708889 1 MOH C1 988 1.940354934 0.626084623 2.408966738 1 MOH O1 989 1.813008164 0.571688950 2.444654420 1 MOH H1 990 1.817069785 0.473478018 2.426266263 1 MOH C1 991 0.680669634 2.037320922 0.536829420 1 MOH O1 992 0.815754920 1.993845103 0.519194079 1 MOH H1 993 0.845881678 2.013555007 0.425899426 1 MOH C1 994 1.053232826 1.938472339 0.759247414 1 MOH O1 995 0.911764855 1.918579174 0.752882711 1 MOH H1 996 0.881492486 1.928001406 0.658041767 1 MOH C1 997 2.906364817 3.182186440 1.315591855 1 MOH O1 998 2.815043586 3.093133118 1.250944655 1 MOH H1 999 2.730234694 3.107604358 1.301915567 1 MOH C1 1000 1.646388113 2.804579990 0.504154318 1 MOH O1 1001 1.520608779 2.831778651 0.566518684 1 MOH H1 1002 1.443718539 2.795110178 0.514141989 1 MOH C1 1003 1.979091694 0.528911597 1.178843726 1 MOH O1 1004 2.104137258 0.465672240 1.207376054 1 MOH H1 1005 2.181460937 0.507174093 1.159431779 1 MOH C1 1006 3.103096522 2.720917682 1.559616289 1 MOH O1 1007 3.003387556 2.619571136 1.574986025 1 MOH H1 1008 3.017511724 2.558175995 1.497325609 1 MOH C1 1009 0.880923028 3.005373863 0.201166840 1 MOH O1 1010 0.984229845 3.057023718 0.116851355 1 MOH H1 1011 0.997925091 3.150507489 0.149611371 1 MOH C1 1012 3.202447744 2.844884978 2.067712539 1 MOH O1 1013 3.276140887 2.836679208 1.945436092 1 MOH H1 1014 3.281166015 2.928101388 1.905227447 1 MOH C1 1015 2.780302549 2.109243656 1.163609832 1 MOH O1 1016 2.891716144 2.023812730 1.190774082 1 MOH H1 1017 2.867576060 1.934963787 1.151746899 1 MOH C1 1018 0.636845822 0.687326814 0.627588285 1 MOH O1 1019 0.564729964 0.801044385 0.675721447 1 MOH H1 1020 0.615998090 0.883669758 0.652384327 1 MOH C1 1021 2.664309349 1.191549653 0.553998362 1 MOH O1 1022 2.797318122 1.217537139 0.599632323 1 MOH H1 1023 2.832088686 1.280583050 0.530233364 1 MOH C1 1024 3.055287274 1.154468744 1.452041304 1 MOH O1 1025 2.953637700 1.074001635 1.512387596 1 MOH H1 1026 2.866950508 1.122892996 1.522132385 1 MOH C1 1027 1.127835970 0.864598086 3.119743932 1 MOH O1 1028 0.988575085 0.892609918 3.103252454 1 MOH H1 1029 0.940608985 0.833913882 3.038029395 1 MOH C1 1030 1.527548753 0.355855930 0.429885736 1 MOH O1 1031 1.390973254 0.391710084 0.407278512 1 MOH H1 1032 1.392961608 0.464574017 0.338817597 1 MOH C1 1033 2.473562850 0.363934382 1.280160959 1 MOH O1 1034 2.569043455 0.397739072 1.179215212 1 MOH H1 1035 2.642422540 0.329953907 1.183762592 1 MOH C1 1036 2.907573863 1.377206121 0.309267526 1 MOH O1 1037 2.931382378 1.395706017 0.449055810 1 MOH H1 1038 3.024010026 1.361442378 0.464744592 1 MOH C1 1039 1.998096510 2.404604548 1.079852745 1 MOH O1 1040 2.115287986 2.483492860 1.102038072 1 MOH H1 1041 2.136965101 2.532778203 1.017770305 1 MOH C1 1042 1.900051214 2.490564165 0.327451068 1 MOH O1 1043 1.956569918 2.388506821 0.244752036 1 MOH H1 1044 1.875161960 2.331086906 0.236051755 1 MOH C1 1045 0.354148276 0.706881215 1.330780137 1 MOH O1 1046 0.487742817 0.747440806 1.361711134 1 MOH H1 1047 0.551552445 0.671742637 1.347635820 1 MOH C1 1048 2.702445879 2.404527967 0.663240625 1 MOH O1 1049 2.590623626 2.387000972 0.575842902 1 MOH H1 1050 2.613483899 2.331410222 0.495923675 1 MOH C1 1051 0.290168426 1.797447623 2.857651841 1 MOH O1 1052 0.340814282 1.744121981 2.980291900 1 MOH H1 1053 0.265366319 1.740818892 3.045841032 1 MOH C1 1054 0.677977378 2.301585693 2.050931795 1 MOH O1 1055 0.547335707 2.337127434 2.004903096 1 MOH H1 1056 0.528552322 2.419918835 2.057749692 1 MOH C1 1057 2.609174648 1.061854986 2.066844286 1 MOH O1 1058 2.539322575 1.123204636 2.175502159 1 MOH H1 1059 2.607081665 1.156528174 2.241063212 1 MOH C1 1060 2.838630394 3.151417484 2.243260909 1 MOH O1 1061 2.841380603 3.292134674 2.217950951 1 MOH H1 1062 2.748003680 3.327922221 2.217990074 1 MOH C1 1063 2.436658432 0.300917770 1.724151012 1 MOH O1 1064 2.307300139 0.342307110 1.679399019 1 MOH H1 1065 2.295678735 0.317457705 1.583235369 1 MOH C1 1066 2.215083162 2.616535121 0.113772789 1 MOH O1 1067 2.309483732 2.567429194 0.209305821 1 MOH H1 1068 2.328984901 2.470526680 0.194153088 1 MOH C1 1069 1.031168974 0.710732019 0.895089585 1 MOH O1 1070 0.916446277 0.646702443 0.838624851 1 MOH H1 1071 0.926121523 0.651499283 0.739209671 1 MOH C1 1072 3.203792379 2.079845472 1.035580758 1 MOH O1 1073 3.066526882 2.063279136 0.999072581 1 MOH H1 1074 3.023905167 2.041681147 1.086918524 1 MOH C1 1075 2.931273882 0.776027817 0.098774951 1 MOH O1 1076 2.909466347 0.859802753 0.212599015 1 MOH H1 1077 2.953531967 0.826103120 0.295800963 1 MOH C1 1078 2.139441304 0.120855345 2.673952298 1 MOH O1 1079 2.157690638 0.087742418 2.811865026 1 MOH H1 1080 2.252361637 0.109364328 2.835737467 1 MOH C1 1081 1.885788966 3.208448843 0.782231050 1 MOH O1 1082 1.849079592 3.077364493 0.826036602 1 MOH H1 1083 1.750445545 3.066756627 0.838638191 1 MOH C1 1084 1.639729201 2.570077795 2.208194933 1 MOH O1 1085 1.688172051 2.618270963 2.082576191 1 MOH H1 1086 1.659559024 2.712913691 2.067608069 1 MOH C1 1087 2.900066527 2.419017331 0.995937936 1 MOH O1 1088 2.959013850 2.317475667 0.914305902 1 MOH H1 1089 2.980123134 2.238476704 0.971869407 1 MOH C1 1090 1.028506033 2.059719003 1.286024812 1 MOH O1 1091 1.088132517 2.075081724 1.415090470 1 MOH H1 1092 1.029810752 2.132592317 1.472458571 1 MOH C1 1093 1.526741802 0.341530739 2.698276911 1 MOH O1 1094 1.392940497 0.307513789 2.661005000 1 MOH H1 1095 1.351560197 0.384962182 2.613157210 1 MOH C1 1096 2.502929066 1.805709444 2.434923100 1 MOH O1 1097 2.419357224 1.808196348 2.550935609 1 MOH H1 1098 2.340889353 1.746986057 2.541132952 1 MOH C1 1099 0.496297910 0.497218540 3.182677979 1 MOH O1 1100 0.370115358 0.501953409 3.249795141 1 MOH H1 1101 0.386666403 0.584176962 3.304250151 1 MOH C1 1102 0.070612534 1.930975337 1.572883922 1 MOH O1 1103 0.034753963 1.807689769 1.509922178 1 MOH H1 1104 0.045120985 1.732478325 1.575004913 1 MOH C1 1105 1.807000289 2.236384064 0.598539607 1 MOH O1 1106 1.691776665 2.281154393 0.670431071 1 MOH H1 1107 1.725192211 2.362476060 0.718077539 1 MOH C1 1108 1.588950761 2.609152724 1.024370911 1 MOH O1 1109 1.640984876 2.667544206 0.904652338 1 MOH H1 1110 1.712702265 2.730719049 0.934072742 1 MOH C1 1111 2.191334403 0.064642741 0.519925148 1 MOH O1 1112 2.131415887 -0.007360161 0.411876605 1 MOH H1 1113 2.152948033 -0.105003050 0.413368678 1 MOH C1 1114 0.398436250 0.242352520 2.555849450 1 MOH O1 1115 0.417953509 0.377066352 2.512020408 1 MOH H1 1116 0.409467612 0.393289228 2.413710650 1 MOH C1 1117 0.937615427 0.088326595 2.961934949 1 MOH O1 1118 0.994357721 0.187974968 2.876496133 1 MOH H1 1119 1.088157693 0.167254989 2.848706879 1 MOH C1 1120 2.397253532 0.915613373 0.769885558 1 MOH O1 1121 2.306633470 1.004862409 0.704524658 1 MOH H1 1122 2.221041467 0.959577604 0.679558817 1 MOH C1 1123 0.295325763 1.002348977 0.720096314 1 MOH O1 1124 0.303857421 0.876344850 0.653018185 1 MOH H1 1125 0.396300948 0.839500534 0.662851127 1 MOH C1 1126 0.934221972 2.827494058 1.857661085 1 MOH O1 1127 0.858884056 2.721500102 1.798168598 1 MOH H1 1128 0.869595143 2.715597935 1.698919165 1 MOH C1 1129 2.039864207 2.850122325 0.475674241 1 MOH O1 1130 2.160486961 2.917735309 0.439235630 1 MOH H1 1131 2.223306170 2.840324971 0.431401003 1 MOH C1 1132 1.544124285 1.911949688 1.819366114 1 MOH O1 1133 1.587214832 2.034110898 1.879942343 1 MOH H1 1134 1.543721197 2.059847290 1.966232213 1 MOH C1 1135 1.891954766 1.212959341 3.200583520 1 MOH O1 1136 1.999190678 1.124420023 3.233921376 1 MOH H1 1137 2.087443422 1.156691706 3.199715938 1 MOH C1 1138 0.142866202 1.699346830 2.076264338 1 MOH O1 1139 0.127392314 1.617896115 1.959750141 1 MOH H1 1140 0.143578094 1.526107336 1.995983254 1 MOH C1 1141 0.953487530 0.521775540 0.497011494 1 MOH O1 1142 0.938504122 0.646705855 0.564961804 1 MOH H1 1143 0.987016709 0.719502174 0.516513676 1 MOH C1 1144 2.406049739 2.071431113 0.706015442 1 MOH O1 1145 2.514699422 2.026016194 0.787144787 1 MOH H1 1146 2.489770372 2.037730431 0.883276544 1 MOH C1 1147 2.561510025 2.868811026 3.071752484 1 MOH O1 1148 2.685751129 2.929685802 3.035593127 1 MOH H1 1149 2.664903689 3.005406690 2.973692199 1 MOH C1 1150 0.346535562 2.144859834 1.486071539 1 MOH O1 1151 0.437537501 2.237013208 1.546699024 1 MOH H1 1152 0.420819242 2.223930155 1.644419708 1 MOH C1 1153 0.325445027 0.307798379 0.323574669 1 MOH O1 1154 0.280083515 0.213002548 0.420555281 1 MOH H1 1155 0.341874268 0.230707095 0.497161074 1 MOH C1 1156 1.009562779 2.931772060 2.997038445 1 MOH O1 1157 1.030463383 2.875142466 3.126675514 1 MOH H1 1158 0.994334465 2.935792437 3.197501227 1 MOH C1 1159 0.043937062 3.179128724 0.446220943 1 MOH O1 1160 0.183358413 3.185404577 0.415036427 1 MOH H1 1161 0.222939636 3.276913886 0.422743143 1 MOH C1 1162 2.913304984 1.355067770 3.068829641 1 MOH O1 1163 2.896975607 1.338347376 2.927750745 1 MOH H1 1164 2.971074542 1.388707674 2.883330111 1 MOH C1 1165 3.063717718 0.198518497 2.434351661 1 MOH O1 1166 3.057879885 0.194402462 2.291528747 1 MOH H1 1167 2.967723698 0.157543867 2.268872472 1 MOH C1 1168 0.335846692 1.684817906 0.201758229 1 MOH O1 1169 0.351578875 1.716650963 0.063233439 1 MOH H1 1170 0.411978845 1.793171150 0.040950845 1 MOH C1 1171 2.353009888 3.011727837 0.182521655 1 MOH O1 1172 2.370790488 3.059265054 0.316212395 1 MOH H1 1173 2.316640014 3.004008236 0.379571721 1 MOH C1 1174 1.114280069 0.505664855 3.208035008 1 MOH O1 1175 1.130407357 0.554060094 3.341630515 1 MOH H1 1176 1.051641310 0.605297136 3.375845955 1 MOH C1 1177 1.419256143 1.303893219 0.585224647 1 MOH O1 1178 1.340631678 1.215771226 0.665860099 1 MOH H1 1179 1.268061759 1.270227107 0.707909627 1 MOH C1 1180 3.182491522 0.797063777 0.460976408 1 MOH O1 1181 3.047480238 0.772365764 0.420833512 1 MOH H1 1182 2.997100182 0.737067108 0.499674221 1 MOH C1 1183 1.306484934 1.323222176 2.170096964 1 MOH O1 1184 1.440346300 1.363358042 2.139771056 1 MOH H1 1185 1.457956253 1.430747398 2.211524610 1 MOH C1 1186 0.251639024 2.635605963 0.449601397 1 MOH O1 1187 0.163441719 2.636641337 0.562160081 1 MOH H1 1188 0.114768351 2.723977652 0.560352033 1 MOH C1 1189 3.109589500 1.974779842 0.198349816 1 MOH O1 1190 3.036355739 1.932230475 0.313570115 1 MOH H1 1191 2.952172922 1.890189399 0.279720462 1 MOH C1 1192 0.196141043 0.444903756 2.939660495 1 MOH O1 1193 0.154888197 0.452575513 3.076379166 1 MOH H1 1194 0.241591417 0.451879577 3.126199480 1 MOH C1 1195 0.502004396 2.124849683 2.764236547 1 MOH O1 1196 0.485432927 2.266777692 2.758442719 1 MOH H1 1197 0.506466644 2.300633631 2.666729255 1 MOH C1 1198 1.370767316 0.202962430 2.993923013 1 MOH O1 1199 1.284124953 0.202530571 2.880158194 1 MOH H1 1200 1.334233780 0.215305287 2.794566658 1 MOH C1 1201 2.193158298 0.150291870 1.033228840 1 MOH O1 1202 2.272891005 0.057845083 1.107675013 1 MOH H1 1203 2.284008054 -0.020692655 1.046779762 1 MOH C1 1204 1.003089209 0.953319290 0.533262665 1 MOH O1 1205 0.999457230 0.875545427 0.413315418 1 MOH H1 1206 0.984532308 0.940235174 0.338532531 1 MOH C1 1207 0.837099456 2.547510113 2.450958292 1 MOH O1 1208 0.779606437 2.432636740 2.513796790 1 MOH H1 1209 0.802671335 2.412235705 2.608937825 1 MOH C1 1210 1.813418611 1.633946494 0.809950364 1 MOH O1 1211 1.832481399 1.492256474 0.813100816 1 MOH H1 1212 1.746548959 1.445995884 0.834908415 1 MOH C1 1213 2.818905421 0.826723247 2.217343851 1 MOH O1 1214 2.874186710 0.919505213 2.311074378 1 MOH H1 1215 2.973651636 0.909358429 2.313019880 1 MOH C1 1216 1.777009841 0.684029228 0.363313568 1 MOH O1 1217 1.809599520 0.609057239 0.245994522 1 MOH H1 1218 1.851261207 0.669052642 0.177694786 1 MOH C1 1219 1.078094669 0.493936804 2.099775828 1 MOH O1 1220 1.070020613 0.593684865 2.201924079 1 MOH H1 1221 1.094850076 0.672279277 2.145298903 1 MOH C1 1222 1.556392098 1.866924983 3.074566298 1 MOH O1 1223 1.686062146 1.860546088 3.134518063 1 MOH H1 1224 1.690643386 1.775237942 3.186494283 1 MOH C1 1225 0.999091412 0.127181362 2.071043949 1 MOH O1 1226 0.968986491 -0.011437308 2.052929257 1 MOH H1 1227 0.983584066 -0.066418410 2.135172730 1 MOH C1 1228 2.008160839 2.576006297 1.940558461 1 MOH O1 1229 2.103070960 2.470768576 1.921362315 1 MOH H1 1230 2.066391222 2.392629137 1.870876429 1 MOH C1 1231 2.202900975 1.390454040 2.805618309 1 MOH O1 1232 2.169077971 1.515575073 2.866035330 1 MOH H1 1233 2.072130082 1.514593209 2.890533128 1 MOH C1 1234 0.052843659 1.091249856 2.734125120 1 MOH O1 1235 -0.078072906 1.142914825 2.708802432 1 MOH H1 1236 -0.144570443 1.068237458 2.707630030 1 MOH C1 1237 2.134520447 0.887563739 1.077935917 1 MOH O1 1238 2.232432601 0.867873299 1.180282044 1 MOH H1 1239 2.316506318 0.914647039 1.153008939 1 MOH C1 1240 1.068818835 2.641708991 0.226341418 1 MOH O1 1241 1.170103988 2.568789264 0.296150841 1 MOH H1 1242 1.129356808 2.514529697 0.369605340 1 MOH C1 1243 3.176589085 1.294533045 0.929707413 1 MOH O1 1244 3.295240005 1.220358082 0.959188393 1 MOH H1 1245 3.367979443 1.281511009 0.990321767 1 MOH C1 1246 2.732451061 0.038801902 2.919939647 1 MOH O1 1247 2.614342864 -0.032129843 2.958258433 1 MOH H1 1248 2.536536703 0.030109158 2.966773253 1 MOH C1 1249 0.877234717 2.101649263 2.466494482 1 MOH O1 1250 0.844713628 1.973367034 2.412304393 1 MOH H1 1251 0.776073123 1.974098969 2.339585996 1 MOH C1 1252 1.284885375 2.089408526 2.419289928 1 MOH O1 1253 1.384074099 2.187305305 2.387233853 1 MOH H1 1254 1.415427221 2.213561026 2.478489742 1 MOH C1 1255 0.297705219 1.407655957 3.078193609 1 MOH O1 1256 0.237850662 1.515346966 3.150783756 1 MOH H1 1257 0.307058220 1.582684062 3.176784227 1 MOH C1 1258 0.676908472 2.195841396 1.329959405 1 MOH O1 1259 0.610374348 2.318222474 1.362295879 1 MOH H1 1260 0.537026254 2.303320621 1.428613253 1 MOH C1 1261 0.035716490 0.990970876 2.381095912 1 MOH O1 1262 -0.079009848 0.923160673 2.329240635 1 MOH H1 1263 -0.053966291 0.826921416 2.318713419 1 MOH C1 1264 2.526719861 0.153790858 0.289488385 1 MOH O1 1265 2.479322353 0.080535496 0.402785738 1 MOH H1 1266 2.462720795 -0.010044537 0.363803168 1 MOH C1 1267 0.440495743 2.374772829 3.082870116 1 MOH O1 1268 0.350921790 2.348492816 3.191200778 1 MOH H1 1269 0.281302450 2.420046813 3.185440085 1 MOH C1 1270 1.392656837 0.217571714 1.931183588 1 MOH O1 1271 1.442298340 0.089467813 1.891506332 1 MOH H1 1272 1.496680672 0.107523102 1.809551687 1 MOH C1 1273 2.060563090 0.778552129 0.017216316 1 MOH O1 1274 1.942863031 0.702517484 0.045768656 1 MOH H1 1275 1.934121147 0.613536169 0.000981272 1 MOH C1 1276 1.827911082 2.586912757 3.105512514 1 MOH O1 1277 1.759713211 2.633016292 3.222442511 1 MOH H1 1278 1.671553853 2.672614477 3.196753902 1 MOH C1 1279 1.334047945 0.486783841 0.769423298 1 MOH O1 1280 1.251860419 0.445996846 0.659738212 1 MOH H1 1281 1.313117855 0.440799558 0.580868007 1 MOH C1 1282 2.730931695 2.987295658 0.364262247 1 MOH O1 1283 2.856522760 2.962687884 0.428064702 1 MOH H1 1284 2.841311116 2.915928924 0.515140546 1 MOH C1 1285 1.737675585 2.349433532 1.884763630 1 MOH O1 1286 1.642011825 2.448074555 1.845172517 1 MOH H1 1287 1.654039390 2.512522757 1.920682518 1 MOH C1 1288 0.318843592 1.723873943 0.913521964 1 MOH O1 1289 0.332462695 1.584055009 0.940257263 1 MOH H1 1290 0.289182659 1.562579154 1.027810842 1 MOH C1 1291 2.063986769 1.042237782 2.498535801 1 MOH O1 1292 1.932003627 1.010313531 2.543361479 1 MOH H1 1293 1.946413418 0.965163398 2.631417249 1 MOH C1 1294 0.736770834 3.135400687 1.774646106 1 MOH O1 1295 0.731578998 3.212715026 1.894832251 1 MOH H1 1296 0.821029068 3.198718878 1.937291493 1 MOH C1 1297 2.450984351 1.636499746 1.650471357 1 MOH O1 1298 2.313359975 1.600806852 1.665799351 1 MOH H1 1299 2.267278529 1.629462909 1.581803341 1 MOH C1 1300 2.717798672 1.127781842 2.733427601 1 MOH O1 1301 2.680156001 1.223796632 2.832491424 1 MOH H1 1302 2.761471567 1.264247322 2.874342642 1 MOH C1 1303 0.289964731 2.593440726 1.844367757 1 MOH O1 1304 0.268062926 2.669983968 1.963157103 1 MOH H1 1305 0.186017499 2.725677036 1.950240776 1 MOH C1 1306 0.236832828 1.328085029 2.175167578 1 MOH O1 1307 0.194367967 1.377712073 2.047969348 1 MOH H1 1308 0.227925869 1.318595909 1.974626707 1 MOH C1 1309 0.639486838 2.514098151 1.700970101 1 MOH O1 1310 0.607297038 2.651045396 1.726636875 1 MOH H1 1311 0.686922631 2.689334355 1.773473990 1 MOH C1 1312 0.789931390 2.566644082 3.138834338 1 MOH O1 1313 0.735401459 2.607026704 3.012954514 1 MOH H1 1314 0.710406292 2.703814122 3.010224912 1 MOH C1 1315 0.206436248 0.385389478 2.167772278 1 MOH O1 1316 0.338956183 0.369024416 2.218956572 1 MOH H1 1317 0.365270801 0.273932175 2.202677669 1 MOH C1 1318 3.187756962 1.503332131 2.764608449 1 MOH O1 1319 3.105387244 1.396066738 2.811068136 1 MOH H1 1320 3.121758109 1.322999005 2.744787710 1 MOH C1 1321 1.232356448 0.873565951 2.621703857 1 MOH O1 1322 1.245919815 0.941016327 2.747065496 1 MOH H1 1323 1.297966287 0.875031397 2.801260950 1 MOH C1 1324 2.584651554 2.914519239 2.007982200 1 MOH O1 1325 2.532772487 3.035295336 1.951671272 1 MOH H1 1326 2.607795044 3.066638126 1.893454078 1 MOH C1 1327 2.040610729 1.553389513 1.100405849 1 MOH O1 1328 2.136920951 1.545031173 1.205780512 1 MOH H1 1329 2.198163910 1.466058183 1.202236237 1 MOH C1 1330 1.303550854 0.538555617 1.655889619 1 MOH O1 1331 1.248798659 0.585151159 1.532271684 1 MOH H1 1332 1.223939574 0.515495223 1.464965712 1 MOH C1 1333 0.687296951 0.386282752 2.197263174 1 MOH O1 1334 0.774225437 0.348004732 2.304165300 1 MOH H1 1335 0.825260776 0.431694321 2.323950699 1 MOH C1 1336 1.648863699 0.451681265 1.548453269 1 MOH O1 1337 1.644326284 0.315904966 1.503805603 1 MOH H1 1338 1.614067076 0.321578205 1.408662602 1 MOH C1 1339 1.764618202 2.084468105 1.442350664 1 MOH O1 1340 1.767290626 1.988918031 1.335990928 1 MOH H1 1341 1.735971008 1.904687738 1.379858215 1 MOH C1 1342 2.032933159 2.332824889 2.787050534 1 MOH O1 1343 2.162348713 2.385625215 2.756837580 1 MOH H1 1344 2.149828301 2.475059189 2.799788691 1 MOH C1 1345 2.473826318 0.000203676 1.378746243 1 MOH O1 1346 2.559802880 -0.108608739 1.343843877 1 MOH H1 1347 2.521128491 -0.189518008 1.299594601 1 MOH C1 1348 2.605592671 1.379696704 0.946659238 1 MOH O1 1349 2.497908946 1.364668391 1.039543913 1 MOH H1 1350 2.463466960 1.458511889 1.042216847 1 MOH C1 1351 2.583626633 2.365313484 1.470520641 1 MOH O1 1352 2.527495605 2.457663471 1.376872859 1 MOH H1 1353 2.430893465 2.431891477 1.374917150 1 MOH C1 1354 2.288321931 2.672892894 0.871436331 1 MOH O1 1355 2.184368522 2.575085155 0.862695172 1 MOH H1 1356 2.227984385 2.495071383 0.821519377 1 MOH C1 1357 1.048435336 1.136974927 1.472506932 1 MOH O1 1358 0.931691584 1.128689054 1.554677353 1 MOH H1 1359 0.946303905 1.073000760 1.636441031 1 MOH C1 1360 1.984056407 2.694347478 2.353748767 1 MOH O1 1361 1.988941272 2.551545856 2.359513789 1 MOH H1 1362 2.047533706 2.511486475 2.429956456 1 MOH C1 1363 0.523800707 0.749572484 1.851112324 1 MOH O1 1364 0.432561019 0.836997429 1.784166556 1 MOH H1 1365 0.468310074 0.856790400 1.692896373 1 MOH C1 1366 0.535112572 1.323520380 2.656475083 1 MOH O1 1367 0.515203232 1.323295049 2.798082761 1 MOH H1 1368 0.494422579 1.419564130 2.815415503 1 MOH C1 1369 0.247052950 2.194567673 0.667794248 1 MOH O1 1370 0.259149641 2.257123171 0.795818519 1 MOH H1 1371 0.217179578 2.347793979 0.799980383 1 MOH C1 1372 0.613460629 2.931156090 3.115351760 1 MOH O1 1373 0.643321327 2.839841640 3.009428857 1 MOH H1 1374 0.569938626 2.838934600 2.941501250 1 MOH C1 1375 2.685523398 1.892419113 1.496564978 1 MOH O1 1376 2.684470871 1.995408238 1.595772404 1 MOH H1 1377 2.603120059 1.998763926 1.653830925 1 MOH C1 1378 1.311564844 1.633517043 2.879197562 1 MOH O1 1379 1.408677517 1.651747114 2.775823316 1 MOH H1 1380 1.397271563 1.747702927 2.750086300 1 MOH C1 1381 0.061342650 0.384320182 1.228998776 1 MOH O1 1382 -0.043492388 0.360018482 1.323171703 1 MOH H1 1383 -0.067190607 0.445650373 1.369058224 1 MOH C1 1384 1.143470248 2.815776240 2.597223821 1 MOH O1 1385 1.238609936 2.750249902 2.512939106 1 MOH H1 1386 1.319659296 2.807547688 2.525103016 1 MOH C1 1387 2.818765930 1.246702727 2.404805066 1 MOH O1 1388 2.737849678 1.148947166 2.338883445 1 MOH H1 1389 2.794099983 1.066766373 2.329816119 1 MOH C1 1390 1.958857118 0.631863487 1.512130817 1 MOH O1 1391 2.006173238 0.765732337 1.529152221 1 MOH H1 1392 2.095918970 0.763136710 1.485118493 1 MOH C1 1393 0.273053321 1.410776254 1.261339235 1 MOH O1 1394 0.223714384 1.516929741 1.179202020 1 MOH H1 1395 0.143633089 1.551788909 1.227903427 1 MOH C1 1396 1.904685313 1.908193653 1.793756983 1 MOH O1 1397 1.847742090 2.038005725 1.812611515 1 MOH H1 1398 1.748613436 2.026381686 1.806415809 1 MOH C1 1399 3.100948735 1.547009103 1.337861209 1 MOH O1 1400 3.217867688 1.620686918 1.301108729 1 MOH H1 1401 3.231360031 1.687724917 1.374073507 1 MOH C1 1402 0.278015103 2.140308257 0.298467547 1 MOH O1 1403 0.362008891 2.145550560 0.182853223 1 MOH H1 1404 0.337467108 2.228436551 0.132577908 1 MOH C1 1405 2.947057895 2.056571430 2.967889972 1 MOH O1 1406 2.822448005 2.013117016 3.022968485 1 MOH H1 1407 2.769156058 1.944748066 2.973112168 1 MOH C1 1408 0.218306531 1.072331117 1.475924610 1 MOH O1 1409 0.273990656 1.086428113 1.606881085 1 MOH H1 1410 0.351755066 1.024559502 1.595702317 1 MOH C1 1411 0.704885367 1.344150214 1.693661955 1 MOH O1 1412 0.847412335 1.340965614 1.682462341 1 MOH H1 1413 0.867418288 1.259551649 1.627950591 1 MOH C1 1414 1.643295502 0.251213063 0.758846461 1 MOH O1 1415 1.690796675 0.378624706 0.714584328 1 MOH H1 1416 1.758317039 0.347830511 0.647556596 1 MOH C1 1417 1.078117217 3.111282530 0.854960060 1 MOH O1 1418 1.069236728 3.050714965 0.984197680 1 MOH H1 1419 1.091240631 2.953613451 0.974863360 1 MOH C1 1420 0.607069327 0.627168397 2.583496943 1 MOH O1 1421 0.523443394 0.547767089 2.668064553 1 MOH H1 1422 0.487633030 0.475123541 2.609408460 1 MOH C1 1423 2.449304730 0.639816561 0.076285273 1 MOH O1 1424 2.549603446 0.620069160 -0.023714273 1 MOH H1 1425 2.621381607 0.558851375 0.009456265 1 MOH C1 1426 0.739339086 1.704423751 1.677050453 1 MOH O1 1427 0.645357894 1.795129135 1.735270640 1 MOH H1 1428 0.565888926 1.809808040 1.676370635 1 MOH C1 1429 3.085548236 0.622986507 0.949856967 1 MOH O1 1430 3.117388718 0.584340383 0.815909506 1 MOH H1 1431 3.204311008 0.535511440 0.823671670 1 MOH C1 1432 1.656440491 1.882159042 2.253998875 1 MOH O1 1433 1.649810694 1.739525934 2.261819891 1 MOH H1 1434 1.701634375 1.697486592 2.187341732 1 MOH C1 1435 1.617909408 0.995220282 1.571017599 1 MOH O1 1436 1.554462370 1.103010133 1.501699577 1 MOH H1 1437 1.619670718 1.141208993 1.436211312 1 MOH C1 1438 2.692363000 0.369497047 3.181748291 1 MOH O1 1439 2.715855900 0.460180406 3.289793900 1 MOH H1 1440 2.804739064 0.433411103 3.326985072 1 MOH C1 1441 0.748716605 1.110686262 0.802401576 1 MOH O1 1442 0.668858333 1.073135869 0.689877199 1 MOH H1 1443 0.688111605 1.151653093 0.631018452 1 MOH C1 1444 0.978708975 0.616830342 2.501988387 1 MOH O1 1445 0.912314253 0.546191281 2.396864292 1 MOH H1 1446 0.970188332 0.572327659 2.319614807 1 MOH C1 1447 1.294435960 3.033937600 1.663634002 1 MOH O1 1448 1.295577461 2.931247985 1.564122016 1 MOH H1 1449 1.392190545 2.933835498 1.538446904 1 MOH C1 1450 2.150890822 1.088526122 0.311963049 1 MOH O1 1451 2.053057195 1.010165456 0.243132826 1 MOH H1 1452 2.028922755 1.060203852 0.159984233 1 MOH C1 1453 2.712018468 2.546018879 0.135943903 1 MOH O1 1454 2.735659414 2.407225878 0.160984316 1 MOH H1 1455 2.726533457 2.357009165 0.074990137 1 MOH C1 1456 3.029674514 0.228605950 0.860186306 1 MOH O1 1457 2.899063384 0.226601056 0.918375895 1 MOH H1 1458 2.881505207 0.128159438 0.919356549 1 MOH C1 1459 1.106638699 1.922576469 0.314750290 1 MOH O1 1460 0.963840261 1.929905267 0.316880512 1 MOH H1 1461 0.916314456 1.855547722 0.269845895 1 MOH C1 1462 2.127993188 0.188314003 1.405564897 1 MOH O1 1463 2.201970260 0.309196794 1.424647853 1 MOH H1 1464 2.174539267 0.380110510 1.359695686 1 MOH C1 1465 2.499620792 2.695052614 0.478393101 1 MOH O1 1466 2.392930886 2.735741860 0.392303977 1 MOH H1 1467 2.368120089 2.663152725 0.328153781 1 MOH C1 1468 3.093621688 2.264059457 0.605003112 1 MOH O1 1469 3.020563362 2.376787017 0.654037639 1 MOH H1 1470 2.992043505 2.357597127 0.747943780 1 MOH C1 1471 0.375879536 0.647333915 0.940496936 1 MOH O1 1472 0.458025347 0.593965260 1.044675295 1 MOH H1 1473 0.543703368 0.643338434 1.029790253 1 MOH C1 1474 2.714073426 2.574820387 1.752101993 1 MOH O1 1475 2.793402640 2.689599022 1.720764257 1 MOH H1 1476 2.878239809 2.658028442 1.678267795 1 MOH C1 1477 0.690363717 1.308371952 0.390846749 1 MOH O1 1478 0.697035585 1.293594413 0.532929128 1 MOH H1 1479 0.676056377 1.374358504 0.588038585 1 MOH C1 1480 3.124176742 0.621169884 2.186374448 1 MOH O1 1481 3.087391771 0.672195770 2.314798569 1 MOH H1 1482 3.020851895 0.604486497 2.346229540 1 MOH C1 1483 0.499705783 1.115097119 1.137690898 1 MOH O1 1484 0.584111317 1.172171119 1.238012337 1 MOH H1 1485 0.679768745 1.170901147 1.208891240 1 MOH C1 1486 0.767152945 0.322146028 0.234177760 1 MOH O1 1487 0.805559782 0.204852887 0.161943932 1 MOH H1 1488 0.725236307 0.146685389 0.149110612 1 MOH C1 1489 1.573223753 1.107996557 1.991809798 1 MOH O1 1490 1.629320344 1.206021195 2.079525985 1 MOH H1 1491 1.561040834 1.266351448 2.120734933 1 MOH C1 1492 0.055536719 0.905164512 1.092835464 1 MOH O1 1493 -0.017156484 1.005769444 1.163854116 1 MOH H1 1494 -0.027217842 1.092670882 1.115409266 1 MOH C1 1495 1.913583381 1.983387363 1.031152573 1 MOH O1 1496 1.957505417 2.056767248 1.145762871 1 MOH H1 1497 1.882775200 2.051441194 1.211997491 1 MOH C1 1498 0.558131255 2.791104550 0.315425837 1 MOH O1 1499 0.602088712 2.906126106 0.388140098 1 MOH H1 1500 0.526716543 2.951977801 0.435221509 1 MOH C1 1501 3.157371616 1.905818511 2.691636240 1 MOH O1 1502 3.188380146 2.005356334 2.789514425 1 MOH H1 1503 3.191397848 1.964571384 2.880769455 1 MOH C1 1504 1.104694246 1.267087670 3.098368286 1 MOH O1 1505 0.982566019 1.258665406 3.024454326 1 MOH H1 1506 1.005653157 1.201096348 2.946014656 1 MOH C1 1507 2.673999561 2.310620511 3.012053269 1 MOH O1 1508 2.729077174 2.281907892 3.140859643 1 MOH H1 1509 2.782449740 2.199853069 3.120405583 1 MOH C1 1510 2.354440802 0.689676343 1.410809197 1 MOH O1 1511 2.247340122 0.784428950 1.411704508 1 MOH H1 1512 2.259006615 0.838092307 1.328133338 1 MOH C1 1513 0.614292241 1.531807926 3.018136393 1 MOH O1 1514 0.516197863 1.555906667 2.916914054 1 MOH H1 1515 0.473113971 1.643222386 2.939711871 1 MOH C1 1516 1.029245665 1.459897227 1.927457036 1 MOH O1 1517 1.030209865 1.519287714 1.797376523 1 MOH H1 1518 0.962500326 1.461567947 1.751727420 1 MOH C1 1519 1.385777042 0.620090188 2.409317902 1 MOH O1 1520 1.303166251 0.533363814 2.487442641 1 MOH H1 1521 1.296597727 0.442689313 2.445789436 1 MOH C1 1522 1.161601549 2.364323880 1.861329340 1 MOH O1 1523 1.162694189 2.222966146 1.839732420 1 MOH H1 1524 1.169005510 2.175209242 1.927364902 1 MOH C1 1525 0.075037696 0.590214222 0.168822376 1 MOH O1 1526 -0.005475387 0.546543529 0.059004752 1 MOH H1 1527 0.047484792 0.487814413 -0.002200708 1 MOH C1 1528 3.097424741 0.475786395 2.698877376 1 MOH O1 1529 2.967249585 0.460558867 2.641678126 1 MOH H1 1530 2.898060720 0.483655984 2.710084400 1 MOH C1 1531 0.050895757 2.534552817 0.862476758 1 MOH O1 1532 0.170797484 2.516573397 0.786646807 1 MOH H1 1533 0.171125543 2.568720655 0.701320573 1 MOH C1 1534 1.451814024 2.745193506 1.919752764 1 MOH O1 1535 1.570182652 2.821038237 1.945939738 1 MOH H1 1536 1.534037102 2.913621912 1.956974239 END VELOCITY # first 24 chars ignored 1 MOH C1 1 -0.021979506 0.132654319 0.097176913 1 MOH O1 2 -0.220281367 -0.304012218 0.205854643 1 MOH H1 3 0.265443275 -0.446370899 0.338952981 1 MOH C1 4 -0.027158036 0.156371341 -0.146183165 1 MOH O1 5 -0.251664329 0.196804440 -0.309470757 1 MOH H1 6 -3.467623261 -0.634485701 0.737971406 1 MOH C1 7 0.651455615 -0.163796646 0.248132082 1 MOH O1 8 -0.137030745 0.314599005 0.216382653 1 MOH H1 9 0.014251635 1.078788172 0.540659203 1 MOH C1 10 -0.366806767 0.141051437 -0.303665151 1 MOH O1 11 -0.277121811 -0.444033572 -0.361213791 1 MOH H1 12 -2.207797427 -2.644138055 1.524665290 1 MOH C1 13 -0.450304839 0.281084176 -0.409467017 1 MOH O1 14 -0.122140080 0.135535317 -0.350131244 1 MOH H1 15 0.280166726 0.771347400 -0.271371830 1 MOH C1 16 -0.241966520 -0.291768730 0.106802548 1 MOH O1 17 0.674307515 0.514426791 0.252068008 1 MOH H1 18 0.778150890 1.341701040 2.691015782 1 MOH C1 19 -0.019249829 0.008824704 -0.120427950 1 MOH O1 20 -0.535675454 -0.009192586 -0.146235932 1 MOH H1 21 -0.474863576 -0.056229790 0.001072726 1 MOH C1 22 -0.273517146 -0.021722626 0.407928229 1 MOH O1 23 -0.095334522 -0.356930360 -0.048406959 1 MOH H1 24 0.344255271 0.081019924 -0.888361670 1 MOH C1 25 -0.399454645 -0.153942644 0.344181437 1 MOH O1 26 -0.226140031 -0.314851558 0.411694666 1 MOH H1 27 1.198532112 0.924071726 0.305905581 1 MOH C1 28 -0.586387072 -0.302031215 0.339787099 1 MOH O1 29 0.144646287 0.321445658 0.051987703 1 MOH H1 30 0.933835712 0.378454233 0.176832414 1 MOH C1 31 0.413676789 -0.050316679 -0.200324930 1 MOH O1 32 0.260069328 -0.451036043 0.342947405 1 MOH H1 33 2.202712304 2.310137144 0.376838214 1 MOH C1 34 -1.121929707 -0.670186687 0.253983827 1 MOH O1 35 0.377423687 0.818368708 0.057322393 1 MOH H1 36 -0.320857130 2.344619925 0.533546637 1 MOH C1 37 0.126959289 0.232212939 -0.086878678 1 MOH O1 38 -0.436937270 0.257866918 -0.700159178 1 MOH H1 39 -1.030885647 1.520983407 -0.520614283 1 MOH C1 40 -0.312494722 0.441635914 -0.452291615 1 MOH O1 41 -0.176622470 0.138152805 -0.504630577 1 MOH H1 42 0.543556231 -0.026052084 0.001578606 1 MOH C1 43 -1.032810783 -0.328302976 0.119382030 1 MOH O1 44 -0.983943905 0.278339131 0.477701009 1 MOH H1 45 -1.266051049 -0.226624526 -0.453318093 1 MOH C1 46 -0.250077572 -0.417132888 -0.401968334 1 MOH O1 47 -0.073729132 -0.127866526 0.056289343 1 MOH H1 48 2.082589491 -0.338146671 -1.979402998 1 MOH C1 49 0.040400040 -0.325328209 -0.098989814 1 MOH O1 50 -0.711467063 -0.310577239 0.020558331 1 MOH H1 51 -0.675449755 -0.485170610 -0.339426064 1 MOH C1 52 0.160170480 -0.142810136 -0.363442839 1 MOH O1 53 -0.437904064 0.468803514 -0.656783636 1 MOH H1 54 0.844108906 -1.051848492 1.120261665 1 MOH C1 55 0.075967215 0.096580282 -0.017794349 1 MOH O1 56 0.151611653 0.560668336 -0.160181325 1 MOH H1 57 -0.477025386 0.691809179 0.601727075 1 MOH C1 58 0.381207177 -0.224847850 -0.448848892 1 MOH O1 59 0.397029517 -0.164839251 -0.254619934 1 MOH H1 60 0.199329241 -0.660724267 -0.435512502 1 MOH C1 61 0.238320864 0.397767161 0.337942415 1 MOH O1 62 -0.074559699 -0.135719705 0.294797843 1 MOH H1 63 0.709487768 0.602002067 0.123423424 1 MOH C1 64 -0.449473040 0.177699042 0.135406550 1 MOH O1 65 0.209765014 -0.534923990 0.168987526 1 MOH H1 66 -0.831417314 -1.753280806 -0.586188536 1 MOH C1 67 -0.113436991 0.294006484 -0.247897884 1 MOH O1 68 -0.168241055 0.104780408 0.001630592 1 MOH H1 69 0.456447759 -0.013083001 2.797148441 1 MOH C1 70 0.209272966 -0.919143652 0.206926382 1 MOH O1 71 0.412707903 0.081789317 0.055269894 1 MOH H1 72 -1.025422962 0.731520536 0.086342485 1 MOH C1 73 -0.190464019 -0.245993167 -0.527838275 1 MOH O1 74 -0.432296319 -0.357386237 -0.607031704 1 MOH H1 75 -2.567580193 -1.844568033 -1.770680053 1 MOH C1 76 0.162037168 -0.012854709 0.927460711 1 MOH O1 77 0.238107815 -0.224067467 0.299473754 1 MOH H1 78 2.421908975 -0.181700462 -1.372958193 1 MOH C1 79 -0.330199666 0.264827587 0.053577314 1 MOH O1 80 0.015398711 -0.038675485 0.256574307 1 MOH H1 81 0.314289190 2.031494984 0.247940044 1 MOH C1 82 -0.226601403 -0.749713138 0.263535760 1 MOH O1 83 -0.422919547 -0.620338901 0.155595630 1 MOH H1 84 0.780822619 -1.662764277 -2.090032403 1 MOH C1 85 -0.129522944 -0.234278368 0.768372385 1 MOH O1 86 0.093487993 -0.333363062 0.181570697 1 MOH H1 87 -1.504087808 0.726545159 0.334364576 1 MOH C1 88 -0.270679554 0.000473846 -0.351060910 1 MOH O1 89 -0.041167842 -0.182408034 0.277614324 1 MOH H1 90 -3.222361865 -3.217479396 0.929769084 1 MOH C1 91 0.433394118 0.214347203 0.245395294 1 MOH O1 92 -0.212696855 0.029941856 -0.348681480 1 MOH H1 93 -1.326358200 -0.613140202 -0.339540821 1 MOH C1 94 -0.122504198 0.590245449 -0.301557575 1 MOH O1 95 -0.116385525 0.704579252 -0.695999235 1 MOH H1 96 2.673338724 1.852317892 0.154609140 1 MOH C1 97 -0.017252746 -0.368406006 0.353693155 1 MOH O1 98 -0.068771870 0.169672053 0.175437423 1 MOH H1 99 2.227434789 0.113421837 3.818072605 1 MOH C1 100 0.096431814 0.459712072 0.743213019 1 MOH O1 101 -0.321624092 0.298283241 0.209308895 1 MOH H1 102 0.600836892 0.150134492 -0.797806034 1 MOH C1 103 0.594683070 0.183825172 -0.286501397 1 MOH O1 104 -0.068706679 0.437532800 0.558102525 1 MOH H1 105 -2.459698673 -1.395916009 1.003588669 1 MOH C1 106 0.278924645 -0.585101313 -0.451227361 1 MOH O1 107 -0.214461064 0.229339091 0.164507285 1 MOH H1 108 0.180696309 -1.142520294 1.619754590 1 MOH C1 109 -0.118976623 0.215917157 -0.041523018 1 MOH O1 110 0.648551999 -0.150958841 0.082978483 1 MOH H1 111 0.076183348 -1.218757130 -0.730695901 1 MOH C1 112 0.073199396 -0.203655507 -0.170312643 1 MOH O1 113 0.102462798 -0.276043351 -0.316477074 1 MOH H1 114 0.489421570 0.542132368 -0.733970391 1 MOH C1 115 0.397436723 0.279818999 -0.267182149 1 MOH O1 116 0.368227013 0.282907428 -0.161440582 1 MOH H1 117 1.738660799 1.575573723 0.673454075 1 MOH C1 118 -0.864395127 0.282881369 -0.551612724 1 MOH O1 119 -0.499363389 0.196188913 0.032798716 1 MOH H1 120 -1.730560766 1.633812951 0.443739219 1 MOH C1 121 -0.490606909 -0.168130321 -0.138432897 1 MOH O1 122 0.119239670 0.182977465 0.275747322 1 MOH H1 123 0.312736377 0.341916199 -0.738433874 1 MOH C1 124 -0.028844350 -0.227624209 0.519037759 1 MOH O1 125 0.327226358 0.026642006 0.489133341 1 MOH H1 126 -0.438270646 1.334621726 0.573791333 1 MOH C1 127 -0.686451751 -0.627925402 0.285855537 1 MOH O1 128 0.009562567 0.282683320 -0.159812769 1 MOH H1 129 -1.059021475 -0.650429206 0.608507700 1 MOH C1 130 -0.327521259 -0.006256610 0.157356787 1 MOH O1 131 -0.238959648 0.082198555 0.266656252 1 MOH H1 132 0.188717540 -1.615946693 -1.306420725 1 MOH C1 133 0.325614939 -0.136344519 -0.343159057 1 MOH O1 134 0.223689780 0.050683998 0.046931087 1 MOH H1 135 -0.376921752 -1.487570090 1.455704499 1 MOH C1 136 -0.127298090 -0.352385448 0.486437137 1 MOH O1 137 -0.260776738 0.233183582 -0.265556831 1 MOH H1 138 1.293106880 -2.171126201 1.122961447 1 MOH C1 139 -0.258106042 0.404276451 -0.628269004 1 MOH O1 140 -0.873251243 0.295712867 0.516365984 1 MOH H1 141 -1.593635599 -0.677849388 0.242028680 1 MOH C1 142 -0.264047789 0.390293095 0.099389801 1 MOH O1 143 0.433108724 -0.454198964 -0.269891153 1 MOH H1 144 1.669478488 0.172569639 -0.959539085 1 MOH C1 145 -0.252087201 0.927840973 -0.229388317 1 MOH O1 146 -0.163178355 0.509930679 -0.037975424 1 MOH H1 147 1.299199852 -1.568935299 1.131711625 1 MOH C1 148 -0.204844334 -0.570903017 0.068715905 1 MOH O1 149 0.158942478 -0.239059821 0.123195131 1 MOH H1 150 0.799308878 -1.075563833 0.538536292 1 MOH C1 151 0.703615101 -0.379597436 1.129420791 1 MOH O1 152 -0.088742070 -0.254709918 0.246426680 1 MOH H1 153 1.376200544 2.302823019 1.238130358 1 MOH C1 154 0.240445061 0.339186055 -0.171039202 1 MOH O1 155 -0.345234122 -0.275864048 0.273682659 1 MOH H1 156 -1.322115578 0.341578667 0.707815873 1 MOH C1 157 -0.446198299 0.251039233 0.233274009 1 MOH O1 158 0.346505108 0.129945284 -0.557840553 1 MOH H1 159 -3.019810672 0.832593352 0.477129516 1 MOH C1 160 -0.056197015 0.185722597 -0.410070904 1 MOH O1 161 -0.268836243 0.025189919 -0.263301061 1 MOH H1 162 -2.600081525 0.221380317 -1.036894440 1 MOH C1 163 0.266848279 -0.093329041 0.939581555 1 MOH O1 164 -0.235249522 0.186833161 0.132313118 1 MOH H1 165 -0.772344021 0.128671127 0.453018623 1 MOH C1 166 0.452177941 -0.158427774 -0.174858917 1 MOH O1 167 -0.169369170 -0.173163965 0.080867040 1 MOH H1 168 -0.958214133 -0.442599918 -2.322390623 1 MOH C1 169 -0.240774831 -0.025602012 -0.296898570 1 MOH O1 170 0.003888176 -0.149037279 -0.400429692 1 MOH H1 171 -0.150738116 1.181728365 1.112496602 1 MOH C1 172 0.631716744 -0.177706677 -0.011105849 1 MOH O1 173 0.615721737 -0.450920234 0.147284221 1 MOH H1 174 -0.140982191 2.369503072 1.330000446 1 MOH C1 175 -0.908460557 -0.026225325 0.010478065 1 MOH O1 176 -0.193601997 -0.154926738 -0.230201117 1 MOH H1 177 -0.105758019 -1.080667041 -0.254629869 1 MOH C1 178 0.844205885 -0.005271977 -0.486709287 1 MOH O1 179 0.277207274 -0.135584900 0.431769286 1 MOH H1 180 -1.312339235 0.299744646 -1.580681413 1 MOH C1 181 -0.220793068 0.271927738 0.247469090 1 MOH O1 182 -0.048630224 -0.627679145 0.379219389 1 MOH H1 183 0.354716676 1.173510570 -1.345434425 1 MOH C1 184 -0.272000867 0.164571403 0.051377122 1 MOH O1 185 -0.339649947 0.072300080 0.109079527 1 MOH H1 186 -1.580799302 0.586782319 1.028466847 1 MOH C1 187 0.044962393 0.023206503 0.387586493 1 MOH O1 188 0.078247608 0.212774231 0.506305487 1 MOH H1 189 1.524247001 -1.094652749 0.980790437 1 MOH C1 190 -0.530753271 0.212151833 0.215130597 1 MOH O1 191 0.010848386 -0.605835379 0.326296955 1 MOH H1 192 0.711196226 -1.211573939 1.433750420 1 MOH C1 193 -0.121384024 0.369427038 -0.145990369 1 MOH O1 194 0.101144718 0.603070977 -0.163534402 1 MOH H1 195 1.960021697 -1.400260034 -2.556978281 1 MOH C1 196 -0.254823979 0.576086155 0.379626339 1 MOH O1 197 0.453827134 -0.195114114 0.789610711 1 MOH H1 198 -0.489413214 -0.500062896 -0.740815207 1 MOH C1 199 0.687711183 -0.657732295 -0.180324005 1 MOH O1 200 -0.039158513 -0.671102411 0.449312734 1 MOH H1 201 1.582795595 2.590332221 0.457719872 1 MOH C1 202 -0.066809536 -0.021918498 -0.114684688 1 MOH O1 203 0.480332414 -0.182664300 0.449992506 1 MOH H1 204 -0.192061549 1.085094847 0.478513552 1 MOH C1 205 0.227656791 -0.019516605 0.743489195 1 MOH O1 206 0.400706367 0.144586841 -0.079315777 1 MOH H1 207 3.974975407 -1.417044290 -2.053398161 1 MOH C1 208 0.559872451 -0.239161857 0.313847825 1 MOH O1 209 0.008394301 0.225068892 -0.219491416 1 MOH H1 210 -0.668884600 -0.347036763 -0.792729454 1 MOH C1 211 0.054769671 0.212806561 0.274652425 1 MOH O1 212 -0.033951708 -0.004949955 0.197146501 1 MOH H1 213 -0.607485349 0.893735603 -0.383979321 1 MOH C1 214 0.422456443 -0.055816745 0.052397994 1 MOH O1 215 0.531490966 0.334464798 -0.108081846 1 MOH H1 216 0.703729702 0.850375095 0.840973344 1 MOH C1 217 -0.253824247 -0.211203993 -0.604503136 1 MOH O1 218 -0.292651000 -0.363416304 0.184313970 1 MOH H1 219 -0.650603771 0.850041667 -0.173147205 1 MOH C1 220 -0.239626876 -0.329473850 0.174252340 1 MOH O1 221 -0.103796893 -0.499348390 0.144439631 1 MOH H1 222 -1.246384206 0.540874726 -3.108415661 1 MOH C1 223 0.093140397 0.121066018 0.133137367 1 MOH O1 224 -0.325855501 -0.124160612 0.045801051 1 MOH H1 225 -0.199562050 -4.269031826 2.891774155 1 MOH C1 226 -0.238347005 0.115882624 0.368709247 1 MOH O1 227 -0.231852118 0.200795007 0.313509197 1 MOH H1 228 1.197665526 1.138706026 -2.424452444 1 MOH C1 229 -0.735717068 0.091765985 0.208345178 1 MOH O1 230 -0.137563894 0.063208038 -0.376419362 1 MOH H1 231 -1.779487620 3.460573032 -0.359559945 1 MOH C1 232 -0.256359049 -0.282783122 -0.292699895 1 MOH O1 233 0.025264291 -0.209414311 -0.227650785 1 MOH H1 234 -2.015326863 1.911226281 -0.374029937 1 MOH C1 235 -0.374294656 0.306517208 -0.376926051 1 MOH O1 236 -0.355194955 0.394738776 0.593236900 1 MOH H1 237 -0.299832016 -0.731051552 0.239977054 1 MOH C1 238 0.534963573 0.488495568 0.130393949 1 MOH O1 239 -0.398261285 -0.472557675 0.481444853 1 MOH H1 240 -0.664952601 -0.061519725 -1.047739393 1 MOH C1 241 -0.026125497 0.662781517 0.171365546 1 MOH O1 242 -0.192202843 0.043603191 -0.071558523 1 MOH H1 243 0.726817048 -3.268741582 0.232050167 1 MOH C1 244 -0.139345408 -0.457448058 0.135328394 1 MOH O1 245 0.232066181 -0.388719029 -0.277445698 1 MOH H1 246 -0.610617203 0.081749450 -2.579633038 1 MOH C1 247 0.552882228 -0.233076092 -0.376697812 1 MOH O1 248 -0.054685921 -0.257942918 -0.156935989 1 MOH H1 249 0.007843067 0.733419325 -1.641607798 1 MOH C1 250 0.124030702 1.046150310 -0.384883662 1 MOH O1 251 -0.497145664 0.159202379 -0.571093114 1 MOH H1 252 -0.860145857 0.389394954 -0.125339770 1 MOH C1 253 -0.271277369 -0.364884561 0.206730876 1 MOH O1 254 0.044980114 -0.659511518 -0.365960166 1 MOH H1 255 -1.321424057 1.298307619 -1.187174112 1 MOH C1 256 0.588599522 0.050123005 0.146377426 1 MOH O1 257 0.025492092 -0.148593103 0.120454898 1 MOH H1 258 -0.107706683 0.094621341 -0.853956308 1 MOH C1 259 -0.038007253 -0.389011947 0.027841471 1 MOH O1 260 1.012983653 0.216356221 -0.238480372 1 MOH H1 261 -2.281574133 -0.285359007 1.213144972 1 MOH C1 262 0.169858158 0.319308288 -0.140210548 1 MOH O1 263 0.515459557 -0.111650700 0.401660600 1 MOH H1 264 -0.183271600 -0.302212554 -1.488715784 1 MOH C1 265 -0.370846439 -0.054742248 0.298814184 1 MOH O1 266 0.545133851 -0.244905882 -0.456513378 1 MOH H1 267 -1.758206493 -1.926927453 1.915882398 1 MOH C1 268 0.316384362 -0.448364345 -0.435691298 1 MOH O1 269 0.208323237 -0.291888639 -0.449303020 1 MOH H1 270 -0.286122688 0.056818760 -0.792719309 1 MOH C1 271 0.052687311 -0.521762697 0.417249923 1 MOH O1 272 0.123479626 -0.142260417 0.625851084 1 MOH H1 273 -1.591106140 0.953979835 1.364398288 1 MOH C1 274 -0.159880754 0.153535996 0.483588929 1 MOH O1 275 -0.325785862 0.285216488 0.410104746 1 MOH H1 276 -0.207871456 -0.040791608 -2.531257313 1 MOH C1 277 0.153943168 0.216476706 -0.935321225 1 MOH O1 278 0.015517223 0.096084558 -0.148351257 1 MOH H1 279 -2.063797964 1.154052668 0.058713234 1 MOH C1 280 0.084734335 -0.034012635 -0.315744725 1 MOH O1 281 -0.383123136 0.549956602 -0.089621088 1 MOH H1 282 -1.448478279 -0.305000386 -1.680354861 1 MOH C1 283 -0.227289595 -0.206673817 -0.080216538 1 MOH O1 284 0.662544442 -0.263259408 -0.023090778 1 MOH H1 285 -0.359398008 -2.125664638 0.154355227 1 MOH C1 286 0.248634580 0.144564653 -0.407112335 1 MOH O1 287 0.228120694 -0.599591506 0.392382754 1 MOH H1 288 -0.992219771 0.687692123 -0.312157033 1 MOH C1 289 0.069290711 -0.285782136 0.154321754 1 MOH O1 290 -0.334346938 -0.160186054 0.503513339 1 MOH H1 291 -0.813124543 -1.143145219 0.338094296 1 MOH C1 292 0.760404347 0.588638148 0.369696116 1 MOH O1 293 0.423615588 -0.240178105 -0.230400076 1 MOH H1 294 1.299458869 0.782697855 1.742650981 1 MOH C1 295 0.406027329 -0.004109890 0.007516011 1 MOH O1 296 0.260372866 0.120595730 -0.097082082 1 MOH H1 297 1.946554046 -0.357238693 0.459106210 1 MOH C1 298 0.140338024 0.030738894 -0.014349175 1 MOH O1 299 -0.095770172 -0.320355229 0.072935476 1 MOH H1 300 1.575816257 -0.163970648 0.835347331 1 MOH C1 301 0.914463083 0.219296888 0.310679886 1 MOH O1 302 -0.450711169 -0.011825102 0.289883375 1 MOH H1 303 0.967361388 0.035712562 2.608545804 1 MOH C1 304 0.253245599 -0.574771000 0.086857578 1 MOH O1 305 0.325772398 -0.586575184 0.069449316 1 MOH H1 306 -0.602534023 -1.119425366 0.011573410 1 MOH C1 307 0.311699503 -0.206247678 0.149059721 1 MOH O1 308 0.205385503 -0.283295881 0.028077785 1 MOH H1 309 -3.067717463 0.683317312 0.383060587 1 MOH C1 310 -0.321528771 0.528460002 -0.243183114 1 MOH O1 311 0.310112386 -0.604911641 -0.170652182 1 MOH H1 312 1.968440760 0.021178333 1.264715096 1 MOH C1 313 0.063251586 0.159586591 0.204205360 1 MOH O1 314 -0.033348122 0.113049218 0.219889980 1 MOH H1 315 0.601507336 1.321056988 -0.955841806 1 MOH C1 316 -0.415742551 -0.197967738 0.815200544 1 MOH O1 317 -0.423597425 -0.387313205 0.267127415 1 MOH H1 318 1.033946565 2.060219547 -1.100412499 1 MOH C1 319 0.040863540 -0.299187547 -0.431749143 1 MOH O1 320 0.084773955 0.468229182 0.135636954 1 MOH H1 321 -0.113296805 -0.877452609 -0.184689626 1 MOH C1 322 0.089604946 0.388209328 0.312711803 1 MOH O1 323 0.780783907 -0.124456915 -0.704870688 1 MOH H1 324 -0.799659726 0.398428401 0.346746141 1 MOH C1 325 -0.231551403 0.322965170 0.242897295 1 MOH O1 326 0.250030300 0.755227646 -0.188451762 1 MOH H1 327 -0.865592410 1.211919091 -0.356511259 1 MOH C1 328 -0.585883940 -0.257160129 -0.187277230 1 MOH O1 329 0.322083058 -0.339114990 -0.035323823 1 MOH H1 330 0.911185850 -0.991708129 -0.271558779 1 MOH C1 331 -0.157210045 0.217514536 0.142063021 1 MOH O1 332 0.023875656 0.302634861 -0.079620746 1 MOH H1 333 0.990473153 0.771401576 -0.322740895 1 MOH C1 334 0.015506048 -0.043940640 -0.282899098 1 MOH O1 335 0.290032164 0.022759812 0.028151372 1 MOH H1 336 -0.359363136 -1.709883250 0.543365958 1 MOH C1 337 -0.549851758 0.236423741 0.083634555 1 MOH O1 338 -0.344383199 0.620751130 -0.356438153 1 MOH H1 339 1.668841676 0.015143947 0.052126964 1 MOH C1 340 -0.165203961 -0.422771508 0.189171731 1 MOH O1 341 -0.126314758 -0.178712615 0.011010817 1 MOH H1 342 -0.116806118 -0.057206229 0.140716284 1 MOH C1 343 -0.364627159 0.332206947 0.425086230 1 MOH O1 344 -0.076099286 0.133160457 0.538790817 1 MOH H1 345 -1.532379805 -0.396455072 2.473070533 1 MOH C1 346 -0.290477152 -0.294115174 0.314200741 1 MOH O1 347 0.229545013 -0.140539707 -0.182471159 1 MOH H1 348 0.037214427 1.546335637 1.600698939 1 MOH C1 349 0.137964247 0.009344246 0.093787859 1 MOH O1 350 -0.112154915 0.151333216 -0.266719474 1 MOH H1 351 -1.659272641 0.229710624 5.193089676 1 MOH C1 352 0.174655433 -0.106494663 0.116116684 1 MOH O1 353 -0.034683444 -0.029618470 0.142115135 1 MOH H1 354 -0.738619646 0.682519942 1.054329582 1 MOH C1 355 0.114709006 0.247570528 -0.012437140 1 MOH O1 356 0.527253621 -0.185011492 -0.116598129 1 MOH H1 357 0.307507598 1.032474971 1.784405619 1 MOH C1 358 0.537826557 -0.485551461 0.446752878 1 MOH O1 359 0.151495840 0.195794324 -0.076347792 1 MOH H1 360 -0.600831646 0.804302629 -0.536266563 1 MOH C1 361 0.240899632 -0.193210408 -0.390789293 1 MOH O1 362 0.181188560 0.101593994 -0.351921180 1 MOH H1 363 1.252224244 1.737269016 -1.318044815 1 MOH C1 364 -0.079357302 -0.099344634 0.136405863 1 MOH O1 365 0.025588552 0.143445802 -0.048569847 1 MOH H1 366 -0.194032358 -3.725196310 -1.034766129 1 MOH C1 367 0.290170426 0.057404374 -0.187352256 1 MOH O1 368 0.478872703 -0.098918858 0.250511617 1 MOH H1 369 0.004121174 0.958543366 1.492320628 1 MOH C1 370 0.097692426 0.556241757 0.257749724 1 MOH O1 371 0.034609658 0.277067296 -0.459071338 1 MOH H1 372 1.301364389 0.572145219 -0.465162746 1 MOH C1 373 0.120478263 -0.508099118 -0.312579396 1 MOH O1 374 -0.136301217 0.220133268 -0.117865425 1 MOH H1 375 1.985972010 -3.143218420 1.081919157 1 MOH C1 376 -0.579905107 0.319020202 0.599677465 1 MOH O1 377 0.159337405 -0.280648459 -0.348753162 1 MOH H1 378 -0.504570538 -1.144628894 -0.801922057 1 MOH C1 379 0.359967773 -0.303665873 0.029163724 1 MOH O1 380 0.435132924 -0.387764236 -0.115818177 1 MOH H1 381 -4.604215713 -0.017395870 -3.928124414 1 MOH C1 382 0.150238231 0.276792788 -0.646603744 1 MOH O1 383 -0.366435664 0.142006115 -0.460676422 1 MOH H1 384 1.061123870 -1.688884455 0.599511180 1 MOH C1 385 -0.221296987 -0.121713015 -0.593411413 1 MOH O1 386 -0.266306857 -0.011724200 -0.314129518 1 MOH H1 387 0.672478372 0.509337675 3.855194541 1 MOH C1 388 0.031383164 -0.289952536 -0.322560596 1 MOH O1 389 -0.245308581 -0.022304350 -0.069345917 1 MOH H1 390 -1.728423850 -0.609111115 -2.501252426 1 MOH C1 391 -0.041456109 -0.276755447 -0.448879733 1 MOH O1 392 0.126902663 -0.385437760 -0.173834489 1 MOH H1 393 -0.486608709 -1.032767058 1.210347227 1 MOH C1 394 0.467429960 0.148820566 0.798329885 1 MOH O1 395 0.195591446 0.367150174 -0.232522429 1 MOH H1 396 -4.034046697 -0.206073893 -1.295274722 1 MOH C1 397 -0.381308615 -0.093243149 -0.658625907 1 MOH O1 398 -0.126274799 -0.285499059 -0.060470962 1 MOH H1 399 0.526474229 1.252625276 0.137814604 1 MOH C1 400 -0.182854953 0.295135599 0.027437253 1 MOH O1 401 -0.091447045 -0.219423212 0.034649829 1 MOH H1 402 -1.323225641 -0.432030933 2.412165698 1 MOH C1 403 -0.132168109 -0.027229594 0.268809902 1 MOH O1 404 0.212129313 -0.181821349 0.423804111 1 MOH H1 405 1.093873765 0.346641608 -0.149354355 1 MOH C1 406 0.339908021 0.463770230 -0.246385502 1 MOH O1 407 -0.585959755 0.142937516 0.360731587 1 MOH H1 408 2.841540233 -0.571932607 -1.553108767 1 MOH C1 409 0.198154590 -0.112030779 0.260503018 1 MOH O1 410 0.028482211 0.320769921 -0.267729532 1 MOH H1 411 -3.171243419 0.479853368 -1.837572156 1 MOH C1 412 -0.324826681 -0.169493176 0.525894427 1 MOH O1 413 -0.032311775 -0.128660171 0.381467072 1 MOH H1 414 -0.170842014 -0.992308589 0.668341857 1 MOH C1 415 0.584765227 0.250227498 0.386087567 1 MOH O1 416 0.556480970 0.080733628 0.198458756 1 MOH H1 417 -1.337243536 -0.812869116 -0.520566343 1 MOH C1 418 0.239316291 0.321310578 -0.115378035 1 MOH O1 419 0.742989741 0.068562002 0.080420027 1 MOH H1 420 0.007691012 1.582873093 3.245747208 1 MOH C1 421 -0.223889359 -0.059068601 -0.335062683 1 MOH O1 422 0.439512645 -0.109704936 0.161229481 1 MOH H1 423 0.038137586 -0.980103927 -1.186529896 1 MOH C1 424 0.056583875 0.135576257 0.107119229 1 MOH O1 425 -0.137073328 -0.159275981 1.003620081 1 MOH H1 426 -0.500714653 1.463533486 -1.156578791 1 MOH C1 427 0.389936898 0.206900049 -0.385902381 1 MOH O1 428 -0.596689757 -0.153875150 0.223166118 1 MOH H1 429 0.006900093 -1.711119684 -2.037619747 1 MOH C1 430 0.043510954 0.419073228 0.559689864 1 MOH O1 431 -0.470432490 -0.517252307 -0.333017270 1 MOH H1 432 -0.156602459 1.379486198 0.640589533 1 MOH C1 433 -0.321204461 0.418267304 0.344358394 1 MOH O1 434 -0.135679452 0.550695129 -0.057719194 1 MOH H1 435 2.982720308 0.353502650 0.303158856 1 MOH C1 436 0.021194573 -0.272788412 -0.065603029 1 MOH O1 437 -0.048448101 -0.137124926 0.143253625 1 MOH H1 438 -1.472412021 -3.552014161 0.574286926 1 MOH C1 439 -0.382534528 -0.426108284 0.089102383 1 MOH O1 440 0.055431936 -0.536203292 0.336878918 1 MOH H1 441 -0.108896465 -1.019512936 1.030734375 1 MOH C1 442 0.314821126 0.234360005 0.095332462 1 MOH O1 443 0.074728571 0.478072944 -0.308896111 1 MOH H1 444 -1.142929931 1.361990159 0.235909249 1 MOH C1 445 0.617482791 0.659424337 -0.053276842 1 MOH O1 446 0.460686426 0.097208408 0.462563483 1 MOH H1 447 -1.487324074 -0.074329160 -1.005954434 1 MOH C1 448 -0.561727183 0.193542937 -0.007839980 1 MOH O1 449 0.084680669 -0.117806740 -0.227937189 1 MOH H1 450 0.636942762 0.251248870 1.216013201 1 MOH C1 451 -0.258373252 0.100416443 -0.245291805 1 MOH O1 452 -0.278684726 0.031154066 -0.080271916 1 MOH H1 453 -2.840317660 -0.264079539 0.316919482 1 MOH C1 454 0.085715692 0.164565852 0.044662883 1 MOH O1 455 0.791963374 0.064961085 0.139705873 1 MOH H1 456 0.293112930 -0.573762773 -0.449510401 1 MOH C1 457 -0.061710320 0.231623335 0.228106889 1 MOH O1 458 -0.107650424 0.277876456 -0.137390337 1 MOH H1 459 2.829481651 -0.153830293 2.402649289 1 MOH C1 460 -0.088481881 0.215413024 -0.726537380 1 MOH O1 461 -0.318051865 -0.157258303 -0.221979088 1 MOH H1 462 -0.483788403 -0.801398864 -0.297042818 1 MOH C1 463 -0.124443712 0.765577216 0.520360448 1 MOH O1 464 0.025651181 -0.023327637 -0.000743462 1 MOH H1 465 3.622032091 0.938662365 -0.202352648 1 MOH C1 466 -0.067184959 0.149306392 -0.304313334 1 MOH O1 467 0.289732037 -0.058966999 -0.658207807 1 MOH H1 468 -1.050351899 -1.009746478 -2.518851375 1 MOH C1 469 -0.157924463 0.345191125 -0.566717065 1 MOH O1 470 0.344437195 0.139953730 -0.325511984 1 MOH H1 471 -1.826833460 -0.946772393 2.745244670 1 MOH C1 472 0.015561573 -0.178450965 0.035344372 1 MOH O1 473 -0.063697226 -0.291347060 0.001752087 1 MOH H1 474 0.817135450 -0.534216709 -0.728683907 1 MOH C1 475 0.167997317 -0.739832424 0.043477024 1 MOH O1 476 0.397181316 -0.527308193 -0.237088317 1 MOH H1 477 1.704023763 -0.893301204 0.613638933 1 MOH C1 478 0.300589248 0.538665087 0.175127263 1 MOH O1 479 -0.446698993 0.247710536 -0.171246613 1 MOH H1 480 -0.317801346 0.064775083 -0.147201342 1 MOH C1 481 -0.419559426 -0.252839731 0.138838805 1 MOH O1 482 -0.031789185 -0.036333339 -0.992332002 1 MOH H1 483 0.976347896 -0.036855049 0.566235934 1 MOH C1 484 0.721700663 -0.065790597 0.452822051 1 MOH O1 485 -0.030330077 -0.428709931 -0.085346302 1 MOH H1 486 0.185023435 0.170047172 2.177232519 1 MOH C1 487 0.456357018 -0.655421383 -0.117061165 1 MOH O1 488 0.494282925 -0.587183288 -0.005319272 1 MOH H1 489 -1.824251382 0.440276407 -0.290111383 1 MOH C1 490 -0.437303662 0.175465091 0.258556433 1 MOH O1 491 -0.116193372 -0.315238793 0.047234935 1 MOH H1 492 1.075826753 -2.717380888 0.116780546 1 MOH C1 493 -0.346688681 0.209680785 0.115140393 1 MOH O1 494 -0.226512696 -0.010222514 0.132209472 1 MOH H1 495 1.013500556 0.303157860 -0.678806562 1 MOH C1 496 -0.455457120 -0.083294290 -0.237841966 1 MOH O1 497 -0.236673564 -0.082822803 0.166427415 1 MOH H1 498 -0.008931973 0.768848167 0.206935904 1 MOH C1 499 0.238321313 0.167319522 -0.219104860 1 MOH O1 500 -0.234503789 -0.114980439 0.431012651 1 MOH H1 501 0.391801901 0.887512211 1.125017308 1 MOH C1 502 -0.325647474 0.187041015 0.376340050 1 MOH O1 503 -0.109531682 0.303825967 0.715287615 1 MOH H1 504 -1.523861331 0.274205890 1.546776099 1 MOH C1 505 -0.552272799 -0.109126751 0.314768818 1 MOH O1 506 0.790650482 0.045005804 -0.356299510 1 MOH H1 507 1.156189556 1.818090511 -0.691609195 1 MOH C1 508 0.397640621 -0.053623092 0.061194082 1 MOH O1 509 -0.259927563 0.306832715 0.469485576 1 MOH H1 510 -0.233445854 -0.409686764 -0.140478161 1 MOH C1 511 -0.219261436 -0.296622166 -0.315850588 1 MOH O1 512 -0.258782060 -0.042417698 0.210141019 1 MOH H1 513 0.693189715 1.170911604 0.557905019 1 MOH C1 514 0.006348116 0.045525418 0.038225662 1 MOH O1 515 -0.169757935 -0.157931073 0.287939500 1 MOH H1 516 1.730262834 -2.000802600 -1.213520548 1 MOH C1 517 -0.057209138 -0.132780946 0.291457200 1 MOH O1 518 -0.077442057 -0.227455430 0.477088369 1 MOH H1 519 1.502384491 0.273715867 0.871839391 1 MOH C1 520 0.183928034 0.681327975 -0.248588826 1 MOH O1 521 0.371582216 -0.074380164 0.343539380 1 MOH H1 522 -1.705976081 1.316102546 -0.488780655 1 MOH C1 523 0.281487243 0.113510080 -0.228973741 1 MOH O1 524 0.359557981 0.156049109 -0.016654907 1 MOH H1 525 0.146779280 -0.651761417 -0.505679118 1 MOH C1 526 0.644682575 -0.195220820 -0.186369213 1 MOH O1 527 0.424996639 -0.402097978 -0.012397680 1 MOH H1 528 0.352584130 0.339889662 0.275040778 1 MOH C1 529 -0.284949624 -0.284088540 -0.254895931 1 MOH O1 530 -0.355642387 0.200766853 -0.579044621 1 MOH H1 531 1.720853669 1.947438773 -1.349666185 1 MOH C1 532 0.328506932 -0.027103196 0.198643974 1 MOH O1 533 -0.201172775 0.102817238 0.413362685 1 MOH H1 534 0.474161369 -1.600355108 0.336150604 1 MOH C1 535 -1.170610418 -0.629020784 -0.666603581 1 MOH O1 536 -0.078802590 -0.234473839 -0.949519465 1 MOH H1 537 -0.031691025 -0.382481496 -0.332919908 1 MOH C1 538 0.222362728 0.106548352 -0.095041988 1 MOH O1 539 0.407108140 0.072911533 0.027874529 1 MOH H1 540 1.514890044 0.641918149 -0.723949007 1 MOH C1 541 -0.655595824 -0.430956902 0.674791820 1 MOH O1 542 -0.069069746 -0.038133869 -0.009519509 1 MOH H1 543 0.320688968 -1.103783171 -1.004334395 1 MOH C1 544 0.466994670 0.682533339 -0.025794598 1 MOH O1 545 -0.527039397 -0.053308459 -0.231120228 1 MOH H1 546 -0.179267519 -0.387387364 0.528353051 1 MOH C1 547 0.484743620 -0.540721586 -0.298215859 1 MOH O1 548 -0.793842146 -0.408287539 0.382169968 1 MOH H1 549 0.832701699 2.581915586 0.530040060 1 MOH C1 550 -0.449227706 -0.062630920 0.792121910 1 MOH O1 551 0.364665192 -0.372328475 -0.143837736 1 MOH H1 552 -1.863089677 1.579195631 1.913543320 1 MOH C1 553 -0.050725187 -0.089419568 0.129142430 1 MOH O1 554 0.057485773 -0.578843710 0.116796617 1 MOH H1 555 -1.670911568 -2.342472781 -1.396687087 1 MOH C1 556 -0.055244945 -0.855616575 0.420061474 1 MOH O1 557 -0.048690198 -0.367721995 -0.441792655 1 MOH H1 558 -1.345889635 -1.372581591 -0.816203477 1 MOH C1 559 0.007225386 0.118271692 0.331881497 1 MOH O1 560 0.297390889 -0.083772752 0.312377949 1 MOH H1 561 0.438947812 -1.395835502 -0.613918314 1 MOH C1 562 -0.375632043 0.075250880 0.032314598 1 MOH O1 563 -0.113116198 0.187832839 -0.515842786 1 MOH H1 564 -0.728151808 0.933414913 0.447372673 1 MOH C1 565 0.487171337 0.256991516 -0.659102425 1 MOH O1 566 0.324116695 -0.348379270 0.257029358 1 MOH H1 567 1.853621875 -0.884719752 -0.387312725 1 MOH C1 568 -0.143051918 0.210968731 -0.033864697 1 MOH O1 569 -0.164957723 -0.204129869 0.218445714 1 MOH H1 570 0.903436687 -1.722638329 -2.369136125 1 MOH C1 571 -0.289385348 -0.026403795 -0.042796291 1 MOH O1 572 -0.631275440 0.303964199 -0.031973176 1 MOH H1 573 -1.413634244 0.598322127 2.267913869 1 MOH C1 574 -0.239206344 -0.007317441 0.633030874 1 MOH O1 575 -0.520473364 -0.025302254 0.062876592 1 MOH H1 576 -0.379801523 -1.147406823 1.188227949 1 MOH C1 577 0.246007231 -0.005863389 0.290583542 1 MOH O1 578 0.446721864 0.249883353 -0.700207372 1 MOH H1 579 0.145024277 2.619616639 -0.565802033 1 MOH C1 580 -0.476023985 -0.245272235 0.426807821 1 MOH O1 581 0.418602639 -0.439272480 -0.064986910 1 MOH H1 582 1.045068235 -0.492543621 -0.244856678 1 MOH C1 583 0.408440107 0.108547188 -0.258631109 1 MOH O1 584 0.268172590 -0.059370776 0.739564089 1 MOH H1 585 -0.392108699 -2.328596666 0.046167549 1 MOH C1 586 0.408428567 0.799756234 0.026105876 1 MOH O1 587 0.631383635 -0.817094790 0.091434323 1 MOH H1 588 0.326056660 -1.257823845 2.112019700 1 MOH C1 589 -0.495445799 0.519126310 -0.011435412 1 MOH O1 590 0.162272565 -0.227048041 -0.276096606 1 MOH H1 591 -0.023934957 -0.471103911 -0.099624549 1 MOH C1 592 0.040191326 -0.221727364 -0.063611510 1 MOH O1 593 -0.296724330 -0.182561380 0.056851457 1 MOH H1 594 0.807473930 0.623187197 1.027785840 1 MOH C1 595 -0.326299403 0.452777296 -0.225724375 1 MOH O1 596 -0.580599020 -0.061931138 -0.295922058 1 MOH H1 597 1.787765633 -1.904419122 -1.791333454 1 MOH C1 598 -0.947227684 -0.749071903 -0.314352863 1 MOH O1 599 -0.850438488 -0.368788038 -0.267365964 1 MOH H1 600 0.121517234 0.429927207 -0.891020251 1 MOH C1 601 -0.091996231 0.110795402 -0.164820507 1 MOH O1 602 -0.129512574 -0.394525164 -0.214886050 1 MOH H1 603 2.615262512 -2.874521478 2.266092330 1 MOH C1 604 -0.839594120 -0.274002906 0.197860442 1 MOH O1 605 0.110558818 -0.237049828 -0.764076194 1 MOH H1 606 -0.641096218 -0.661616139 -1.062436140 1 MOH C1 607 -1.067290334 0.466470239 0.888214191 1 MOH O1 608 0.637572403 -0.112743465 0.521302674 1 MOH H1 609 0.145669461 -0.069115108 -1.347082735 1 MOH C1 610 0.310275629 -0.311242583 0.121146017 1 MOH O1 611 0.008701925 0.046592319 0.725530631 1 MOH H1 612 1.465864960 1.528258584 0.798021265 1 MOH C1 613 0.182654761 -0.091475087 0.336539002 1 MOH O1 614 0.034094748 0.374220907 0.258178044 1 MOH H1 615 1.066647145 -0.200175820 -3.106608523 1 MOH C1 616 0.393218446 -0.098619624 0.114037389 1 MOH O1 617 0.045575329 0.472706541 -0.187704162 1 MOH H1 618 -1.921574663 -0.780408084 0.425445752 1 MOH C1 619 0.129570864 0.066040903 -0.418628758 1 MOH O1 620 0.368223854 0.433757842 -0.511661360 1 MOH H1 621 -2.281881848 -1.222742468 1.077504042 1 MOH C1 622 -0.445117412 -0.309467458 0.000956324 1 MOH O1 623 -0.143654942 0.276732475 -0.017226919 1 MOH H1 624 0.062266526 -1.102880825 -0.361927323 1 MOH C1 625 0.110085270 -0.228978378 0.129568942 1 MOH O1 626 0.139241633 0.099336347 0.458509424 1 MOH H1 627 0.645332291 -0.027382868 -0.007856169 1 MOH C1 628 -0.092224996 -0.535706586 0.636451678 1 MOH O1 629 0.046138013 0.662336635 0.086824125 1 MOH H1 630 -0.487486913 -1.933661054 -1.569967000 1 MOH C1 631 0.045630665 0.366036931 -0.341011184 1 MOH O1 632 0.692730149 0.053370868 -0.331645979 1 MOH H1 633 0.076380148 0.706994985 -1.656801125 1 MOH C1 634 -0.257994069 0.793427226 0.195110077 1 MOH O1 635 -0.203855116 0.499191589 -0.566983700 1 MOH H1 636 0.591323357 -2.332031491 0.918026033 1 MOH C1 637 -0.376723174 -0.467083875 0.169247665 1 MOH O1 638 0.312048048 0.640419393 0.073653432 1 MOH H1 639 -1.315560186 0.642118571 1.756078193 1 MOH C1 640 0.516414184 0.341902355 -0.382474979 1 MOH O1 641 0.484648839 0.021080902 0.202912245 1 MOH H1 642 0.881321770 0.616145533 0.795299330 1 MOH C1 643 0.468866843 -0.609706431 -0.071608169 1 MOH O1 644 -0.558097871 0.107916221 -0.168635155 1 MOH H1 645 1.547632789 -1.020435036 -1.060911521 1 MOH C1 646 -0.031508702 0.330485588 0.106299766 1 MOH O1 647 0.153427568 -0.403795519 -0.210100244 1 MOH H1 648 1.696306831 0.912469814 0.859716372 1 MOH C1 649 0.156896969 -0.177366294 0.310743898 1 MOH O1 650 0.399743129 -0.249563166 0.504002792 1 MOH H1 651 -0.169896852 -1.997246696 0.475757811 1 MOH C1 652 0.119486719 -0.334962583 -0.196301265 1 MOH O1 653 0.208727029 -0.401393766 -0.134828395 1 MOH H1 654 0.088001196 -1.201708889 1.173245514 1 MOH C1 655 0.214737186 0.605301943 0.217663725 1 MOH O1 656 -0.115464613 -0.011917857 -0.421886960 1 MOH H1 657 -0.226296933 1.433297876 2.011458702 1 MOH C1 658 0.171359059 0.249441138 0.536669027 1 MOH O1 659 -0.220418536 0.179673678 0.085517596 1 MOH H1 660 -0.373854022 0.583583860 -1.464442723 1 MOH C1 661 0.177555873 0.151297326 -0.522587559 1 MOH O1 662 0.195900639 0.186138908 -0.717562277 1 MOH H1 663 -0.530356345 -2.281014433 -2.164304738 1 MOH C1 664 0.333271265 0.092730502 -0.627775836 1 MOH O1 665 -0.055005215 0.347504678 -0.008160296 1 MOH H1 666 0.049181548 0.175366022 -1.004622906 1 MOH C1 667 0.160665574 0.397999999 0.102489403 1 MOH O1 668 0.189707149 -0.161139731 -0.062207680 1 MOH H1 669 1.094488542 -0.651978377 0.107552969 1 MOH C1 670 0.115531933 -0.293631809 0.370748703 1 MOH O1 671 -0.228978056 0.071569226 0.302139993 1 MOH H1 672 -0.992647170 1.156243485 -0.839678808 1 MOH C1 673 0.069074546 0.233153320 0.201126717 1 MOH O1 674 0.801451645 -0.132583805 0.034948800 1 MOH H1 675 0.096720004 0.410045314 -0.549552936 1 MOH C1 676 0.305985778 -0.194137612 -0.114888366 1 MOH O1 677 0.209058120 -0.197528959 -0.218950458 1 MOH H1 678 -0.381828596 -0.950423882 3.924794116 1 MOH C1 679 -0.401014650 0.846813267 0.094325556 1 MOH O1 680 0.289752001 0.462795040 -0.354157065 1 MOH H1 681 -1.350932919 0.868819153 1.156253403 1 MOH C1 682 -0.325618992 -0.057668468 -0.042124155 1 MOH O1 683 -0.221700544 -0.126046614 0.042084846 1 MOH H1 684 1.158106305 0.718290643 2.965678642 1 MOH C1 685 0.123428043 0.271131592 -0.056066279 1 MOH O1 686 0.361321705 -0.409082631 -0.144193528 1 MOH H1 687 0.440752106 0.058885782 -1.489391025 1 MOH C1 688 0.070467415 0.310314727 0.193404100 1 MOH O1 689 0.090759387 0.436904682 0.361483026 1 MOH H1 690 -2.719569850 -1.832387049 -3.215177592 1 MOH C1 691 0.989649304 0.004412736 0.386758554 1 MOH O1 692 0.665001631 0.004800850 -0.214324799 1 MOH H1 693 -0.244396998 1.869163796 0.773600722 1 MOH C1 694 -0.776746238 -0.053912002 -0.001556399 1 MOH O1 695 -0.977374028 0.067553330 0.231086504 1 MOH H1 696 0.689697828 -1.693172647 1.254787778 1 MOH C1 697 -0.148498359 -0.373330462 0.385675004 1 MOH O1 698 -0.060284467 -0.368897972 -0.248311474 1 MOH H1 699 -3.548016826 0.485631592 -1.346663947 1 MOH C1 700 0.116109677 0.064779167 -0.440391488 1 MOH O1 701 0.007814015 0.188052905 -0.161025559 1 MOH H1 702 1.723898102 -1.884013296 -0.067008933 1 MOH C1 703 -0.430448975 0.042243483 -0.204919885 1 MOH O1 704 -0.008892627 -0.082863383 0.069267108 1 MOH H1 705 -0.903733838 1.753365726 1.370023835 1 MOH C1 706 0.111769998 -0.753137720 -0.020603531 1 MOH O1 707 -0.054376229 -0.218649442 0.258371977 1 MOH H1 708 0.498095074 0.570889640 -1.187667460 1 MOH C1 709 0.288771579 -0.287437362 -0.191338069 1 MOH O1 710 0.528354272 -0.418811614 -0.152588025 1 MOH H1 711 -0.878359811 1.666408971 -0.215784843 1 MOH C1 712 -0.573620078 -0.036561004 -0.027029391 1 MOH O1 713 -0.458839103 -0.327094961 0.124458464 1 MOH H1 714 0.498201892 -1.632819223 -1.316572110 1 MOH C1 715 0.221313205 0.407491270 0.291741632 1 MOH O1 716 -0.111405751 0.062726898 0.764117315 1 MOH H1 717 1.721462423 -0.120948309 1.626539595 1 MOH C1 718 -0.683473182 0.105450243 -0.127205461 1 MOH O1 719 0.197827938 0.077137164 0.072380212 1 MOH H1 720 0.100269646 1.594886313 -0.652797192 1 MOH C1 721 0.322908423 0.013869373 1.023578336 1 MOH O1 722 -0.319732544 0.081659034 0.440543339 1 MOH H1 723 -1.636587080 1.252548174 0.060777110 1 MOH C1 724 0.325437816 0.006827900 -0.690836315 1 MOH O1 725 0.416483201 0.214770365 -0.254133987 1 MOH H1 726 3.282509602 2.590740426 1.075238408 1 MOH C1 727 0.138844361 -0.306450949 0.421047805 1 MOH O1 728 0.249534255 0.216242320 -0.289546648 1 MOH H1 729 0.710481917 -0.230442881 -0.631177487 1 MOH C1 730 -0.986407739 -0.314870082 -0.661740119 1 MOH O1 731 -0.314684627 0.088236139 0.315878821 1 MOH H1 732 0.735673380 -1.987505408 2.193943418 1 MOH C1 733 0.635349048 -0.132778378 -0.388545919 1 MOH O1 734 0.464756184 -0.676349539 -0.154380447 1 MOH H1 735 -2.672123435 3.892191492 0.450888183 1 MOH C1 736 -0.121011713 -0.422989889 -0.473339552 1 MOH O1 737 0.171706347 -0.021463965 -0.152154154 1 MOH H1 738 3.246485294 0.653899637 0.349124168 1 MOH C1 739 0.194306841 -0.576539592 -0.126246744 1 MOH O1 740 -0.104042584 -0.481846009 -0.012864405 1 MOH H1 741 0.298137210 -0.379717387 1.640456729 1 MOH C1 742 -0.305725541 -0.388075374 -0.223904220 1 MOH O1 743 -0.309803167 -0.417381229 0.362824742 1 MOH H1 744 2.811818005 0.582874842 -0.181532391 1 MOH C1 745 0.200220388 0.194973348 0.089462236 1 MOH O1 746 0.420639974 0.132600739 0.197843635 1 MOH H1 747 2.146700811 1.526774093 -0.632436445 1 MOH C1 748 0.388456397 -0.240807911 -0.057299000 1 MOH O1 749 -0.156075331 0.243153443 0.595062579 1 MOH H1 750 1.097069476 1.537830943 0.363086617 1 MOH C1 751 -0.098923200 -0.074245073 -0.039171520 1 MOH O1 752 -0.077832433 -0.041056965 0.316008547 1 MOH H1 753 -1.198621106 -0.789299806 -1.387968582 1 MOH C1 754 0.134900827 -0.362727564 0.417264230 1 MOH O1 755 -0.529955500 0.144104752 -0.009780588 1 MOH H1 756 -1.515808301 -0.991372635 1.863207540 1 MOH C1 757 0.072136601 -0.378704963 0.185411248 1 MOH O1 758 0.117621730 -0.351201348 0.214395855 1 MOH H1 759 -2.117871527 -0.280983055 0.524560407 1 MOH C1 760 0.444303049 -0.284667085 -0.164301891 1 MOH O1 761 0.419884527 -0.280178738 -0.150829136 1 MOH H1 762 1.908277009 -1.030913862 -0.498103819 1 MOH C1 763 0.080875016 -0.021388218 0.027439556 1 MOH O1 764 0.048449324 -0.118777586 -0.071567008 1 MOH H1 765 2.652726777 -0.394514316 0.701159980 1 MOH C1 766 -0.533851568 0.121819840 0.055459191 1 MOH O1 767 -0.749163643 -0.531467145 0.687303201 1 MOH H1 768 2.940611916 -1.542202449 0.951535374 1 MOH C1 769 -0.263815239 -0.030733326 0.112139018 1 MOH O1 770 0.154518185 0.211316477 0.282308324 1 MOH H1 771 1.247033924 -1.647925975 -0.031188529 1 MOH C1 772 -0.008788817 -0.123484529 -0.326484739 1 MOH O1 773 -0.072594374 0.134456329 -0.292928216 1 MOH H1 774 2.462147893 0.185276206 -0.405338876 1 MOH C1 775 -0.453745906 -0.095353268 0.028226316 1 MOH O1 776 0.061632581 -0.270752151 -0.522396331 1 MOH H1 777 2.278447854 1.561953924 -0.094736559 1 MOH C1 778 0.087293683 0.204349594 -0.374188966 1 MOH O1 779 0.213267806 0.103462191 0.004546859 1 MOH H1 780 0.203547106 -1.232032448 -2.024985973 1 MOH C1 781 -0.318317192 -0.287184081 0.965353001 1 MOH O1 782 -0.070634735 -0.232570592 0.839791245 1 MOH H1 783 0.978485371 1.143201965 1.662351911 1 MOH C1 784 0.194295678 0.265587270 -0.272310132 1 MOH O1 785 -0.423486309 0.318364513 0.605697188 1 MOH H1 786 0.745657467 1.650285739 -1.871410926 1 MOH C1 787 0.422991216 -0.828497869 0.009031987 1 MOH O1 788 -0.090873717 -0.534825237 0.191957105 1 MOH H1 789 -0.646115409 0.253070977 0.149347312 1 MOH C1 790 0.019992621 -0.254073927 0.020190346 1 MOH O1 791 -0.099914610 -0.060277351 -0.019273603 1 MOH H1 792 0.111540396 0.221741487 3.565736499 1 MOH C1 793 0.064714203 0.398808889 -0.031311833 1 MOH O1 794 0.210083436 0.266265596 0.117364097 1 MOH H1 795 0.192061068 0.280606142 0.149988000 1 MOH C1 796 -0.044495743 0.719216625 0.115031726 1 MOH O1 797 0.108591658 0.353252021 0.037169526 1 MOH H1 798 -1.205678535 0.557874407 -0.119943164 1 MOH C1 799 0.472735035 0.377402172 0.111052399 1 MOH O1 800 -0.347828536 0.028342914 0.000606734 1 MOH H1 801 -1.702806980 1.060245729 -1.592417160 1 MOH C1 802 -0.317469009 -0.640315755 -0.387686134 1 MOH O1 803 -0.017091764 0.232148493 0.452285927 1 MOH H1 804 0.464695726 0.094630348 0.436537113 1 MOH C1 805 -0.442201024 -0.359285516 0.176044902 1 MOH O1 806 0.075839746 -0.302901755 0.278990260 1 MOH H1 807 -0.265947204 1.688603939 -0.723135954 1 MOH C1 808 -0.048089085 0.493149629 0.019213566 1 MOH O1 809 -0.151689960 -0.691005976 -0.307341989 1 MOH H1 810 2.385687877 -2.837420146 1.712035222 1 MOH C1 811 0.068828339 -0.580267409 -0.188652225 1 MOH O1 812 -0.425059741 -0.057263574 -0.057531466 1 MOH H1 813 -0.183751312 -0.402036413 -1.360931555 1 MOH C1 814 0.341644832 0.281100859 -0.411083249 1 MOH O1 815 0.354545221 0.281414456 -0.200701022 1 MOH H1 816 -1.734258555 -0.015566644 0.139929503 1 MOH C1 817 0.136654432 -0.126350081 0.122764856 1 MOH O1 818 0.480279732 -0.237049280 0.480410583 1 MOH H1 819 0.337246575 -1.902240539 -2.468664432 1 MOH C1 820 0.429257437 -0.448729897 -0.101798294 1 MOH O1 821 0.212280751 -0.664940886 0.040782410 1 MOH H1 822 0.074851694 -1.202254103 0.706440626 1 MOH C1 823 -0.141276238 0.219252977 -0.110610145 1 MOH O1 824 -0.085435253 -0.358061575 -0.456154091 1 MOH H1 825 -0.098183043 -1.338489482 0.861693345 1 MOH C1 826 -0.688773667 0.078063699 0.467401868 1 MOH O1 827 -0.084782695 0.473409429 0.507654649 1 MOH H1 828 0.037143824 -1.426689969 0.333260977 1 MOH C1 829 0.426066169 0.082834204 0.343272378 1 MOH O1 830 -0.009236554 -0.208919198 -0.243821740 1 MOH H1 831 -2.694118088 -0.608353368 0.137791725 1 MOH C1 832 -0.888757223 0.594188946 -0.512261437 1 MOH O1 833 0.310606969 0.503500621 0.443715092 1 MOH H1 834 0.774361456 1.285701475 -0.079472783 1 MOH C1 835 -0.103759295 0.553344781 -0.498075179 1 MOH O1 836 -0.344404080 0.162555208 -0.038069276 1 MOH H1 837 -0.167934893 2.227673781 -1.734232980 1 MOH C1 838 -0.144156769 0.197894898 0.268757099 1 MOH O1 839 -0.154249704 0.092979956 0.456388148 1 MOH H1 840 0.960331556 -0.226947309 -0.599228810 1 MOH C1 841 0.307832033 -0.244718449 0.004147145 1 MOH O1 842 -0.217201807 0.076623920 -0.064603737 1 MOH H1 843 -1.290459619 -1.786464959 -0.063870725 1 MOH C1 844 -0.153264242 0.104234748 -0.396427955 1 MOH O1 845 0.467557091 0.495974317 0.265588935 1 MOH H1 846 1.464293935 0.100674778 1.699713992 1 MOH C1 847 -0.115505601 0.276526047 -0.080426534 1 MOH O1 848 -0.386325385 -0.299749159 0.202854630 1 MOH H1 849 1.221667807 1.493805230 0.509937857 1 MOH C1 850 0.282923822 -0.588011496 -0.088638561 1 MOH O1 851 0.369392068 0.419121758 0.026993759 1 MOH H1 852 0.559942894 -1.000868184 -1.123837384 1 MOH C1 853 -0.428449326 0.593904605 -0.433513756 1 MOH O1 854 -0.380616528 0.482498437 0.027925203 1 MOH H1 855 -1.072535062 -1.817567150 -3.292747359 1 MOH C1 856 -0.454817951 -0.223983091 -0.118261617 1 MOH O1 857 0.073226945 0.444725712 0.244636966 1 MOH H1 858 2.809168725 1.896817954 -0.307632024 1 MOH C1 859 0.266821834 0.121331193 -0.298789965 1 MOH O1 860 0.068495745 0.000715904 0.599017085 1 MOH H1 861 -4.082853764 1.479242594 1.127131878 1 MOH C1 862 0.057964528 0.132244165 -0.178441306 1 MOH O1 863 0.300862315 -0.121673555 -0.357572873 1 MOH H1 864 -0.669416271 -3.641402624 0.673062004 1 MOH C1 865 -0.416866431 0.196798526 -0.145086859 1 MOH O1 866 0.218833481 0.425047091 0.283189888 1 MOH H1 867 -2.124425345 -0.664802961 0.546810786 1 MOH C1 868 -0.184694377 0.523732047 -0.626167026 1 MOH O1 869 -0.545193881 -0.499774917 0.245086074 1 MOH H1 870 1.269718738 2.733363008 -1.103584774 1 MOH C1 871 0.268366442 0.026500347 -0.277134526 1 MOH O1 872 0.185279969 -0.230341793 0.256974916 1 MOH H1 873 1.237905681 -0.752687247 -0.823962827 1 MOH C1 874 -0.406178739 0.269180514 -0.435637519 1 MOH O1 875 0.414960733 -0.269366974 -0.116270816 1 MOH H1 876 -1.478969267 -2.401481710 0.128185169 1 MOH C1 877 0.363708600 0.033746624 -0.689908447 1 MOH O1 878 0.202561871 0.569160619 -0.096633887 1 MOH H1 879 1.249681961 3.033165572 -0.262941841 1 MOH C1 880 -0.163044984 0.157293634 0.216046967 1 MOH O1 881 -0.111471166 -0.170257479 -0.251371578 1 MOH H1 882 -2.795537323 2.024309134 1.009404165 1 MOH C1 883 0.044502836 0.212024405 0.516928644 1 MOH O1 884 0.646794993 0.178291506 0.167328426 1 MOH H1 885 2.077986438 -3.388542743 -0.596219797 1 MOH C1 886 -0.214026908 0.086567206 -0.276608844 1 MOH O1 887 -0.181696241 -0.030929109 0.010520678 1 MOH H1 888 -0.558302052 3.399568739 0.417922709 1 MOH C1 889 -0.028736827 0.731871073 -0.338061407 1 MOH O1 890 -0.125212793 0.223787166 0.251981366 1 MOH H1 891 0.992796366 -0.516449845 -1.618323161 1 MOH C1 892 -0.173972742 -0.446827881 -0.193172242 1 MOH O1 893 0.024203523 -0.174500567 -0.286015184 1 MOH H1 894 1.223528580 -1.063816102 -0.940279914 1 MOH C1 895 -0.417868381 -0.140437007 0.415475774 1 MOH O1 896 0.392939510 0.012428181 0.409764180 1 MOH H1 897 0.008471412 2.953954731 -0.426722493 1 MOH C1 898 0.222403501 -0.477692006 -0.040256135 1 MOH O1 899 0.242173607 -0.277493104 0.594246252 1 MOH H1 900 0.898060166 1.064640317 2.306569391 1 MOH C1 901 -0.269792900 -0.059090553 -0.038773886 1 MOH O1 902 0.714614174 0.300755673 0.126467248 1 MOH H1 903 2.307680471 0.811286110 -0.658666361 1 MOH C1 904 -0.032930328 0.009669312 -0.235429575 1 MOH O1 905 0.481630082 0.260060601 -0.115847865 1 MOH H1 906 -4.052038522 2.239828525 -0.448931217 1 MOH C1 907 -0.270290557 -0.299863860 -1.187508804 1 MOH O1 908 0.260708566 0.171694234 0.042654624 1 MOH H1 909 1.229790503 0.508356613 -0.628009182 1 MOH C1 910 0.051428452 0.177007433 -0.054225543 1 MOH O1 911 -0.452060392 0.395163170 0.404863947 1 MOH H1 912 -0.055066543 -0.351779748 1.198655988 1 MOH C1 913 0.283667866 0.490208944 -0.095379019 1 MOH O1 914 0.091708183 0.340845657 0.027786240 1 MOH H1 915 -2.974035744 -0.302491197 1.254985682 1 MOH C1 916 0.202991213 0.475442382 0.272184572 1 MOH O1 917 -0.404764237 -0.484928759 0.220116932 1 MOH H1 918 1.175986365 1.342752156 -0.143437093 1 MOH C1 919 0.248290200 -0.313853311 -0.077132591 1 MOH O1 920 0.845003764 -0.526604974 -0.408728612 1 MOH H1 921 -0.532479348 -1.085847485 -1.581957478 1 MOH C1 922 -0.206217711 -0.124977188 -0.733699549 1 MOH O1 923 -0.150619567 0.180310836 0.046018887 1 MOH H1 924 4.337525024 -2.163977744 -0.635272704 1 MOH C1 925 -0.209603689 0.309340662 0.066352060 1 MOH O1 926 0.024391439 0.236474168 0.049882805 1 MOH H1 927 -0.254008025 0.554528347 1.245431836 1 MOH C1 928 -0.303947518 0.234259333 -0.397376164 1 MOH O1 929 0.474780228 0.638453652 -0.109595509 1 MOH H1 930 0.762227431 1.047916067 -0.745874744 1 MOH C1 931 0.392982488 -1.280590253 -0.004863718 1 MOH O1 932 -0.519157295 0.466629925 0.172891519 1 MOH H1 933 -0.117215829 -0.087130232 0.787234433 1 MOH C1 934 1.008819979 0.329573878 0.107800952 1 MOH O1 935 0.613462163 1.059859581 0.035459196 1 MOH H1 936 -0.046132895 1.561950986 -1.070714553 1 MOH C1 937 -0.602438167 0.437110552 0.212826767 1 MOH O1 938 0.491353504 0.676676922 -0.197805997 1 MOH H1 939 0.374442610 0.166214505 -0.290183648 1 MOH C1 940 0.105934515 -0.313872446 -0.859794527 1 MOH O1 941 -0.088804039 -0.066547899 0.294362380 1 MOH H1 942 -0.269389031 0.106348867 0.346869395 1 MOH C1 943 -0.448508679 0.331019006 0.287922039 1 MOH O1 944 -0.099683748 0.338520379 0.129860875 1 MOH H1 945 -1.249796641 0.850901167 -3.451526535 1 MOH C1 946 -0.180118724 0.417242164 0.372026905 1 MOH O1 947 -0.534511235 -0.297272855 0.165160304 1 MOH H1 948 -0.224900222 -0.188443733 -1.070006778 1 MOH C1 949 0.626075893 1.004027896 -0.793649998 1 MOH O1 950 0.512663717 0.812956846 -0.464397427 1 MOH H1 951 0.366499688 -3.837904934 -2.039751742 1 MOH C1 952 -0.348443620 -0.245309729 0.000695987 1 MOH O1 953 -0.375901424 -0.072259267 -0.136397113 1 MOH H1 954 -1.441546916 -0.518746344 0.002511004 1 MOH C1 955 0.050513984 -0.463944531 -0.047407186 1 MOH O1 956 0.266846155 0.259679673 0.174806955 1 MOH H1 957 1.696801017 -1.138425107 0.810789886 1 MOH C1 958 -0.330279638 0.473027331 0.257999057 1 MOH O1 959 -0.050373502 0.145134916 0.150980497 1 MOH H1 960 -1.406583199 -0.417111554 0.292521464 1 MOH C1 961 -0.312059512 -0.550258925 -0.167242277 1 MOH O1 962 -0.093691536 -0.922033510 -0.203773438 1 MOH H1 963 1.873949956 1.493686524 0.013256007 1 MOH C1 964 -0.182117086 0.258562951 0.571876342 1 MOH O1 965 -0.427863557 0.065629962 0.174871637 1 MOH H1 966 1.056228247 0.753454345 -0.451621983 1 MOH C1 967 0.198093055 0.023170448 -0.068973071 1 MOH O1 968 0.212014932 -0.134080077 -0.096688175 1 MOH H1 969 -3.208418791 -1.250473235 0.110441591 1 MOH C1 970 -0.152427855 -0.388866323 -0.203924258 1 MOH O1 971 -0.520979090 -0.088640894 -0.691135907 1 MOH H1 972 -0.162047540 -0.625183934 -0.087051973 1 MOH C1 973 0.115155472 0.300073157 -0.322384930 1 MOH O1 974 -1.048383461 -0.198665406 -0.133951226 1 MOH H1 975 0.360452552 -1.451246643 0.222939593 1 MOH C1 976 0.097832219 0.437842950 0.169786577 1 MOH O1 977 0.198200964 0.173018607 -0.251583409 1 MOH H1 978 -0.227209794 0.669822608 -2.363382075 1 MOH C1 979 0.592504484 -0.033467119 0.712446466 1 MOH O1 980 0.519782087 0.535383067 -0.571229235 1 MOH H1 981 1.042970793 -0.164629372 -0.318373553 1 MOH C1 982 -0.266136643 -0.210865460 0.117995139 1 MOH O1 983 -0.460789824 0.298362127 -0.205201678 1 MOH H1 984 -1.444478590 0.487486184 2.674686510 1 MOH C1 985 -0.480361557 0.132869916 -0.261962103 1 MOH O1 986 -0.287910808 0.206563267 0.238648955 1 MOH H1 987 -0.519239104 0.145674388 0.612110864 1 MOH C1 988 0.160709814 -0.273630211 -0.400057425 1 MOH O1 989 0.124164721 0.275281822 0.327549393 1 MOH H1 990 3.089560185 0.085897033 1.446691813 1 MOH C1 991 -0.076865873 -0.441279339 -0.476616307 1 MOH O1 992 0.130169994 -0.171007498 0.395873206 1 MOH H1 993 0.938451192 1.566113858 0.981036438 1 MOH C1 994 -0.194152374 0.271327500 0.082842457 1 MOH O1 995 -0.058484008 -0.630159102 -0.258747264 1 MOH H1 996 0.092073970 -2.518404887 -0.532842853 1 MOH C1 997 -0.200155684 -0.103595700 -0.026818150 1 MOH O1 998 -0.341893343 0.131840797 -0.151294552 1 MOH H1 999 0.515015511 1.528814563 0.954206630 1 MOH C1 1000 0.314505394 -0.182446808 0.087632942 1 MOH O1 1001 0.069904268 -0.274498577 -0.360676572 1 MOH H1 1002 -2.731902969 0.604571584 2.783870287 1 MOH C1 1003 -0.201052400 0.310225303 0.403376204 1 MOH O1 1004 0.168099814 0.552611311 -0.660371441 1 MOH H1 1005 2.743157666 -1.079611082 1.763649142 1 MOH C1 1006 -0.122157659 0.377158903 0.550901395 1 MOH O1 1007 0.260297966 -0.030538402 0.364471866 1 MOH H1 1008 3.489931004 -1.906899048 2.211856105 1 MOH C1 1009 0.415305439 0.313756532 0.310183445 1 MOH O1 1010 0.296965273 0.657686146 0.374594475 1 MOH H1 1011 1.761953720 0.236458084 1.048460234 1 MOH C1 1012 -0.226108876 0.137023876 0.098961821 1 MOH O1 1013 -0.554191148 -0.117910154 -0.083064869 1 MOH H1 1014 -0.755625937 0.352745438 0.930237072 1 MOH C1 1015 0.032927635 -0.172669278 -0.230709449 1 MOH O1 1016 -0.066762532 -0.121399538 0.350834452 1 MOH H1 1017 0.192683877 -0.858756219 1.799990102 1 MOH C1 1018 -0.254190572 -0.307197955 0.237268520 1 MOH O1 1019 0.291256261 0.125625280 0.029182222 1 MOH H1 1020 -0.135488269 -0.031905945 -1.585993174 1 MOH C1 1021 0.775592358 -0.815364172 -0.440836676 1 MOH O1 1022 0.373795262 0.158214347 0.202118230 1 MOH H1 1023 0.566852170 -1.475661672 -1.254800194 1 MOH C1 1024 -0.439560836 0.425289821 -0.749852866 1 MOH O1 1025 -0.006166294 0.032216978 -0.533442671 1 MOH H1 1026 -0.575009486 -1.287379157 1.792324091 1 MOH C1 1027 -0.096771375 -0.679157466 0.658183287 1 MOH O1 1028 0.272813035 0.619972426 -0.438090036 1 MOH H1 1029 1.151744778 1.430208938 -1.866566921 1 MOH C1 1030 0.357526125 0.286250861 0.613494887 1 MOH O1 1031 0.256235266 -0.188824930 0.462680043 1 MOH H1 1032 0.928124830 -0.827308461 -0.216384578 1 MOH C1 1033 0.078722043 -0.087802431 -0.321483734 1 MOH O1 1034 0.166795268 0.083466379 -0.180950327 1 MOH H1 1035 -0.220347315 -0.307951735 0.358462962 1 MOH C1 1036 0.393952479 0.126605994 0.139717992 1 MOH O1 1037 0.226792674 0.315553306 0.142734038 1 MOH H1 1038 0.240671006 -1.612083102 -3.200788938 1 MOH C1 1039 0.108189517 -0.494001406 0.245786472 1 MOH O1 1040 -0.089713883 0.032600417 -0.539935697 1 MOH H1 1041 -0.866214537 1.799613145 0.242495432 1 MOH C1 1042 -0.532615829 0.107074616 -0.749765830 1 MOH O1 1043 0.094786802 -0.286894023 0.149593349 1 MOH H1 1044 -1.674450431 2.155829553 -0.510934809 1 MOH C1 1045 -0.265733963 -0.190303797 -0.573998930 1 MOH O1 1046 -0.444117043 0.273597757 -0.404103922 1 MOH H1 1047 0.228349439 1.063198876 -1.819704355 1 MOH C1 1048 -0.416762332 -0.610236991 -0.007948320 1 MOH O1 1049 -0.228189526 -0.009179213 -0.375582300 1 MOH H1 1050 0.482577685 0.211795478 -0.332728969 1 MOH C1 1051 0.055320996 -0.273507796 0.113339570 1 MOH O1 1052 -0.115072311 -0.784023867 -0.036175648 1 MOH H1 1053 -2.048970272 0.579470342 -2.046603210 1 MOH C1 1054 0.271108375 0.282273351 0.319242769 1 MOH O1 1055 0.338373231 0.264766541 0.114534843 1 MOH H1 1056 -1.256462594 0.352299210 -0.533548127 1 MOH C1 1057 -0.065045515 -0.702336847 -0.127909184 1 MOH O1 1058 0.150506050 -0.143129275 -0.302002005 1 MOH H1 1059 1.673421025 0.661781167 -2.185955938 1 MOH C1 1060 -0.090892674 0.419233379 -0.056062451 1 MOH O1 1061 0.154862145 0.408075970 -0.091915010 1 MOH H1 1062 -0.237940366 -0.584892694 -0.212351229 1 MOH C1 1063 0.292681916 0.071086845 -0.453418850 1 MOH O1 1064 0.311651594 0.383487840 -0.221748773 1 MOH H1 1065 -0.277730391 -2.084144692 0.416145324 1 MOH C1 1066 -0.138671282 0.214504366 -0.302923253 1 MOH O1 1067 -0.182484952 -0.204586258 -0.473071744 1 MOH H1 1068 -0.902618516 -0.566407653 0.770230179 1 MOH C1 1069 -0.214538132 0.410881615 -0.404043899 1 MOH O1 1070 -0.213507955 -0.351011904 0.435929556 1 MOH H1 1071 -1.190531132 1.440211590 0.385533752 1 MOH C1 1072 0.398695891 -0.764644583 -0.196767168 1 MOH O1 1073 0.243439321 -0.287473714 0.161465391 1 MOH H1 1074 1.753446610 -2.223739801 0.487711163 1 MOH C1 1075 0.050564630 -0.085380958 -0.055833670 1 MOH O1 1076 0.427258673 0.181871039 -0.184975132 1 MOH H1 1077 -1.958459211 1.316128719 1.662669331 1 MOH C1 1078 0.275730042 -0.160515003 -0.344836958 1 MOH O1 1079 0.334013575 -0.141941355 -0.348720302 1 MOH H1 1080 0.615856506 1.553523001 -2.656018452 1 MOH C1 1081 -0.223184372 -0.291248932 0.287276491 1 MOH O1 1082 -0.544394851 -0.120123318 0.534128805 1 MOH H1 1083 -0.527419481 -0.590485419 0.291975677 1 MOH C1 1084 -0.148239763 -0.365375778 -0.104520014 1 MOH O1 1085 -0.561502698 0.236469489 -0.036815302 1 MOH H1 1086 -0.499610324 0.635488180 2.063368974 1 MOH C1 1087 0.005963038 0.273920267 0.194174286 1 MOH O1 1088 -0.264467415 0.199115416 0.091716368 1 MOH H1 1089 -1.429363684 1.374658147 2.261226262 1 MOH C1 1090 0.239551050 0.229220809 0.025525665 1 MOH O1 1091 0.532349573 -0.168632791 -0.060759078 1 MOH H1 1092 1.461964159 1.038829685 -0.285093089 1 MOH C1 1093 -0.002296439 -0.099406664 -0.143476208 1 MOH O1 1094 -0.130535337 -0.344845414 0.525807391 1 MOH H1 1095 -1.663980596 -1.287476055 0.257318408 1 MOH C1 1096 -0.079056556 -0.577873308 -0.326806722 1 MOH O1 1097 0.057220720 -0.953871488 -0.218973163 1 MOH H1 1098 -1.957828887 0.609602168 3.821161222 1 MOH C1 1099 0.075781860 0.736888840 0.990866309 1 MOH O1 1100 -0.632917351 -0.243865178 -0.229271644 1 MOH H1 1101 0.960494103 -1.270939688 0.927506150 1 MOH C1 1102 0.153695550 -0.036275074 0.045918125 1 MOH O1 1103 -0.666284100 0.012335169 0.391218754 1 MOH H1 1104 -1.869725314 -2.066424376 -1.665929647 1 MOH C1 1105 -0.113342526 -0.172015938 -0.666679648 1 MOH O1 1106 0.158865714 0.122980309 -0.411602452 1 MOH H1 1107 -0.456021542 -0.195010788 0.593260645 1 MOH C1 1108 0.024932351 -0.175262935 0.030189397 1 MOH O1 1109 0.083493648 0.256657136 0.265039133 1 MOH H1 1110 -0.717948874 -0.557710400 4.671012893 1 MOH C1 1111 0.346216309 0.165915934 -0.242459518 1 MOH O1 1112 -0.064560284 0.343240094 -0.134420500 1 MOH H1 1113 0.352179941 0.413685387 -0.966084992 1 MOH C1 1114 -0.318694597 -0.223749603 0.122144924 1 MOH O1 1115 -0.118540875 -0.223130823 0.212851090 1 MOH H1 1116 2.601808648 -2.753474646 -0.586232067 1 MOH C1 1117 -0.093429710 0.077645724 1.141245485 1 MOH O1 1118 -0.399299384 -0.327932901 0.456694857 1 MOH H1 1119 -0.124504438 1.424920313 -0.044453729 1 MOH C1 1120 -0.594874612 -0.304250809 -0.479848073 1 MOH O1 1121 -0.251620913 0.498034784 0.122898864 1 MOH H1 1122 -0.810805573 1.477251673 0.213222493 1 MOH C1 1123 -0.402015183 0.351431005 0.001119905 1 MOH O1 1124 0.015528949 0.516222561 -0.258883033 1 MOH H1 1125 -0.380242798 -0.139273904 1.315833159 1 MOH C1 1126 -0.167934866 0.360379480 0.632084690 1 MOH O1 1127 0.727208294 -0.055600693 0.219845349 1 MOH H1 1128 -2.061035656 -0.103791627 -0.157845639 1 MOH C1 1129 0.346681761 -0.464885421 0.427871963 1 MOH O1 1130 0.074081830 -0.462845757 -0.494656138 1 MOH H1 1131 -0.777258958 -1.105882024 -1.168361546 1 MOH C1 1132 0.002622009 0.139613800 0.668237206 1 MOH O1 1133 0.342935598 0.376244149 -0.040282853 1 MOH H1 1134 0.029447091 1.012298439 -0.381021214 1 MOH C1 1135 0.033228360 -0.118698986 0.281204164 1 MOH O1 1136 0.226478574 0.107975524 0.263619737 1 MOH H1 1137 0.023583549 3.501159381 2.462748148 1 MOH C1 1138 -0.034637637 0.154311232 -0.110852772 1 MOH O1 1139 -0.268745515 -0.376383710 0.287247540 1 MOH H1 1140 1.392741936 -0.828618161 -1.437137227 1 MOH C1 1141 -0.091197072 -0.110096268 -0.416797877 1 MOH O1 1142 0.734672253 -0.065506442 -0.306627682 1 MOH H1 1143 -2.617748833 1.012433019 -2.388978817 1 MOH C1 1144 -0.300647486 -0.776607009 -0.536073889 1 MOH O1 1145 -0.234650324 0.061494848 -0.144887141 1 MOH H1 1146 1.411346729 -0.449706163 0.377828086 1 MOH C1 1147 0.047721024 0.222262165 0.670765747 1 MOH O1 1148 0.057980470 -0.022106622 0.289882386 1 MOH H1 1149 0.764816116 0.252954421 0.379148374 1 MOH C1 1150 -0.512938665 0.673718031 0.003837783 1 MOH O1 1151 -0.140603961 0.376092402 -0.099681954 1 MOH H1 1152 -1.587411134 1.654850809 -0.138016397 1 MOH C1 1153 0.573087404 0.670041139 0.134251129 1 MOH O1 1154 0.515835306 0.249400961 -0.300252073 1 MOH H1 1155 -0.214726793 -0.185970328 0.405365655 1 MOH C1 1156 0.283119753 -0.062398631 0.174556103 1 MOH O1 1157 0.119936551 -0.016835713 0.220685995 1 MOH H1 1158 1.090287144 2.190463874 -1.069165887 1 MOH C1 1159 0.132682973 -0.196952517 0.447057354 1 MOH O1 1160 0.012191073 0.253394424 -0.014426320 1 MOH H1 1161 0.523193813 -0.125388200 3.684847889 1 MOH C1 1162 -0.258384605 -0.408577339 -0.158613140 1 MOH O1 1163 0.412799130 0.752410900 -0.386834091 1 MOH H1 1164 -1.237419155 2.244912723 -1.591271737 1 MOH C1 1165 0.632285887 0.135941333 -0.414060388 1 MOH O1 1166 -0.576470392 0.134795150 -0.377793289 1 MOH H1 1167 0.571421710 -3.328068205 0.091523659 1 MOH C1 1168 -0.291310453 0.284605614 0.189711500 1 MOH O1 1169 0.176317018 0.424536231 0.273140384 1 MOH H1 1170 -0.497358171 0.679156474 -0.747910881 1 MOH C1 1171 -0.348253523 -0.210590644 -0.595340000 1 MOH O1 1172 0.321760999 -0.607863459 -0.538775172 1 MOH H1 1173 2.250413065 -1.277343885 0.612131581 1 MOH C1 1174 0.002132017 -0.748582326 -0.240219998 1 MOH O1 1175 -0.291576486 0.132440026 -0.516514460 1 MOH H1 1176 0.506630773 -0.855067247 3.264296211 1 MOH C1 1177 -0.339336126 -0.309997715 -0.254765549 1 MOH O1 1178 0.329501384 -0.293481339 0.426422590 1 MOH H1 1179 -0.109877176 -0.917005373 0.489164500 1 MOH C1 1180 -0.187588842 -0.412201961 0.387444076 1 MOH O1 1181 -0.046619161 -0.508151122 -0.032153296 1 MOH H1 1182 -0.945646911 0.087217300 -0.324465408 1 MOH C1 1183 0.138653510 0.223983976 -0.213223157 1 MOH O1 1184 0.354738212 -0.083248471 0.321085886 1 MOH H1 1185 1.892117515 -1.816109446 1.671215336 1 MOH C1 1186 0.309452330 -0.158117731 0.620956271 1 MOH O1 1187 -0.387131213 0.154050903 0.079947778 1 MOH H1 1188 0.192855243 0.645493434 3.041865254 1 MOH C1 1189 0.523617283 0.057429006 0.200048874 1 MOH O1 1190 0.257971454 -0.359281937 -0.120091161 1 MOH H1 1191 -0.287670218 1.689902267 -1.496488880 1 MOH C1 1192 -0.050973133 0.017792288 -0.165384573 1 MOH O1 1193 0.485991557 0.228868055 -0.006717539 1 MOH H1 1194 1.060054104 0.094435342 -0.981913888 1 MOH C1 1195 0.418512760 -0.033461726 0.582484606 1 MOH O1 1196 0.367835201 -0.075884154 -0.683479440 1 MOH H1 1197 1.303690273 0.878398168 -0.139108807 1 MOH C1 1198 -0.161022960 0.107690700 0.600814196 1 MOH O1 1199 0.377665163 -0.032177799 0.187161337 1 MOH H1 1200 1.038895458 -0.199324338 0.542612315 1 MOH C1 1201 0.102565447 0.312836566 0.308038491 1 MOH O1 1202 0.147776136 -0.078730047 -0.232324325 1 MOH H1 1203 -0.109181008 0.689874235 -1.299745521 1 MOH C1 1204 0.276603424 0.016707216 -0.029871531 1 MOH O1 1205 -0.253676477 -0.052323312 0.028835282 1 MOH H1 1206 0.550146577 0.909580223 0.674130869 1 MOH C1 1207 0.477513454 -0.108385849 0.131010371 1 MOH O1 1208 -0.072971643 -0.162998501 -0.462142407 1 MOH H1 1209 -1.243125555 -0.404107933 -0.214693910 1 MOH C1 1210 0.293380658 0.103977980 -0.085483220 1 MOH O1 1211 -0.475076119 -0.014075525 -0.503130266 1 MOH H1 1212 -0.425757587 -1.364928382 -2.840755835 1 MOH C1 1213 -0.127058587 0.724699728 0.123734033 1 MOH O1 1214 0.049643932 0.122902001 0.621373506 1 MOH H1 1215 0.037662872 -1.090079290 -1.662771378 1 MOH C1 1216 0.463858310 0.459667003 -0.162825312 1 MOH O1 1217 0.547309030 0.244140632 0.003348858 1 MOH H1 1218 1.136216910 -1.138978559 -0.897090953 1 MOH C1 1219 0.524322233 -0.134187943 0.798142908 1 MOH O1 1220 -0.086523994 0.189093700 0.439601353 1 MOH H1 1221 0.364438019 -0.558508260 -0.426720742 1 MOH C1 1222 -0.104652395 0.127989861 -0.647478258 1 MOH O1 1223 -0.185275592 0.054773994 -0.481068072 1 MOH H1 1224 -1.196606136 -0.202994098 -0.792505114 1 MOH C1 1225 0.482237644 -0.456063847 0.309445672 1 MOH O1 1226 -0.282936294 -0.359879715 0.801399279 1 MOH H1 1227 0.990894430 0.578459353 1.235120226 1 MOH C1 1228 -0.356399184 -0.078530726 -0.194347461 1 MOH O1 1229 -0.040049302 0.171754666 -0.041738943 1 MOH H1 1230 -0.226719777 0.013592579 0.337851111 1 MOH C1 1231 0.619248341 0.093836192 0.602300064 1 MOH O1 1232 0.212499177 0.114344744 0.335419948 1 MOH H1 1233 -0.376046046 -1.139812609 -1.783098588 1 MOH C1 1234 -0.503048418 -0.128824300 0.310216770 1 MOH O1 1235 -0.287027342 0.062774735 -0.440212555 1 MOH H1 1236 -0.203416353 -0.021254257 -2.056545967 1 MOH C1 1237 0.373329268 0.066605337 -0.389401513 1 MOH O1 1238 0.238757287 -0.149116644 -0.301799742 1 MOH H1 1239 0.157717798 0.624553618 0.715697954 1 MOH C1 1240 0.018932962 0.111025825 -0.245889082 1 MOH O1 1241 -0.101193647 -0.168728266 -0.362608055 1 MOH H1 1242 0.937588647 -0.099483576 0.285027186 1 MOH C1 1243 0.108622592 0.361673320 -0.429493187 1 MOH O1 1244 -0.489364633 -0.390206428 0.126032210 1 MOH H1 1245 -0.064085483 -0.041269776 -1.462708436 1 MOH C1 1246 -0.372223744 -0.165741713 -0.207760547 1 MOH O1 1247 -0.338282313 -0.000373261 0.207381810 1 MOH H1 1248 -0.289049529 -0.145159940 2.167814178 1 MOH C1 1249 -0.488253004 0.279155202 -0.681573551 1 MOH O1 1250 -0.132375267 -0.020236410 -0.194389618 1 MOH H1 1251 -1.920447484 4.882755816 1.143783238 1 MOH C1 1252 0.644076638 0.243004981 -0.526143416 1 MOH O1 1253 0.269778571 0.744700563 -0.165460111 1 MOH H1 1254 -2.016138567 -3.366163173 2.101250253 1 MOH C1 1255 -0.571366383 -0.150195261 -0.080577153 1 MOH O1 1256 -0.040634443 0.116653497 -0.034396465 1 MOH H1 1257 -0.576570269 0.877108320 -0.535018303 1 MOH C1 1258 -0.738377799 0.072253003 -0.413943636 1 MOH O1 1259 -0.030976488 0.312568991 0.158976614 1 MOH H1 1260 0.327158145 1.262829851 0.789912055 1 MOH C1 1261 -0.275881309 0.867430517 -0.272982251 1 MOH O1 1262 -0.108569560 0.657917618 -0.388746263 1 MOH H1 1263 1.708037453 1.127188931 -0.699084754 1 MOH C1 1264 0.672223481 -0.007447045 0.361211733 1 MOH O1 1265 -0.073979471 -0.067673125 0.015706214 1 MOH H1 1266 -1.882367983 0.763385134 -1.290128989 1 MOH C1 1267 0.061037160 -0.415442576 0.151595085 1 MOH O1 1268 0.565584043 -0.664458792 0.512049987 1 MOH H1 1269 -0.290890940 -1.587873715 -1.838741743 1 MOH C1 1270 -0.650348307 -0.107325281 -0.193726112 1 MOH O1 1271 0.149467485 0.257085692 -0.389349062 1 MOH H1 1272 0.760466514 -0.846167588 -0.246416271 1 MOH C1 1273 -0.014874226 -0.243146117 -0.555571348 1 MOH O1 1274 0.284935629 -0.617509346 -0.306497459 1 MOH H1 1275 -0.965832038 -0.460462803 -0.409729937 1 MOH C1 1276 0.256162503 0.294325379 -0.305488449 1 MOH O1 1277 0.571086340 -0.329131643 0.129493558 1 MOH H1 1278 -0.360190672 -1.964571053 0.656456351 1 MOH C1 1279 0.665168717 -0.675305386 -0.526554942 1 MOH O1 1280 -0.071915670 -0.354167696 -0.100676478 1 MOH H1 1281 1.007010473 -0.699685541 0.735167783 1 MOH C1 1282 -0.381664193 0.079871290 0.270807460 1 MOH O1 1283 -0.006727578 0.093682439 -0.452349751 1 MOH H1 1284 -1.508414468 1.747784473 0.236112388 1 MOH C1 1285 -0.276552694 -0.407473075 -0.473960735 1 MOH O1 1286 0.201367789 0.227341645 -0.066373332 1 MOH H1 1287 -0.309203881 0.916749030 -0.560700271 1 MOH C1 1288 0.315184995 -0.491615513 -0.040781851 1 MOH O1 1289 0.038379072 -0.544246827 -0.172828795 1 MOH H1 1290 -1.276491289 0.231829839 -0.603889186 1 MOH C1 1291 0.076408177 -0.694025430 0.322018254 1 MOH O1 1292 -0.408498313 0.142763051 -0.482492458 1 MOH H1 1293 1.169181877 1.592938343 0.058177031 1 MOH C1 1294 -0.001112950 -0.007536784 -0.081077204 1 MOH O1 1295 -0.529728343 -0.277544075 0.076756788 1 MOH H1 1296 0.132458381 0.105429160 -1.143582015 1 MOH C1 1297 -0.289900790 0.383087142 0.043168395 1 MOH O1 1298 -0.014614493 -0.921871351 -0.397875494 1 MOH H1 1299 0.603585077 1.005613945 -0.128893283 1 MOH C1 1300 0.059386274 -0.083668429 -0.014768222 1 MOH O1 1301 0.225481388 -0.115254337 0.079550081 1 MOH H1 1302 -2.236669148 2.983483275 2.367372366 1 MOH C1 1303 0.459834277 0.053589654 -0.193344783 1 MOH O1 1304 0.211841188 0.095036816 -0.265389176 1 MOH H1 1305 1.570053026 2.091467328 -0.753085813 1 MOH C1 1306 0.421629025 -0.419854408 0.283878726 1 MOH O1 1307 0.379198396 -0.299376915 0.352291428 1 MOH H1 1308 -2.749762143 0.482704417 -1.921881456 1 MOH C1 1309 -0.093626935 -0.312353913 -0.545606056 1 MOH O1 1310 0.088009607 -0.248164366 -0.656098935 1 MOH H1 1311 0.507135933 1.087768932 -2.357441912 1 MOH C1 1312 0.363219543 -0.382787834 -0.287664446 1 MOH O1 1313 -0.350155271 -0.078092307 0.113280182 1 MOH H1 1314 3.057269317 0.932905433 0.137644012 1 MOH C1 1315 -0.383446021 -0.153789645 0.103630505 1 MOH O1 1316 -0.296837661 0.141640820 -0.024148320 1 MOH H1 1317 3.090153857 0.047829332 4.199052046 1 MOH C1 1318 0.279125819 -0.631210333 0.342313984 1 MOH O1 1319 -0.264100606 -0.189654223 0.408356998 1 MOH H1 1320 1.035793824 -0.707711159 1.260295800 1 MOH C1 1321 0.072923712 0.225236790 0.014970589 1 MOH O1 1322 -0.243266011 -0.281002065 0.324882945 1 MOH H1 1323 0.784008412 0.891218597 0.814507922 1 MOH C1 1324 -0.165376723 -0.111645547 -0.871833309 1 MOH O1 1325 -0.583461783 -0.161312911 -0.596659185 1 MOH H1 1326 0.612373673 -0.028453468 0.950231323 1 MOH C1 1327 -1.059933968 0.350560602 -0.355633796 1 MOH O1 1328 -0.962527811 0.388572626 -0.441727098 1 MOH H1 1329 -0.728641965 0.590319809 -1.008594283 1 MOH C1 1330 -0.097553508 -0.182405806 0.372596968 1 MOH O1 1331 0.942358244 -0.095195238 -0.065180294 1 MOH H1 1332 1.512678275 -1.532110132 1.153921539 1 MOH C1 1333 0.283369520 0.726822782 0.293204287 1 MOH O1 1334 0.176469084 0.793867733 0.403349244 1 MOH H1 1335 -3.789219578 4.127436205 -1.854576109 1 MOH C1 1336 0.173400233 -0.003894926 0.476060692 1 MOH O1 1337 -0.416959180 0.181976986 -0.043109307 1 MOH H1 1338 -1.841942177 -0.892505329 0.311395919 1 MOH C1 1339 0.205957027 0.118067669 -0.266669150 1 MOH O1 1340 -0.150056661 0.373193671 -0.506459153 1 MOH H1 1341 -0.408087751 0.812233541 0.168202448 1 MOH C1 1342 -0.255877540 -0.284852306 0.065353496 1 MOH O1 1343 0.047791431 -0.691862876 0.636563265 1 MOH H1 1344 0.618560590 1.364115074 -3.055167794 1 MOH C1 1345 -0.297783887 -0.175393996 0.471977724 1 MOH O1 1346 0.238355748 0.414548176 -0.073006270 1 MOH H1 1347 0.305806354 -0.492299845 1.455116282 1 MOH C1 1348 0.107188869 0.128037156 -0.030343954 1 MOH O1 1349 0.596142402 0.462646236 0.598316447 1 MOH H1 1350 0.578631158 0.465997081 0.285534824 1 MOH C1 1351 -0.305904728 -0.010831226 -0.171486269 1 MOH O1 1352 0.485032809 0.117518905 -0.531310044 1 MOH H1 1353 0.581654899 -0.307151526 0.038047636 1 MOH C1 1354 -0.282927397 0.256191621 -0.050401472 1 MOH O1 1355 0.345873111 -0.472240001 0.487056122 1 MOH H1 1356 -0.867507463 -1.493389208 1.115821495 1 MOH C1 1357 -0.014483700 0.075610332 0.899280092 1 MOH O1 1358 -0.446926499 -0.112829641 0.273031987 1 MOH H1 1359 0.336900801 0.323808932 0.440330513 1 MOH C1 1360 0.208748802 0.432259335 -0.261600958 1 MOH O1 1361 0.366684218 0.450500208 0.084670563 1 MOH H1 1362 -0.183029264 -2.211176873 -0.854575022 1 MOH C1 1363 -0.023801718 0.231823617 -0.188678824 1 MOH O1 1364 -0.031864328 0.347144867 -0.027040673 1 MOH H1 1365 -0.065482288 -0.107601378 -0.141060024 1 MOH C1 1366 0.988678999 0.275184772 0.046641607 1 MOH O1 1367 -0.487947495 0.398927626 -0.145450943 1 MOH H1 1368 -1.402507452 0.316136988 -0.715694545 1 MOH C1 1369 0.126635748 -0.035038136 -0.008994200 1 MOH O1 1370 -0.060773723 0.440751982 -0.221678397 1 MOH H1 1371 -1.041617782 0.108011549 -1.918416057 1 MOH C1 1372 0.119495964 0.449813189 -0.098524415 1 MOH O1 1373 0.026194474 0.150515926 0.132318869 1 MOH H1 1374 -1.751864785 -0.145943356 1.960339054 1 MOH C1 1375 -0.120720279 0.296304447 0.019805199 1 MOH O1 1376 0.188028695 0.100741924 0.227290215 1 MOH H1 1377 -0.171993924 -2.212454145 -0.048055230 1 MOH C1 1378 0.111535159 0.156340253 0.540709040 1 MOH O1 1379 -0.750001439 0.113827283 -0.289640270 1 MOH H1 1380 -0.087207443 0.124416456 -0.563216477 1 MOH C1 1381 0.041582343 0.106356830 0.196112896 1 MOH O1 1382 0.021892198 -0.389595058 0.048574379 1 MOH H1 1383 -0.140789255 1.567565388 -3.352130881 1 MOH C1 1384 -0.143100398 0.126092499 0.226456803 1 MOH O1 1385 -0.259010717 -0.081780013 0.253908790 1 MOH H1 1386 0.482733554 -1.485969449 2.574714764 1 MOH C1 1387 0.441583053 0.632136282 -0.002927796 1 MOH O1 1388 0.390735544 0.645608819 0.039933864 1 MOH H1 1389 -0.326654407 0.119693184 0.265093528 1 MOH C1 1390 0.142344317 0.329739598 -0.081489357 1 MOH O1 1391 0.347557212 0.200836156 0.374176808 1 MOH H1 1392 -1.174035030 -0.602820332 -3.005980913 1 MOH C1 1393 -0.042571106 -0.094284360 -0.051481438 1 MOH O1 1394 0.599035686 0.163671892 -0.108896585 1 MOH H1 1395 -1.670537824 -2.551108267 -1.595522148 1 MOH C1 1396 0.475165454 0.003344487 -0.275209258 1 MOH O1 1397 -0.024791485 -0.308670237 0.403827643 1 MOH H1 1398 -0.106935712 0.916972062 -1.279462786 1 MOH C1 1399 0.115790989 0.226586674 -0.388115506 1 MOH O1 1400 0.252351023 0.032466492 -0.343529707 1 MOH H1 1401 -0.787025036 1.682055496 -1.593644040 1 MOH C1 1402 0.007439260 -0.044745344 0.040770130 1 MOH O1 1403 0.174360215 -0.021193470 0.162936157 1 MOH H1 1404 1.709090931 -0.624411474 -1.703783292 1 MOH C1 1405 0.341292425 -0.212016220 -0.159094369 1 MOH O1 1406 0.093977746 -0.080456688 -0.610153560 1 MOH H1 1407 0.729280429 -0.842964762 -0.265400741 1 MOH C1 1408 -0.280857622 -0.237590119 0.475655673 1 MOH O1 1409 -0.064895385 -0.113900875 0.370779196 1 MOH H1 1410 0.646583230 0.767242977 0.330057343 1 MOH C1 1411 -0.135475953 0.635728467 -0.596746655 1 MOH O1 1412 -0.110010630 -0.266897372 -0.104551974 1 MOH H1 1413 -2.476294349 -2.046302254 1.478146397 1 MOH C1 1414 0.109870498 0.151978340 0.851859764 1 MOH O1 1415 -0.385725514 0.058743125 0.032041312 1 MOH H1 1416 0.561941806 -0.694993526 1.287826263 1 MOH C1 1417 0.072933135 0.140777897 0.180554341 1 MOH O1 1418 -0.317636285 0.017481222 0.096935508 1 MOH H1 1419 4.262970130 0.946069552 -1.317876432 1 MOH C1 1420 -0.021902543 0.622593626 0.112546613 1 MOH O1 1421 0.317965595 -0.313769949 -0.415946826 1 MOH H1 1422 -0.951255020 2.057208395 -2.797142936 1 MOH C1 1423 -0.460086318 0.008694951 -0.188115980 1 MOH O1 1424 -0.602776374 -0.490454725 -0.235146057 1 MOH H1 1425 -0.184642389 0.366789556 0.484678261 1 MOH C1 1426 0.570880270 -0.126623974 1.109462951 1 MOH O1 1427 -0.342099769 -0.205600869 -0.197890351 1 MOH H1 1428 0.128115518 -1.368401558 -1.164387218 1 MOH C1 1429 0.546407904 -0.288428349 0.447488545 1 MOH O1 1430 -0.524344453 0.040488416 0.087806576 1 MOH H1 1431 -0.315232720 -0.776199052 -4.541145552 1 MOH C1 1432 0.375593037 0.171367001 0.391758538 1 MOH O1 1433 0.318556966 0.142113513 -0.154018476 1 MOH H1 1434 -0.505831935 -0.847857709 -0.190936642 1 MOH C1 1435 -0.125438883 0.020549911 -0.022386440 1 MOH O1 1436 -0.050886513 -0.062120903 -0.219744342 1 MOH H1 1437 -0.014028823 3.807441812 1.784292548 1 MOH C1 1438 -0.710783112 0.643544836 -0.338805224 1 MOH O1 1439 -0.340832579 0.406101602 -0.218476077 1 MOH H1 1440 -0.513846121 -0.972513564 -0.738553485 1 MOH C1 1441 -0.203413740 -0.139110989 0.057962351 1 MOH O1 1442 -0.196821263 0.449301708 -0.146125631 1 MOH H1 1443 -1.164263662 1.277573258 0.605447687 1 MOH C1 1444 -0.368116011 0.028535277 0.240943402 1 MOH O1 1445 -0.868420125 0.795149296 0.033654728 1 MOH H1 1446 -1.664814840 -1.322038776 -1.370875552 1 MOH C1 1447 0.287631566 -0.220671271 0.685697406 1 MOH O1 1448 -0.247934941 0.100099434 0.343840507 1 MOH H1 1449 -0.553875041 -0.003191746 -0.879503804 1 MOH C1 1450 0.105784139 -0.199490212 0.132675292 1 MOH O1 1451 0.401488264 -0.248714943 -0.234375117 1 MOH H1 1452 1.516455291 -1.585567057 -1.415528233 1 MOH C1 1453 -0.016342835 0.297466088 0.237873603 1 MOH O1 1454 -0.410374916 0.207123616 0.115564034 1 MOH H1 1455 0.295564634 -0.710789712 0.558980669 1 MOH C1 1456 0.454262265 -0.082200814 0.165635192 1 MOH O1 1457 0.314125429 0.156593163 -0.138837799 1 MOH H1 1458 -0.058464729 0.172104974 -1.914268807 1 MOH C1 1459 0.305381889 -0.292208219 0.263566389 1 MOH O1 1460 0.302913629 0.000921577 -0.558426855 1 MOH H1 1461 -0.938359504 -0.427495885 1.266021464 1 MOH C1 1462 -0.541131808 0.390655826 0.187574824 1 MOH O1 1463 -0.211004855 0.139504128 0.512887000 1 MOH H1 1464 1.476301171 1.308841643 1.008546015 1 MOH C1 1465 -0.125800871 0.390674231 0.323432478 1 MOH O1 1466 -0.401676726 -0.630364277 0.169618889 1 MOH H1 1467 -1.902551681 -1.216946961 1.351834897 1 MOH C1 1468 0.749864931 0.140637862 -0.029671497 1 MOH O1 1469 0.383442198 0.030322710 -0.318344263 1 MOH H1 1470 -0.056007341 -3.243461481 -0.999848085 1 MOH C1 1471 -0.176698235 0.828997921 0.323076456 1 MOH O1 1472 -0.026475879 -0.390971244 -0.401403235 1 MOH H1 1473 -1.430302266 2.060396678 -0.902576246 1 MOH C1 1474 -0.225968027 0.122985569 0.056959907 1 MOH O1 1475 0.457598228 -0.277095381 0.300944431 1 MOH H1 1476 -0.237786219 -0.416175246 -1.037569323 1 MOH C1 1477 1.135926929 -0.288116117 -0.530500504 1 MOH O1 1478 0.342528181 0.049989338 -0.453038403 1 MOH H1 1479 0.288853065 0.765727486 -1.493716994 1 MOH C1 1480 -0.273732848 0.372449026 -0.068604080 1 MOH O1 1481 -0.465181511 0.119638036 -0.016562716 1 MOH H1 1482 0.701907076 -2.027809523 -1.872760041 1 MOH C1 1483 -0.496684635 -0.245545796 -0.059929138 1 MOH O1 1484 -0.405772277 -0.368169935 -0.074166955 1 MOH H1 1485 0.519978138 0.411962908 2.631582315 1 MOH C1 1486 -0.012550783 -0.263345851 -0.022290940 1 MOH O1 1487 -0.141080123 -0.144146497 -0.292736177 1 MOH H1 1488 0.385878355 -0.712473931 -1.112932497 1 MOH C1 1489 -0.116506508 -0.594363480 0.076562001 1 MOH O1 1490 0.021573810 -0.349960320 -0.282365351 1 MOH H1 1491 1.036581564 2.179957265 -2.048778179 1 MOH C1 1492 -0.262608032 0.283421306 -0.353645689 1 MOH O1 1493 -0.226212596 0.037154077 0.034972323 1 MOH H1 1494 3.758637840 0.840218909 0.305686812 1 MOH C1 1495 -0.063756891 -0.243847762 -0.258217906 1 MOH O1 1496 0.691277034 0.827009612 -1.210715322 1 MOH H1 1497 0.637842373 1.987264709 -1.157555157 1 MOH C1 1498 -0.523886924 -0.028057363 -0.135532440 1 MOH O1 1499 -0.184185822 -0.197286895 -0.071672636 1 MOH H1 1500 -1.115457408 0.582119579 -2.194883789 1 MOH C1 1501 0.195456618 0.074173938 -0.223278301 1 MOH O1 1502 0.458878926 0.460976416 -0.696010370 1 MOH H1 1503 0.205238127 0.702441715 -0.578393117 1 MOH C1 1504 -0.278032989 -0.326867905 -0.311297478 1 MOH O1 1505 -0.287624451 0.032701105 -0.338914798 1 MOH H1 1506 0.895572415 2.230565723 -1.706819809 1 MOH C1 1507 -0.447181870 -0.550636295 -0.059033798 1 MOH O1 1508 0.105500097 0.590125991 -0.028853300 1 MOH H1 1509 0.926507901 0.600511685 1.864439129 1 MOH C1 1510 -1.043357172 -0.953994461 0.093497621 1 MOH O1 1511 -0.159272140 0.064713943 0.014041272 1 MOH H1 1512 0.446055538 1.875707053 1.201155778 1 MOH C1 1513 -0.018592539 -0.089255364 0.274273624 1 MOH O1 1514 0.389560943 -0.064493275 -0.118400383 1 MOH H1 1515 -1.280231327 0.011733266 -3.063653950 1 MOH C1 1516 -0.433460687 0.235775408 0.326872979 1 MOH O1 1517 0.193228254 -0.018498477 0.212092772 1 MOH H1 1518 -0.742977460 1.278961395 -0.097621206 1 MOH C1 1519 -0.486593613 -0.195252164 -0.217048929 1 MOH O1 1520 -0.052335365 -0.005437856 0.461383440 1 MOH H1 1521 -0.868750270 -0.298139104 1.196668368 1 MOH C1 1522 0.137317403 0.323177847 0.425260785 1 MOH O1 1523 0.050652976 0.331147308 0.382320053 1 MOH H1 1524 -2.066229235 -0.413343779 0.186769292 1 MOH C1 1525 0.365816817 -0.051092821 0.058857748 1 MOH O1 1526 0.355356769 0.080507579 0.014273761 1 MOH H1 1527 -0.991588744 -1.900480705 0.649547627 1 MOH C1 1528 0.074977453 0.105388500 -0.398819680 1 MOH O1 1529 -0.011131482 -0.237293077 -0.114315486 1 MOH H1 1530 0.610433777 -0.037680989 0.457732994 1 MOH C1 1531 -0.664128049 -0.183612632 -0.283533132 1 MOH O1 1532 -0.251701526 0.178674910 0.274992707 1 MOH H1 1533 -0.131694709 0.238042412 0.311706189 1 MOH C1 1534 -0.097086712 0.324547502 -0.183876458 1 MOH O1 1535 0.099565662 0.144724879 -0.546854711 1 MOH H1 1536 -2.801583871 -0.846003300 -0.877414193 END BOX 3.209496359 3.209496359 3.209496359 END