Supporting Information (Part 2 – Cartesian Coordinates of 93 water-methanol clusters) for Structural properties of methanol - water binary mixtures within the quantum cluster equilibrium model G. Matisza,b, A-M. Keltererc*, W.M.F. Fabiand and S. Kunsági-Mátéa,b aDepartment of General and Physical Chemistry, University of Pécs, Ifjúság 6, H-7624 Pécs, Hungary bJános Szentágothai Research Center, Ifjúság 20, H-7624 Pécs, Hungary cInstitute of Physical and Theoretical Chemistry, Graz University of Technology, NAWI Graz, Stremayrgasse 9/I, A-8010 Graz, Austria dInstitute of Chemistry, University of Graz, NAWI Graz, Heinrichstr. 28, A-8010 Graz, Austria List of Cartesian coordinates of all 95 clusters in .xyz format, optimized with B3LYP-D3/TZVP method. The cluster names are given in the 2nd line of the coordinate file. 6 m1 O -2.909964 -2.955541 -0.484294 H -3.261525 -2.233738 0.046985 C -2.990062 -4.160249 0.272377 H -4.023333 -4.421869 0.532871 H -2.395406 -4.115247 1.193413 H -2.585839 -4.954256 -0.355262 3 w1 O 0.327466 0.930340 -0.343663 H 0.458580 1.723104 0.187015 H 0.279444 1.243806 -1.252902 12 m2 C 0.543162 1.577990 -1.201847 O 0.545071 1.231987 0.189040 H 1.269532 1.686690 0.631294 H -0.248555 0.991740 -1.665128 H 1.491332 1.323466 -1.685949 H 0.331455 2.641696 -1.349712 H 0.327194 -0.631515 0.294573 O 0.110413 -1.565782 0.142279 C -1.187608 -1.811732 0.658530 H -1.426284 -2.858615 0.463991 H -1.957067 -1.192888 0.176645 H -1.246607 -1.645742 1.742754 9 m1w1 H 0.640094 1.657991 -0.817945 O 0.525250 1.282681 0.062137 H 1.291963 1.567914 0.571230 H 0.231270 -0.608858 0.077628 O 0.081753 -1.566992 0.083315 C -1.188157 -1.818189 0.662760 H -2.008216 -1.354355 0.097635 H -1.343837 -2.898209 0.657142 H -1.252330 -1.471582 1.703347 9 w1m1 C 0.528331 1.567486 -1.198394 H 1.443964 1.182601 -1.658283 H -0.324184 1.080428 -1.668482 H 0.459462 2.646703 -1.367714 O 0.459343 1.250104 0.198064 H 1.223322 1.626315 0.647931 H 0.188457 -0.612858 0.315461 O 0.032130 -1.562420 0.175855 H -0.828846 -1.733810 0.568632 6 w2 O 0.514908 1.019772 -0.396809 H 0.348675 1.764984 0.191117 H 0.168444 1.283365 -1.256532 O -0.737785 -1.402953 0.565259 H -0.055793 -2.067264 0.702132 H -0.265389 -0.617564 0.245242 18 m3r C 0.012783 -0.045379 -0.013392 O -0.549053 1.084010 0.650809 H -1.015952 1.643706 -0.002186 H 0.575630 -0.614624 0.726741 H 0.693193 0.249853 -0.820225 H -0.765572 -0.694837 -0.428913 H 0.473030 2.553643 1.126243 O 0.709985 3.500725 1.051100 C 0.554803 4.127643 2.320149 H 0.776733 5.187625 2.192935 H 1.250647 3.717068 3.060209 H -0.466220 4.027954 2.708022 H -0.515804 3.638299 -0.357990 O -1.217573 3.246866 -0.916307 C -2.372859 4.078174 -0.877588 H -2.174361 5.064018 -1.312681 H -2.750511 4.213478 0.143234 H -3.147743 3.591929 -1.470543 15 m2w1r H -0.252557 0.277945 0.180312 O -0.552736 1.086373 0.606564 H -0.952156 1.641342 -0.096399 H 0.542905 2.542934 1.091225 O 0.752528 3.494786 1.026357 C 0.534914 4.108653 2.293528 H 1.225507 3.722888 3.051451 H -0.491933 3.964733 2.650315 H 0.717160 5.177172 2.175728 H -0.458221 3.632270 -0.398502 O -1.156060 3.253397 -0.970363 C -2.341277 4.033140 -0.842625 H -2.701511 4.069913 0.192689 H -2.189053 5.057906 -1.199084 H -3.109597 3.566307 -1.459197 12 m1w2r H -0.199215 0.328599 0.180003 O -0.568906 1.102466 0.616070 H -0.938195 1.670578 -0.092851 H 0.453143 2.562988 1.210768 O 0.700416 3.506633 1.136705 H 0.617729 3.880175 2.019253 H -0.485899 3.691263 -0.340087 O -1.139042 3.293936 -0.947287 C -2.358595 4.026443 -0.866146 H -2.765378 4.038029 0.152229 H -2.230178 5.059726 -1.206804 H -3.079130 3.536286 -1.521012 9 w3r H -0.111355 0.352725 0.100714 O -0.511547 1.070328 0.601606 H -0.989893 1.623065 -0.048578 H 0.459030 2.576984 1.165494 O 0.639787 3.537752 1.124500 H 0.579575 3.862632 2.027784 H -0.639702 3.710020 -0.263075 O -1.270268 3.284965 -0.877819 H -2.076267 3.809220 -0.849794 24 m4r C -2.032811 1.927831 -1.136422 O -1.435997 1.254288 -0.032235 H -0.467825 1.448844 -0.016239 H -3.088975 1.656933 -1.160938 H -1.575372 1.638300 -2.089395 H -1.957947 3.015214 -1.027577 H -1.455561 -0.466119 0.057560 O -1.259344 -1.430826 0.136945 C -1.922828 -1.952646 1.284377 H -1.649904 -3.004430 1.377810 H -3.011192 -1.886585 1.179706 H -1.626346 -1.431636 2.201922 H 1.408419 -1.769605 -2.101175 C 1.937495 -2.002969 -1.170126 O 1.424218 -1.264054 -0.065747 H 2.988045 -1.735956 -1.290588 H 1.873969 -3.081847 -0.991678 H 0.460428 -1.455121 0.034568 O 1.254599 1.426715 -0.042337 C 2.001218 2.013984 1.019173 H 1.446596 0.458606 -0.079257 H 1.733629 3.070023 1.070568 H 3.078787 1.939545 0.837094 H 1.775735 1.548723 1.985569 21 m3w1r C -2.029218 1.922832 -1.182015 O -1.453648 1.247252 -0.067394 H -0.487653 1.447553 -0.029219 H -1.966246 3.009964 -1.064407 H -3.081819 1.642309 -1.233592 H -1.545527 1.643080 -2.124839 H -1.463641 -0.475315 0.014299 O -1.262764 -1.437718 0.107664 C -1.840754 -1.919154 1.317972 H -1.460754 -1.383013 2.195135 H -1.580216 -2.973709 1.414665 H -2.932331 -1.832432 1.299683 H 1.721353 -1.784050 -0.922438 O 1.410432 -1.264896 -0.174740 H 0.445844 -1.465150 -0.074845 O 1.238819 1.442940 -0.055247 C 1.975703 1.938877 1.059373 H 1.735534 1.398359 1.981912 H 1.711875 2.988770 1.190771 H 3.054697 1.872027 0.884362 H 1.438944 0.486075 -0.172099 18 m2w2r H -1.822698 1.759721 -0.869759 O -1.439942 1.258184 -0.143681 H -0.470220 1.456592 -0.143669 H -1.469867 -0.493376 -0.079767 O -1.260225 -1.444217 0.064804 C -1.829839 -1.858869 1.304343 H -1.469741 -1.252380 2.142908 H -1.537761 -2.895953 1.472435 H -2.923257 -1.806050 1.276643 H 1.747329 -1.819228 -0.900295 O 1.420215 -1.274850 -0.177900 H 0.453585 -1.469971 -0.092649 O 1.250715 1.435803 -0.115880 C 1.909812 1.921743 1.051327 H 1.613042 1.367712 1.948923 H 1.629983 2.968036 1.178106 H 2.998253 1.863523 0.946417 H 1.451544 0.477738 -0.219385 15 m1w3r H -1.797014 1.772240 -0.802575 O -1.447717 1.263703 -0.064394 H -0.484833 1.472115 -0.015317 H -1.465036 -0.492793 -0.058522 O -1.261995 -1.449289 0.052117 C -1.887886 -1.919236 1.243957 H -1.550152 -1.367015 2.128134 H -1.621918 -2.969744 1.365438 H -2.978162 -1.842578 1.177029 H 1.769995 -1.772111 -0.832435 O 1.427023 -1.274321 -0.084107 H 0.458072 -1.471039 -0.037548 O 1.266441 1.437634 -0.005260 H 1.764980 1.774259 0.745587 H 1.470971 0.474044 -0.062413 12 w4r H -1.815357 1.741231 -0.775765 O -1.447715 1.267543 -0.023396 H -0.483665 1.475610 -0.010432 H -1.482432 -0.482453 0.053084 O -1.272818 -1.443248 0.129109 H -1.739675 -1.759815 0.908227 H 1.747301 -1.794831 -0.805627 O 1.436471 -1.276857 -0.057073 H 0.476601 -1.481617 0.040772 O 1.267437 1.438620 -0.051993 H 1.791150 1.799788 0.670112 H 1.472913 0.474558 -0.086768 30 m5r C -0.792609 1.615805 -2.807455 O -0.870052 1.524345 -1.387652 H 0.046204 1.566411 -1.014929 H -1.805854 1.533934 -3.203043 H -0.183903 0.812025 -3.236445 H -0.374464 2.577983 -3.121206 H -1.680357 0.186693 -0.759575 O -2.134851 -0.600259 -0.365511 C -3.457058 -0.240420 0.016205 H -3.927520 -1.118209 0.461663 H -4.053576 0.065818 -0.850093 H -3.466047 0.573326 0.750870 H 2.255742 -2.322527 -0.907756 C 2.765140 -1.941837 -0.015309 O 2.008782 -0.925722 0.635759 H 3.718094 -1.505878 -0.317779 H 2.965459 -2.781245 0.658855 H 1.125303 -1.289761 0.894906 O 1.633973 1.486904 -0.450150 C 2.131244 2.470949 0.450546 H 1.817537 0.586279 -0.081897 H 1.884216 3.452029 0.042877 H 3.219378 2.401965 0.553759 H 1.679160 2.381932 1.445017 H -0.057867 -1.958581 3.291554 C -0.842290 -1.601484 2.623400 O -0.420692 -1.844995 1.285467 H -1.766195 -2.142785 2.855146 H -1.002458 -0.533797 2.815119 H -1.087163 -1.454801 0.667602 27 m4w1r C -0.790514 1.640826 -2.792468 O -0.874801 1.557706 -1.371918 H 0.035731 1.622209 -0.997097 H -0.391833 2.609796 -3.110236 H -1.799611 1.533659 -3.192418 H -0.161495 0.847609 -3.211346 H -1.668139 0.205358 -0.745371 O -2.119721 -0.585762 -0.357376 C -3.448157 -0.236306 0.012439 H -3.469767 0.570430 0.754559 H -3.919094 -1.120670 0.444212 H -4.036317 0.075052 -0.857756 H 2.262870 -2.285455 -0.886523 C 2.772937 -1.910330 0.007893 H 2.977181 -2.754341 0.675042 O 2.014436 -0.901531 0.668946 H 1.131601 -1.271289 0.922017 H 3.723682 -1.468638 -0.293197 O 1.659797 1.497235 -0.457912 H 2.036329 2.132153 0.158669 H 1.823122 0.600585 -0.064369 H -0.074515 -1.983985 3.302885 C -0.852344 -1.619980 2.630730 H -1.776953 -2.167676 2.844085 H -1.018474 -0.555629 2.835559 O -0.414454 -1.843182 1.294461 H -1.077000 -1.449674 0.674785 24 m3w2r C -0.792326 1.591717 -2.811817 O -0.874238 1.591559 -1.388383 H 0.039100 1.650698 -1.020186 H -0.375066 2.532708 -3.184919 H -1.804474 1.481555 -3.203005 H -0.180822 0.763097 -3.185676 H -1.725919 0.309205 -0.698333 O -2.179278 -0.475274 -0.293453 H -3.047623 -0.173505 -0.011652 H 2.240633 -2.252447 -0.882831 C 2.750007 -1.881286 0.013579 H 2.952047 -2.727959 0.678025 O 1.992062 -0.873375 0.677064 H 1.107665 -1.242113 0.924282 H 3.701793 -1.439851 -0.284524 O 1.662815 1.518067 -0.475587 H 2.045813 2.156448 0.133348 H 1.812930 0.624967 -0.069544 H -0.086462 -2.099591 3.274728 C -0.870092 -1.694793 2.633470 H -1.790999 -2.259847 2.814960 H -1.038541 -0.646969 2.908882 O -0.438721 -1.827656 1.283167 H -1.108651 -1.408124 0.694253 21 m2w3r C -0.791755 1.574264 -2.782403 O -0.883800 1.601790 -1.359805 H 0.027543 1.658431 -0.986543 H -0.369705 2.506989 -3.170627 H -1.801347 1.458646 -3.178568 H -0.179535 0.737210 -3.135663 H -1.735245 0.322594 -0.662049 O -2.181735 -0.468814 -0.263181 H -3.058690 -0.182272 0.007115 H 2.189221 -2.256565 -0.847665 C 2.732514 -1.882556 0.027149 H 2.965811 -2.727699 0.683044 O 1.995971 -0.878429 0.720949 H 1.125446 -1.251827 0.994783 H 3.668531 -1.434505 -0.308371 O 1.648160 1.511917 -0.434736 H 2.038836 2.153847 0.165526 H 1.799361 0.621623 -0.023899 H -0.811326 -1.877871 2.157629 O -0.449782 -1.897322 1.266561 H -1.110295 -1.437061 0.694784 18 m1w4r H -0.769979 1.435958 -2.478543 O -0.859098 1.474081 -1.521386 H 0.060636 1.536678 -1.164175 H -1.778549 0.265475 -0.715839 O -2.278593 -0.390975 -0.171524 H -2.950414 0.118957 0.291129 H 2.250399 -2.228955 -0.784784 C 2.759511 -1.838212 0.102933 H 2.992391 -2.673998 0.771080 O 1.979940 -0.846719 0.768116 H 1.103960 -1.234804 0.997204 H 3.694894 -1.371041 -0.207253 O 1.655495 1.468208 -0.538148 H 2.001309 2.178509 0.010508 H 1.806011 0.626850 -0.034003 H -0.848623 -2.242979 1.971290 O -0.465251 -1.927772 1.148127 H -1.171648 -1.420813 0.679988 15 w5r H -0.778433 1.525157 -2.432040 O -0.863850 1.513341 -1.473769 H 0.057462 1.569197 -1.120085 H -1.750790 0.237263 -0.738474 O -2.221821 -0.483122 -0.252528 H -3.027216 -0.085943 0.091658 H 2.527717 -1.566721 0.353389 O 2.011167 -0.863848 0.759408 H 1.132352 -1.261824 0.973841 O 1.665519 1.489900 -0.522943 H 2.001952 2.170975 0.067177 H 1.843907 0.626660 -0.075294 H -0.777571 -1.992125 2.123571 O -0.439897 -1.905623 1.227260 H -1.137399 -1.435180 0.710239 36 m6r C -0.531708 1.932131 -3.099592 O -0.698321 1.918418 -1.685898 H 0.193312 1.909237 -1.254752 H -1.523669 1.907429 -3.552792 H 0.035273 1.063539 -3.453196 H -0.020292 2.841964 -3.431301 H -1.843212 0.888875 -1.025158 O -2.549470 0.330403 -0.612508 C -3.493401 1.177329 0.034164 H -4.240741 0.541432 0.510739 H -3.999688 1.830652 -0.684330 H -3.023927 1.800873 0.803388 H 3.026509 -1.800120 -0.811664 C 3.495526 -1.177119 -0.041726 O 2.550721 -0.332671 0.606895 H 4.241607 -0.539309 -0.517720 H 4.003274 -1.830848 0.675374 H 1.845209 -0.892762 1.018608 O 1.742366 1.891973 -0.616897 C 2.156459 2.984225 0.196695 H 2.027842 1.044604 -0.190975 H 1.801699 3.903017 -0.272295 H 3.247882 3.031900 0.273610 H 1.736966 2.923673 1.207284 H 1.529942 -1.919775 3.541973 C 0.537101 -1.943793 3.090661 O 0.700867 -1.924598 1.676678 H 0.027304 -2.855403 3.419990 H -0.030084 -1.077143 3.448630 H -0.191718 -1.913232 1.247561 H -1.810014 -3.904079 0.275302 C -2.163508 -2.985086 -0.194255 O -1.743315 -1.892528 0.615833 H -1.747254 -2.927753 -1.206361 H -3.255326 -3.029533 -0.267394 H -2.027235 -1.045239 0.188693 33 m5w1r C -0.549795 1.862594 -3.072260 O -0.718748 1.930210 -1.659928 H 0.172476 1.919419 -1.228485 H -0.009977 2.737077 -3.450635 H -0.009332 0.959061 -3.376644 H -1.541589 1.843479 -3.526087 H -1.898099 0.963086 -0.972514 O -2.606086 0.392128 -0.574050 H -3.236978 0.992051 -0.165436 H 3.011617 -1.783326 -0.805120 C 3.487390 -1.163588 -0.036642 H 3.998628 -1.820514 0.675171 O 2.548981 -0.318782 0.620845 H 1.841863 -0.878026 1.030478 H 4.231710 -0.526085 -0.515881 O 1.729209 1.901435 -0.604253 C 2.166494 3.002155 0.185271 H 1.768128 2.957771 1.205290 H 3.259655 3.044699 0.238461 H 1.806957 3.916516 -0.288839 H 2.019458 1.057930 -0.174145 H 1.538763 -1.976978 3.530672 C 0.540847 -1.979589 3.089941 H -0.017701 -1.123772 3.485703 H 0.029918 -2.900324 3.391109 O 0.689416 -1.909059 1.675921 H -0.206870 -1.882288 1.256241 H -1.774707 -3.853293 0.204339 C -2.158530 -2.926075 -0.223240 O -1.763925 -1.858095 0.632421 H -2.077552 -1.005592 0.246725 H -3.249019 -2.998508 -0.291614 H -1.750910 -2.811648 -1.233928 30 m4w2r C -0.558991 1.905530 -3.069939 O -0.711882 1.920728 -1.654212 H 0.183508 1.890822 -1.233320 H -0.017398 2.790199 -3.421102 H -0.028406 1.010551 -3.414281 H -1.555920 1.910029 -3.512762 H -1.895745 0.946193 -0.984097 O -2.605224 0.372571 -0.592576 H -3.232861 0.969436 -0.174485 H 3.233128 -0.973181 0.169371 O 2.605529 -0.376318 0.587451 H 1.896055 -0.949924 0.979004 O 1.748608 1.866379 -0.623540 C 2.162209 2.944741 0.209688 H 1.770250 2.847459 1.228372 H 3.254044 3.012542 0.259631 H 1.776313 3.867530 -0.225562 H 2.066195 1.017916 -0.232106 H 1.556245 -1.913910 3.507636 C 0.559312 -1.909403 3.064818 H 0.028701 -1.014471 3.409245 H 0.017749 -2.794121 3.415904 O 0.712198 -1.924469 1.649088 H -0.183193 -1.894571 1.228195 H -1.776100 -3.871291 0.220456 C -2.161937 -2.948488 -0.214818 O -1.748309 -1.870138 0.618411 H -2.065892 -1.021669 0.226987 H -3.253774 -3.016234 -0.264794 H -1.769941 -2.851238 -1.233492 27 m3w3r C -0.528020 1.871321 -3.045767 O -0.717821 1.952802 -1.636108 H 0.164779 1.971140 -1.195868 H -0.000833 2.751939 -3.427165 H 0.034401 0.975099 -3.330941 H -1.513609 1.826597 -3.510934 H -1.895545 0.969400 -0.962465 O -2.603971 0.391382 -0.576389 H -3.242613 0.984322 -0.169518 H 3.212310 -0.907222 0.173425 O 2.587985 -0.324068 0.615148 H 1.881849 -0.911076 0.992298 O 1.759629 1.939796 -0.581969 H 2.074736 2.648658 -0.013643 H 2.069164 1.097429 -0.165874 H 1.569845 -1.965807 3.489155 C 0.569787 -1.957052 3.053487 H 0.032172 -1.080096 3.431617 H 0.040186 -2.858943 3.378261 O 0.712734 -1.922716 1.637103 H -0.185843 -1.887827 1.223560 H -1.783889 -3.857468 0.208906 C -2.168566 -2.930614 -0.218716 O -1.755463 -1.859950 0.624608 H -2.070712 -1.007990 0.239393 H -3.260372 -2.997326 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1.684977 -2.640163 O -0.850545 0.857921 -1.690125 H 0.123003 0.984657 -1.769464 H -1.304031 2.748506 -2.474283 H -2.585796 1.525210 -2.528069 H -1.228645 1.425037 -3.665880 H -1.394519 0.854706 0.016857 O -1.731812 0.657937 0.917006 H -0.941831 0.407480 1.426473 H 3.337205 -1.749767 0.442963 C 3.725623 -0.757585 0.699872 H 4.163306 -0.800252 1.702939 O 2.718570 0.246669 0.616757 H 1.957431 -0.020373 1.182913 H 4.512408 -0.500182 -0.009635 O 1.853564 1.141576 -1.768037 H 2.210457 0.813393 -0.904966 H 2.253427 2.005978 -1.905029 H 0.939986 -0.238425 3.938300 C 0.626514 -1.098843 3.347037 H 1.341394 -1.913809 3.499238 H -0.359453 -1.423106 3.692854 O 0.581569 -0.694382 1.976974 H 0.290041 -1.463408 1.406987 H 1.372278 -2.415961 -0.884024 C 0.285081 -2.443274 -0.963124 O -0.247581 -2.594478 0.357670 H -1.225639 -2.443686 0.313161 H -0.057265 -1.516283 -1.431731 H 0.005958 -3.292807 -1.594310 O -2.793879 -1.749465 0.264477 H -2.549609 -0.849624 0.593689 C -3.399751 -1.600712 -1.018457 H -4.357027 -1.073395 -0.944809 H -3.587174 -2.598775 -1.416315 H -2.746454 -1.057520 -1.710493 33 m4w3bc C -1.525995 1.630445 -2.612056 O -0.829079 0.856239 -1.642371 H 0.139974 0.998624 -1.746074 H -1.329704 2.703148 -2.498608 H -2.593574 1.460911 -2.466760 H -1.262047 1.328774 -3.631662 H -1.358672 0.893622 0.067056 O -1.691690 0.717817 0.973189 H -0.899804 0.499568 1.491740 H 3.428330 -1.698958 0.437551 C 3.811893 -0.695472 0.653670 H 4.284311 -0.704052 1.641635 O 2.789809 0.294154 0.576877 H 2.056304 0.045229 1.181175 H 4.569753 -0.447376 -0.089724 O 1.866342 1.183587 -1.788811 H 2.242143 0.854127 -0.934906 H 2.246570 2.057401 -1.922095 H 0.730802 -0.873320 2.965155 O 0.670333 -0.607115 2.042052 H 0.357231 -1.408168 1.523627 H 1.416946 -2.407391 -0.748153 C 0.329439 -2.423134 -0.824833 O -0.202588 -2.542559 0.499566 H -1.180310 -2.387529 0.451802 H -0.003889 -1.501924 -1.311199 H 0.039343 -3.281794 -1.438462 O -2.750000 -1.708532 0.400355 H -2.506989 -0.798760 0.702237 C -3.364979 -1.599566 -0.882036 H -4.323143 -1.072651 -0.817860 H -3.552827 -2.609501 -1.248616 H -2.717825 -1.076411 -1.595032 30 m3w4bc C -1.031959 1.919018 -2.996567 O -0.511298 1.026391 -2.018994 H 0.456011 1.180680 -1.920810 H -0.893713 2.968604 -2.709876 H -2.101747 1.726882 -3.086248 H -0.567862 1.756630 -3.975741 H -1.360267 0.789600 -0.480298 O -1.797797 0.543776 0.364406 H -1.071785 0.413977 0.996486 H 3.345157 -1.695829 0.569214 C 3.737925 -0.721272 0.880067 H 4.092834 -0.797930 1.913272 O 2.767261 0.313200 0.741667 H 1.957516 0.061288 1.237308 H 4.584421 -0.468276 0.241374 O 2.161129 1.394264 -1.647263 H 2.418224 0.984858 -0.784393 H 2.542693 2.277464 -1.640395 H 0.332571 -0.833857 2.775536 O 0.444844 -0.587557 1.851687 H 0.257043 -1.407666 1.305476 H 1.484898 -2.040040 -0.996560 C 0.420298 -2.254492 -1.093896 O -0.080431 -2.576447 0.210541 H -1.064981 -2.575949 0.168390 H -0.076102 -1.375004 -1.513064 H 0.297998 -3.101571 -1.775820 O -2.704690 -1.986260 0.195818 H -2.520533 -1.011883 0.225214 H -3.408520 -2.123073 -0.444401 27 m2w5bc C -0.594513 0.895686 -2.973352 O -0.147444 0.744387 -1.626208 H 0.649802 1.310917 -1.467922 H -0.909774 1.924195 -3.176470 H -1.450062 0.234359 -3.113102 H 0.187493 0.615342 -3.685777 H -1.307645 0.905039 -0.156914 O -1.804671 0.730900 0.665670 H -1.108885 0.543547 1.317817 H 2.891258 -1.297923 -0.026008 C 3.561993 -0.622417 0.514428 H 4.025372 -1.165789 1.344124 O 2.871507 0.540469 0.984666 H 2.079606 0.242194 1.479842 H 4.347571 -0.284845 -0.161496 O 2.063644 2.109856 -1.020501 H 2.424046 1.595100 -0.251562 H 2.083071 3.037070 -0.765057 H 0.405833 -1.097428 2.679724 O 0.520969 -0.536636 1.905790 H 0.406885 -1.121103 1.101438 H 0.137195 -0.984863 -0.977272 O 0.168021 -1.781717 -0.411230 H -0.765881 -2.071706 -0.363829 O -2.525720 -1.858384 0.147215 H -2.468957 -0.899814 0.369795 H -3.387905 -2.009779 -0.249453 24 m1w6bc H -0.356026 0.519416 -2.685861 O -0.136940 0.467475 -1.750318 H 0.645812 1.062663 -1.605508 H -1.373768 0.753659 -0.319146 O -1.842778 0.655279 0.529760 H -1.126791 0.551946 1.179096 H 2.974685 -1.333763 0.115257 C 3.603366 -0.594744 0.622453 H 4.054778 -1.056299 1.506530 O 2.859268 0.575398 0.977555 H 2.061089 0.289320 1.470762 H 4.400784 -0.283390 -0.052154 O 2.003388 1.940057 -1.152979 H 2.380448 1.495738 -0.348557 H 1.951107 2.878486 -0.947439 H 0.345698 -0.923011 2.724761 O 0.492969 -0.445125 1.902013 H 0.395535 -1.109225 1.159242 H 0.135995 -1.228483 -0.933234 O 0.168923 -1.939993 -0.265982 H -0.762272 -2.228989 -0.175526 O -2.508945 -1.997960 0.364755 H -2.473618 -1.017300 0.454717 H -3.369177 -2.219273 -0.002411 21 w7bc H -0.531401 0.584229 -2.726395 O -0.266645 0.427322 -1.814705 H 0.577137 0.931334 -1.672456 H -1.328732 0.796374 -0.265480 O -1.727079 0.723364 0.621175 H -0.979673 0.471429 1.189495 H 3.581266 -0.176138 0.951999 O 2.868848 0.469765 0.986883 H 2.083683 -0.003184 1.347363 O 2.000231 1.730796 -1.238376 H 2.401433 1.277026 -0.456990 H 1.965590 2.664981 -1.009550 H 0.383912 -1.280176 2.498065 O 0.551219 -0.778362 1.693653 H 0.306938 -1.373342 0.923849 H -0.196061 -1.354279 -1.114809 O -0.219914 -2.087312 -0.472107 H -1.172297 -2.223137 -0.288852 O -2.800062 -1.789784 0.455256 H -2.614902 -0.828177 0.564416 H -3.705340 -1.870632 0.142320 27 m4w1s O -3.191385 -3.008412 -0.514525 H -3.504576 -2.254994 0.024671 C -3.356840 -4.220645 0.216414 H -4.414189 -4.430472 0.411881 H -2.819294 -4.201464 1.171657 H -2.953132 -5.028336 -0.394317 O -3.203994 -0.595529 0.833527 H -2.292529 -0.620371 0.483008 C -3.852853 0.582362 0.362417 H -3.877676 0.628702 -0.732878 H -3.368190 1.488719 0.742467 H -4.878198 0.561636 0.731918 O -0.922334 -1.465955 -0.506814 H -1.557340 -2.181372 -0.723207 H -0.537524 -1.131451 -1.343539 H 0.824022 -1.825999 0.109214 O 1.792238 -1.721739 0.028139 C 2.270413 -0.951254 1.126422 H 2.111120 -1.466541 2.080016 H 1.792466 0.034767 1.178328 H 3.342665 -0.811337 0.987018 O 0.925299 -0.651652 -2.376399 C 1.282309 0.693864 -2.673901 H 1.518542 -0.997545 -1.679503 H 2.295673 0.760485 -3.085188 H 1.218056 1.343739 -1.792185 H 0.582871 1.060603 -3.425448 24 m3w2s O -3.197263 -2.896748 -0.609626 H -3.510150 -2.192964 -0.006668 C -3.295006 -4.160087 0.043045 H -4.336535 -4.418543 0.263374 H -2.720606 -4.186189 0.976413 H -2.890565 -4.911122 -0.635714 O -3.224963 -0.603188 0.934408 C -3.910336 0.588022 0.557585 H -2.318867 -0.579080 0.570649 H -3.945876 0.715577 -0.530873 H -3.447724 1.476446 1.001869 H -4.931494 0.510533 0.931120 O -0.955060 -1.319674 -0.511842 H -1.583531 -2.023675 -0.779847 H -0.580777 -0.920162 -1.321421 H 0.785367 -1.746768 0.069107 O 1.757103 -1.660240 0.011298 C 2.225036 -0.947918 1.152160 H 2.033691 -1.500074 2.078842 H 1.765915 0.044927 1.236054 H 3.303021 -0.824991 1.043355 O 0.931627 -0.473595 -2.346354 H 1.525650 -0.825200 -1.651447 H 1.290823 0.376112 -2.617417 21 m2w3s O -3.221007 -2.998181 -0.582073 H -3.497373 -2.330050 0.079191 H -3.373754 -3.860644 -0.184334 O -3.202131 -0.738166 0.996741 C -3.902744 0.420629 0.550181 H -2.298038 -0.721420 0.627448 H -3.943760 0.479822 -0.543862 H -3.448351 1.339645 0.936818 H -4.921425 0.355041 0.932629 O -0.942830 -1.435018 -0.483136 H -1.552443 -2.152525 -0.748863 H -0.588274 -1.020940 -1.294688 H 0.828318 -1.790430 0.080720 O 1.791990 -1.647482 0.008809 C 2.238901 -0.926635 1.153204 H 2.097841 -1.503584 2.073751 H 1.724304 0.036067 1.262075 H 3.305630 -0.739141 1.027149 O 0.881900 -0.501786 -2.334403 H 1.501878 -0.820139 -1.646068 H 1.187697 0.368578 -2.605488 18 m1w4s O -3.277853 -2.912949 -0.607789 H -3.576263 -2.220210 0.014278 H -3.417376 -3.755630 -0.165037 O -3.217020 -0.622429 0.958070 H -3.651703 0.214174 0.766612 H -2.337463 -0.581280 0.531814 O -0.990875 -1.356140 -0.532835 H -1.603138 -2.078268 -0.779901 H -0.609872 -0.986305 -1.353281 H 0.749453 -1.739904 0.093577 O 1.720018 -1.637046 0.047887 C 2.157576 -0.882932 1.174160 H 1.965911 -1.413358 2.113324 H 1.675869 0.101389 1.224239 H 3.233954 -0.739632 1.075068 O 0.915987 -0.549723 -2.360264 H 1.504585 -0.864522 -1.643338 H 1.275829 0.285055 -2.673245 15 w5s O -3.132266 -2.975258 -0.501177 H -3.505948 -2.256763 0.046330 H -3.253257 -3.789787 -0.003768 O -3.296081 -0.565783 0.867025 H -2.398523 -0.501599 0.483178 H -3.771046 0.220736 0.581852 O -0.949024 -1.275925 -0.442156 H -1.504560 -2.052755 -0.655344 H -0.558873 -0.946896 -1.275988 H 0.782587 -1.531687 0.255984 O 1.755637 -1.460279 0.182961 H 2.058574 -1.032248 0.989156 O 0.955362 -0.523416 -2.301618 H 1.260395 0.315325 -2.659327 H 1.555595 -0.751743 -1.564948 33 m5w1s O -3.046241 -2.977540 -0.470741 H -3.341729 -2.244387 0.105223 C -3.028246 -4.191972 0.274033 H -4.031709 -4.470326 0.614473 H -2.365519 -4.131072 1.145371 H -2.660375 -4.976346 -0.387726 O -3.063261 -0.565451 0.881001 H -2.193658 -0.539623 0.435110 C -3.828408 0.567091 0.479106 H -3.967759 0.604810 -0.607918 H -3.364615 1.503945 0.807756 H -4.807734 0.485906 0.951040 O -0.880335 -1.292912 -0.668344 H -1.489803 -2.039057 -0.848899 H -0.597175 -0.902683 -1.533124 H 0.662621 -1.661458 0.079137 O 1.603265 -1.703636 0.367501 C 1.732017 -1.048704 1.626120 H 1.143935 -1.553350 2.400035 H 1.419038 0.000734 1.576563 H 2.783210 -1.084630 1.913717 O 0.242216 -0.243793 -2.878498 C 0.106755 1.138106 -3.193637 H 1.185319 -0.437084 -2.657534 H 0.690219 1.403968 -4.081536 H 0.420585 1.782122 -2.363617 H -0.946044 1.329627 -3.404963 H 2.427748 -1.128013 -1.040699 O 2.702182 -0.830369 -1.940517 C 3.536050 -1.825628 -2.527989 H 3.026755 -2.792870 -2.604944 H 4.459774 -1.959487 -1.955024 H 3.798763 -1.489036 -3.531424 30 m4w2s O -3.116966 -3.038946 -0.400877 H -3.335344 -2.323945 0.232272 H -3.247795 -3.870519 0.064516 O -2.989655 -0.649944 0.972781 C -3.737697 0.450614 0.461965 H -2.120846 -0.674236 0.524798 H -3.867675 0.388792 -0.625055 H -3.263729 1.407680 0.706978 H -4.721384 0.424775 0.931001 O -0.847559 -1.455951 -0.601136 H -1.459088 -2.198034 -0.776061 H -0.587627 -1.054124 -1.468442 H 0.722194 -1.764517 0.135728 O 1.663251 -1.743058 0.422069 C 1.749469 -1.064113 1.672018 H 1.198566 -1.597625 2.453767 H 1.365368 -0.039368 1.609174 H 2.801326 -1.024756 1.956533 O 0.210330 -0.352702 -2.810392 H 1.165066 -0.492644 -2.599325 C -0.003831 1.015345 -3.141629 H 0.549035 1.298258 -4.043674 H 0.290083 1.686565 -2.326047 H -1.068922 1.147700 -3.336013 H 2.447501 -1.114908 -0.987542 O 2.703196 -0.798329 -1.886419 C 3.594241 -1.739939 -2.478414 H 3.144300 -2.736107 -2.555931 H 4.526055 -1.818511 -1.908316 H 3.832974 -1.385803 -3.481807 27 m3w3s O -3.002099 -3.053835 -0.273165 H -3.291855 -2.317837 0.304873 H -3.111526 -3.863633 0.234251 O -3.056050 -0.598700 0.983850 C -3.811590 0.433761 0.354851 H -2.159139 -0.610423 0.594659 H -3.862452 0.300268 -0.732299 H -3.396190 1.424599 0.569980 H -4.823795 0.391346 0.757284 O -0.796941 -1.375641 -0.445417 H -1.369895 -2.149433 -0.614617 H -0.545046 -0.982494 -1.319184 H 0.779091 -1.647653 0.292825 O 1.737381 -1.678214 0.522888 H 1.823043 -1.274601 1.391772 O 0.225980 -0.315317 -2.694022 H 1.184420 -0.450857 -2.498060 C 0.005886 1.043486 -3.058171 H 0.545906 1.302934 -3.974918 H 0.310111 1.736077 -2.264578 H -1.061953 1.169434 -3.241436 H 2.519731 -1.043487 -0.916865 O 2.744578 -0.757246 -1.830716 C 3.569271 -1.749016 -2.438600 H 3.082759 -2.730529 -2.455412 H 4.529040 -1.840456 -1.919287 H 3.760712 -1.435872 -3.465403 24 m2w4s O -3.053262 -3.017209 -0.420017 H -3.399204 -2.292042 0.136821 H -3.105249 -3.817279 0.111709 O -3.170806 -0.575681 0.897679 H -3.686103 0.192391 0.633094 H -2.310573 -0.506033 0.435164 O -0.913653 -1.250418 -0.563705 H -1.461239 -2.043477 -0.730243 H -0.610129 -0.898340 -1.437911 H 0.617021 -1.502720 0.266897 O 1.559014 -1.530957 0.557796 H 1.599463 -1.060338 1.395720 O 0.258305 -0.334095 -2.807342 H 1.200163 -0.465681 -2.541363 C 0.091279 0.985838 -3.314864 H 0.705642 1.151036 -4.206382 H 0.344383 1.748678 -2.569038 H -0.956364 1.104472 -3.594353 H 2.438765 -1.009487 -0.868555 O 2.719079 -0.751459 -1.775755 C 3.589574 -1.752682 -2.298446 H 3.095637 -2.728300 -2.369084 H 4.489718 -1.857216 -1.683715 H 3.890158 -1.440279 -3.299026 21 m1w5s O -3.071697 -2.967091 -0.484461 H -3.411556 -2.272796 0.113892 H -3.107707 -3.792793 0.007955 O -3.177841 -0.593588 0.953264 H -3.705741 0.180892 0.736415 H -2.328673 -0.493113 0.476768 O -0.947470 -1.184992 -0.588574 H -1.496089 -1.971907 -0.780274 H -0.662763 -0.793546 -1.448423 H 0.593094 -1.466494 0.216138 O 1.535267 -1.504797 0.504568 H 1.575441 -1.068442 1.360852 O 0.241628 -0.181087 -2.809672 H 1.188288 -0.304638 -2.549199 H 0.164496 0.719313 -3.138761 H 2.416250 -0.920087 -0.898375 O 2.702835 -0.633294 -1.794874 C 3.535384 -1.644466 -2.360156 H 3.010124 -2.601546 -2.453271 H 4.439307 -1.795027 -1.760815 H 3.832195 -1.309980 -3.354658 18 w6s O -3.060799 -2.944252 -0.474809 H -3.378089 -2.236263 0.119992 H -3.113930 -3.764438 0.025210 O -3.097918 -0.555976 0.940080 H -2.250779 -0.481191 0.455328 H -3.608084 0.229378 0.719839 O -0.894987 -1.216309 -0.615391 H 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-3.082339 -2.199623 O 1.026636 -3.169137 -2.478782 C 1.153672 -4.239621 -3.408610 H 0.510322 -4.099745 -4.284954 H 2.192395 -4.273753 -3.739794 H 0.906443 -5.199209 -2.942670 O 1.488041 -0.584826 -2.847655 H 1.419253 -1.574980 -2.802563 C 2.322222 -0.140326 -1.779188 H 3.350569 -0.491088 -1.909494 H 2.324893 0.950516 -1.787865 H 1.954244 -0.486685 -0.806959 O -1.048789 0.125642 -2.759279 H -1.308103 0.597234 -3.556778 H -0.069122 -0.066230 -2.835370 39 m5w3c O 7.850611 6.634515 7.594378 H 8.546990 6.381161 6.923649 C 7.936575 5.793016 8.742334 H 7.161562 6.103421 9.443539 H 7.771481 4.743326 8.478879 H 8.911323 5.885197 9.232219 O 9.579626 6.166301 5.642112 H 8.986056 5.934560 4.893219 H 9.937499 7.049042 5.430705 O 10.101132 8.928091 5.330929 C 11.341764 9.614201 5.508997 H 11.992785 9.347700 4.676271 H 11.198317 10.699213 5.512692 H 11.826652 9.316276 6.443501 H 9.481631 9.141459 6.085631 O 8.256999 9.347172 7.186780 H 7.474402 9.585892 6.652447 H 8.067811 8.452284 7.536701 O 5.893086 6.913765 5.585706 H 5.870647 7.882692 5.461299 H 6.395794 6.774679 6.411058 O 7.574423 5.771741 3.815510 C 7.104495 4.521762 3.323841 H 7.900821 4.077691 2.725211 H 6.853294 3.830484 4.136731 H 6.221019 4.648077 2.688327 H 6.879332 6.184013 4.387455 O 8.255249 9.608242 3.421152 C 8.215346 8.770898 2.258332 H 7.345771 9.071803 1.673187 H 9.109750 8.917672 1.644300 H 8.118385 7.715025 2.525070 H 9.019709 9.356905 3.984396 O 6.289501 9.661276 5.208226 H 6.956483 9.670008 4.470600 C 5.331990 10.702325 5.015232 H 4.644061 10.682036 5.860483 H 5.815071 11.683632 4.976673 H 4.759654 10.550927 4.094382 36 m4w4c O 7.875131 6.675808 7.742734 H 8.547928 6.378016 7.070330 C 8.016557 5.929260 8.951021 H 7.263884 6.287306 9.653563 H 7.856895 4.860142 8.778826 H 9.007432 6.072833 9.393404 O 9.546950 6.095925 5.753428 H 8.948075 5.903347 5.004917 H 9.948907 6.961204 5.539573 O 10.122406 8.798502 5.304516 C 11.341369 9.539665 5.347288 H 11.978636 9.179128 4.539704 H 11.161447 10.609644 5.202597 H 11.862442 9.393471 6.298737 H 9.509218 9.096804 6.031450 O 8.281004 9.379593 7.137819 H 7.485678 9.574866 6.603707 H 8.099952 8.513956 7.554736 O 5.834661 6.791799 5.829262 H 5.766562 7.756288 5.683989 H 6.380621 6.694779 6.634560 O 7.466188 5.991649 3.883744 C 6.996437 4.952045 3.026102 H 7.777471 4.746044 2.294090 H 6.790306 4.035640 3.588125 H 6.087898 5.254287 2.495654 H 6.779017 6.211080 4.571598 O 8.047499 8.691994 3.427358 H 7.894149 7.728047 3.369923 H 8.895319 8.785468 3.905317 O 6.246916 9.491844 5.217659 H 6.874710 9.272937 4.475048 C 5.354654 10.533444 4.823134 H 4.689435 10.737603 5.662243 H 5.898704 11.450115 4.574328 H 4.751072 10.234457 3.960305 33 m3w5c O 7.831734 6.724271 7.726224 H 8.505245 6.425794 7.053890 C 7.972614 5.976591 8.934253 H 7.220157 6.334665 9.637023 H 7.811923 4.907812 8.761231 H 8.963458 6.119434 9.376815 O 9.508108 6.135633 5.747144 H 8.910211 5.943163 4.997607 H 9.910510 7.000590 5.532080 O 10.084020 8.835607 5.291233 C 11.304179 9.575579 5.330530 H 11.938687 9.214397 4.521052 H 11.124944 10.645662 5.186144 H 11.828011 9.428310 6.280255 H 9.474790 9.134974 6.020917 O 8.258310 9.423819 7.139108 H 7.462362 9.637070 6.616446 H 8.069425 8.555889 7.548436 O 5.791683 6.819419 5.817715 H 5.704288 7.780594 5.673921 H 6.340694 6.730630 6.622231 O 7.433036 6.034922 3.872699 C 6.965584 4.994024 3.014812 H 7.747308 4.789505 2.283111 H 6.761584 4.077203 3.576873 H 6.056846 5.294567 2.483857 H 6.744385 6.251130 4.559909 O 8.008681 8.736529 3.414502 H 7.852760 7.772731 3.360593 H 8.854442 8.829728 3.896338 O 6.212517 9.539484 5.199657 H 6.832316 9.333798 4.443051 H 5.624759 10.243905 4.910064 30 m2w6c O 7.826749 6.700702 7.782479 H 8.509950 6.385578 7.123632 H 7.940537 6.185729 8.587141 O 9.501388 6.107247 5.811545 H 8.902214 5.913252 5.063498 H 9.904752 6.971852 5.597109 O 10.087950 8.803629 5.356945 C 11.307730 9.544551 5.367193 H 11.929041 9.174170 4.551754 H 11.124824 10.612761 5.213880 H 11.846481 9.409406 6.310329 H 9.484395 9.118040 6.084642 O 8.263353 9.422533 7.196767 H 7.465877 9.625264 6.671826 H 8.075862 8.563877 7.621450 O 5.766095 6.783656 5.862462 H 5.687934 7.746392 5.722052 H 6.301651 6.688619 6.673009 O 7.430047 6.000627 3.935418 C 6.976207 4.976489 3.051017 H 7.767734 4.788250 2.325620 H 6.766192 4.048669 3.592386 H 6.073285 5.285840 2.515223 H 6.729612 6.211113 4.612024 O 8.006466 8.702649 3.488359 H 7.849859 7.738973 3.432412 H 8.852876 8.795503 3.969273 O 6.208582 9.503087 5.268413 H 6.831694 9.294943 4.514577 H 5.621513 10.206181 4.974084 27 m1w7c O 7.887027 6.730722 7.782566 H 8.568924 6.413905 7.123849 H 8.001064 6.217086 8.588059 O 9.557167 6.130675 5.807706 H 8.957176 5.954970 5.055416 H 9.985058 6.982120 5.597259 O 10.148628 8.849236 5.346441 H 10.962862 9.359489 5.393125 H 9.552029 9.165043 6.083037 O 8.327717 9.448541 7.186398 H 7.527589 9.653683 6.666303 H 8.139777 8.592124 7.615303 O 5.825971 6.821258 5.865193 H 5.746536 7.784374 5.728051 H 6.358897 6.723381 6.677081 O 7.485588 6.046019 3.932788 C 7.031636 5.008200 3.063513 H 7.822364 4.811351 2.339531 H 6.824876 4.087869 3.618578 H 6.127524 5.308867 2.524944 H 6.789774 6.256774 4.614345 O 8.046727 8.744122 3.469911 H 7.904595 7.777413 3.424121 H 8.903973 8.853349 3.923257 O 6.265602 9.539493 5.269938 H 6.882869 9.333790 4.510917 H 5.677031 10.244208 4.982537 24 w8c O 7.865675 6.685919 7.740449 H 8.552940 6.362473 7.090528 H 7.970356 6.177158 8.550328 O 9.553869 6.071163 5.786551 H 8.967560 5.870502 5.032252 H 9.966943 6.927257 5.564050 O 10.118351 8.785966 5.295409 H 10.935680 9.292186 5.333160 H 9.529199 9.109635 6.035331 O 8.314892 9.401430 7.143442 H 7.516007 9.605003 6.620717 H 8.125627 8.545291 7.572506 O 5.817994 6.761600 5.808837 H 5.737209 7.724509 5.670177 H 6.349151 6.666635 6.622328 O 7.478791 5.998981 3.883945 H 7.151636 5.298358 3.311391 H 6.767600 6.192812 4.559225 O 8.025384 8.721986 3.410036 H 7.878445 7.759591 3.338759 H 8.879203 8.814525 3.874025 O 6.248608 9.484506 5.229690 H 6.861234 9.291702 4.463675 H 5.652044 10.187223 4.953978 42 m4w4c-m1 O 8.096155 6.650094 7.462800 H 8.767290 6.519802 6.739414 C 8.368949 5.775518 8.558557 H 7.609888 5.951601 9.320639 H 8.322277 4.726494 8.250169 H 9.354595 5.975824 8.989805 O 9.723124 6.535243 5.347322 H 9.103256 6.384581 4.607001 H 10.013727 7.462823 5.248457 O 9.883277 9.322014 5.232523 C 10.892406 10.323146 5.039812 H 11.181820 10.294542 3.989988 H 10.501074 11.318085 5.269425 H 11.761443 10.124554 5.673251 H 9.370176 9.471069 6.071189 O 8.161662 9.446333 7.258040 H 7.329838 9.617002 6.776174 H 8.102531 8.513176 7.543516 O 5.959996 6.785305 5.664559 H 5.773890 7.744363 5.654953 H 6.558698 6.649728 6.426216 O 7.552165 6.450434 3.565965 C 7.191638 5.493189 2.569277 H 7.951776 5.525936 1.788694 H 7.157293 4.482000 2.985831 H 6.219436 5.728707 2.125626 H 6.878289 6.470072 4.300907 O 7.838256 9.196280 3.449472 H 7.714671 8.235069 3.296353 H 8.616469 9.250111 4.054645 O 6.019596 9.587319 5.410313 H 6.596248 9.564766 4.605631 C 4.982259 10.557752 5.253242 H 4.379073 10.545141 6.160705 H 5.395550 11.561944 5.118428 H 4.340354 10.318459 4.399851 O 10.121413 9.692388 1.733106 H 9.218931 9.735248 2.086383 C 10.532817 8.333420 1.770789 H 11.531032 8.281472 1.334890 H 10.585112 7.938950 2.793917 H 9.871005 7.681899 1.185240 List of Cartesian coordinates of all 95 clusters in .xyz format, optimized with M06-2X/aug-cc- pVTZ method. The cluster names are given in the 2nd line of the coordinate file. 6 m1 O -2.912350 -2.962923 -0.476895 H -3.260051 -2.241087 0.049244 C -2.989940 -4.160477 0.271749 H -4.020854 -4.415493 0.528756 H -2.396749 -4.108744 1.187884 H -2.586185 -4.952176 -0.354648 3 w1 O 0.327661 0.932940 -0.344552 H 0.458309 1.721341 0.186072 H 0.279518 1.242968 -1.251070 12 m2 C 0.434765 1.301957 -1.088404 O 0.881338 1.021982 0.230714 H 1.156385 1.832395 0.662223 H 0.160764 0.346422 -1.530346 H 1.224142 1.754425 -1.690623 H -0.439138 1.955963 -1.083767 H 0.682082 -0.910058 0.399085 O 0.191184 -1.705643 0.163428 C -1.157013 -1.494327 0.517274 H -1.725529 -2.357924 0.177730 H -1.569994 -0.599414 0.040372 H -1.286945 -1.398484 1.598784 9 m1w1 H 0.662133 1.654699 -0.823451 O 0.527997 1.318426 0.065852 H 1.316600 1.559410 0.557757 H 0.198684 -0.593945 0.090456 O 0.063207 -1.548879 0.090118 C -1.193653 -1.828346 0.664098 H -2.013560 -1.378053 0.097195 H -1.325867 -2.908573 0.654820 H -1.257752 -1.484338 1.700404 9 w1m1 C 0.505375 1.528092 -1.160832 H 1.314199 0.917762 -1.565108 H -0.432160 1.179852 -1.585262 H 0.656077 2.572570 -1.436683 O 0.395838 1.377502 0.250475 H 1.213823 1.662508 0.662689 H 0.080884 -0.506894 0.302884 O 0.045012 -1.422836 -0.006541 H -0.597068 -1.864007 0.551448 6 w2 O 0.548988 1.042594 -0.408947 H 0.317098 1.751035 0.196480 H 0.141777 1.273799 -1.247322 O -0.728479 -1.375563 0.557868 H -0.101259 -2.083548 0.711883 H -0.205066 -0.627977 0.240448 18 m3r C 0.036763 -0.138072 0.038350 O -0.176033 1.130146 0.627413 H -0.806324 1.641353 0.095804 H 0.784397 -0.655615 0.634988 H 0.406310 -0.050193 -0.985469 H -0.877771 -0.734577 0.035946 H 0.883924 2.691696 0.898241 O 0.914665 3.660317 0.950932 C 0.328935 4.038308 2.184630 H 0.289565 5.125277 2.210722 H 0.922718 3.690904 3.031937 H -0.686076 3.642955 2.281929 H -0.491011 3.680803 -0.303651 O -1.269190 3.278622 -0.725231 C -2.327638 4.213575 -0.781689 H -2.070131 5.069991 -1.408148 H -2.604338 4.572434 0.212783 H -3.187609 3.712225 -1.219871 15 m2w1r H -0.178400 0.219788 0.289085 O -0.309554 1.065881 0.720072 H -0.893758 1.585833 0.142335 H 0.867944 2.590157 0.902911 O 0.932143 3.557430 0.915681 C 0.373198 4.003956 2.139339 H 0.970234 3.678927 2.993102 H -0.649681 3.638977 2.266851 H 0.361478 5.091624 2.117431 H -0.485558 3.591233 -0.327732 O -1.282952 3.205332 -0.727890 C -2.318820 4.166430 -0.768184 H -2.563304 4.540352 0.229132 H -2.054178 5.010603 -1.408033 H -3.200879 3.683236 -1.182100 12 m1w2r H -0.117064 0.318261 0.126655 O -0.491792 1.050198 0.619665 H -0.935627 1.622320 -0.031317 H 0.492324 2.554327 1.205707 O 0.707583 3.501235 1.152949 H 0.734661 3.827642 2.053653 H -0.588020 3.684119 -0.243797 O -1.231117 3.275068 -0.843738 C -2.401835 4.066401 -0.903421 H -2.859710 4.186757 0.081086 H -2.193898 5.053097 -1.321886 H -3.108753 3.557696 -1.554715 9 w3r H -0.111311 0.340903 0.101580 O -0.508131 1.060260 0.595947 H -0.973924 1.614376 -0.053132 H 0.437135 2.588831 1.180803 O 0.629264 3.541045 1.135033 H 0.640032 3.862269 2.037963 H -0.674922 3.713973 -0.246994 O -1.280531 3.287531 -0.876126 H -2.078251 3.818504 -0.894243 24 m4r C -1.990963 1.901895 -1.190494 O -1.461018 1.222031 -0.068318 H -0.505982 1.428834 0.010623 H -3.023476 1.583355 -1.317602 H -1.436769 1.666504 -2.101656 H -1.977317 2.982889 -1.038837 H -1.433633 -0.506162 0.049461 O -1.225588 -1.454357 0.187082 C -1.914274 -1.919730 1.332153 H -1.593452 -2.941633 1.523124 H -2.993832 -1.919449 1.169863 H -1.689577 -1.311803 2.211152 H 1.266431 -1.795967 -2.100266 C 1.890401 -1.980122 -1.223049 O 1.448531 -1.235093 -0.104083 H 2.909382 -1.672627 -1.448468 H 1.890154 -3.050522 -1.008628 H 0.502732 -1.434079 0.060108 O 1.227091 1.452565 0.007953 C 1.996446 1.984271 1.069739 H 1.426292 0.497277 -0.087128 H 1.692024 3.018173 1.218263 H 3.061688 1.966889 0.831582 H 1.833745 1.434076 1.999003 21 m3w1r C -2.043388 1.975481 -1.204571 O -1.475524 1.208214 -0.160589 H -0.516108 1.400116 -0.098813 H -1.998931 3.042638 -0.978638 H -3.087559 1.685981 -1.302083 H -1.539715 1.795108 -2.156626 H -1.461454 -0.528693 -0.074347 O -1.250180 -1.471086 0.089955 C -1.752796 -1.831774 1.363626 H -1.381054 -1.164958 2.144817 H -1.418591 -2.844241 1.580076 H -2.844077 -1.814794 1.375325 H 1.747452 -1.834670 -0.926139 O 1.421720 -1.299176 -0.201004 H 0.460221 -1.490032 -0.115832 O 1.216871 1.408577 -0.062428 C 1.900860 1.852473 1.095084 H 1.671908 1.227104 1.960659 H 1.578143 2.870311 1.303375 H 2.980876 1.854995 0.937278 H 1.419958 0.463026 -0.204121 18 m2w2r H -1.830897 1.779991 -0.918309 O -1.453103 1.270032 -0.200064 H -0.486390 1.451037 -0.200176 H -1.460864 -0.493974 -0.124387 O -1.248439 -1.430271 0.057408 C -1.746026 -1.763911 1.340899 H -1.378848 -1.074581 2.104350 H -1.401980 -2.767652 1.580894 H -2.837291 -1.756251 1.353761 H 1.752558 -1.839954 -0.948176 O 1.428060 -1.290198 -0.233236 H 0.464532 -1.469241 -0.150885 O 1.237366 1.420760 -0.120349 C 1.829940 1.829384 1.099535 H 1.519505 1.190550 1.929219 H 1.506495 2.848118 1.302076 H 2.919102 1.815667 1.031669 H 1.437209 0.474653 -0.261309 15 m1w3r H -1.800671 1.780801 -0.799826 O -1.454312 1.262959 -0.071259 H -0.495221 1.457973 -0.021613 H -1.461697 -0.503061 -0.072746 O -1.263566 -1.452126 0.048571 C -1.874656 -1.896263 1.246397 H -1.575063 -1.284585 2.099919 H -1.556577 -2.921661 1.421898 H -2.962736 -1.878128 1.162869 H 1.758906 -1.771703 -0.873254 O 1.424730 -1.294787 -0.111815 H 0.459478 -1.476828 -0.067173 O 1.262639 1.416809 0.030316 H 1.740861 1.737203 0.796943 H 1.460654 0.459267 -0.039536 12 w4r H -1.802895 1.720114 -0.810664 O -1.445029 1.272955 -0.041843 H -0.485104 1.469402 -0.028531 H -1.475475 -0.482380 0.071620 O -1.278500 -1.439335 0.147165 H -1.719541 -1.745034 0.941604 H 1.732369 -1.776344 -0.840274 O 1.431930 -1.283407 -0.074871 H 0.475990 -1.476183 0.021343 O 1.273943 1.435630 -0.032975 H 1.775315 1.787558 0.704489 H 1.467208 0.475551 -0.066814 30 m5r C -0.980917 2.040201 -2.416242 O -0.982376 1.323570 -1.196150 H 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3.436565 -1.093388 H 0.549317 -0.485647 3.322585 C 0.244811 -1.443078 2.899718 H 0.240426 -2.191748 3.693816 H -0.766811 -1.346143 2.499208 O 1.165225 -1.797499 1.880837 H 0.685453 -2.317839 1.196918 H 0.735808 -2.402929 -1.752646 C -0.021938 -1.937246 -1.125964 O -0.327006 -2.826117 -0.060664 H -1.224688 -2.603750 0.257089 H 0.371221 -0.986586 -0.750625 H -0.902483 -1.726225 -1.732889 O -2.672287 -1.748122 0.740430 C -4.016525 -2.073728 0.445332 H -4.705889 -1.382387 0.933629 H -4.207325 -3.076891 0.820237 H -4.207489 -2.061596 -0.630259 H -2.470444 -0.842656 0.417414 33 m4w3r H -0.613199 1.573950 -3.152317 O -0.497386 1.005091 -2.390006 H 0.402393 1.178853 -2.028796 H -1.548896 0.777023 -1.000471 O -1.921187 0.684328 -0.102115 C -0.977183 1.208399 0.815069 H -1.413244 1.148550 1.810565 H -0.041340 0.639071 0.807467 H -0.753902 2.253256 0.590409 H 3.594964 -0.182790 0.994204 O 2.683939 0.097756 0.891634 H 2.124825 -0.631549 1.260490 O 1.832020 1.538323 -1.198417 H 2.188366 0.911838 -0.535063 C 1.870758 2.836317 -0.634142 H 1.711351 2.799243 0.444779 H 2.828397 3.321194 -0.833276 H 1.077414 3.433203 -1.084890 H 0.550166 -0.498338 3.324852 C 0.237674 -1.452961 2.901496 H 0.235325 -2.203869 3.693444 H -0.775849 -1.349643 2.508150 O 1.149977 -1.808716 1.875451 H 0.665460 -2.326544 1.193783 H 0.720508 -2.401666 -1.753842 C -0.041542 -1.938435 -1.130672 O -0.350017 -2.831279 -0.069194 H -1.245634 -2.610995 0.248275 H 0.348261 -0.988531 -0.750489 H -0.919130 -1.727798 -1.741474 O -2.688748 -1.716420 0.763256 H -3.607101 -1.925733 0.586594 H -2.518672 -0.816942 0.400011 30 m3w4r H -0.639390 1.598447 -3.132085 O -0.480587 1.025080 -2.380700 H 0.403721 1.258305 -2.024748 H -1.543584 0.807976 -0.990355 O -1.940626 0.718189 -0.102542 C -0.972268 1.124070 0.850343 H -1.442939 1.100116 1.831475 H -0.107546 0.453459 0.860735 H -0.625428 2.139142 0.648892 H 3.533074 -0.078447 1.009368 O 2.620532 0.212610 0.962911 H 2.076370 -0.534594 1.315717 O 1.881430 1.638361 -1.199937 H 2.151351 1.077594 -0.438548 H 1.991242 2.543117 -0.901412 H 0.513276 -0.561819 3.422318 C 0.231345 -1.504422 2.953201 H 0.272522 -2.295741 3.703663 H -0.792242 -1.420128 2.581543 O 1.138489 -1.768131 1.895454 H 0.664046 -2.275520 1.198674 H 0.680077 -2.434664 -1.800715 C -0.028215 -1.922483 -1.152736 O -0.342495 -2.781781 -0.065604 H -1.240604 -2.555561 0.241316 H 0.429794 -0.991220 -0.803919 H -0.917445 -1.669992 -1.729694 O -2.696973 -1.689707 0.739322 H -3.607784 -1.923657 0.554773 H -2.545194 -0.787979 0.372531 27 m2w5r H -0.589467 1.750507 -3.092447 O -0.507273 1.299500 -2.251257 H 0.395002 1.485011 -1.913117 H -1.659161 1.067624 -0.918304 O -2.018687 0.822905 -0.046399 C -0.940757 0.841315 0.875521 H -1.261730 0.314921 1.773336 H -0.060025 0.333980 0.473901 H -0.669314 1.864877 1.141802 H 3.647918 -0.428673 0.552943 O 2.824403 0.041429 0.694410 H 2.258605 -0.554753 1.234364 O 1.930170 1.777329 -1.174077 H 2.248647 1.118184 -0.520710 H 2.063247 2.633107 -0.762316 H 0.921517 -1.543820 2.927848 O 1.276611 -1.678851 2.048230 H 0.540234 -2.024021 1.487857 H 0.943484 -1.629512 -0.854455 C -0.076274 -2.000717 -0.971481 O -0.520559 -2.496283 0.282441 H -1.480241 -2.339088 0.359123 H -0.701513 -1.177593 -1.320653 H -0.075514 -2.793119 -1.721885 O -3.069280 -1.590771 0.420682 H -3.871085 -1.827795 -0.046901 H -2.840961 -0.669545 0.165798 24 m1w6r H -0.446766 1.301654 -3.117438 O -0.603467 1.427723 -2.180319 H 0.276512 1.407091 -1.747884 H -2.044293 0.825068 -1.398913 O -2.869847 0.539854 -0.955769 H -3.299426 1.343828 -0.658841 H 3.849476 -0.729052 0.384382 O 3.045234 -0.288027 0.663300 H 2.539715 -0.949457 1.186873 O 1.844518 1.451455 -1.023011 H 2.127935 2.304389 -0.688996 H 2.247431 0.784172 -0.426284 H 1.320377 -2.030283 2.872177 O 1.633547 -2.167789 1.976792 H 0.841868 -2.377743 1.427960 H 0.958820 -1.444768 -0.962800 C -0.074045 -1.360982 -0.628417 H -0.731140 -1.365178 -1.499699 H -0.193598 -0.408228 -0.105447 O -0.350347 -2.460649 0.225249 H -1.294566 -2.395694 0.459338 O -2.965696 -1.744548 0.539361 H -2.961315 -0.912745 0.022704 H -3.687835 -2.269141 0.189360 21 w7r H -0.672254 2.161345 -2.668947 O -0.698878 2.100507 -1.712648 H 0.231600 1.977564 -1.425566 H -1.995997 1.197747 -1.027960 O -2.772052 0.718666 -0.665650 H -3.259015 1.353836 -0.138854 H 3.523880 -0.929934 -0.169278 O 2.943687 -0.306162 0.269520 H 2.415271 -0.825923 0.912976 O 1.899260 1.824150 -1.021098 H 2.328449 2.568283 -0.595819 H 2.251885 1.022554 -0.578246 H 1.294906 -1.255006 2.889963 O 1.525296 -1.723370 2.086058 H 0.714817 -2.199356 1.806312 O -0.704193 -3.057351 1.313509 H -1.128189 -3.693190 1.891455 H -1.423306 -2.625946 0.803818 O -2.733708 -1.919397 -0.068266 H -2.990975 -2.335575 -0.892675 H -2.728775 -0.955161 -0.248214 39 m6w1bc C -0.220236 1.121938 -3.095088 O 0.591932 0.673447 -2.024626 H 1.208252 1.387497 -1.754040 H -0.772028 2.026733 -2.827475 H -0.936599 0.333646 -3.318946 H 0.374802 1.319232 -3.988319 H -0.412948 0.567033 -0.580054 O -1.041526 0.536833 0.170439 H -0.536023 0.201798 0.924901 H 2.563377 -0.735894 -1.044871 C 3.217679 -0.508049 -0.200201 H 3.520676 -1.437786 0.285618 O 2.585048 0.365432 0.722794 H 1.857237 -0.119384 1.153514 H 4.107880 -0.004909 -0.572474 O 2.102264 2.542737 -0.815029 H 2.316551 1.870946 -0.136644 C 1.179417 3.467544 -0.262183 H 0.247296 2.976612 0.031472 H 1.603019 3.976217 0.605444 H 0.960915 4.211839 -1.025330 H 1.304790 -0.614938 3.757970 C 0.764553 -1.423158 3.269672 H 1.353984 -2.337782 3.350062 H -0.188705 -1.568263 3.780174 O 0.567526 -1.059078 1.913655 H 0.152992 -1.808598 1.413629 H 1.213202 -3.137925 -0.635415 C 0.201689 -2.786394 -0.830661 O -0.533027 -2.894584 0.382464 H -1.437985 -2.567493 0.203875 H 0.247061 -1.751118 -1.180473 H -0.242316 -3.406945 -1.609594 O -2.714710 -1.508443 -0.365069 H -2.221151 -0.676141 -0.200895 C -4.079687 -1.342623 -0.040513 H -4.214017 -1.041151 1.000842 H -4.578000 -2.297723 -0.192346 H -4.551847 -0.598898 -0.685524 36 m5w2bc C -1.223678 2.462051 -2.310385 O -0.922298 1.151789 -1.869883 H 0.030923 0.985811 -1.998915 H -0.591667 3.206153 -1.820052 H -2.261048 2.668336 -2.055495 H -1.106415 2.553114 -3.392280 H -1.571367 0.697920 -0.268513 O -1.915559 0.387631 0.591085 H -1.149338 0.349030 1.180908 H 2.710453 -1.889668 0.895430 C 3.365331 -1.039184 0.688331 H 4.046188 -0.900487 1.530339 O 2.615940 0.139205 0.442476 H 1.859051 0.140014 1.058315 H 3.951719 -1.260994 -0.201914 O 1.780172 0.690959 -2.066479 H 2.123016 0.510872 -1.163404 H 2.384644 1.318818 -2.466051 H 0.774617 0.156392 3.917541 C 0.608980 -0.767609 3.368633 H 1.461351 -1.431110 3.529450 H -0.291763 -1.248080 3.753276 O 0.465442 -0.440086 1.995504 H 0.310301 -1.268398 1.472020 H 1.363965 -1.873946 -0.986890 C 0.297360 -2.067504 -0.900894 O 0.026793 -2.518274 0.421615 H -0.949788 -2.608441 0.481264 H -0.245098 -1.145325 -1.123487 H 0.018846 -2.827149 -1.633197 O -2.636791 -2.200068 0.328023 H -2.509849 -1.238243 0.480887 C -3.231553 -2.365915 -0.946241 H -4.288669 -2.093893 -0.925365 H -3.149342 -3.415198 -1.224113 H -2.726785 -1.760591 -1.704281 33 m4w3bc C -1.297736 2.348791 -2.420007 O -0.951061 1.094647 -1.864516 H 0.003810 0.941374 -1.997890 H -0.683423 3.153754 -2.009854 H -2.337926 2.547086 -2.170486 H -1.195921 2.342199 -3.507263 H -1.532118 0.765510 -0.206127 O -1.847407 0.505775 0.680765 H -1.060674 0.478714 1.242462 H 2.919987 -1.741362 0.959912 C 3.512953 -0.874016 0.660261 H 4.253601 -0.665408 1.434240 O 2.689742 0.256620 0.427371 H 1.976781 0.251646 1.090394 H 4.032788 -1.111081 -0.266757 O 1.754294 0.666772 -2.073469 H 2.118581 0.541098 -1.169584 H 2.338843 1.284204 -2.516660 H 0.605939 -0.455613 3.016200 O 0.577754 -0.300537 2.069985 H 0.394005 -1.174821 1.629532 H 1.408931 -1.866587 -0.793813 C 0.338486 -2.035868 -0.704402 O 0.056559 -2.439770 0.630743 H -0.922056 -2.506774 0.690152 H -0.185446 -1.110672 -0.956493 H 0.045702 -2.811733 -1.413667 O -2.600667 -2.081031 0.499941 H -2.465143 -1.118796 0.639451 C -3.156145 -2.256516 -0.791207 H -4.217722 -2.001643 -0.800018 H -3.049287 -3.304306 -1.066797 H -2.639618 -1.642224 -1.533968 30 m3w4bc C -0.892980 2.287893 -2.688114 O -0.575634 0.987318 -2.230252 H 0.395307 0.904463 -2.183768 H -0.403647 3.056253 -2.084957 H -1.970088 2.416914 -2.604105 H -0.606634 2.420634 -3.733627 H -1.461259 0.509010 -0.765996 O -1.923780 0.239764 0.051675 H -1.267139 0.326941 0.756110 H 2.766337 -1.658762 0.984190 C 3.420876 -0.789079 0.891333 H 4.008581 -0.685017 1.805001 O 2.676946 0.390847 0.630074 H 1.861401 0.357002 1.160678 H 4.099012 -0.950828 0.055030 O 2.162414 0.889312 -1.963806 H 2.387226 0.767092 -1.014805 H 2.736117 1.581645 -2.296159 H 0.181200 -0.442002 2.779676 O 0.311757 -0.253969 1.847991 H 0.271863 -1.122655 1.365056 H 1.460893 -1.433734 -0.959332 C 0.554773 -2.036073 -0.992172 O 0.220022 -2.415614 0.338766 H -0.724452 -2.665526 0.341161 H -0.241230 -1.442371 -1.444774 H 0.741564 -2.917055 -1.607726 O -2.468887 -2.385562 0.278390 H -2.422930 -1.413147 0.131892 H -3.188494 -2.724167 -0.255300 27 m2w5bc C -0.481971 0.861181 -2.962141 O -0.096720 0.791577 -1.598983 H 0.682040 1.371756 -1.444402 H -0.848679 1.856427 -3.218520 H -1.284007 0.142397 -3.117524 H 0.350813 0.606970 -3.619426 H -1.286252 0.882566 -0.105979 O -1.784724 0.689478 0.704259 H -1.105638 0.459470 1.354041 H 2.736354 -1.282092 -0.015504 C 3.451892 -0.590638 0.433481 H 4.015385 -1.109941 1.210421 O 2.799895 0.556378 0.962140 H 2.032206 0.254093 1.478584 H 4.145159 -0.251419 -0.333462 O 2.123027 2.171633 -1.043713 H 2.419038 1.659820 -0.253755 H 2.162962 3.099473 -0.806103 H 0.445282 -1.190203 2.721600 O 0.512382 -0.602080 1.966775 H 0.381749 -1.152563 1.150187 H 0.134438 -0.932241 -0.921184 O 0.150197 -1.749896 -0.393202 H -0.775153 -2.048172 -0.378185 O -2.565137 -1.861061 0.106881 H -2.485328 -0.915569 0.348583 H -3.476401 -2.020687 -0.140511 24 m1w6bc H -0.236898 0.515216 -2.719383 O -0.056154 0.494057 -1.777777 H 0.711572 1.094632 -1.620378 H -1.327200 0.720237 -0.337025 O -1.808800 0.616557 0.498009 H -1.115704 0.497772 1.162993 H 2.813002 -1.321129 0.164098 C 3.500564 -0.586728 0.588190 H 4.032615 -1.035993 1.428259 O 2.814053 0.589437 0.994673 H 2.027200 0.318186 1.500018 H 4.224813 -0.300149 -0.171456 O 2.072343 1.973004 -1.153940 H 2.386563 1.538560 -0.324653 H 2.026486 2.913447 -0.973475 H 0.329558 -0.978935 2.760312 O 0.475052 -0.476994 1.955734 H 0.381279 -1.109687 1.195397 H 0.159152 -1.187202 -0.911865 O 0.185403 -1.906322 -0.259239 H -0.736574 -2.208022 -0.183654 O -2.496022 -2.029815 0.390651 H -2.453593 -1.052872 0.438878 H -3.385179 -2.265374 0.123420 21 w7bc H -0.382162 0.515455 -2.854538 O -0.210490 0.385354 -1.920159 H 0.587885 0.920538 -1.697575 H -1.305443 0.763509 -0.367137 O -1.658877 0.735947 0.534902 H -0.905898 0.462993 1.078901 H 3.607595 -0.188269 0.907225 O 2.896565 0.446857 1.009291 H 2.123597 -0.050823 1.343550 O 1.920006 1.792719 -1.123572 H 2.348592 1.328864 -0.371347 H 1.770027 2.693215 -0.829247 H 0.351292 -1.286963 2.467967 O 0.559925 -0.801661 1.667006 H 0.291388 -1.377843 0.900362 H -0.216101 -1.363311 -1.139582 O -0.255204 -2.085346 -0.492126 H -1.200973 -2.201179 -0.296614 O -2.804737 -1.751678 0.540402 H -2.593080 -0.796977 0.578287 H -3.745755 -1.829304 0.378756 27 m4w1s O -3.116370 -2.934451 -0.305138 H -3.403486 -2.247048 0.318552 C -3.517071 -4.212939 0.146738 H -4.604659 -4.294646 0.197508 H -3.097663 -4.445010 1.128096 H -3.149494 -4.944040 -0.569575 O -3.227634 -0.506594 1.028450 H -2.307729 -0.530715 0.720382 C -3.950736 0.358534 0.170169 H -3.885967 0.033426 -0.871626 H -3.591390 1.386685 0.244899 H -4.993079 0.332817 0.479719 O -0.896530 -1.285945 -0.328532 H -1.475955 -2.038138 -0.538208 H -0.539940 -0.938141 -1.164702 H 0.907594 -1.544659 0.240086 O 1.863159 -1.447632 0.102304 C 2.496367 -1.093692 1.315291 H 2.382521 -1.876589 2.067847 H 2.106015 -0.156236 1.718148 H 3.556655 -0.967792 1.107952 O 0.867710 -0.437322 -2.277479 C 1.255654 0.774924 -2.892145 H 1.512196 -0.686691 -1.596001 H 2.209598 0.669816 -3.412776 H 1.334085 1.589673 -2.168437 H 0.491770 1.032214 -3.622330 24 m3w2s O -3.137262 -2.854635 -0.344273 H -3.402233 -2.200466 0.323369 C -3.510639 -4.157017 0.060740 H -4.594026 -4.247466 0.161152 H -3.041907 -4.436460 1.006778 H -3.176834 -4.848177 -0.709672 O -3.203167 -0.491689 1.103199 C -3.962801 0.405788 0.312072 H -2.295640 -0.496085 0.760155 H -3.936765 0.127010 -0.744679 H -3.605541 1.431855 0.418312 H -4.992211 0.359871 0.660121 O -0.922893 -1.204781 -0.377659 H -1.513297 -1.945768 -0.597674 H -0.597311 -0.822896 -1.209980 H 0.894358 -1.496303 0.122590 O 1.847268 -1.394623 -0.029805 C 2.496570 -1.048963 1.177193 H 2.397715 -1.839732 1.923534 H 2.107214 -0.117610 1.594983 H 3.553066 -0.915648 0.955593 O 0.814225 -0.294849 -2.346773 H 1.469600 -0.550369 -1.675170 H 1.081990 0.560412 -2.686036 21 m2w3s O -3.210442 -2.928202 -0.378961 H -3.451686 -2.279083 0.305668 H -3.392515 -3.797704 -0.019203 O -3.249757 -0.590633 1.092815 C -4.022624 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-2.765130 24 mw.w2.mw C -3.681070 -1.985871 0.878331 H -4.164163 -1.641939 -0.039634 O -2.273644 -1.846417 0.810020 H -2.064877 -0.907054 0.666083 H -3.901730 -3.042430 1.012876 H -4.094580 -1.432653 1.723708 H -1.635440 -2.414886 -0.779761 O -1.347392 -2.507097 -1.708622 H -1.401332 -1.615614 -2.080819 O -1.776888 0.735253 -0.041786 H -1.429005 0.658396 -0.948866 H -1.247768 1.402600 0.398168 H 0.233285 -3.022964 -2.074692 O 1.128039 -3.164418 -2.459217 C 1.062283 -4.220695 -3.398657 H 0.279058 -4.049395 -4.140212 H 2.021582 -4.277407 -3.909058 H 0.874696 -5.174335 -2.902255 O 1.570578 -0.641423 -3.127434 H 1.508205 -1.608148 -2.919867 H 2.345821 -0.312330 -2.669435 O -0.890699 0.216209 -2.615614 H -1.247277 0.631586 -3.403060 H 0.051367 -0.014137 -2.812538 21 w2.mw.w2 H -3.385468 -1.974357 0.872640 O -2.451712 -1.857362 0.689377 H -2.325593 -0.906575 0.510621 H -1.777146 -2.463644 -0.915379 O -1.411895 -2.524619 -1.816120 H -1.417364 -1.616936 -2.153418 O -1.935606 0.717486 -0.171697 H -1.499509 0.612847 -1.039444 H -1.390276 1.321387 0.335290 H 0.157513 -3.102863 -2.122007 O 1.088595 -3.244746 -2.415798 H 1.073148 -3.984177 -3.025494 O 1.600481 -0.713553 -3.107815 H 1.521455 -1.676654 -2.910781 H 2.383568 -0.406047 -2.648050 O -0.866668 0.188305 -2.644928 C -1.350778 0.823357 -3.817820 H -1.273614 0.161112 -4.681116 H -0.800002 1.742297 -4.024167 H -2.397451 1.070033 -3.654384 H 0.076154 -0.064521 -2.776782 18 w2.w2.w2 H -3.374516 -1.936221 0.851824 O -2.441051 -1.850470 0.650728 H -2.278663 -0.899621 0.505541 H -1.811661 -2.443299 -0.970024 O -1.454659 -2.515491 -1.873547 H -1.469109 -1.614288 -2.224893 O -1.837693 0.733103 -0.122136 H -1.469267 0.650005 -1.020497 H -1.225490 1.281229 0.371725 H 0.122709 -3.084919 -2.146188 O 1.063280 -3.224574 -2.409914 H 1.068549 -3.956641 -3.028583 O 1.596989 -0.686500 -3.046751 H 1.509607 -1.652454 -2.866391 H 2.342779 -0.380182 -2.527969 O -0.878986 0.217328 -2.675000 H -1.173300 0.670602 -3.467257 H 0.066264 -0.033386 -2.820496 21 mw.w2.w2 C -3.665633 -1.970180 0.902496 H -4.159360 -1.623013 -0.008587 O -2.258151 -1.843809 0.812631 H -2.043194 -0.906078 0.667640 H -3.893886 -3.024509 1.041806 H -4.061204 -1.412104 1.753249 H -1.662239 -2.417499 -0.793008 O -1.404191 -2.514137 -1.730145 H -1.444738 -1.620374 -2.098153 O -1.755849 0.737236 -0.039852 H -1.422052 0.656974 -0.951814 H -1.212719 1.398176 0.392649 H 0.142508 -3.088738 -2.135479 O 1.059365 -3.228529 -2.472696 H 1.017276 -3.962439 -3.087729 O 1.542465 -0.689094 -3.145899 H 1.469235 -1.655199 -2.960559 H 2.316863 -0.380504 -2.672288 O -0.907927 0.207934 -2.625390 H -1.259972 0.631130 -3.410713 H 0.028112 -0.039645 -2.826371 27 m2.w2.mw C -2.963112 -1.849886 1.209211 H -3.852091 -1.595414 0.627999 O -1.774087 -1.548028 0.502531 H -1.771663 -0.601670 0.270998 H -2.968635 -2.919837 1.404719 H -3.001168 -1.322077 2.164147 H -1.565258 -2.258822 -1.141532 O -1.415491 -2.459235 -2.085527 H -1.499369 -1.608839 -2.538160 O -1.793314 0.998280 -0.531074 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1.198205 H 0.121544 -3.122853 -2.500724 O 1.047261 -3.280112 -2.789229 C 1.088033 -4.304845 -3.760682 H 0.457854 -4.070596 -4.621764 H 2.117061 -4.404735 -4.099602 H 0.767065 -5.259711 -3.339886 O 1.552758 -0.673723 -2.499917 H 1.500335 -1.613304 -2.776239 C 1.607340 -0.660326 -1.079000 H 2.320052 -1.398633 -0.712719 H 1.933953 0.329953 -0.767540 H 0.627127 -0.872423 -0.639708 O -0.846809 0.277562 -2.926779 H -0.955858 0.773957 -3.739712 H 0.104420 -0.015153 -2.876371 39 m5w3c O 7.794133 6.477662 7.281068 H 8.509262 6.328777 6.610850 C 7.882394 5.519037 8.319655 H 7.077674 5.713079 9.025070 H 7.770169 4.505169 7.931176 H 8.835829 5.592567 8.845379 O 9.573924 6.271041 5.336725 H 9.007323 6.036796 4.574684 H 9.901845 7.170719 5.178498 O 10.148338 9.063522 5.267282 C 11.390371 9.617260 5.672512 H 12.086982 9.519150 4.843309 H 11.287303 10.673783 5.924100 H 11.793675 9.084304 6.534846 H 9.481062 9.159156 5.994694 O 8.211600 9.225780 7.060747 H 7.432725 9.563191 6.588289 H 7.996931 8.314501 7.325890 O 6.044528 7.138711 5.151862 H 5.974661 8.106957 5.149534 H 6.462057 6.899502 5.994270 O 7.595871 5.590780 3.552497 C 7.204603 4.296298 3.973622 H 7.895952 3.579404 3.536158 H 7.245575 4.201916 5.063260 H 6.192865 4.059912 3.639996 H 6.984737 6.230359 3.971779 O 8.256548 9.830356 3.449004 C 8.081184 8.697691 2.605043 H 7.017200 8.469833 2.541093 H 8.460077 8.905881 1.604145 H 8.591659 7.822328 3.005889 H 9.058154 9.693023 3.984837 O 6.254567 9.952279 5.168292 H 6.971384 10.003240 4.489955 C 5.317356 10.997888 4.976321 H 4.545574 10.898084 5.735873 H 5.790405 11.975392 5.081881 H 4.850600 10.933151 3.992070 36 m4w4c O 7.895769 6.626683 7.795615 H 8.540069 6.374456 7.088578 C 8.103913 5.841006 8.956077 H 7.376333 6.148735 9.703531 H 7.962345 4.779960 8.744430 H 9.106563 5.991566 9.359435 O 9.499337 6.149798 5.733864 H 8.911693 5.946020 4.986969 H 9.916101 7.002130 5.523237 O 10.179903 8.846176 5.320822 C 11.355534 9.628742 5.433845 H 12.041404 9.317535 4.649342 H 11.136232 10.690168 5.307648 H 11.837421 9.478675 6.401256 H 9.528916 9.099065 6.021359 O 8.259420 9.324946 7.091607 H 7.466281 9.534238 6.570306 H 8.080946 8.471947 7.521810 O 5.896742 6.827720 5.828779 H 5.810603 7.785156 5.685858 H 6.426808 6.723034 6.636688 O 7.425122 5.937760 3.848128 C 6.884833 4.900908 3.047934 H 7.621889 4.643805 2.290718 H 6.670731 4.013110 3.645111 H 5.968599 5.223339 2.550728 H 6.782514 6.199010 4.553344 O 8.052089 8.655041 3.493241 H 7.899415 7.698312 3.416516 H 8.901782 8.755668 3.954207 O 6.207402 9.546504 5.182338 H 6.857114 9.284865 4.483760 C 5.367004 10.584847 4.710294 H 4.671563 10.840527 5.506349 H 5.945449 11.472950 4.450816 H 4.797691 10.264588 3.836248 33 m3w5c O 7.832323 6.697902 7.770329 H 8.483261 6.434340 7.073428 C 8.022622 5.923864 8.941785 H 7.287618 6.243249 9.676965 H 7.878349 4.861318 8.739838 H 9.021081 6.074065 9.355485 O 9.455861 6.190009 5.732691 H 8.874958 5.983149 4.981360 H 9.881481 7.037006 5.518344 O 10.159152 8.877565 5.302247 C 11.338765 9.655323 5.407551 H 12.024392 9.330354 4.628449 H 11.125298 10.716154 5.267272 H 11.817926 9.515036 6.377756 H 9.508412 9.142592 5.998270 O 8.237552 9.387951 7.063623 H 7.449811 9.614103 6.543608 H 8.041648 8.536914 7.490463 O 5.848361 6.870388 5.787641 H 5.751387 7.824296 5.636887 H 6.374719 6.779479 6.599802 O 7.399929 5.971917 3.828221 C 6.867781 4.933801 3.024093 H 7.613857 4.673345 2.276932 H 6.644641 4.048095 3.621034 H 5.958482 5.256610 2.514610 H 6.748909 6.236553 4.524179 O 8.036201 8.685511 3.470639 H 7.879623 7.729096 3.397384 H 8.883406 8.784943 3.936570 O 6.188496 9.595729 5.132315 H 6.836581 9.338918 4.425981 H 5.636688 10.297853 4.783967 30 m2w6c O 7.858530 6.647909 7.815424 H 8.514387 6.378265 7.120813 H 8.012473 6.106521 8.591354 O 9.461666 6.165442 5.767679 H 8.876636 5.960782 5.018878 H 9.882321 7.015858 5.556718 O 10.159545 8.854715 5.348355 C 11.342888 9.627726 5.447721 H 12.019934 9.305607 4.659996 H 11.131671 10.690148 5.316543 H 11.830561 9.479207 6.412415 H 9.517060 9.116328 6.053095 O 8.257868 9.357879 7.133912 H 7.461724 9.573959 6.622241 H 8.073072 8.510548 7.570047 O 5.846663 6.816831 5.843274 H 5.753289 7.773552 5.708040 H 6.366929 6.711613 6.656081 O 7.399942 5.947460 3.871327 C 6.874913 4.909981 3.061579 H 7.621124 4.661639 2.310459 H 6.661813 4.018234 3.653126 H 5.961174 5.227999 2.557091 H 6.749079 6.200511 4.571506 O 8.020797 8.667187 3.535488 H 7.868656 7.710741 3.453791 H 8.872319 8.766798 3.993429 O 6.186965 9.549885 5.225789 H 6.828947 9.303651 4.509986 H 5.627904 10.252607 4.890363 27 m1w7c O 7.903125 6.682472 7.828276 H 8.566991 6.414851 7.140786 H 8.053081 6.144338 8.607248 O 9.527822 6.203971 5.795900 H 8.949323 6.008794 5.039354 H 9.958596 7.049908 5.593466 O 10.204643 8.912115 5.380568 H 10.993468 9.448455 5.475045 H 9.566777 9.180960 6.091292 O 8.293676 9.393175 7.148381 H 7.499607 9.605972 6.632004 H 8.111645 8.543675 7.581537 O 5.906730 6.847453 5.840554 H 5.806162 7.803935 5.708863 H 6.420383 6.742609 6.657599 O 7.485221 6.002405 3.879299 C 6.975303 4.966365 3.057883 H 7.730109 4.728715 2.311937 H 6.763665 4.069193 3.641655 H 6.063769 5.281013 2.547373 H 6.825897 6.246158 4.575018 O 8.072394 8.727916 3.541076 H 7.934977 7.768581 3.465248 H 8.924792 8.842629 3.990962 O 6.229167 9.584848 5.234970 H 6.874306 9.349450 4.518565 H 5.667354 10.288107 4.905309 24 w8c O 7.884890 6.638812 7.793610 H 8.545497 6.360319 7.107538 H 8.030343 6.104453 8.576034 O 9.503513 6.131991 5.762655 H 8.927033 5.921641 5.010351 H 9.930306 6.976343 5.545138 O 10.176912 8.833705 5.309642 H 10.970480 9.365080 5.392021 H 9.548232 9.112376 6.024902 O 8.288282 9.341943 7.092683 H 7.490927 9.558788 6.583130 H 8.103226 8.496811 7.533052 O 5.885391 6.804696 5.810147 H 5.788889 7.761132 5.674664 H 6.402899 6.700366 6.624876 O 7.439844 5.944282 3.848851 H 7.069518 5.243151 3.310191 H 6.771374 6.180902 4.542868 O 8.033025 8.677509 3.482766 H 7.887100 7.721716 3.395702 H 8.888409 8.778235 3.930645 O 6.209325 9.539216 5.195943 H 6.845807 9.301871 4.472665 H 5.643177 10.241071 4.870715 42 m4w4c-m1 O 8.133101 6.599488 7.499072 H 8.761242 6.504231 6.742103 C 8.477344 5.704240 8.542880 H 7.763390 5.843426 9.351214 H 8.428096 4.667969 8.205124 H 9.480308 5.907593 8.920983 O 9.662648 6.560324 5.322214 H 9.066873 6.393813 4.572906 H 9.969206 7.476236 5.218459 O 9.940334 9.348382 5.208496 C 10.920352 10.367453 5.056971 H 11.298953 10.309420 4.038924 H 10.481035 11.353882 5.209449 H 11.738613 10.226195 5.763812 H 9.396978 9.475775 6.022899 O 8.158925 9.396935 7.176194 H 7.323129 9.573445 6.714595 H 8.105517 8.476554 7.484059 O 6.036736 6.822749 5.649428 H 5.826929 7.771086 5.648938 H 6.614437 6.674499 6.417348 O 7.519446 6.387912 3.494781 C 7.058376 5.416540 2.570771 H 7.765335 5.378520 1.745198 H 7.004490 4.429583 3.032387 H 6.074728 5.680415 2.179589 H 6.897389 6.462327 4.260944 O 7.832206 9.154691 3.478796 H 7.730563 8.201747 3.300200 H 8.621910 9.228409 4.055715 O 5.974650 9.630857 5.375559 H 6.573120 9.557786 4.598759 C 4.977878 10.613032 5.144514 H 4.348822 10.661778 6.029963 H 5.423661 11.594217 4.975538 H 4.357368 10.350480 4.286528 O 10.110793 9.730890 1.779762 H 9.209056 9.801995 2.114278 C 10.521139 8.391735 1.952082 H 11.499180 8.284520 1.487321 H 10.611594 8.122918 3.010234 H 9.833604 7.687808 1.474085 S2