784 ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 1. 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58.770767 45.880909 40.688453 C 56.815401 45.465723 39.864835 H 56.725078 46.428362 39.379696 C 55.760849 44.537830 39.785022 H 54.870888 44.791156 39.226513 C 54.486442 41.777834 42.792670 O 54.823785 40.606786 42.947356 N 54.759013 42.736054 43.687957 H 54.427743 43.670813 43.488119 C 55.298479 42.497737 45.026851 H 56.052431 41.711835 44.962104 C 55.958647 43.804170 45.534123 H 56.402520 44.318600 44.680104 H 55.187635 44.459946 45.933254 C 57.067093 43.686090 46.601014 H 57.375028 44.703181 46.849926 C 56.580360 43.032161 47.894718 H 55.676836 43.531207 48.245875 H 56.375101 41.976191 47.724251 H 57.349801 43.120167 48.662906 C 58.306028 42.954598 46.065438 H 59.102245 43.001128 46.809360 H 58.076403 41.908379 45.863892 H 58.653351 43.432364 45.149155 C 54.176809 41.959098 45.929290 O 54.275890 40.829206 46.397529 N 53.096098 42.725747 46.114344 H 53.094011 43.625892 45.634471 C 51.941468 42.371640 46.969405 H 52.311901 42.334207 47.991709 C 50.831164 43.451170 46.915846 H 50.556855 43.609554 45.870696 C 49.566039 43.044741 47.693430 H 48.848826 43.865988 47.694812 H 49.090126 42.184088 47.224037 H 49.822081 42.793743 48.722580 C 51.350340 44.784032 47.483034 H 51.665856 44.653930 48.517583 H 52.196363 45.148009 46.903081 H 50.559122 45.532325 47.443906 C 51.378930 40.979217 46.639528 O 51.261238 40.131154 47.526022 N 51.068663 40.725606 45.360699 H 51.196064 41.475733 44.686864 C 50.492336 39.469959 44.871108 H 49.495876 39.365778 45.306026 C 50.334864 39.567614 43.347812 H 49.862054 38.658206 42.972430 H 49.705003 40.422483 43.094882 H 51.311643 39.685754 42.877305 C 51.269656 38.203882 45.283470 O 50.654325 37.156403 45.460210 N 52.597079 38.279533 45.453033 H 53.027803 39.192664 45.369946 C 53.436754 37.147127 45.858989 H 53.336369 36.364578 45.105019 C 54.903848 37.597688 45.890160 H 55.053465 38.348150 46.667452 H 55.544185 36.740501 46.103467 H 55.186276 38.022608 44.925944 C 52.997764 36.518612 47.195605 O 52.954395 35.295110 47.304464 N 52.678452 37.347269 48.194854 H 52.707818 38.335269 47.977326 C 52.183446 36.930675 49.514105 H 52.888120 36.222575 49.956151 C 52.112283 38.175268 50.419515 H 53.118526 38.575813 50.553716 H 51.513837 38.943375 49.926928 C 51.505764 37.928690 51.786603 N 52.198882 37.748175 52.982511 H 53.202696 37.714142 53.082220 C 51.289010 37.642829 54.003312 H 51.547671 37.514754 55.055363 N 50.018881 37.764016 53.505281 C 50.158903 37.949406 52.111062 H 49.364088 38.111793 51.382044 C 50.835315 36.186191 49.416482 O 50.710893 35.069266 49.918956 N 49.834544 36.784347 48.759623 H 50.002268 37.700829 48.372517 C 48.519271 36.171320 48.522146 H 48.060387 35.956130 49.487722 C 47.596960 37.138625 47.756501 H 48.036934 37.360909 46.783084 H 46.641046 36.649538 47.582182 C 47.334809 38.466159 48.486899 H 48.261573 39.048875 48.489834 H 46.598570 39.024762 47.904468 C 46.816667 38.306009 49.922897 O 47.268765 39.068117 50.818219 O 46.031780 37.375681 50.226162 C 48.647238 34.828628 47.784098 O 48.110205 33.813776 48.229636 N 49.414428 34.787112 46.689080 H 49.827558 35.649485 46.351769 C 49.724853 33.544911 45.978688 H 48.782582 33.099560 45.660179 C 50.553252 33.835161 44.715547 H 51.360283 34.524290 44.965918 H 51.011892 32.892811 44.413717 C 49.807290 34.370297 43.494773 C 48.553567 35.015482 43.588760 H 48.058269 35.160393 44.536554 C 47.896241 35.470084 42.431669 H 46.926261 35.939186 42.521559 C 48.484215 35.292360 41.168977 H 47.965340 35.623225 40.281198 C 49.734705 34.661214 41.066310 H 50.182866 34.506481 40.095496 C 50.386240 34.194225 42.221988 H 51.335374 33.687291 42.126605 C 50.399592 32.506202 46.896446 O 50.142422 31.317132 46.742825 N 51.216045 32.929517 47.870271 H 51.374348 33.928482 47.934006 C 51.770020 32.090759 48.943371 H 52.422770 31.287125 48.601477 H 52.369004 32.626879 49.679726 C 50.657419 31.408352 49.744842 O 50.675679 30.189509 49.919877 N 49.666995 32.168003 50.215657 H 49.712405 33.161919 50.001603 C 48.467516 31.595663 50.844163 H 48.788615 31.019274 51.709833 C 47.518319 32.691353 51.341981 H 47.300084 33.401524 50.545266 H 46.571180 32.231956 51.630667 C 48.054265 33.427073 52.533969 N 47.926817 33.015730 53.859408 H 47.406775 32.223884 54.210549 C 48.495441 33.963686 54.662444 H 48.514181 33.932977 55.752141 N 48.963443 34.999028 53.891984 C 48.719063 34.643929 52.546656 H 48.969108 35.254765 51.679499 C 47.737318 30.596883 49.929669 O 47.386677 29.504242 50.386627 N 47.547850 30.946032 48.651112 H 47.823538 31.889403 48.384515 C 46.979000 30.073359 47.620965 H 45.987110 29.769624 47.961727 C 46.808161 30.869499 46.319417 H 46.274590 30.265597 45.585317 H 46.238651 31.781700 46.507098 H 47.776933 31.127793 45.901221 C 47.772929 28.769775 47.395545 O 47.166636 27.752190 47.068960 N 49.104563 28.758958 47.560319 H 49.555965 29.654059 47.717689 C 49.912243 27.522300 47.559852 H 49.702642 26.969557 46.643783 C 51.429109 27.797992 47.606151 H 51.675023 28.334552 48.521225 H 51.937319 26.834205 47.655826 C 52.031811 28.559004 46.417350 H 51.702097 29.593161 46.440563 H 53.112858 28.583136 46.562502 S 51.722743 27.875638 44.766752 C 50.309123 28.897098 44.278089 H 49.454758 28.685586 44.918379 H 50.570156 29.952098 44.368210 H 50.041703 28.679934 43.245940 C 49.545299 26.588339 48.724143 O 49.641120 25.370903 48.572635 N 49.175526 27.147919 49.883914 H 49.029451 28.150509 49.865123 C 48.833470 26.414861 51.113583 H 47.770413 26.376053 51.338579 H 49.128768 25.367700 51.118929 C 49.471917 27.003418 52.377296 O 49.215448 26.498908 53.471664 N 50.303108 28.045691 52.250482 H 50.436240 28.434645 51.327169 C 51.017266 28.676311 53.367020 H 51.432371 27.892106 54.003660 C 52.168067 29.552397 52.823074 H 51.732219 30.402851 52.299400 H 52.734023 29.948137 53.668352 C 53.155111 28.847121 51.871632 H 52.614224 28.439165 51.017111 C 54.183986 29.853724 51.340533 H 53.675248 30.656531 50.807832 H 54.757045 30.279259 52.165455 H 54.866158 29.354520 50.651862 C 53.893611 27.704763 52.573728 H 54.463250 28.090762 53.419832 H 53.189259 26.954417 52.927712 H 54.569506 27.231544 51.866757 C 50.085678 29.523992 54.246657 O 48.989474 29.908337 53.829864 N 50.556744 29.871115 55.441782 H 51.425839 29.446756 55.746864 C 49.948137 30.860159 56.329807 H 49.332065 31.510047 55.714602 C 49.057973 30.155278 57.375725 H 49.415671 29.139563 57.553188 H 49.119975 30.683042 58.322084 C 47.579394 30.112256 56.964168 H 47.469078 29.457128 56.099047 H 46.997764 29.695477 57.785192 C 47.026957 31.498863 56.632069 O 47.395500 32.486165 57.313126 O 46.284085 31.623392 55.631514 C 50.987080 31.802115 56.965103 O 52.189558 31.674184 56.727710 N 50.516219 32.809619 57.708619 H 49.513760 32.842775 57.867783 C 51.338210 33.928218 58.184303 H 51.767814 34.389652 57.300871 C 50.463260 34.972089 58.905973 H 49.844655 34.472256 59.651775 H 51.118326 35.661994 59.442526 C 49.597123 35.813233 58.008497 N 48.436263 36.495758 58.377469 H 47.974099 36.479029 59.271314 C 47.994825 37.204035 57.289809 H 47.104016 37.835674 57.272995 N 48.824650 36.979962 56.223257 C 49.845599 36.139186 56.689877 H 50.683538 35.798090 56.085847 C 52.544427 33.539781 59.064015 O 52.485211 32.627419 59.890733 N 53.625125 34.307082 58.926787 H 53.533722 35.117421 58.322016 C 54.856295 34.239032 59.725055 H 54.831400 33.367868 60.381181 C 56.057756 34.084587 58.776090 H 55.888209 33.213082 58.143880 H 56.136603 34.967030 58.139752 O 57.278113 33.903964 59.471249 H 57.932880 33.513862 58.849859 C 54.989880 35.495848 60.604596 O 54.285034 36.486839 60.393489 N 55.891710 35.469193 61.587847 H 56.469828 34.638362 61.679875 C 56.184012 36.584972 62.495661 H 55.568418 37.448156 62.232605 C 55.842428 36.166420 63.942302 H 56.305104 35.202728 64.161405 H 56.244132 36.902811 64.638488 C 54.327492 36.082110 64.184651 H 53.898865 37.075725 64.056258 H 53.882646 35.414727 63.445932 C 53.958937 35.571297 65.579948 O 54.701925 35.664579 66.557325 N 52.781158 35.010340 65.752024 H 52.631129 34.542194 66.638368 H 52.129135 34.890562 64.980167 C 57.641726 37.062886 62.360647 O 58.097676 37.871811 63.168174 N 60.595080 37.927625 56.130257 H 60.871008 37.746713 57.090991 C 60.098767 36.823273 55.305736 H 60.795769 36.692737 54.475677 C 60.120534 35.546968 56.145795 H 61.074643 35.459603 56.666787 H 59.302912 35.555836 56.865744 H 60.011164 34.685898 55.494113 C 58.702488 37.108586 54.708471 O 57.873959 37.789697 55.313903 N 58.433914 36.585393 53.509321 H 59.089581 35.883314 53.178419 C 57.254192 36.846266 52.672197 H 57.291734 37.891769 52.361811 C 57.346485 35.948330 51.420697 H 58.289194 36.160584 50.913036 H 57.367975 34.908517 51.748008 C 56.193009 36.081162 50.406049 H 55.257643 35.772796 50.875106 C 56.035105 37.516078 49.891690 H 55.655139 38.148893 50.690895 H 56.995338 37.902671 49.554363 H 55.325508 37.544010 49.066763 C 56.462441 35.140649 49.225350 H 56.538949 34.114720 49.585897 H 55.645701 35.204424 48.506059 H 57.395087 35.410203 48.732570 C 55.918632 36.667455 53.403649 O 54.988870 37.438376 53.168047 N 55.782794 35.646266 54.253852 H 56.575126 35.029335 54.401198 C 54.518310 35.371859 54.947225 H 53.705247 35.579547 54.252377 C 54.402958 33.882930 55.305342 H 55.169814 33.617415 56.029647 H 53.433790 33.711982 55.769138 C 54.522641 32.960072 54.080318 H 55.555286 32.985723 53.729181 H 54.325138 31.938021 54.405818 S 53.444690 33.322562 52.662620 C 51.823388 33.154577 53.447769 H 51.769031 32.215606 53.997342 H 51.653174 33.982744 54.134310 H 51.048881 33.171127 52.681497 C 54.252088 36.287933 56.155015 O 53.158016 36.219797 56.713081 N 55.176174 37.168055 56.556087 H 56.059862 37.205962 56.057305 C 54.860235 38.311887 57.419913 H 54.155658 37.996981 58.190206 C 56.138994 38.766362 58.134566 H 56.545132 37.948854 58.732403 H 56.894597 39.091083 57.419290 H 55.908903 39.599024 58.799881 C 54.238907 39.436331 56.551664 O 54.901031 39.888382 55.611875 N 52.983146 39.872092 56.789546 C 52.158881 39.505870 57.934237 H 52.650330 39.778208 58.868998 H 51.950063 38.435109 57.912425 C 50.851628 40.280027 57.783781 H 50.948856 41.268343 58.236487 H 50.007467 39.737308 58.210674 C 50.738689 40.410480 56.268229 H 50.046532 41.199479 55.977848 H 50.393682 39.463684 55.856533 C 52.194543 40.667222 55.836613 H 52.335666 40.288029 54.824153 C 52.550088 42.170041 55.832792 O 51.675530 43.011744 55.642404 N 53.826732 42.532930 55.997682 H 54.528222 41.800379 56.029791 C 54.279552 43.924224 56.177423 H 53.412011 44.581929 56.251972 C 55.060471 44.092602 57.504066 H 55.964513 43.485821 57.460181 C 55.474775 45.568663 57.670059 H 54.590758 46.201424 57.758644 H 56.093037 45.689002 58.559338 H 56.071268 45.902927 56.821650 C 54.202479 43.609768 58.701047 H 53.252468 44.143097 58.700302 H 53.990300 42.546826 58.582274 C 54.855472 43.779134 60.077227 H 54.921133 44.832348 60.340783 H 54.248434 43.275983 60.829652 H 55.854655 43.347492 60.070248 C 55.076190 44.370051 54.948001 O 56.231234 43.993786 54.754788 N 63.600379 41.578237 44.668329 H 63.976832 41.222862 43.798830 C 62.822927 40.654054 45.487026 H 63.061744 40.838841 46.536848 C 61.330052 40.944230 45.272778 H 61.104405 41.933976 45.670684 H 61.123086 40.964400 44.201647 C 60.407382 39.932512 45.925897 C 60.198258 39.958783 47.318188 H 60.669282 40.713568 47.932992 C 59.374681 38.993567 47.922986 H 59.217583 39.017121 48.993476 C 58.759219 38.002059 47.138832 H 58.125035 37.261888 47.602060 C 58.964927 37.973123 45.749623 H 58.486474 37.210187 45.152246 C 59.789765 38.936171 45.143743 H 59.951351 38.900650 44.076252 C 63.157651 39.185735 45.170668 O 63.249302 38.794965 43.999954 Zn 48.174070 36.857165 54.240820 C 45.451967 39.216596 53.958220 H 45.429665 38.802296 52.944662 H 44.702529 38.811712 54.642895 S 47.172854 39.126319 54.727508 C 46.039585 40.524478 54.184285 H 45.707424 41.099286 55.060976 C 46.634962 41.307364 53.046544 H 47.294195 40.655503 52.441319 H 45.830860 41.661959 52.382363 S 47.560824 42.747760 53.589837 O 47.910846 42.606063 54.986086 O 46.807249 43.910799 53.197525 C 49.059701 42.673943 52.685065 C 49.526342 43.841444 52.046914 C 50.719485 43.833699 51.306697 H 51.057327 44.731066 50.811448 H 48.955094 44.756017 52.136091 C 49.840667 41.500791 52.608180 H 49.519947 40.602514 53.118736 C 51.037551 41.493752 51.868251 H 51.636004 40.601671 51.813208 C 51.469757 42.656269 51.209220 O 52.623775 42.664655 50.464112 C 53.787077 42.082801 50.907532 C 54.191305 42.197547 52.248544 H 53.571426 42.718621 52.963513 C 55.412254 41.637435 52.658430 H 55.727267 41.731706 53.686702 C 56.236815 40.976216 51.733257 H 57.184255 40.567312 52.060622 C 55.828196 40.858553 50.393312 H 56.466875 40.359750 49.678999 C 54.594411 41.398642 49.985891 H 54.268346 41.314570 48.960800 O 46.444835 36.110402 54.888260 H 45.683441 35.786615 54.344503 H 46.255951 35.630313 55.728606 O 57.508039 40.464817 55.042960 H 56.558086 40.316229 55.183923 H 57.872552 39.577375 55.192898 O 45.252761 36.858223 63.001550 H 44.650113 36.099743 62.859583 H 45.562306 36.683285 63.912421 O 45.794525 34.613300 57.039632 H 46.458182 33.920732 57.256249 H 45.057477 34.064842 56.707022 O 44.326241 35.011202 53.695408 H 44.156526 34.743875 52.766784 H 43.631172 35.689058 53.853085 O 47.827192 40.869218 60.778475 H 48.197687 40.144676 61.292871 H 48.605554 41.450666 60.648748 O 50.231320 34.676116 64.398549 H 49.960919 33.933106 63.831124 H 49.500572 34.722026 65.046212 O 42.636468 36.959894 54.508661 H 42.860886 37.022708 55.449260 H 41.880995 37.576042 54.415309 O 41.823188 35.073975 58.344623 H 42.408317 35.543026 57.720168 H 41.334733 34.441747 57.777768 O 44.099647 33.040320 55.615720 H 44.920550 32.499267 55.528463 H 44.142110 33.634709 54.840731 O 45.974386 34.282276 60.490302 H 45.074121 33.979303 60.245599 H 45.946242 35.233883 60.264530 O 47.913798 32.568335 59.823478 H 47.194682 33.149432 60.143006 H 47.690520 32.499762 58.864876 O 46.723663 28.702249 52.960660 H 47.535266 29.078965 53.354233 H 46.842704 28.906531 52.014619 O 52.169993 38.108745 60.875948 H 51.804984 37.603869 61.632105 H 52.976192 37.603302 60.662646 O 44.821291 29.703841 54.692812 H 45.437856 29.313159 54.045877 H 45.355559 30.443277 55.066728 O 42.208020 31.429519 56.649826 H 42.889459 32.029924 56.277364 H 42.638443 31.098483 57.458860 O 52.213370 40.752405 61.612379 H 52.090508 39.826825 61.314902 H 53.185939 40.855067 61.504298 O 49.145683 38.065669 65.786804 H 48.655043 37.808487 64.977017 H 49.979949 38.418044 65.417506 O 42.276132 30.283929 54.035177 H 41.931123 30.641804 54.867895 H 43.198247 30.065609 54.276021 O 49.458433 32.556417 62.806309 H 48.767350 32.124675 63.352470 H 49.523745 31.928435 62.060816 O 46.178509 36.976782 60.371903 H 45.942178 37.886831 60.085744 H 45.887551 36.984321 61.302956 O 52.269078 32.632276 62.587384 H 51.313534 32.778216 62.668924 H 52.391671 32.597415 61.617366 O 47.532356 34.576241 62.678896 H 48.265310 33.965907 62.493745 H 46.973764 34.493968 61.878593 O 54.202854 29.837718 56.379670 H 55.048681 30.263560 56.141612 H 53.613331 30.592869 56.569009 O 43.798948 36.598659 57.138376 H 44.554786 35.986998 57.194998 H 44.047109 37.312078 57.737237 O 56.698413 30.875361 55.872700 H 56.892922 31.810045 55.657463 H 57.555627 30.454929 55.685232 O 45.499445 39.508716 59.886586 H 44.722137 39.940461 60.287326 H 46.219237 40.139436 60.062905 O 45.822884 33.249584 64.370471 H 46.395821 33.860514 63.863363 H 46.349105 32.421980 64.318381 O 48.045602 37.231599 63.452851 H 47.164631 37.530560 63.195812 H 48.022198 36.289322 63.211004 O 44.154184 27.674695 56.537469 H 44.162814 28.540972 56.095950 H 44.732830 27.154866 55.947644 O 52.466433 27.796786 56.437367 H 53.030734 27.100156 56.036513 H 53.100956 28.536845 56.527725 O 57.578599 33.123428 62.608881 H 57.898013 32.442834 61.988472 H 56.647024 32.860488 62.759652 O 51.192237 29.325903 62.654112 H 51.947301 29.029062 62.104856 H 50.578210 29.688873 61.992090 O 56.910144 30.792324 58.679810 H 56.541884 30.639673 57.794790 H 57.678930 31.357418 58.470252 O 42.966244 38.470466 63.214141 H 42.532882 37.737122 63.704654 H 43.886543 38.158480 63.177567 O 49.301206 30.585142 60.913901 H 48.705220 29.814488 60.785340 H 48.788815 31.302801 60.471782 O 51.346081 36.800386 63.063446 H 51.412597 37.484323 63.756434 H 50.818011 36.103759 63.490944 O 43.440310 33.504235 59.879683 H 42.863587 34.108383 59.369105 H 42.893018 33.307462 60.668229 O 45.810716 26.515145 54.676600 H 46.173179 27.166208 54.051579 H 46.615702 26.075874 55.021588 O 47.706257 28.456263 60.489926 H 47.037643 28.138874 59.840236 H 48.411150 27.777435 60.405703 O 51.687360 30.057894 59.625383 H 52.086883 30.942386 59.529258 H 50.788601 30.264346 59.928230 O 51.538035 30.862228 64.844149 H 51.437781 30.257489 64.078355 H 51.951892 31.632013 64.423317 O 54.979294 32.502220 62.965604 H 54.983263 31.785507 63.630003 H 54.024061 32.632215 62.818854 O 58.421997 30.982145 61.018744 H 59.134723 31.015431 60.351788 H 57.643254 30.875720 60.447146 O 54.794489 30.604867 64.894261 H 54.222034 29.817341 64.981482 H 54.641472 31.084295 65.734072 O 53.252509 28.424568 61.038185 H 52.725334 28.924769 60.377969 H 54.158595 28.502909 60.671215 O 55.671147 28.597842 59.871119 H 55.805999 28.233999 58.969070 H 56.045329 29.488101 59.764173 784 ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 3. 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57.036194 29.447824 48.261059 C 55.972660 29.983113 46.460793 H 56.339672 29.132601 45.906736 C 55.122416 30.912784 45.819702 C 56.591824 28.708300 42.110969 O 56.751904 27.659326 42.735718 N 43.965115 46.886872 55.112142 H 43.011662 47.227738 55.008285 C 44.332623 45.700647 54.322545 H 45.414793 45.578264 54.369282 C 43.655609 44.442217 54.906140 H 42.588341 44.529611 54.707032 H 44.018556 43.568123 54.363731 C 43.839453 44.203395 56.420933 H 43.511438 45.084525 56.973247 C 42.956820 43.025443 56.860680 H 43.245131 42.118202 56.328220 H 43.065051 42.862483 57.933644 H 41.910751 43.249117 56.648033 C 45.298296 43.903726 56.794581 H 45.627253 42.988850 56.306541 H 45.946056 44.723726 56.488570 H 45.383603 43.780076 57.874554 C 43.951422 45.888336 52.839784 O 42.952743 46.509301 52.521888 N 44.335505 43.235918 50.045154 H 44.421046 43.116165 51.041506 C 44.092656 42.036009 49.236313 H 43.332173 42.271319 48.491634 C 45.408888 41.668472 48.530041 H 46.156274 41.368706 49.267101 H 45.236976 40.848325 47.834847 H 45.783908 42.522228 47.965517 C 43.585604 40.848374 50.077389 O 43.695391 40.873237 51.302926 N 43.063008 39.797971 49.432036 H 42.994768 39.873990 48.421806 C 42.931270 38.470843 50.052202 H 43.818950 38.329479 50.673755 C 41.725478 38.403851 51.015583 H 41.649496 37.383087 51.388917 H 41.967083 39.019743 51.882531 C 40.356755 38.831333 50.520672 N 39.572574 39.772447 51.141572 H 39.829696 40.340971 51.946211 C 38.391366 39.807847 50.511212 H 37.591586 40.477620 50.799064 N 38.339654 38.902660 49.510084 C 39.598438 38.277812 49.518622 H 39.898654 37.468369 48.873932 C 42.912193 37.276415 49.067823 O 42.179413 37.256000 48.071202 N 43.661825 36.228230 49.418236 H 44.405697 36.415151 50.093344 C 43.556669 34.858786 48.916619 H 42.614282 34.765302 48.384300 C 44.712717 34.591898 47.948960 H 44.600126 33.610684 47.486518 H 44.720486 35.349890 47.168100 H 45.654929 34.627447 48.494457 C 43.521985 33.832075 50.062318 O 43.900609 34.133532 51.196405 N 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45.390751 26.035057 49.978582 H 45.432489 25.663305 51.002496 H 45.924427 26.983945 49.903318 C 46.036877 25.022369 49.036881 H 46.741640 24.377120 49.560839 H 46.539727 25.548694 48.230483 C 44.855331 24.237370 48.482154 H 44.626441 23.410895 49.151912 H 45.057906 23.849818 47.487367 C 43.708092 25.252811 48.474150 H 43.743734 25.814968 47.540539 C 42.356446 24.533248 48.569381 O 41.775667 24.378522 49.645323 N 42.095418 29.445310 46.980831 H 42.351187 29.500564 47.960533 C 43.115881 29.850665 45.995377 H 44.107996 29.963446 46.426496 H 43.268761 29.146958 45.179328 C 42.831380 31.188497 45.289912 O 43.773880 31.904665 44.958815 N 41.561645 31.505278 45.010485 H 40.872468 30.824450 45.292278 C 41.095944 32.752550 44.383642 H 41.400660 32.749445 43.337875 C 39.559028 32.856566 44.449565 H 39.246905 32.813760 45.493502 H 39.267053 33.833948 44.061989 C 38.787150 31.798018 43.655471 O 37.551392 31.714687 43.798579 O 39.374999 31.047881 42.842702 C 41.727061 33.981880 45.055044 O 41.974272 33.973280 46.257319 N 42.007527 35.037081 44.293865 H 41.680147 35.025855 43.330042 C 42.833369 36.173278 44.730591 H 42.952964 36.158818 45.814605 C 44.229746 36.048143 44.104815 H 44.131655 36.037579 43.018785 H 44.825800 36.917017 44.387987 O 44.910239 34.873004 44.520198 H 44.277686 34.144799 44.626452 C 42.210605 37.526591 44.354090 O 42.026129 37.832412 43.172251 N 41.907601 38.351346 45.360606 H 42.082340 38.038787 46.312276 C 41.221471 39.642447 45.220707 H 41.034371 39.826396 44.165732 C 39.870053 39.582407 45.949547 H 40.053828 39.517521 47.021690 H 39.324621 40.507326 45.758512 C 38.983786 38.433399 45.554388 N 38.140014 37.743260 46.425414 C 37.564299 36.795604 45.667036 H 36.840306 36.075000 46.013302 N 37.984529 36.859148 44.395266 H 37.676029 36.237828 43.660418 C 38.880772 37.896951 44.303912 H 39.422928 38.222081 43.430902 C 42.061759 40.817192 45.746085 O 42.873594 40.636057 46.656478 N 41.840282 42.014293 45.191065 H 41.101297 42.081032 44.505053 C 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54.795158 30.603885 64.895905 H 54.222404 29.816485 64.982634 H 54.641388 31.083442 65.735545 O 53.255074 28.423613 61.040152 H 52.726345 28.921119 60.379182 H 54.160797 28.503106 60.672508 O 55.672208 28.599333 59.870667 H 55.807176 28.234669 58.968964 H 56.045159 29.489989 59.762697 784 ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 4. 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43.050385 32.615212 49.760419 H 42.812949 32.436286 48.795933 C 42.675865 31.609481 50.766300 H 43.126044 31.878385 51.723780 C 41.146364 31.642016 50.940352 H 40.676401 31.339104 50.002920 H 40.853410 30.920095 51.703413 C 40.611528 33.000113 51.355904 C 39.876524 33.781354 50.444983 H 39.668904 33.407086 49.452088 C 39.423936 35.059974 50.816425 H 38.865310 35.659247 50.111922 C 39.705607 35.564605 52.097093 H 39.370519 36.554736 52.376121 C 40.432163 34.782747 53.011187 H 40.653966 35.169111 53.996520 C 40.884776 33.503598 52.642401 H 41.457583 32.916912 53.347027 C 43.184829 30.198397 50.430712 O 43.705475 29.950517 49.343270 N 43.029083 29.265762 51.374779 H 42.593842 29.565222 52.244778 C 43.569175 27.905393 51.319878 H 44.653908 28.001794 51.329186 C 43.138076 27.174437 52.596960 H 42.050646 27.095734 52.631987 H 43.571649 26.174407 52.617000 H 43.480203 27.716261 53.477346 C 43.136906 27.096447 50.069855 O 41.991913 27.256443 49.622075 N 44.001826 26.188157 49.559026 C 45.393101 26.034006 49.975195 H 45.434666 25.663531 50.999590 H 45.927322 26.982469 49.898598 C 46.038378 25.019490 49.034757 H 46.742303 24.374167 49.559731 H 46.542030 25.543858 48.227612 C 44.856246 24.235043 48.480522 H 44.626858 23.409079 49.150754 H 45.058565 23.847057 47.485776 C 43.709622 25.251171 48.472070 H 43.745135 25.812280 47.537811 C 42.357541 24.532683 48.568956 O 41.777495 24.378304 49.645343 N 42.095655 29.445264 46.980119 H 42.352285 29.500361 47.959612 C 43.115364 29.850492 45.993662 H 44.107867 29.963980 46.423584 H 43.267914 29.146340 45.177880 C 42.830192 31.188092 45.288047 O 43.772399 31.903848 44.955344 N 41.560277 31.505344 45.010187 H 40.871074 30.825237 45.293634 C 41.094752 32.752580 44.383187 H 41.399370 32.749196 43.337397 C 39.557890 32.856720 44.449211 H 39.245809 32.813838 45.493160 H 39.265951 33.834127 44.061670 C 38.786115 31.798146 43.655048 O 37.550374 31.714635 43.798163 O 39.374016 31.048166 42.842158 C 41.726258 33.981893 45.054317 O 41.973644 33.973312 46.256531 N 42.006844 35.036987 44.292986 H 41.679256 35.025587 43.329253 C 42.833132 36.173133 44.729051 H 42.953750 36.158433 45.812928 C 44.228806 36.048405 44.101472 H 44.129384 36.039624 43.015565 H 44.825454 36.916680 44.385218 O 44.909708 34.872456 44.513835 H 44.276845 34.144869 44.622406 C 42.210083 37.526622 44.353572 O 42.024683 37.832862 43.171971 N 41.908150 38.351204 45.360563 H 42.083947 38.038665 46.312077 C 41.222039 39.642406 45.221558 H 41.034444 39.826833 44.166747 C 39.870877 39.582142 45.950864 H 40.055081 39.516287 47.022866 H 39.325626 40.507379 45.760870 C 38.984130 38.433720 45.555016 N 38.140188 37.743270 46.425622 C 37.564268 36.796141 45.666748 H 36.840235 36.075411 46.012690 N 37.984424 36.860394 44.394990 H 37.675858 36.239522 43.659800 C 38.880852 37.898089 44.304211 H 39.423052 38.223613 43.431381 C 42.062613 40.816980 45.746896 O 42.875003 40.635817 46.656828 N 41.840743 42.014064 45.191978 H 41.101417 42.080644 44.506324 C 42.628400 43.228845 45.443296 H 43.198487 43.108328 46.365822 C 43.631325 43.426658 44.292762 H 43.084225 43.531090 43.355237 H 44.171764 44.360907 44.458517 C 44.640352 42.297257 44.161563 C 44.364167 41.186384 43.339369 H 43.448075 41.152452 42.767426 C 45.254734 40.098411 43.295591 H 45.017263 39.236893 42.688162 C 46.433517 40.122753 44.062771 H 47.106757 39.277875 44.046244 C 46.724669 41.240564 44.865269 H 47.621376 41.262801 45.466461 C 45.828283 42.323976 44.916279 H 46.038565 43.169877 45.556016 C 41.720206 44.455247 45.627346 O 40.711811 44.594397 44.932101 N 52.969505 43.410210 41.615366 H 53.248354 44.230611 41.102564 C 53.761487 42.179133 41.495298 H 53.066282 41.364206 41.283328 C 54.742064 42.274582 40.310356 H 55.190650 41.289713 40.169100 H 54.179415 42.494834 39.405842 C 55.865054 43.291069 40.435653 C 57.028721 42.977719 41.165787 H 57.114009 42.026429 41.673676 C 58.078926 43.908494 41.258986 H 58.952872 43.673834 41.851608 C 57.978397 45.151267 40.609307 H 58.778197 45.874470 40.698120 C 56.823052 45.464474 39.871313 H 56.735215 46.428109 39.387696 C 55.766695 44.538853 39.788795 H 54.877831 44.794964 39.229816 C 54.487316 41.777794 42.791590 O 54.825509 40.606765 42.944563 N 54.759464 42.734860 43.688346 H 54.428095 43.669882 43.489837 C 55.297313 42.493604 45.027426 H 56.050864 41.707387 44.961967 C 55.957905 43.798281 45.538606 H 56.410938 44.309751 44.687586 H 55.185923 44.457520 45.930016 C 57.056368 43.677741 46.615702 H 57.366647 44.694102 46.864645 C 56.555839 43.029484 47.907107 H 55.648982 43.530152 48.247111 H 56.351919 41.972944 47.738815 H 57.317490 43.120003 48.682739 C 58.296770 42.939046 46.093553 H 59.086266 42.983906 46.844732 H 58.064407 41.893244 45.892739 H 58.654753 43.412786 45.179285 C 54.174194 41.953804 45.927157 O 54.272254 40.822999 46.393598 N 53.094016 42.721204 46.112373 H 53.092824 43.621774 45.633331 C 51.939238 42.367868 46.967421 H 52.309674 42.331925 47.989623 C 50.828830 43.447312 46.912561 H 50.555092 43.605015 45.867180 C 49.563288 43.041728 47.689907 H 48.845587 43.862546 47.688788 H 49.088347 42.179749 47.222009 H 49.818476 42.793289 48.719899 C 51.347538 44.780589 47.479409 H 51.660415 44.651581 48.514915 H 52.195227 45.143356 46.901163 H 50.556963 45.529432 47.437504 C 51.377461 40.974630 46.639726 O 51.260119 40.128000 47.527697 N 51.067907 40.718887 45.361145 H 51.195545 41.468259 44.686507 C 50.489603 39.463444 44.873248 H 49.492097 39.362806 45.306623 C 50.334643 39.558797 43.349552 H 49.860188 38.649850 42.975093 H 49.707125 40.414679 43.094199 H 51.312375 39.673802 42.880257 C 51.262264 38.195501 45.289195 O 50.643620 37.149733 45.464050 N 52.589125 38.267065 45.464470 H 53.022854 39.178970 45.382561 C 53.424540 37.131518 45.871342 H 53.329792 36.352845 45.112638 C 54.891370 37.581902 45.916056 H 55.033923 38.332066 46.695044 H 55.530013 36.724669 46.134325 H 55.182335 38.007648 44.954744 C 52.975638 36.496127 47.201660 O 52.931033 35.272372 47.305435 N 52.650217 37.320323 48.202071 H 52.681361 38.308881 47.987334 C 52.155607 36.902008 49.521085 H 52.860882 36.195678 49.964954 C 52.081903 38.150184 50.420088 H 53.085917 38.558717 50.547048 H 51.473504 38.911029 49.928308 C 51.482331 37.900997 51.791629 N 52.218079 37.731400 52.967942 H 53.208916 37.725214 53.058097 C 51.339766 37.569810 54.031868 H 51.617343 37.436333 55.087899 N 50.066795 37.695928 53.535536 C 50.134803 37.879279 52.155308 H 49.303925 38.046712 51.432737 C 50.805822 36.159077 49.428900 O 50.668445 35.053303 49.952404 N 49.815313 36.750605 48.753421 H 49.991994 37.659109 48.352181 C 48.502009 36.139250 48.509490 H 48.039966 35.913612 49.471320 C 47.586003 37.117739 47.755584 H 48.025970 37.352070 46.784933 H 46.627181 36.636611 47.577519 C 47.333131 38.433054 48.511388 H 48.263615 39.017113 48.478056 H 46.593805 38.992148 47.924884 C 46.835162 38.274249 49.946926 O 47.301729 39.047361 50.838096 O 46.011660 37.393704 50.286617 C 48.630615 34.806934 47.754036 O 48.075028 33.791443 48.172452 N 49.416444 34.770685 46.672867 H 49.841243 35.632129 46.348190 C 49.730466 33.527968 45.965603 H 48.789612 33.081717 45.643623 C 50.562749 33.816739 44.705287 H 51.370815 34.503751 44.958039 H 51.018329 32.872972 44.403640 C 49.819742 34.355450 43.484142 C 48.566203 35.001503 43.576676 H 48.068150 35.144673 44.523219 C 47.911741 35.459611 42.419453 H 46.941907 35.929257 42.508631 C 48.502367 35.284444 41.157739 H 47.985632 35.617730 40.269644 C 49.752381 34.652192 41.056407 H 50.202262 34.499281 40.086163 C 50.401036 34.181576 42.212228 H 51.349729 33.673697 42.117642 C 50.397723 32.491347 46.891831 O 50.147470 31.301499 46.734040 N 51.195705 32.918038 47.879771 H 51.352013 33.917189 47.941776 C 51.729028 32.085183 48.968117 H 52.387922 31.279633 48.642842 H 52.314615 32.625236 49.712320 C 50.601135 31.407605 49.753141 O 50.617350 30.189412 49.934671 N 49.601456 32.169733 50.200996 H 49.656236 33.165397 49.997481 C 48.384892 31.603871 50.802635 H 48.680584 31.045441 51.689073 C 47.413827 32.703263 51.247218 H 47.209158 33.395354 50.432702 H 46.463091 32.245215 51.526045 C 47.922751 33.470944 52.436413 N 47.858338 32.979487 53.747679 H 47.426120 32.153132 54.091215 C 48.346612 33.938064 54.614899 H 48.463770 33.855661 55.702973 N 48.813218 34.985002 53.850077 C 48.491631 34.736946 52.509156 H 48.724926 35.456954 51.709795 C 47.687066 30.587228 49.885786 O 47.346951 29.492415 50.345783 N 47.513920 30.928160 48.603133 H 47.782592 31.873924 48.337691 C 46.968977 30.046530 47.569732 H 45.974026 29.738213 47.896970 C 46.814734 30.833856 46.260748 H 46.290617 30.224440 45.524253 H 46.241591 31.746524 46.435239 H 47.789047 31.091491 45.854436 C 47.775478 28.747738 47.368250 O 47.179187 27.722759 47.049136 N 49.105693 28.748722 47.543661 H 49.548817 29.648913 47.695509 C 49.923073 27.518581 47.560052 H 49.724965 26.956459 46.647116 C 51.437182 27.807166 47.616273 H 51.670266 28.358757 48.525905 H 51.951814 26.847934 47.684224 C 52.046168 28.555879 46.422614 H 51.719898 29.591255 46.435959 H 53.126716 28.578266 46.571526 S 51.741463 27.861307 44.775889 C 50.332802 28.883599 44.274487 H 49.475016 28.678236 44.912107 H 50.596128 29.938460 44.359340 H 50.069144 28.660765 43.242642 C 49.553647 26.591485 48.729119 O 49.645814 25.372805 48.584028 N 49.186122 27.159367 49.885561 H 49.045311 28.162536 49.858958 C 48.836138 26.436017 51.118968 H 47.772078 26.405539 51.340691 H 49.124249 25.386628 51.131553 C 49.474468 27.028426 52.381422 O 49.229631 26.517113 53.475451 N 50.291789 28.081846 52.254088 H 50.413064 28.478199 51.331990 C 51.010749 28.713043 53.367436 H 51.422147 27.928530 54.006092 C 52.166582 29.579962 52.819601 H 51.736238 30.430159 52.290642 H 52.733575 29.977389 53.663324 C 53.150494 28.863044 51.873397 H 52.608245 28.457468 51.018556 C 54.187734 29.861069 51.342734 H 53.686030 30.666438 50.807090 H 54.761871 30.284358 52.168075 H 54.867843 29.354964 50.657080 C 53.879603 27.716343 52.579337 H 54.449984 28.099728 53.426146 H 53.168833 26.971957 52.933225 H 54.554176 27.235983 51.875372 C 50.086571 29.569274 54.246539 O 48.994583 29.964869 53.828474 N 50.560909 29.905962 55.444107 H 51.426909 29.471795 55.743844 C 49.955644 30.879284 56.352771 H 49.345308 31.548517 55.751735 C 49.059830 30.149608 57.376804 H 49.433446 29.139362 57.552815 H 49.093951 30.669928 58.328244 C 47.590038 30.083012 56.938616 H 47.505106 29.435016 56.065400 H 47.002433 29.647978 57.745477 C 47.019631 31.463450 56.613259 O 47.362877 32.447480 57.311612 O 46.285806 31.586309 55.606565 C 51.000620 31.797526 57.016402 O 52.199533 31.682755 56.755956 N 50.543353 32.773730 57.810468 H 49.545321 32.800294 57.993937 C 51.372287 33.880663 58.304126 H 51.778318 34.371240 57.424975 C 50.517971 34.902228 59.082117 H 49.899213 34.382024 59.813295 H 51.184518 35.566932 59.636009 C 49.658025 35.778897 58.210436 N 48.486649 36.461131 58.581210 H 48.023515 36.464360 59.456633 C 47.983112 37.135399 57.469880 H 47.084190 37.788170 57.416243 N 48.858347 36.913593 56.437590 C 49.882193 36.089285 56.877410 H 50.693654 35.797648 56.199872 C 52.603328 33.476420 59.134567 O 52.561643 32.569488 59.967859 N 53.682570 34.234509 58.950996 H 53.573804 35.039190 58.341834 C 54.917071 34.198767 59.740957 H 54.924511 33.322293 60.390653 C 56.115784 34.096049 58.783879 H 55.964876 33.237561 58.129557 H 56.174012 34.996003 58.170308 O 57.337789 33.925037 59.476248 H 57.986436 33.522586 58.855441 C 55.013185 35.456565 60.622782 O 54.288738 36.432664 60.406867 N 55.910103 35.449019 61.609504 H 56.502364 34.628731 61.707601 C 56.189350 36.577535 62.503933 H 55.568698 37.433372 62.228954 C 55.845924 36.171646 63.953367 H 56.313437 35.212693 64.183121 H 56.240460 36.917089 64.643982 C 54.330257 36.080392 64.189134 H 53.897273 37.071573 64.056663 H 53.891376 35.409119 63.450393 C 53.958710 35.570565 65.583577 O 54.700678 35.663374 66.561659 N 52.780176 35.010613 65.753594 H 52.629279 34.541748 66.639449 H 52.130278 34.889113 64.980277 C 57.644338 37.060991 62.363761 O 58.100266 37.871525 63.169490 N 60.596324 37.927501 56.130376 H 60.872962 37.746763 57.090961 C 60.100507 36.822841 55.306170 H 60.796481 36.693459 54.475057 C 60.124512 35.546221 56.145644 H 61.079474 35.459330 56.665151 H 59.307964 35.554219 56.866800 H 60.014545 34.685400 55.493690 C 58.703058 37.106497 54.711347 O 57.875996 37.789629 55.316603 N 58.431505 36.578820 53.514903 H 59.086854 35.876318 53.184167 C 57.247387 36.833023 52.682717 H 57.283212 37.876428 52.365260 C 57.330316 35.927438 51.435974 H 58.269515 36.135417 50.920106 H 57.352538 34.889610 51.769225 C 56.169150 36.055568 50.429473 H 55.236468 35.755634 50.909213 C 56.012149 37.486240 49.903254 H 55.645608 38.128265 50.701400 H 56.969561 37.864667 49.548674 H 55.291613 37.509630 49.087785 C 56.423828 35.102769 49.255457 H 56.494825 34.079530 49.624699 H 55.602821 35.166619 48.541074 H 57.355019 35.360487 48.753847 C 55.917349 36.659630 53.424587 O 54.993121 37.440258 53.200630 N 55.779029 35.634416 54.270315 H 56.567857 35.011141 54.410925 C 54.514811 35.365109 54.967064 H 53.701983 35.591002 54.278137 C 54.380476 33.873291 55.306854 H 55.151247 33.584811 56.018783 H 53.413772 33.712469 55.779532 C 54.467641 32.965724 54.067859 H 55.498342 32.972615 53.709743 H 54.248725 31.944031 54.380773 S 53.387846 33.374643 52.662591 C 51.761860 33.234337 53.446619 H 51.669177 32.270566 53.946061 H 51.627933 34.031239 54.176130 H 50.984923 33.324551 52.686408 C 54.260868 36.269141 56.186306 O 53.176075 36.186275 56.761143 N 55.181752 37.158554 56.573813 H 56.057920 37.203863 56.062333 C 54.868294 38.303382 57.437094 H 54.163914 37.991110 58.208813 C 56.148871 38.756270 58.149092 H 56.554689 37.938614 58.746934 H 56.903832 39.079110 57.432114 H 55.921250 39.590010 58.813807 C 54.249615 39.427953 56.567092 O 54.912963 39.879377 55.628071 N 52.992548 39.862369 56.799590 C 52.164423 39.499195 57.942439 H 52.648979 39.782338 58.877611 H 51.963127 38.426882 57.928393 C 50.852778 40.263449 57.778509 H 50.939940 41.254892 58.226479 H 50.009546 39.717276 58.202845 C 50.749426 40.384706 56.261211 H 50.052969 41.166518 55.960912 H 50.416543 39.432282 55.852082 C 52.206289 40.650829 55.839419 H 52.357411 40.271010 54.828553 C 52.553340 42.155740 55.836208 O 51.673068 42.992697 55.651071 N 53.829095 42.524769 55.995089 H 54.534433 41.795698 56.025597 C 54.276886 43.918037 56.174199 H 53.407106 44.572930 56.247261 C 55.056096 44.089961 57.501527 H 55.961677 43.485283 57.459251 C 55.466967 45.567139 57.666460 H 54.581523 46.198081 57.753738 H 56.084222 45.689702 58.556131 H 56.063570 45.901999 56.818364 C 54.198394 43.606753 58.698515 H 53.248040 44.139437 58.697585 H 53.987006 42.543633 58.580094 C 54.851389 43.776994 60.074604 H 54.916686 44.830359 60.337734 H 54.244581 43.273974 60.827296 H 55.850726 43.345650 60.067800 C 55.074372 44.366128 54.945920 O 56.228527 43.987823 54.751711 N 63.561168 41.582391 44.657025 H 63.928937 41.228281 43.783254 C 62.807803 40.651080 45.490104 H 63.062295 40.840242 46.535455 C 61.308068 40.924278 45.301243 H 61.077205 41.909124 45.708138 H 61.083461 40.947488 44.233739 C 60.408396 39.897449 45.963159 C 60.211695 39.920162 47.357313 H 60.673081 40.684550 47.967558 C 59.414555 38.937810 47.970026 H 59.266175 38.958212 49.041652 C 58.813982 37.932267 47.192528 H 58.201784 37.178347 47.663069 C 59.005912 37.907845 45.801305 H 58.537812 37.134942 45.208713 C 59.803664 38.888367 45.187212 H 59.955668 38.855887 44.118213 C 63.153044 39.185616 45.171361 O 63.246191 38.796298 44.000299 Zn 48.317277 36.923337 54.466631 C 45.554445 39.160255 53.936374 H 45.503475 38.770479 52.901597 H 44.677648 38.849781 54.513222 S 47.224249 39.081732 54.838222 C 46.111015 40.514011 54.128809 H 45.701256 41.121433 54.966219 C 46.684329 41.292619 53.014482 H 47.305389 40.612407 52.375404 H 45.852418 41.569165 52.325860 S 47.617411 42.786899 53.550986 O 47.933799 42.655528 54.978347 O 46.812272 43.925677 53.147993 C 49.049198 42.699524 52.674634 C 49.535414 43.866888 52.049962 C 50.727266 43.848312 51.307947 H 51.078174 44.745729 50.821876 H 48.981732 44.791329 52.150462 C 49.813203 41.514803 52.582356 H 49.483087 40.612533 53.079739 C 51.009034 41.497396 51.841115 H 51.592184 40.595918 51.772438 C 51.459393 42.660848 51.196649 O 52.614966 42.660251 50.454595 C 53.773339 42.072982 50.903709 C 54.176258 42.192788 52.244818 H 53.558847 42.722173 52.955764 C 55.393385 41.627550 52.659614 H 55.708742 41.725356 53.687582 C 56.215435 40.956914 51.738949 H 57.160481 40.545056 52.069539 C 55.808057 40.834348 50.399055 H 56.445273 40.328997 49.687962 C 54.577788 41.378838 49.987071 H 54.252874 41.291354 48.961819 O 46.321620 36.142031 54.938571 H 45.652400 35.875701 54.301598 H 46.209156 35.593685 55.725755 O 57.510156 40.465134 55.040813 H 56.561932 40.312939 55.189365 H 57.879148 39.579428 55.189660 O 45.238082 36.864827 63.026434 H 44.638876 36.104204 62.879269 H 45.549975 36.683946 63.935728 O 45.773838 34.567473 57.068445 H 46.433960 33.867673 57.273216 H 45.039786 34.028765 56.713564 O 44.241548 34.934116 53.688642 H 44.105591 34.692918 52.747908 H 43.574328 35.641104 53.829812 O 47.828719 40.868374 60.787271 H 48.193677 40.151000 61.315562 H 48.608361 41.447943 60.656731 O 50.228165 34.682807 64.396937 H 49.957099 33.938769 63.831502 H 49.499229 34.728361 65.046737 O 42.628695 36.959756 54.477573 H 42.855723 36.998642 55.418783 H 41.874164 37.579206 54.400766 O 41.817670 35.064154 58.359591 H 42.405482 35.533728 57.736465 H 41.330687 34.433079 57.790073 O 44.098935 33.005796 55.616609 H 44.923937 32.474340 55.513869 H 44.127089 33.610212 54.845841 O 45.980304 34.282604 60.496749 H 45.083434 33.974399 60.245475 H 45.943123 35.236368 60.281690 O 47.917067 32.573003 59.805508 H 47.201742 33.156021 60.130655 H 47.671356 32.485709 58.852842 O 46.735557 28.715265 52.947809 H 47.540606 29.107799 53.337927 H 46.848159 28.913413 51.999740 O 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55.047630 30.264928 56.139715 H 53.615921 30.595885 56.577797 O 43.765606 36.560824 57.117017 H 44.524924 35.952060 57.154267 H 44.041348 37.292106 57.680505 O 56.696660 30.876881 55.872588 H 56.892722 31.810983 55.656271 H 57.553183 30.454805 55.685836 O 45.503923 39.507133 59.897576 H 44.723299 39.939888 60.290813 H 46.221899 40.139388 60.075296 O 45.823208 33.250147 64.372468 H 46.395924 33.861331 63.865591 H 46.348679 32.422172 64.319071 O 48.037873 37.237765 63.450953 H 47.151631 37.532632 63.207270 H 48.014428 36.294884 63.211196 O 44.154787 27.671635 56.535434 H 44.155863 28.536345 56.090706 H 44.735000 27.154087 55.945317 O 52.462283 27.800146 56.432086 H 53.024862 27.102061 56.031712 H 53.098226 28.538936 56.521462 O 57.585125 33.115848 62.611363 H 57.902541 32.432442 61.992729 H 56.655340 32.850997 62.770957 O 51.194206 29.324746 62.653695 H 51.950722 29.027214 62.106897 H 50.580238 29.683115 61.989489 O 56.905074 30.802603 58.682002 H 56.537487 30.646974 57.797210 H 57.673591 31.367708 58.471034 O 42.961887 38.473043 63.216483 H 42.525654 37.739231 63.703697 H 43.882255 38.159973 63.184924 O 49.296793 30.591327 60.912927 H 48.702611 29.818820 60.786073 H 48.783269 31.306186 60.467967 O 51.345598 36.802162 63.061255 H 51.413184 37.485819 63.754470 H 50.818940 36.105074 63.490160 O 43.447545 33.500309 59.885432 H 42.872029 34.103701 59.372431 H 42.897537 33.304263 60.672177 O 45.813922 26.515654 54.672564 H 46.179055 27.167772 54.050724 H 46.617311 26.075905 55.020532 O 47.707527 28.458238 60.489259 H 47.038059 28.141809 59.839923 H 48.411256 27.778308 60.404533 O 51.680825 30.035028 59.632962 H 52.102469 30.911954 59.566320 H 50.782614 30.253764 59.928557 O 51.537871 30.856777 64.846797 H 51.437502 30.249991 64.082794 H 51.952499 31.625286 64.422645 O 54.990460 32.504447 62.989198 H 54.994045 31.783203 63.649029 H 54.035315 32.646486 62.856520 O 58.421303 30.978752 61.017863 H 59.135029 31.012347 60.351952 H 57.643546 30.871709 60.444984 O 54.796957 30.600438 64.901702 H 54.223690 29.813166 64.987347 H 54.641307 31.080396 65.740905 O 53.261101 28.420690 61.044704 H 52.728068 28.910264 60.381362 H 54.165890 28.503796 60.675424 O 55.674234 28.603120 59.869475 H 55.809255 28.236328 58.968644 H 56.044782 29.494496 59.758912 784 ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 5. 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48.122698 38.441959 38.301462 C 48.268888 38.588043 39.696972 H 48.997080 38.006840 40.243101 C 47.462775 39.495956 40.404791 H 47.580365 39.607891 41.473270 C 46.492957 40.253356 39.728174 H 45.866843 40.943593 40.279139 C 46.328520 40.097022 38.341232 H 45.565432 40.664737 37.829213 C 47.141886 39.197242 37.628552 H 47.003857 39.092190 36.563013 C 51.378463 36.558361 37.161353 O 51.756371 35.634825 37.874640 N 56.738897 31.234569 42.218374 H 56.037377 31.873159 41.863343 C 56.285826 30.009152 42.886304 H 56.851052 29.918727 43.813876 C 54.805673 30.147405 43.275343 H 54.232069 30.504516 42.418309 H 54.422185 29.159825 43.537672 C 54.568089 31.041221 44.461583 C 53.820997 32.170360 44.477759 H 53.296761 32.567302 43.618747 N 53.840528 32.724629 45.748065 H 53.352963 33.566514 46.040943 C 54.629859 31.989965 46.604193 C 54.980110 32.152343 47.951608 H 54.580070 32.981580 48.514822 C 55.854928 31.230625 48.549554 H 56.149399 31.351918 49.583294 C 56.343942 30.146975 47.799647 H 57.022578 29.442750 48.257148 C 55.960172 29.976250 46.455928 H 56.336354 29.131172 45.899724 C 55.105211 30.902062 45.815535 C 56.593728 28.708546 42.111016 O 56.756420 27.660168 42.736157 N 43.966466 46.884580 55.112784 H 43.012401 47.223845 55.008968 C 44.335479 45.699273 54.321221 H 45.417962 45.574691 54.364931 C 43.657660 44.440451 54.902140 H 42.588147 44.537589 54.720357 H 44.005657 43.568839 54.345963 C 43.864874 44.186271 56.410986 H 43.558286 45.066620 56.976697 C 42.975896 43.015223 56.856309 H 43.243469 42.109357 56.310820 H 43.101262 42.841351 57.925672 H 41.928987 43.253393 56.664409 C 45.327019 43.865517 56.752851 H 45.637114 42.955353 56.243128 H 45.977075 44.684780 56.448951 H 45.430676 43.722918 57.828873 C 43.952396 45.888666 52.839742 O 42.954446 46.511262 52.523089 N 44.336824 43.236408 50.046232 H 44.424774 43.118163 51.042758 C 44.092782 42.035685 49.239470 H 43.333004 42.270744 48.493986 C 45.409008 41.665126 48.534670 H 46.155089 41.364130 49.272527 H 45.236132 40.844938 47.839707 H 45.786091 42.517906 47.970013 C 43.583247 40.850768 50.082737 O 43.688631 40.879432 51.308552 N 43.063965 39.798475 49.438451 H 42.998087 39.872021 48.427962 C 42.935340 38.471699 50.059769 H 43.820742 38.333082 50.684998 C 41.726210 38.400669 51.018572 H 41.650142 37.378758 51.388826 H 41.965213 39.014040 51.888041 C 40.358446 38.829130 50.521444 N 39.573519 39.769831 51.141981 H 39.830101 40.337486 51.947415 C 38.392999 39.805688 50.510250 H 37.592968 40.475226 50.797882 N 38.342261 38.901359 49.508229 C 39.601442 38.276643 49.517810 H 39.903464 37.467989 48.872901 C 42.923915 37.279228 49.073339 O 42.192565 37.259436 48.075303 N 43.677723 36.232319 49.420165 H 44.413355 36.414224 50.105895 C 43.565005 34.864651 48.911554 H 42.618915 34.776207 48.384679 C 44.712650 34.599526 47.934760 H 44.599234 33.617702 47.473674 H 44.713252 35.357386 47.153984 H 45.657227 34.637464 48.474703 C 43.535023 33.829786 50.049659 O 43.926766 34.122341 51.180510 N 43.053442 32.616507 49.756266 H 42.809731 32.441383 48.792656 C 42.678719 31.610012 50.761792 H 43.127830 31.879028 51.719767 C 41.149084 31.641808 50.934761 H 40.679846 31.340103 49.996587 H 40.855591 30.918752 51.696522 C 40.613573 32.998957 51.352097 C 39.878151 33.781013 50.442272 H 39.670800 33.407872 49.448919 C 39.424971 35.058928 50.815414 H 38.866345 35.659045 50.111647 C 39.706160 35.561792 52.096882 H 39.370888 36.551449 52.377332 C 40.432443 34.778669 53.010102 H 40.653662 35.163346 53.996221 C 40.886061 33.500465 52.639472 H 41.458969 32.913094 53.343491 C 43.188132 30.198668 50.427338 O 43.711297 29.950832 49.341101 N 43.029133 29.265576 51.370680 H 42.590395 29.564292 52.239176 C 43.567769 27.904434 51.316602 H 44.652655 27.999115 51.329717 C 43.130718 27.171668 52.590737 H 42.043063 27.094210 52.621304 H 43.563012 26.171089 52.610627 H 43.469691 27.710842 53.473726 C 43.138090 27.096940 50.065029 O 41.993771 27.257144 49.615651 N 44.003461 26.188337 49.555676 C 45.394306 26.033873 49.973132 H 45.434794 25.663741 50.997699 H 45.928913 26.982132 49.896674 C 46.039768 25.018578 49.033613 H 46.743657 24.373762 49.559258 H 46.543468 25.542076 48.225938 C 44.857689 24.233670 48.479822 H 44.628076 23.408351 49.150775 H 45.060276 23.844878 47.485403 C 43.711147 25.249905 48.470149 H 43.746632 25.809723 47.535113 C 42.358732 24.532130 48.568531 O 41.779437 24.378064 49.645369 N 42.095661 29.445324 46.980065 H 42.352540 29.500157 47.959504 C 43.115047 29.850853 45.993382 H 44.107438 29.965307 46.423071 H 43.268116 29.146460 45.177883 C 42.829278 31.188176 45.287566 O 43.771196 31.903508 44.953229 N 41.559199 31.505892 45.011278 H 40.869891 30.826419 45.295945 C 41.094081 32.753138 44.384204 H 41.399061 32.749579 43.338509 C 39.557206 32.857301 44.449461 H 39.244635 32.814719 45.493276 H 39.265474 33.834597 44.061488 C 38.785826 31.798413 43.655184 O 37.550059 31.714725 43.797992 O 39.373939 31.048421 42.842415 C 41.725985 33.982339 45.055381 O 41.974106 33.973791 46.257543 N 42.006324 35.037297 44.293754 H 41.678431 35.025664 43.330126 C 42.833107 36.173373 44.729012 H 42.954868 36.158618 45.812744 C 44.228020 36.048963 44.099572 H 44.127180 36.041564 43.013796 H 44.825246 36.916766 44.383552 O 44.909343 34.872359 44.509347 H 44.276232 34.145372 44.620436 C 42.209487 37.526778 44.354349 O 42.022925 37.833019 43.172901 N 41.908406 38.351284 45.361700 H 42.085858 38.039309 46.313122 C 41.222065 39.642416 45.222850 H 41.034479 39.827030 44.168056 C 39.870800 39.582017 45.951899 H 40.054831 39.515948 47.023905 H 39.325641 40.507330 45.762015 C 38.984028 38.433779 45.555601 N 38.140150 37.742976 46.425957 C 37.564103 36.796204 45.666753 H 36.840127 36.075331 46.012523 N 37.984044 36.861075 44.394959 H 37.675322 36.240574 43.659528 C 38.880497 37.898789 44.304547 H 39.422544 38.224760 43.431794 C 42.062429 40.817052 45.748301 O 42.874241 40.636158 46.658787 N 41.840975 42.013876 45.192646 H 41.101998 42.080099 44.506590 C 42.628529 43.228763 45.443619 H 43.198820 43.108449 46.366061 C 43.631094 43.426628 44.292788 H 43.083663 43.531041 43.355452 H 44.171460 44.360950 44.458365 C 44.640254 42.297416 44.161087 C 44.363955 41.186615 43.338838 H 43.447500 41.152454 42.767490 C 45.255001 40.099073 43.294112 H 45.017509 39.237607 42.686618 C 46.434339 40.123755 44.060426 H 47.107950 39.279186 44.043111 C 46.725516 41.241450 44.863086 H 47.622630 41.263939 45.463646 C 45.828667 42.324437 44.915038 H 46.039023 43.170277 45.554832 C 41.720199 44.455083 45.627521 O 40.711845 44.594157 44.932193 N 52.969252 43.410117 41.615062 H 53.247920 44.230466 41.102076 C 53.761265 42.179068 41.494907 H 53.066120 41.364022 41.283204 C 54.741672 42.274479 40.309824 H 55.191139 41.289912 40.169252 H 54.178796 42.493548 39.405190 C 55.863669 43.292152 40.434210 C 57.027899 42.980395 41.164117 H 57.114320 42.029462 41.672482 C 58.077189 43.912297 41.256405 H 58.951606 43.678867 41.848814 C 57.975143 45.154612 40.606078 H 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48.048003 33.792215 48.131738 N 49.406030 34.770357 46.649297 H 49.837643 35.629949 46.328849 C 49.722658 33.524306 45.948810 H 48.782739 33.075942 45.626791 C 50.556438 33.807803 44.688493 H 51.366767 34.492409 44.940615 H 51.008277 32.861794 44.388290 C 49.815558 34.347836 43.466440 C 48.558128 34.986976 43.555859 H 48.054504 35.123634 44.500414 C 47.906479 35.446714 42.397729 H 46.933906 35.911120 42.484661 C 48.503583 35.279917 41.138011 H 47.989072 35.614312 40.249069 C 49.756929 34.653862 41.039662 H 50.211400 34.506526 40.070735 C 50.402870 34.181608 42.196346 H 51.354173 33.678282 42.103908 C 50.386459 32.491762 46.883018 O 50.144930 31.300366 46.723602 N 51.169777 32.923908 47.880397 H 51.319836 33.923906 47.941787 C 51.692665 32.098490 48.979575 H 52.354431 31.290750 48.665803 H 52.272123 32.643540 49.724925 C 50.557701 31.426837 49.760218 O 50.573714 30.209586 49.948853 N 49.553470 32.191535 50.195206 H 49.613014 33.187056 49.992159 C 48.327572 31.629813 50.783294 H 48.608396 31.085846 51.683713 C 47.340232 32.730162 51.192340 H 47.150693 33.413357 50.367467 H 46.385397 32.270678 51.454122 C 47.817200 33.515200 52.388718 N 47.760521 33.014314 53.697410 H 47.341559 32.182185 54.046700 C 48.228430 33.976901 54.573846 H 48.369379 33.882760 55.657493 N 48.672876 35.034515 53.814908 C 48.357001 34.793123 52.473181 H 48.571842 35.536974 51.691024 C 47.653335 30.596948 49.867348 O 47.322730 29.500758 50.331338 N 47.491055 30.927811 48.580704 H 47.753635 31.874576 48.312690 C 46.962056 30.036684 47.547812 H 45.966566 29.723637 47.868654 C 46.813841 30.816019 46.233354 H 46.295764 30.200825 45.497340 H 46.236992 31.728008 46.399163 H 47.790062 31.074583 45.831960 C 47.777931 28.741837 47.360509 O 47.189608 27.712338 47.041973 N 49.106687 28.750426 47.546085 H 49.543781 29.653559 47.697691 C 49.930492 27.524512 47.572489 H 49.744642 26.959565 46.658735 C 51.442206 27.822016 47.644207 H 51.661159 28.382980 48.551665 H 51.961278 26.866284 47.726568 C 52.061110 28.563721 46.451275 H 51.728646 29.597196 46.451307 H 53.139640 28.593873 46.612806 S 51.779908 27.852785 44.807359 C 50.368990 28.860207 44.282844 H 49.507616 28.657574 44.916512 H 50.625424 29.917586 44.356987 H 50.114541 28.623119 43.251873 C 49.554760 26.597223 48.739309 O 49.648268 25.378247 48.595210 N 49.182002 27.166846 49.893230 H 49.041045 28.169966 49.863838 C 48.832477 26.446575 51.128467 H 47.768608 26.417766 51.351557 H 49.119652 25.396803 51.143087 C 49.473516 27.041615 52.388519 O 49.238936 26.525821 53.482730 N 50.281534 28.102138 52.258917 H 50.392112 28.503934 51.337768 C 51.003600 28.735543 53.368976 H 51.413336 27.952124 54.010025 C 52.161562 29.597144 52.817670 H 51.733527 30.447168 52.286418 H 52.729815 29.995446 53.660069 C 53.143023 28.874544 51.873278 H 52.599107 28.469058 51.019450 C 54.182005 29.869554 51.340533 H 53.681649 30.674957 50.803491 H 54.757112 30.293355 52.164943 H 54.860920 29.360594 50.655830 C 53.869831 27.726975 52.580943 H 54.440898 28.110172 53.427387 H 53.157034 26.984964 52.935912 H 54.543856 27.243531 51.878151 C 50.083218 29.598305 54.245475 O 48.996145 30.003057 53.823408 N 50.556548 29.927411 55.445908 H 51.419641 29.486598 55.744153 C 49.953251 30.893209 56.364747 H 49.351635 31.577898 55.771043 C 49.046313 30.151393 57.370152 H 49.426316 29.143843 57.547960 H 49.059686 30.666663 58.324339 C 47.584300 30.073105 56.908027 H 47.518359 29.429121 56.030362 H 46.988813 29.627570 57.703213 C 47.004440 31.449614 56.582635 O 47.334803 32.434267 57.285696 O 46.269932 31.569162 55.576176 C 51.004888 31.790027 57.049803 O 52.200943 31.682847 56.773527 N 50.560469 32.743324 57.879128 H 49.566317 32.766661 58.082037 C 51.395942 33.842583 58.379830 H 51.789935 34.345538 57.502150 C 50.554977 34.855390 59.184167 H 49.936607 34.328994 59.910931 H 51.228722 35.509721 59.741723 C 49.696065 35.747090 58.316796 N 48.530626 36.431168 58.691931 H 48.069662 36.443013 59.569514 C 48.003601 37.084846 57.578876 H 47.105482 37.739456 57.517768 N 48.874344 36.863311 56.548129 C 49.901138 36.036469 56.975512 H 50.696279 35.750928 56.278793 C 52.641083 33.431512 59.180873 O 52.612154 32.527209 60.017207 N 53.716870 34.186381 58.969139 H 53.595057 34.987818 58.358376 C 54.953754 34.173138 59.752772 H 54.983309 33.294251 60.398664 C 56.148929 34.103896 58.789614 H 56.009824 33.253281 58.122508 H 56.191765 35.013848 58.189727 O 57.373247 33.941297 59.478468 H 58.017484 33.530553 58.858071 C 55.025736 35.431233 60.635777 O 54.286871 36.396384 60.418484 N 55.921443 35.437089 61.622727 H 56.523845 34.624385 61.723060 C 56.192447 36.573301 62.508800 H 55.568659 37.424455 62.226473 C 55.847864 36.175069 63.959870 H 56.318591 35.219232 64.196168 H 56.237759 36.926079 64.647072 C 54.331810 36.078993 64.191597 H 53.895795 37.068501 64.056669 H 53.896821 35.405267 63.452817 C 53.958526 35.569499 65.585442 O 54.699672 35.662369 66.564081 N 52.779770 35.009560 65.753926 H 52.628174 34.540508 66.639583 H 52.131489 34.886618 64.979537 C 57.645814 37.060043 62.365511 O 58.101717 37.871541 63.170157 N 60.595805 37.927648 56.130637 H 60.872587 37.747017 57.091203 C 60.098732 36.823037 55.307105 H 60.791679 36.695819 54.473114 C 60.128322 35.545451 56.144927 H 61.085283 35.459961 56.661018 H 59.314279 35.550770 56.868880 H 60.017835 34.685193 55.492290 C 58.698433 37.104490 54.717963 O 57.873309 37.788074 55.325418 N 58.422171 36.574036 53.523820 H 59.076926 35.871716 53.191390 C 57.235165 36.826750 52.695553 H 57.270933 37.869253 52.375311 C 57.311781 35.918285 51.450456 H 58.249075 36.123757 50.930131 H 57.334074 34.881144 51.785953 C 56.146382 36.046237 50.448643 H 55.214963 35.751342 50.933946 C 55.991023 37.475302 49.917301 H 55.631455 38.121976 50.714930 H 56.947359 37.848976 49.554638 H 55.265403 37.497575 49.106263 C 56.391897 35.087780 49.277269 H 56.459329 34.065631 49.650208 H 55.568157 35.152823 48.566170 H 57.322125 35.338985 48.770481 C 55.908101 36.656852 53.443236 O 54.986949 37.442930 53.225811 N 55.768274 35.629018 54.285869 H 56.555364 35.002439 54.422296 C 54.504188 35.361671 54.984084 H 53.691339 35.597950 54.298822 C 54.361134 33.868216 55.313167 H 55.137542 33.566658 56.013897 H 53.398371 33.711920 55.795227 C 54.424594 32.971128 54.065288 H 55.451661 32.970420 53.696587 H 54.198036 31.949075 54.371606 S 53.334062 33.404999 52.674921 C 51.711111 33.271571 53.468153 H 51.604428 32.294357 53.937929 H 51.598365 34.047515 54.222963 H 50.929553 33.399065 52.717332 C 54.256674 36.257840 56.210209 O 53.176395 36.167323 56.792885 N 55.176834 37.150266 56.592339 H 56.049101 37.198872 56.074480 C 54.866081 38.295495 57.455818 H 54.160146 37.985702 58.227205 C 56.147990 38.744025 58.167971 H 56.551148 37.924989 58.765732 H 56.904059 39.064484 57.450936 H 55.923015 39.578443 58.832651 C 54.252356 39.421745 56.584473 O 54.919126 39.872616 55.647678 N 52.994304 39.856188 56.811055 C 52.161206 39.495490 57.951069 H 52.639799 39.784940 58.887366 H 51.963697 38.422427 57.941414 C 50.847852 40.254560 57.776245 H 50.928871 41.248119 58.220705 H 50.004014 39.707256 58.197924 C 50.753259 40.369173 56.257705 H 50.055365 41.146706 55.949485 H 50.427702 39.413314 55.850425 C 52.211625 40.640120 55.844438 H 52.370649 40.259256 54.835169 C 52.554314 42.146026 55.840982 O 51.670900 42.980793 55.661347 N 53.829990 42.518048 55.993232 H 54.537335 41.790731 56.021867 C 54.275207 43.912391 56.171053 H 53.404292 44.565843 56.243269 C 55.053743 44.086917 57.498440 H 55.960301 43.483605 57.457053 C 55.462260 45.564915 57.661947 H 54.575818 46.194582 57.748349 H 56.079058 45.689380 58.551664 H 56.058621 45.899807 56.813686 C 54.196453 43.603727 58.695723 H 53.245481 44.135320 58.694191 H 53.986354 42.540251 58.578251 C 54.849074 43.775940 60.071728 H 54.913314 44.829641 60.333793 H 54.242593 43.273126 60.824819 H 55.848814 43.345477 60.065541 C 55.072603 44.361162 54.942918 O 56.224952 43.978748 54.746131 N 63.536358 41.583358 44.649823 H 63.901834 41.229844 43.774828 C 62.795519 40.647921 45.489523 H 63.055410 40.840771 46.532864 C 61.292434 40.909182 45.310089 H 61.057384 41.893660 45.715309 H 61.060152 40.927157 44.244124 C 60.404955 39.877781 45.981584 C 60.208355 39.910499 47.375540 H 60.660182 40.686093 47.978746 C 59.424216 38.923378 47.997374 H 59.275407 38.951377 49.068659 C 58.837176 37.902597 47.229635 H 58.236029 37.144629 47.707986 C 59.028387 37.868558 45.838524 H 58.570037 37.084404 45.253237 C 59.812576 38.854185 45.215090 H 59.964251 38.814290 44.146286 C 63.149230 39.184485 45.171143 O 63.243705 38.795104 44.000214 Zn 48.405003 36.959877 54.584514 C 45.622526 39.113803 53.900233 H 45.585047 38.728835 52.859638 H 44.692362 38.831895 54.408027 S 47.222872 39.059826 54.885080 C 46.141660 40.486858 54.076858 H 45.701424 41.099819 54.895201 C 46.719552 41.261903 52.968271 H 47.318063 40.573544 52.308481 H 45.880150 41.523967 52.279663 S 47.633885 42.770453 53.506584 O 47.947904 42.637643 54.943295 O 46.806833 43.900238 53.108499 C 49.049216 42.713376 52.644331 C 49.541653 43.896943 52.055632 C 50.735447 43.894535 51.315742 H 51.090232 44.803998 50.855475 H 48.991549 44.820663 52.181341 C 49.808541 41.528466 52.516547 H 49.474123 40.611010 52.982369 C 51.006361 41.527779 51.779422 H 51.584515 40.625361 51.684281 C 51.464698 42.708268 51.173424 O 52.629068 42.724323 50.445399 C 53.773961 42.109807 50.893204 C 54.170894 42.208412 52.237762 H 53.559058 42.743295 52.949312 C 55.374004 41.615465 52.654841 H 55.686148 41.699646 53.685172 C 56.187163 40.935805 51.732857 H 57.122248 40.503014 52.064878 C 55.784040 40.831288 50.390008 H 56.414042 40.318196 49.677972 C 54.567822 41.404782 49.975757 H 54.246516 41.330760 48.948467 O 46.242903 36.204410 54.973665 H 45.614886 35.931904 54.305736 H 46.174907 35.599906 55.722353 O 57.509346 40.464257 55.044721 H 56.562829 40.311014 55.202542 H 57.881056 39.579844 55.194013 O 45.230120 36.868887 63.040139 H 44.632351 36.107572 62.889922 H 45.543144 36.684519 63.948533 O 45.757197 34.552001 57.054419 H 46.413807 33.847088 57.253972 H 45.017924 34.018754 56.702533 O 44.209758 34.901368 53.695014 H 44.097733 34.671260 52.748648 H 43.554352 35.621432 53.822488 O 47.830223 40.867947 60.794227 H 48.191975 40.154609 61.330140 H 48.610636 41.446365 60.663063 O 50.225347 34.684020 64.396299 H 49.952748 33.940039 63.831783 H 49.498069 34.729736 65.048035 O 42.622036 36.958524 54.451285 H 42.847207 36.983057 55.393600 H 41.868636 37.580329 54.382611 O 41.815323 35.058775 58.370574 H 42.400737 35.534756 57.748812 H 41.329818 34.429715 57.797699 O 44.079442 32.983768 55.613823 H 44.906180 32.456950 55.503453 H 44.103273 33.595848 54.847742 O 45.988131 34.283150 60.491572 H 45.091384 33.973749 60.240866 H 45.945588 35.239017 60.286787 O 47.924860 32.587037 59.766017 H 47.212437 33.168608 60.100711 H 47.659920 32.490248 58.818684 O 46.740572 28.726726 52.941198 H 47.539234 29.132217 53.330659 H 46.849263 28.925137 51.992666 O 52.213653 38.087174 60.880391 H 51.832493 37.594707 61.636890 H 53.007344 37.560527 60.673026 O 44.792726 29.672988 54.651151 H 45.413043 29.289529 54.003972 H 45.324134 30.415096 55.026497 O 42.185191 31.400786 56.653374 H 42.867642 31.994357 56.269616 H 42.620326 31.078663 57.463236 O 52.213106 40.741480 61.609779 H 52.100581 39.813454 61.317170 H 53.185084 40.852261 61.504667 O 49.144915 38.064620 65.784978 H 48.652636 37.811263 64.975110 H 49.979418 38.416714 65.416076 O 42.242543 30.262394 54.022953 H 41.902813 30.621858 54.856965 H 43.166738 30.045795 54.257536 O 49.453438 32.561351 62.801531 H 48.766745 32.127616 63.351849 H 49.519385 31.930306 62.058191 O 46.176699 36.982634 60.458271 H 45.933613 37.884340 60.152222 H 45.853843 36.994345 61.379466 O 52.274311 32.635533 62.685763 H 51.316354 32.784115 62.724006 H 52.434843 32.555777 61.723452 O 47.531955 34.581778 62.681961 H 48.260337 33.964394 62.502658 H 46.971579 34.494839 61.882749 O 54.199407 29.841484 56.377722 H 55.045494 30.266411 56.138756 H 53.615397 30.596683 56.582790 O 43.727226 36.549717 57.092250 H 44.496554 35.953458 57.110064 H 44.024686 37.308607 57.605697 O 56.694393 30.878361 55.871740 H 56.891981 31.812029 55.654883 H 57.550087 30.454737 55.684949 O 45.508276 39.503702 59.907547 H 44.725105 39.936908 60.295140 H 46.224402 40.137958 60.085098 O 45.823253 33.250544 64.372917 H 46.395020 33.861767 63.865113 H 46.348746 32.422624 64.319302 O 48.034411 37.239457 63.450295 H 47.146425 37.534902 63.213549 H 48.008367 36.296513 63.210967 O 44.155065 27.669392 56.533343 H 44.148725 28.531962 56.084552 H 44.736868 27.153294 55.943621 O 52.458471 27.802460 56.428477 H 53.020047 27.103566 56.028411 H 53.095152 28.540639 56.516916 O 57.589412 33.111808 62.612031 H 57.905093 32.426167 61.994792 H 56.660510 32.846756 62.777035 O 51.192443 29.325181 62.652496 H 51.951312 29.026863 62.109414 H 50.580092 29.679020 61.984987 O 56.901990 30.808746 58.682592 H 56.534836 30.651184 57.797950 H 57.670664 31.373421 58.470668 O 42.959479 38.474730 63.218071 H 42.521865 37.740497 63.703361 H 43.879841 38.161014 63.188585 O 49.288556 30.605267 60.903317 H 48.695344 29.831471 60.779053 H 48.777705 31.316743 60.450560 O 51.343034 36.801808 63.061335 H 51.411731 37.485502 63.754429 H 50.817142 36.104721 63.491411 O 43.453462 33.498367 59.889168 H 42.878960 34.102001 59.375069 H 42.901705 33.302816 60.674733 O 45.816245 26.516537 54.669113 H 46.183313 27.169875 54.049994 H 46.618512 26.076289 55.018969 O 47.709145 28.462586 60.486979 H 47.039070 28.145305 59.838674 H 48.412243 27.781975 60.403075 O 51.673167 30.018375 59.639330 H 52.111204 30.888340 59.589703 H 50.775129 30.248806 59.926300 O 51.536077 30.853703 64.848501 H 51.435218 30.246503 64.085017 H 51.950217 31.622278 64.422869 O 54.996874 32.508331 63.003242 H 54.999932 31.783473 63.659282 H 54.042073 32.658299 62.879402 O 58.420232 30.976926 61.017020 H 59.134866 31.011322 60.352102 H 57.643496 30.868551 60.442968 O 54.797987 30.598366 64.904778 H 54.224337 29.811204 64.989518 H 54.640964 31.078490 65.743703 O 53.265511 28.418858 61.050827 H 52.727873 28.900103 60.385231 H 54.169094 28.505028 60.679169 O 55.674062 28.606449 59.868065 H 55.809597 28.237881 58.968032 H 56.042541 29.498430 59.755547 784 ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 6. 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51.962455 38.417835 57.951417 C 50.841192 40.245185 57.768339 H 50.915003 41.240772 58.209568 H 49.996120 39.696495 58.185708 C 50.758206 40.353417 56.248465 H 50.059416 41.126521 55.931176 H 50.441157 39.394180 55.842052 C 52.218656 40.630008 55.846804 H 52.387493 40.249582 54.838936 C 52.556907 42.136936 55.846231 O 51.670261 42.969908 55.674893 N 53.832542 42.511782 55.991701 H 54.541970 41.786301 56.017429 C 54.274853 43.907341 56.168655 H 53.402726 44.559208 56.240337 C 55.052751 44.084314 57.496125 H 55.960098 43.482133 57.455619 C 55.459384 45.562966 57.658492 H 54.572161 46.191650 57.744077 H 56.075694 45.688966 58.548337 H 56.055685 45.897824 56.810171 C 54.195653 43.601281 58.693626 H 53.244210 44.132053 58.691500 H 53.986519 42.537535 58.576948 C 54.847787 43.775084 60.069665 H 54.911076 44.829046 60.330930 H 54.241510 43.272366 60.822986 H 55.847880 43.345407 60.064099 C 55.071583 44.357249 54.940432 O 56.222392 43.971553 54.741130 N 63.511056 41.583788 44.641998 H 63.873507 41.231042 43.765416 C 62.782724 40.644399 45.488236 H 63.047390 40.841385 46.529598 C 61.276471 40.893117 45.317362 H 61.036899 41.877678 45.719500 H 61.036919 40.904276 44.252909 C 60.401321 39.857995 45.999499 C 60.202104 39.904072 47.392680 H 60.642198 40.692728 47.987552 C 59.431031 38.913165 48.024789 H 59.279678 38.951341 49.095273 C 58.860405 37.874753 47.268609 H 58.270367 37.113580 47.755732 C 59.053728 37.827622 45.878187 H 58.607418 37.030260 45.301619 C 59.824159 38.817440 45.244209 H 59.977640 38.767547 44.176072 C 63.145385 39.183088 45.170731 O 63.241305 38.793382 44.000025 Zn 48.495483 36.986322 54.693913 C 45.686216 39.041228 53.838523 H 45.696986 38.644507 52.800015 H 44.717068 38.761704 54.275318 S 47.197468 39.031806 54.914968 C 46.156986 40.429705 54.000161 H 45.684481 41.045239 54.796399 C 46.754123 41.193573 52.894857 H 47.333553 40.493733 52.216375 H 45.912367 41.459701 52.209639 S 47.635752 42.711112 53.440849 O 47.960730 42.583072 54.882836 O 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57.668522 31.378630 58.470764 O 42.957027 38.476300 63.219296 H 42.518371 37.741625 63.702899 H 43.877193 38.161493 63.190331 O 49.279669 30.620135 60.892104 H 48.686955 29.845312 60.771115 H 48.772564 31.327960 60.430307 O 51.340743 36.802698 63.060676 H 51.410769 37.486229 63.753848 H 50.815420 36.105683 63.491769 O 43.461176 33.495955 59.892638 H 42.888628 34.101190 59.377869 H 42.907468 33.301725 60.677024 O 45.818875 26.517440 54.666934 H 46.188512 27.172630 54.051530 H 46.619716 26.075956 55.018531 O 47.710761 28.467149 60.484470 H 47.040075 28.148739 59.837335 H 48.413259 27.785860 60.401617 O 51.663171 29.994614 59.645644 H 52.118269 30.856409 59.610360 H 50.765941 30.238851 59.923416 O 51.534848 30.849345 64.850530 H 51.433610 30.242005 64.087320 H 51.949737 31.617638 64.424034 O 55.003834 32.511999 63.020657 H 55.005731 31.783602 63.672989 H 54.049579 32.668888 62.903681 O 58.419399 30.973776 61.016291 H 59.134829 31.008813 60.352233 H 57.643548 30.864378 60.441215 O 54.799105 30.595452 64.909598 H 54.225414 29.808131 64.993609 H 54.640862 31.075667 65.748361 O 53.272477 28.417293 61.058627 H 52.728982 28.887383 60.389959 H 54.174560 28.507648 60.684136 O 55.675161 28.610736 59.866452 H 55.810649 28.239666 58.967438 H 56.041737 29.503164 59.750955 784 ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 7. 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48.121063 38.441878 38.296618 C 48.265822 38.589666 39.692096 H 48.993917 38.009657 40.239627 C 47.458216 39.497653 40.398110 H 47.574714 39.610903 41.466559 C 46.488218 40.253263 39.719766 H 45.860862 40.943428 40.269399 C 46.325053 40.095017 38.332892 H 45.561661 40.661140 37.819574 C 47.140018 39.195301 37.621985 H 47.003018 39.088801 36.556463 C 51.378589 36.558606 37.161352 O 51.756841 35.635449 37.874930 N 56.738628 31.235122 42.218305 H 56.037712 31.874362 41.863218 C 56.283404 30.009727 42.884997 H 56.844548 29.919963 43.815052 C 54.800880 30.146392 43.266146 H 54.231895 30.504121 42.406301 H 54.416906 29.157924 43.524341 C 54.553745 31.037394 44.452594 C 53.799050 32.161538 44.467520 H 53.275652 32.556398 43.607058 N 53.809219 32.713683 45.738876 H 53.316630 33.552982 46.030710 C 54.598626 31.982061 46.597428 C 54.941464 32.144369 47.946697 H 54.533604 32.970328 48.509130 C 55.820608 31.228012 48.546549 H 56.110714 31.350170 49.581342 C 56.319663 30.148454 47.797357 H 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45.223041 40.847424 47.836006 H 45.776129 42.518802 47.965177 C 43.576683 40.857087 50.087171 O 43.672713 40.891203 51.313246 N 43.067893 39.799706 49.444727 H 43.004363 39.868815 48.433777 C 42.947564 38.475323 50.071225 H 43.831462 38.343782 50.700791 C 41.731972 38.397129 51.021965 H 41.655186 37.373278 51.387004 H 41.965719 39.006354 51.895819 C 40.365306 38.826957 50.520942 N 39.577823 39.765375 51.141895 H 39.832783 40.332013 51.948645 C 38.398045 39.800980 50.508353 H 37.596908 40.468996 50.796418 N 38.349587 38.898914 49.504067 C 39.610666 38.276551 49.514170 H 39.916388 37.470401 48.867776 C 42.950849 37.284458 49.085083 O 42.221476 37.260804 48.085249 N 43.713817 36.243463 49.431635 H 44.438227 36.420454 50.129722 C 43.589159 34.876378 48.919916 H 42.640010 34.793887 48.396363 C 44.727222 34.609521 47.934259 H 44.614454 33.624509 47.479808 H 44.719138 35.363193 47.149519 H 45.673655 34.655668 48.468092 C 43.557792 33.835096 50.052527 O 43.956107 34.120027 51.182613 N 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45.394804 26.034657 49.971971 H 45.432975 25.664946 50.996776 H 45.930584 26.982319 49.896022 C 46.040532 25.018076 49.034131 H 46.743622 24.373479 49.561094 H 46.545245 25.540522 48.226436 C 44.858432 24.233286 48.480066 H 44.627856 23.408695 49.151554 H 45.061691 23.843383 47.486238 C 43.712248 25.249948 48.468309 H 43.748012 25.807963 47.532233 C 42.359369 24.532876 48.568007 O 41.780461 24.379909 49.645239 N 42.095700 29.444839 46.980667 H 42.352439 29.499058 47.960156 C 43.114907 29.850979 45.994235 H 44.107006 29.965921 46.423980 H 43.268410 29.146970 45.178515 C 42.828642 31.188337 45.289021 O 43.770190 31.902720 44.951717 N 41.558267 31.507374 45.016362 H 40.868625 30.829080 45.302955 C 41.094065 32.754612 44.389393 H 41.400078 32.750800 43.343946 C 39.557083 32.858462 44.452228 H 39.242975 32.816139 45.495582 H 39.265850 33.835649 44.063621 C 38.786866 31.799116 43.656872 O 37.550917 31.715389 43.798259 O 39.375642 31.048939 42.844626 C 41.726844 33.983530 45.060884 O 41.978078 33.975207 46.262832 N 42.005322 35.038214 44.298241 H 41.676020 35.025986 43.335050 C 42.833639 36.173964 44.731058 H 42.958118 36.159691 45.814474 C 44.226818 36.048920 44.097916 H 44.123043 36.041445 43.012427 H 44.825149 36.916521 44.380171 O 44.908814 34.872098 44.505916 H 44.275869 34.145256 44.618899 C 42.209036 37.526971 44.357206 O 42.020541 37.832636 43.175866 N 41.909022 38.351539 45.364913 H 42.090264 38.041321 46.316216 C 41.222161 39.642440 45.225416 H 41.035096 39.827023 44.170476 C 39.870353 39.582077 45.953292 H 40.053503 39.516245 47.025409 H 39.325390 40.507401 45.762883 C 38.983866 38.433918 45.556205 N 38.140141 37.742376 46.426055 C 37.564015 36.796169 45.666243 H 36.840012 36.075135 46.011646 N 37.983858 36.862031 44.394462 H 37.674978 36.242183 43.658550 C 38.880272 37.899864 44.304772 H 39.422111 38.226668 43.432207 C 42.061914 40.817326 45.750991 O 42.872957 40.636794 46.662202 N 41.841021 42.013689 45.194174 H 41.102340 42.079458 44.507757 C 42.628656 43.228652 45.444180 H 43.199465 43.108809 46.366379 C 43.630390 43.426338 44.292591 H 43.082185 43.530958 43.355730 H 44.170916 44.360637 44.457789 C 44.639429 42.297170 44.159576 C 44.361619 41.185910 43.338456 H 43.443788 41.151120 42.769354 C 45.253186 40.098889 43.291706 H 45.014690 39.237142 42.685005 C 46.434568 40.124554 44.054809 H 47.108715 39.280440 44.035718 C 46.727190 41.242697 44.856310 H 47.626071 41.266048 45.454094 C 45.829819 42.325155 44.910379 H 46.041514 43.171472 45.549116 C 41.720182 44.454879 45.627784 O 40.711912 44.593808 44.932290 N 52.968784 43.409417 41.614620 H 53.247616 44.229343 41.101028 C 53.760677 42.178078 41.495727 H 53.065666 41.362814 41.284447 C 54.741704 42.272479 40.311096 H 55.193886 41.288707 40.173684 H 54.178906 42.487331 39.405442 C 55.860723 43.293687 40.433055 C 57.025652 42.987303 41.164093 H 57.114641 42.038054 41.675148 C 58.072325 43.922406 41.253798 H 58.947362 43.693127 41.846911 C 57.966854 45.162596 40.599950 H 58.763938 45.889131 40.685966 C 56.810081 45.468940 39.861318 H 56.718385 46.430599 39.374473 C 55.757356 44.538928 39.782082 H 54.867428 44.789679 39.222350 C 54.486238 41.778493 42.792693 O 54.823814 40.607667 42.948190 N 54.758656 42.737406 43.687222 H 54.426974 43.671833 43.486493 C 55.299566 42.501246 45.025890 H 56.055053 41.716898 44.960905 C 55.957679 43.809909 45.530226 H 56.396380 44.324967 44.673924 H 55.186065 44.463381 45.931876 C 57.071545 43.698361 46.592003 H 57.380846 44.717021 46.832679 C 56.591203 43.053620 47.892221 H 55.691619 43.558366 48.245125 H 56.381967 41.997282 47.728926 H 57.365229 43.143864 48.655526 C 58.307957 42.962867 46.056834 H 59.107346 43.017637 46.796756 H 58.078737 41.914353 45.866661 H 58.650248 43.432362 45.134394 C 54.179357 41.960459 45.929139 O 54.281701 40.830921 46.397706 N 53.096262 42.724340 46.113567 H 53.092863 43.624512 45.633626 C 51.936909 42.365374 46.960827 H 52.298811 42.326875 47.986270 C 50.823228 43.441653 46.901352 H 50.552836 43.596508 45.854694 C 49.556326 43.031713 47.674380 H 48.834316 43.848667 47.667186 H 49.088098 42.165529 47.207593 H 49.807817 42.788320 48.706477 C 51.332164 44.779189 47.467490 H 51.628486 44.658439 48.508759 H 52.188094 45.139605 46.899991 H 50.541375 45.526651 47.408732 C 51.380988 40.971724 46.623679 O 51.263333 40.120716 47.507056 N 51.075141 40.720791 45.343223 H 51.202582 41.473961 44.672747 C 50.494362 39.469610 44.846657 H 49.493998 39.371576 45.273961 C 50.347968 39.571440 43.322535 H 49.873155 38.665285 42.941861 H 49.723962 40.429849 43.067150 H 51.328592 39.685559 42.859094 C 51.258193 38.196018 45.260707 O 50.632898 37.153145 45.428350 N 52.584366 38.259817 45.443425 H 53.023351 39.169262 45.363763 C 53.410590 37.119927 45.857806 H 53.322581 36.342522 45.096966 C 54.877860 37.566507 45.921849 H 55.011599 38.317513 46.701754 H 55.511284 36.707942 46.150102 H 55.183079 37.989976 44.963963 C 52.944091 36.484702 47.182288 O 52.899070 35.261479 47.288254 N 52.603574 37.311025 48.175187 H 52.635454 38.298504 47.955191 C 52.095607 36.903830 49.492457 H 52.802279 36.214747 49.960127 C 51.984832 38.168756 50.359501 H 52.971359 38.627105 50.448935 H 51.327567 38.885596 49.864904 C 51.435428 37.931638 51.754853 N 52.216399 37.754268 52.896103 H 53.214014 37.760515 52.965590 C 51.386624 37.520944 53.977117 H 51.702947 37.336145 55.010299 N 50.093179 37.589800 53.528641 C 50.105321 37.844248 52.158468 H 49.210448 38.004502 51.508568 C 50.751999 36.154749 49.397632 O 50.604631 35.059248 49.938464 N 49.775659 36.740222 48.701362 H 49.963626 37.643383 48.294036 C 48.457958 36.145787 48.459341 H 48.003930 35.905306 49.420579 C 47.549343 37.162239 47.749602 H 47.961597 37.397532 46.767047 H 46.567103 36.718938 47.604502 C 47.380485 38.474553 48.546649 H 48.319297 39.037889 48.465775 H 46.618918 39.058575 48.017286 C 46.962127 38.320294 50.009148 O 47.524414 39.028850 50.907065 O 46.089053 37.496715 50.361465 C 48.573137 34.824148 47.681851 O 48.002022 33.809399 48.079125 N 49.377073 34.783718 46.614949 H 49.818896 35.639612 46.298722 C 49.698828 33.530631 45.928280 H 48.760671 33.077528 45.607578 C 50.534417 33.803622 44.667184 H 51.348040 34.485196 44.917021 H 50.981217 32.853932 44.371053 C 49.796702 34.343089 43.442760 C 48.531615 34.968211 43.525574 H 48.017915 35.093617 44.466290 C 47.884748 35.428676 42.365113 H 46.906917 35.882830 42.447095 C 48.493710 35.275884 41.109408 H 47.982994 35.610705 40.218498 C 49.753662 34.662275 41.017412 H 50.216643 34.524074 40.051230 C 50.395173 34.189657 42.176407 H 51.351736 33.695594 42.088859 C 50.359830 32.506332 46.875434 O 50.135297 31.311801 46.714453 N 51.120667 32.948786 47.885654 H 51.257502 33.950428 47.947027 C 51.632568 32.135855 48.999471 H 52.294438 31.322599 48.700451 H 52.209142 32.688312 49.741574 C 50.490238 31.477563 49.781952 O 50.504709 30.261918 49.981934 N 49.483277 32.248966 50.202998 H 49.552217 33.243586 49.997731 C 48.244202 31.695708 50.775010 H 48.502898 31.176699 51.697014 C 47.231870 32.797306 51.127455 H 47.070166 33.466273 50.286433 H 46.270899 32.331915 51.353219 C 47.637721 33.611248 52.337148 N 47.580332 33.129888 53.647906 H 47.170153 32.293753 54.012701 C 47.988290 34.128535 54.509870 H 48.097510 34.048005 55.597092 N 48.354736 35.212547 53.754372 C 48.112425 34.913802 52.412059 H 48.267324 35.651977 51.615427 C 47.605842 30.634424 49.863487 O 47.291691 29.536619 50.335680 N 47.457857 30.945476 48.569912 H 47.710246 31.892916 48.294571 C 46.948038 30.038890 47.540589 H 45.952608 29.719985 47.855325 C 46.805049 30.805767 46.218229 H 46.296709 30.180838 45.483620 H 46.221342 31.715557 46.371641 H 47.782728 31.067402 45.822391 C 47.774773 28.748544 47.369396 O 47.196571 27.713428 47.049839 N 49.101584 28.766770 47.566774 H 49.530828 29.673509 47.718980 C 49.934225 27.546641 47.602047 H 49.767036 26.982212 46.684465 C 51.441776 27.857706 47.699206 H 51.637539 28.434873 48.601892 H 51.967405 26.907929 47.806312 C 52.076950 28.586272 46.506727 H 51.735822 29.616747 46.484133 H 53.152009 28.628015 46.687593 S 51.831359 27.847054 44.869512 C 50.421713 28.835102 44.306123 H 49.555055 28.645595 44.936768 H 50.673693 29.894970 44.356639 H 50.178086 28.571059 43.279007 C 49.548912 26.612801 48.760309 O 49.650283 25.394154 48.613528 N 49.161921 27.179661 49.910993 H 49.015901 28.182178 49.880849 C 48.818600 26.459124 51.147431 H 47.756152 26.431902 51.377672 H 49.105119 25.408992 51.159825 C 49.469721 27.053849 52.402563 O 49.253277 26.530078 53.496716 N 50.266121 28.122832 52.268689 H 50.357149 28.534971 51.349985 C 50.995829 28.757264 53.372846 H 51.403781 27.974700 54.015994 C 52.155872 29.611211 52.814993 H 51.730308 30.461573 52.282190 H 52.727823 30.009610 53.654735 C 53.131134 28.880928 51.870397 H 52.582334 28.473523 51.020621 C 54.169425 29.872036 51.329383 H 53.668004 30.675681 50.790386 H 54.748057 30.298936 52.149730 H 54.845083 29.358668 50.644780 C 53.858282 27.734444 52.580176 H 54.433422 28.119759 53.422919 H 53.144724 26.996019 52.941221 H 54.528889 27.245851 51.877308 C 50.082831 29.629873 54.246495 O 49.008783 30.058564 53.815206 N 50.550035 29.938018 55.455195 H 51.402828 29.478293 55.754928 C 49.952819 30.896977 56.386127 H 49.371654 31.607465 55.800739 C 49.018096 30.146506 57.359229 H 49.396003 29.138868 57.541043 H 49.001512 30.653556 58.316890 C 47.569848 30.066785 56.854441 H 47.530469 29.430438 55.969879 H 46.954614 29.610111 57.628039 C 46.989827 31.443111 56.526498 O 47.315115 32.428375 57.230164 O 46.246559 31.561544 55.526386 C 51.016637 31.756316 57.103692 O 52.208044 31.660143 56.804254 N 50.593498 32.673557 57.984081 H 49.604601 32.694484 58.212766 C 51.438072 33.762493 58.492542 H 51.815510 34.281566 57.616958 C 50.613840 34.762736 59.329413 H 50.012356 34.229034 60.064828 H 51.295727 35.420274 59.873174 C 49.733492 35.646502 58.465921 N 48.589341 36.343989 58.865005 H 48.147726 36.367615 59.756296 C 48.043684 36.987114 57.765039 H 47.153326 37.633961 57.712925 N 48.859019 36.740563 56.702507 C 49.895493 35.906652 57.113592 H 50.670250 35.598615 56.408871 C 52.702454 33.346038 59.252446 O 52.695281 32.442527 60.089514 N 53.768054 34.103314 59.004610 H 53.623984 34.901283 58.394681 C 55.008106 34.126833 59.777916 H 55.072142 33.246972 60.420139 C 56.195086 34.106475 58.804542 H 56.072182 33.267492 58.119719 H 56.213423 35.029877 58.224330 O 57.423773 33.957962 59.486368 H 58.061540 33.537085 58.865510 C 55.044167 35.387020 60.659100 O 54.282689 36.333876 60.438032 N 55.939456 35.416827 61.644667 H 56.557500 34.616377 61.749575 C 56.197003 36.566223 62.516016 H 55.568199 37.409316 62.220836 C 55.850052 36.181542 63.969890 H 56.325486 35.230776 64.217260 H 56.232867 36.941606 64.651059 C 54.333430 36.078396 64.195593 H 53.893006 37.065414 64.056874 H 53.904193 35.400963 63.456886 C 53.957595 35.569399 65.588582 O 54.698041 35.661367 66.567744 N 52.778136 35.010320 65.755168 H 52.625931 34.540460 66.640344 H 52.131775 34.885856 64.979471 C 57.647836 37.058423 62.368085 O 58.103526 37.871437 63.171128 N 60.593749 37.928100 56.131312 H 60.870694 37.747847 57.091903 C 60.093863 36.823343 55.309464 H 60.780889 36.699842 54.469987 C 60.134056 35.544204 56.144488 H 61.094518 35.461703 56.654589 H 59.324431 35.544445 56.873310 H 60.023055 34.684823 55.490726 C 58.687923 37.099872 54.731310 O 57.865729 37.782861 55.343421 N 58.403118 36.564592 53.541327 H 59.057434 35.863488 53.205242 C 57.210839 36.814370 52.720074 H 57.244216 37.856409 52.398486 C 57.280198 35.905308 51.474877 H 58.214823 36.109667 50.949307 H 57.303772 34.868225 51.810760 C 56.109254 36.034881 50.479333 H 55.179580 35.745703 50.971389 C 55.955824 37.462844 49.943550 H 55.606389 38.115040 50.741364 H 56.910385 37.830328 49.569709 H 55.222813 37.485017 49.139069 C 56.342463 35.070834 49.309915 H 56.404224 34.049428 49.685900 H 55.515494 35.139280 48.602923 H 57.271717 35.313537 48.797075 C 55.888172 36.644803 53.475513 O 54.967724 37.433469 53.264349 N 55.749520 35.614538 54.315909 H 56.536569 34.986690 54.448497 C 54.485682 35.346317 55.015297 H 53.673024 35.594253 54.334295 C 54.334904 33.850309 55.329529 H 55.123365 33.531525 56.009422 H 53.381239 33.696977 55.830065 C 54.360083 32.970713 54.067995 H 55.378638 32.965674 53.676182 H 54.130501 31.946559 54.365005 S 53.242078 33.436424 52.708777 C 51.631048 33.296615 53.526736 H 51.514142 32.298536 53.947938 H 51.551045 34.034066 54.322485 H 50.837775 33.475585 52.798094 C 54.242362 36.232186 56.249504 O 53.165747 36.131280 56.838615 N 55.160666 37.129224 56.625657 H 56.028514 37.181344 56.100707 C 54.854299 38.276372 57.487847 H 54.142699 37.972666 58.256517 C 56.137281 38.715109 58.204144 H 56.532526 37.893439 58.803531 H 56.898015 39.029613 57.489101 H 55.916634 39.551653 58.867533 C 54.254580 39.407264 56.612584 O 54.932427 39.858133 55.683830 N 52.994388 39.842720 56.823840 C 52.146501 39.484658 57.953804 H 52.609141 39.784843 58.894705 H 51.956482 38.410237 57.950016 C 50.830786 40.233622 57.753346 H 50.897236 41.229765 58.194538 H 49.983883 39.682473 58.163698 C 50.760971 40.340421 56.232564 H 50.062368 41.110786 55.908071 H 50.451617 39.379596 55.823790 C 52.224018 40.622281 55.844449 H 52.403060 40.244050 54.837459 C 52.558861 42.129973 55.850261 O 51.669679 42.962207 55.689485 N 53.834658 42.506572 55.989552 H 54.545510 41.782244 56.010702 C 54.275080 43.902897 56.166409 H 53.402208 44.553729 56.238077 C 55.052836 44.081365 57.493739 H 55.960494 43.479646 57.453682 C 55.458640 45.560387 57.655107 H 54.571060 46.188653 57.740120 H 56.074730 45.687412 58.544957 H 56.054930 45.894954 56.806660 C 54.195911 43.598864 58.691555 H 53.244188 44.129170 58.688966 H 53.987357 42.534916 58.575687 C 54.847912 43.774247 60.067467 H 54.910313 44.828478 60.327897 H 54.242067 43.271630 60.821196 H 55.848375 43.345421 60.062227 C 55.070961 44.353914 54.938077 O 56.220544 43.965729 54.736483 N 63.494365 41.583394 44.635731 H 63.854607 41.230979 43.758096 C 62.774084 40.641747 45.486362 H 63.041249 40.842015 46.526456 C 61.265892 40.881701 45.320106 H 61.023192 41.867053 45.718180 H 61.021918 40.886178 44.256604 C 60.398865 39.845471 46.011029 C 60.194162 39.905345 47.402864 H 60.623543 40.705464 47.990199 C 59.431866 38.913216 48.043646 H 59.275971 38.961894 49.112960 C 58.876128 37.859425 47.297868 H 58.293706 37.097073 47.792302 C 59.074600 37.798642 45.908717 H 58.639384 36.989603 45.340072 C 59.835624 38.790044 45.265840 H 59.993214 38.729773 44.198825 C 63.142976 39.181838 45.170180 O 63.239968 38.791522 43.999760 Zn 48.546719 36.991554 54.751249 C 45.719710 38.949419 53.751475 H 45.806030 38.527668 52.727513 H 44.734035 38.652302 54.140222 S 47.160154 38.995590 54.904697 C 46.152729 40.346520 53.900377 H 45.646095 40.968502 54.668713 C 46.779733 41.089721 52.794847 H 47.354173 40.371460 52.108296 H 45.946148 41.365859 52.104958 S 47.621711 42.617472 53.348014 O 47.957636 42.507001 54.792745 O 46.746857 43.722040 52.965112 C 49.044485 42.661890 52.500521 C 49.527265 43.891991 52.007405 C 50.739323 43.959076 51.298939 H 51.089212 44.904007 50.912335 H 48.957073 44.794834 52.185832 C 49.821962 41.499988 52.299749 H 49.490020 40.545309 52.685423 C 51.037426 41.569444 51.598824 H 51.631058 40.683967 51.455969 C 51.495064 42.797216 51.097086 O 52.690975 42.877982 50.426498 C 53.803237 42.203531 50.871577 C 54.178773 42.249131 52.224686 H 53.575073 42.791432 52.937293 C 55.347851 41.595252 52.647578 H 55.647750 41.645781 53.684001 C 56.144474 40.899804 51.722807 H 57.055156 40.420782 52.058757 C 55.756098 40.838247 50.372676 H 56.371253 40.309553 49.659020 C 54.574980 41.477032 49.952500 H 54.264743 41.435434 48.920419 O 46.022499 36.344711 55.066252 H 45.461831 35.966418 54.380192 H 46.068680 35.648534 55.744921 O 57.510058 40.461190 55.055724 H 56.566927 40.306458 55.231097 H 57.886390 39.579004 55.205421 O 45.215515 36.876037 63.062940 H 44.620743 36.113167 62.907639 H 45.530829 36.686314 63.969675 O 45.735612 34.533097 57.028864 H 46.390319 33.822536 57.214622 H 44.977279 34.006079 56.712700 O 44.162013 34.850470 53.718003 H 44.097515 34.633229 52.764405 H 43.509033 35.577363 53.817932 O 47.832910 40.869452 60.802475 H 48.189601 40.156927 61.342760 H 48.615215 41.445809 60.673258 O 50.221758 34.686558 64.393639 H 49.947913 33.942106 63.830790 H 49.496438 34.732590 65.047608 O 42.575575 36.926981 54.400338 H 42.799880 36.942000 55.343447 H 41.834571 37.564610 54.337041 O 41.813145 35.050048 58.394650 H 42.385613 35.551544 57.778207 H 41.332495 34.427785 57.811024 O 44.038296 32.944446 55.625097 H 44.871121 32.430359 55.504026 H 44.052329 33.566915 54.866135 O 46.005039 34.282410 60.475320 H 45.107651 33.971601 60.228043 H 45.952859 35.241911 60.289095 O 47.943784 32.611911 59.695372 H 47.234006 33.189747 60.043263 H 47.658586 32.509484 58.753511 O 46.751745 28.746787 52.943047 H 47.540233 29.171800 53.331715 H 46.852355 28.952002 51.994817 O 52.236801 38.069200 60.879205 H 51.845466 37.587343 61.637422 H 53.022678 37.528961 60.678245 O 44.770363 29.658764 54.628838 H 45.394616 29.276052 53.985087 H 45.297080 30.407526 54.997924 O 42.155628 31.365701 56.663361 H 42.835053 31.960098 56.274214 H 42.594079 31.053659 57.475323 O 52.212620 40.731855 61.608068 H 52.105890 39.803004 61.317217 H 53.184155 40.847719 61.504364 O 49.144252 38.063368 65.783975 H 48.651344 37.810032 64.974551 H 49.978244 38.416099 65.414690 O 42.215987 30.249182 54.016942 H 41.874095 30.599722 54.853798 H 43.140838 30.033875 54.249982 O 49.449982 32.562426 62.794763 H 48.767601 32.128013 63.349966 H 49.512897 31.929667 62.052052 O 46.187156 36.981382 60.511222 H 45.936751 37.874744 60.187360 H 45.840375 36.998298 61.423834 O 52.278731 32.633830 62.735734 H 51.320500 32.784982 62.746622 H 52.461999 32.516745 61.781108 O 47.529135 34.580930 62.677090 H 48.255080 33.959024 62.504046 H 46.970462 34.491493 61.876607 O 54.209204 29.830506 56.381361 H 55.052634 30.259237 56.139456 H 53.623757 30.582717 56.592979 O 43.617638 36.568390 57.041308 H 44.420592 36.023108 57.002455 H 43.938753 37.404648 57.395969 O 56.695892 30.878619 55.871070 H 56.894271 31.811816 55.652936 H 57.551256 30.454005 55.684752 O 45.515337 39.495870 59.928758 H 44.727155 39.929603 60.305239 H 46.226786 40.136209 60.101536 O 45.823279 33.251006 64.373602 H 46.392818 33.862003 63.863199 H 46.349094 32.423345 64.319977 O 48.029510 37.237307 63.449992 H 47.141118 37.537923 63.220981 H 47.995831 36.294503 63.210991 O 44.155256 27.666827 56.531248 H 44.139260 28.526999 56.078171 H 44.739212 27.153150 55.941664 O 52.454579 27.803531 56.424124 H 53.012971 27.102107 56.024189 H 53.095265 28.538136 56.512958 O 57.596920 33.101872 62.615665 H 57.909086 32.412670 62.000294 H 56.669367 32.837196 62.789667 O 51.192266 29.325342 62.650881 H 51.956536 29.026561 62.115653 H 50.582941 29.668924 61.976371 O 56.899204 30.815902 58.683419 H 56.533721 30.654782 57.798707 H 57.667970 31.380296 58.470574 O 42.954941 38.477671 63.220451 H 42.515586 37.742528 63.702648 H 43.875068 38.162267 63.192132 O 49.274360 30.627946 60.885540 H 48.682204 29.852300 60.766700 H 48.768365 31.333620 60.419632 O 51.339774 36.803258 63.059842 H 51.410240 37.486757 63.753017 H 50.814272 36.106508 63.491232 O 43.465767 33.493134 59.894743 H 42.894984 34.100212 59.379788 H 42.910854 33.300477 60.678597 O 45.819896 26.518798 54.665656 H 46.190851 27.175252 54.052497 H 46.619966 26.076574 55.018030 O 47.711471 28.469303 60.483247 H 47.040362 28.150309 59.836826 H 48.413627 27.787640 60.400886 O 51.656900 29.978210 59.649702 H 52.122328 30.834683 59.621042 H 50.760473 30.231646 59.921691 O 51.533723 30.847507 64.851914 H 51.432642 30.240201 64.088709 H 51.948437 31.616047 64.425193 O 55.007419 32.514296 63.029187 H 55.008501 31.783950 63.679450 H 54.053518 32.674620 62.915311 O 58.419024 30.972406 61.016022 H 59.135029 31.008077 60.352613 H 57.643862 30.861938 60.440198 O 54.799504 30.594157 64.911529 H 54.225836 29.806722 64.995094 H 54.640603 31.074335 65.750237 O 53.276845 28.416030 61.063923 H 52.729528 28.878884 60.393393 H 54.177853 28.508675 60.687249 O 55.675316 28.612365 59.865663 H 55.810741 28.240403 58.966991 H 56.041029 29.505010 59.749076 784 ONIOM structure from Gaussian File mmp2_partial_r_07_part.log structure Number 8. N 46.836872 21.326917 47.357844 H 47.709633 21.815232 47.216399 C 46.037674 20.972874 46.173020 H 45.001901 21.272207 46.343549 C 46.570322 21.753991 44.960291 H 47.625725 21.520194 44.814204 H 46.033585 21.424302 44.069297 C 46.416886 23.241039 45.059108 C 47.354355 24.099057 45.522846 H 48.344376 23.823114 45.863027 N 46.832695 25.377377 45.541630 H 47.289247 26.188585 45.955595 C 45.537278 25.410594 45.082177 C 44.598808 26.443473 44.951032 H 44.872297 27.447867 45.237299 C 43.323805 26.148299 44.440034 H 42.592299 26.934089 44.311377 C 43.014235 24.828448 44.064494 H 42.050067 24.605225 43.629377 C 43.962409 23.799006 44.217149 H 43.718110 22.794519 43.910957 C 45.246852 24.058994 44.740586 C 46.045925 19.452599 45.908301 O 47.049614 18.789246 46.155939 N 50.938034 39.009041 37.334241 H 50.270894 39.609345 36.865788 C 50.514605 37.674055 37.773052 H 50.680867 37.611225 38.849724 C 49.010563 37.474006 37.529341 H 48.805369 37.557663 36.461496 H 48.741819 36.462107 37.838597 C 48.121230 38.441391 38.298138 C 48.265606 38.586843 39.693896 H 48.993290 38.005609 40.240680 C 47.458263 39.494123 40.401123 H 47.574505 39.605575 41.469773 C 46.488987 40.251464 39.723679 H 45.861900 40.941169 40.274195 C 46.326256 40.095624 38.336481 H 45.563471 40.663144 37.823802 C 47.140887 39.196529 37.624389 H 47.004199 39.091879 36.558639 C 51.378448 36.558565 37.161324 O 51.756452 35.635285 37.874887 N 56.738505 31.235249 42.218515 H 56.037724 31.874686 41.863494 C 56.282754 30.009677 42.884754 H 56.842488 29.920234 43.815645 C 54.799239 30.144776 43.263010 H 54.231794 30.501629 42.401785 H 54.415881 29.155773 43.520133 C 54.547029 31.035129 44.448935 C 53.785339 32.154566 44.462786 H 53.260039 32.545486 43.601691 N 53.790666 32.707232 45.733955 H 53.292458 33.543176 46.024793 C 54.583815 31.980865 46.593454 C 54.924463 32.146213 47.942827 H 54.511164 32.970200 48.504226 C 55.808957 31.235800 48.543848 H 56.097946 31.360860 49.578587 C 56.314173 30.157907 47.796380 H 56.997974 29.460858 48.257488 C 55.939658 29.983686 46.450509 H 56.328530 29.143080 45.896242 C 55.077817 30.900328 45.805911 C 56.595315 28.709229 42.111093 O 56.760740 27.661627 42.736882 N 43.969265 46.881007 55.112888 H 43.014124 47.217595 55.009512 C 44.340211 45.696678 54.318177 H 45.423284 45.569688 54.353274 C 43.665106 44.437727 54.900409 H 42.590199 44.557940 54.772206 H 43.969614 43.572041 54.310189 C 43.944927 44.148160 56.390387 H 43.706257 45.028925 56.987301 C 43.038761 43.002787 56.866523 H 43.240093 42.098225 56.291201 H 43.218213 42.804049 57.923765 H 41.992460 43.283361 56.739313 C 45.411508 43.766080 56.637218 H 45.657625 42.862451 56.081035 H 46.071795 44.573583 56.322661 H 45.571009 43.584096 57.700394 C 43.951032 45.886370 52.839281 O 42.953106 46.510172 52.524855 N 44.338389 43.237883 50.047822 H 44.438060 43.121392 51.044315 C 44.082944 42.040295 49.242025 H 43.319063 42.279703 48.501966 C 45.393313 41.666812 48.527945 H 46.144981 41.367834 49.260452 H 45.214333 40.847007 47.834133 H 45.766641 42.518559 47.959122 C 43.571257 40.859842 50.089050 O 43.663539 40.896585 51.315185 N 43.066443 39.799733 49.448495 H 43.002608 39.865920 48.437307 C 42.947175 38.477476 50.079587 H 43.829121 38.349406 50.712332 C 41.729399 38.399724 51.027134 H 41.651646 37.375997 51.392458 H 41.961252 39.009863 51.900794 C 40.364082 38.829057 50.522923 N 39.574650 39.766647 51.142589 H 39.827817 40.334325 51.949215 C 38.396103 39.801097 50.506876 H 37.593865 40.468382 50.793571 N 38.350556 38.899164 49.502310 C 39.612472 38.278464 49.514095 H 39.921111 37.473402 48.867580 C 42.955391 37.284319 49.097059 O 42.234090 37.261237 48.091247 N 43.712850 36.241911 49.452376 H 44.425133 36.413347 50.163759 C 43.583382 34.874863 48.940803 H 42.631178 34.793135 48.421720 C 44.714140 34.606006 47.947851 H 44.596821 33.621243 47.493983 H 44.703017 35.359589 47.163014 H 45.662862 34.649618 48.476898 C 43.557949 33.831880 50.072041 O 43.963376 34.112772 51.200990 N 43.066416 32.623937 49.772522 H 42.814485 32.459257 48.809146 C 42.685126 31.612268 50.770410 H 43.126272 31.877004 51.733329 C 41.154220 31.640733 50.930754 H 40.693215 31.341598 49.987681 H 40.855950 30.914113 51.687310 C 40.612335 32.994706 51.348525 C 39.890306 33.782426 50.433037 H 39.697722 33.415110 49.434624 C 39.431496 35.057943 50.807435 H 38.883515 35.662579 50.099279 C 39.691911 35.551816 52.096669 H 39.351622 36.539223 52.378821 C 40.400071 34.760187 53.016837 H 40.600001 35.134190 54.011395 C 40.862618 33.486078 52.643945 H 41.422993 32.893355 53.353575 C 43.195286 30.202082 50.432096 O 43.715756 29.956878 49.343983 N 43.036420 29.266671 51.373255 H 42.597289 29.563493 52.242223 C 43.573534 27.904957 51.316124 H 44.658673 27.998562 51.329717 C 43.134962 27.169807 52.588448 H 42.047285 27.092027 52.617396 H 43.567438 26.169307 52.607255 H 43.472252 27.707205 53.473006 C 43.142678 27.099337 50.063531 O 41.998834 27.261750 49.613656 N 44.006102 26.188533 49.554777 C 45.396554 26.031795 49.972910 H 45.435977 25.662510 50.997804 H 45.932990 26.978985 49.895853 C 46.040502 25.014419 49.034760 H 46.742351 24.368424 49.561620 H 46.546417 25.536155 48.227416 C 44.857199 24.231831 48.480225 H 44.625889 23.406841 49.150955 H 45.059637 23.842604 47.485980 C 43.712073 25.249704 48.469855 H 43.748322 25.808852 47.534476 C 42.358711 24.533255 48.568319 O 41.779013 24.380508 49.645153 N 42.095504 29.444685 46.981235 H 42.351803 29.499068 47.960885 C 43.114723 29.851063 45.995205 H 44.106422 29.965653 46.425484 H 43.268339 29.147468 45.179150 C 42.828632 31.188761 45.290730 O 43.770129 31.902803 44.952490 N 41.558171 31.508470 45.019631 H 40.868375 30.830487 45.306576 C 41.094458 32.755677 44.392724 H 41.401191 32.751798 43.347455 C 39.557402 32.859258 44.454020 H 39.242348 32.817175 45.497094 H 39.266455 33.836352 44.064971 C 38.787840 31.799615 43.658115 O 37.551784 31.716023 43.798736 O 39.376960 31.049235 42.846236 C 41.727354 33.984522 45.064567 O 41.979639 33.976640 46.266568 N 42.004915 35.039018 44.301377 H 41.675352 35.026299 43.338244 C 42.833369 36.174773 44.733585 H 42.957655 36.161180 45.817000 C 44.226658 36.048852 44.101018 H 44.123058 36.035756 43.015546 H 44.823720 36.918663 44.379096 O 44.910009 34.875149 44.515585 H 44.279068 34.145962 44.624705 C 42.208729 37.527430 44.359097 O 42.020487 37.832646 43.177597 N 41.908183 38.352025 45.366684 H 42.090430 38.042533 46.318008 C 41.220991 39.642672 45.226219 H 41.034953 39.827036 44.171040 C 39.868475 39.582387 45.952643 H 40.050420 39.517863 47.025024 H 39.323291 40.507250 45.760596 C 38.982973 38.433452 45.555822 N 38.139728 37.741707 46.425912 C 37.563930 36.795126 45.666326 H 36.840035 36.074077 46.011899 N 37.983776 36.860770 44.394529 H 37.674965 36.240692 43.658759 C 38.879751 37.898970 44.304552 H 39.421335 38.225873 43.431857 C 42.059865 40.817754 45.752479 O 42.869505 40.637458 46.665002 N 41.839771 42.013815 45.194768 H 41.101890 42.079253 44.507440 C 42.627893 43.228581 45.444002 H 43.199303 43.108866 46.365845 C 43.628790 43.425635 44.291590 H 43.079992 43.529302 43.354962 H 44.169145 44.360239 44.455645 C 44.637978 42.296591 44.158962 C 44.358827 41.183268 43.341089 H 43.439862 41.146781 42.773911 C 45.250599 40.096398 43.295177 H 45.011116 39.233149 42.690984 C 46.433549 40.124318 44.055755 H 47.107882 39.280337 44.037198 C 46.727622 41.244639 44.853710 H 47.627950 41.270101 45.449198 C 45.830009 42.326903 44.907040 H 46.042891 43.174978 45.543046 C 41.719828 44.455021 45.627802 O 40.711460 44.594145 44.932520 N 52.969694 43.409576 41.615749 H 53.249159 44.229504 41.102500 C 53.762605 42.178657 41.498592 H 53.068223 41.362495 41.288699 C 54.742994 42.272170 40.313377 H 55.196859 41.288909 40.177846 H 54.179432 42.484033 39.407500 C 55.860241 43.295606 40.432738 C 57.025730 42.993078 41.164475 H 57.116356 42.045309 41.677995 C 58.070932 43.930087 41.251464 H 58.946450 43.703744 41.844997 C 57.963345 45.168385 40.594376 H 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52.568949 37.315282 48.203937 H 52.599425 38.302793 47.983797 C 52.060581 36.907508 49.521062 H 52.771338 36.225769 49.993215 C 51.934263 38.173785 50.383501 H 52.914965 38.645169 50.469532 H 51.265739 38.879955 49.888303 C 51.392442 37.931631 51.780565 N 52.179632 37.740602 52.917408 H 53.177896 37.743866 52.980045 C 51.354918 37.494994 53.997770 H 51.673309 37.292524 55.027281 N 50.059300 37.568115 53.554466 C 50.064195 37.841163 52.187166 H 49.151153 37.988542 51.550153 C 50.722714 36.149371 49.425480 O 50.580130 35.053120 49.966049 N 49.745100 36.731295 48.729178 H 49.930986 37.635661 48.323880 C 48.427332 36.137679 48.490774 H 47.980306 35.888514 49.452736 C 47.513615 37.162835 47.799572 H 47.910583 37.397904 46.810671 H 46.525063 36.729052 47.671271 C 47.372401 38.474348 48.604605 H 48.315903 39.027191 48.512266 H 46.607205 39.069010 48.094430 C 46.981673 38.312910 50.072192 O 47.603577 38.973696 50.972786 O 46.090615 37.513485 50.431715 C 48.542615 34.821707 47.703494 O 47.975827 33.803010 48.096953 N 49.346756 34.789168 46.636261 H 49.786431 35.648171 46.325540 C 49.678811 33.540250 45.946432 H 48.744912 33.084276 45.617553 C 50.522246 33.822092 44.692243 H 51.327888 34.510478 44.948990 H 50.979808 32.876590 44.399346 C 49.790012 34.355365 43.461874 C 48.527081 34.985550 43.537223 H 48.012150 35.119479 44.476077 C 47.884453 35.439581 42.371831 H 46.907932 35.897488 42.448058 C 48.495811 35.275467 41.118669 H 47.988335 35.605297 40.224029 C 49.754169 34.657522 41.034110 H 50.219160 34.511341 40.070012 C 50.391446 34.191472 42.198100 H 51.346943 33.694359 42.116177 C 50.339438 32.515037 46.893393 O 50.120062 31.320127 46.728079 N 51.096118 32.956778 47.906932 H 51.231024 33.958521 47.971111 C 51.608822 32.142761 49.019544 H 52.272748 31.331706 48.719138 H 52.184093 32.694831 49.762948 C 50.467449 31.480337 49.800205 O 50.483245 30.263476 49.992945 N 49.460359 32.248866 50.227442 H 49.529440 33.244783 50.028272 C 48.222144 31.691025 50.798057 H 48.482016 31.170491 51.718745 C 47.204011 32.787541 51.152824 H 47.040980 33.456206 50.311467 H 46.244997 32.316316 51.374630 C 47.597719 33.602910 52.363453 N 47.555659 33.122644 53.673394 H 47.163358 32.276812 54.036845 C 47.930438 34.137198 54.531452 H 48.012387 34.063351 55.621798 N 48.240258 35.238048 53.774268 C 48.029809 34.921289 52.433610 H 48.144431 35.655908 51.627321 C 47.588069 30.629646 49.882727 O 47.275623 29.530140 50.351998 N 47.441973 30.942615 48.589270 H 47.693069 31.891136 48.316365 C 46.934928 30.038574 47.556147 H 45.939779 29.716686 47.868588 C 46.792308 30.810238 46.236521 H 46.287856 30.186721 45.498083 H 46.205693 31.717721 46.392329 H 47.769822 31.076370 45.843666 C 47.763891 28.750385 47.379974 O 47.187402 27.714893 47.058253 N 49.090995 28.771048 47.574644 H 49.518466 29.678294 47.729031 C 49.926271 27.552574 47.605671 H 49.759100 26.989813 46.687078 C 51.433138 27.867278 47.701713 H 51.627870 28.445947 48.603689 H 51.961444 26.918976 47.809163 C 52.065114 28.596589 46.507989 H 51.720683 29.625987 46.484585 H 53.140228 28.641727 46.687811 S 51.819995 27.854873 44.871807 C 50.408010 28.839728 44.308641 H 49.542808 28.650755 44.941488 H 50.658738 29.900042 44.356112 H 50.162851 28.572752 43.282621 C 49.544475 26.615305 48.762290 O 49.650069 25.397176 48.613674 N 49.155737 27.179446 49.913677 H 49.007329 28.181677 49.885212 C 48.817342 26.457270 51.150350 H 47.756125 26.432642 51.386776 H 49.101348 25.406465 51.159161 C 49.477784 27.048373 52.402245 O 49.263224 26.526479 53.497673 N 50.280166 28.112304 52.263631 H 50.367155 28.524548 51.344601 C 51.017883 28.744247 53.363655 H 51.429871 27.960513 54.002870 C 52.173373 29.600584 52.800873 H 51.744333 30.451340 52.271531 H 52.749414 29.998408 53.638124 C 53.143923 28.872021 51.851121 H 52.591486 28.465261 51.003385 C 54.179389 29.864338 51.307423 H 53.675288 30.668013 50.770961 H 54.760563 30.291089 52.126074 H 54.853015 29.351934 50.620162 C 53.873905 27.725683 52.557674 H 54.451230 28.110507 53.399134 H 53.162559 26.985759 52.919844 H 54.542364 27.239312 51.851859 C 50.111665 29.615414 54.244242 O 49.036811 30.048780 53.819382 N 50.586256 29.916625 55.451599 H 51.436752 29.450143 55.747474 C 49.987548 30.860826 56.394871 H 49.400173 31.572484 55.817310 C 49.062608 30.090915 57.362710 H 49.446029 29.082677 57.529091 H 49.045274 30.586465 58.327565 C 47.614558 30.012984 56.856873 H 47.575058 29.395442 55.959254 H 47.001251 29.541237 57.622212 C 47.036747 31.396128 56.560799 O 47.398237 32.365870 57.267262 O 46.267478 31.539311 55.583803 C 51.043223 31.723770 57.118899 O 52.237416 31.629744 56.830505 N 50.608224 32.641177 57.993457 H 49.613188 32.665034 58.194818 C 51.444614 33.732320 58.513022 H 51.816939 34.262479 57.642009 C 50.615520 34.720562 59.359361 H 50.026847 34.177270 60.098118 H 51.292603 35.387662 59.897460 C 49.716138 35.588405 58.501327 N 48.575607 36.284862 58.916576 H 48.147193 36.304905 59.814418 C 48.021261 36.934609 57.827449 H 47.127205 37.573424 57.791924 N 48.813933 36.682709 56.747953 C 49.859940 35.851806 57.147703 H 50.630226 35.535351 56.440967 C 52.713591 33.320846 59.266893 O 52.714874 32.414161 60.100449 N 53.772203 34.087682 59.019107 H 53.619940 34.888161 58.414594 C 55.014412 34.117486 59.787793 H 55.084065 33.239484 60.431968 C 56.198048 34.099958 58.810623 H 56.076400 33.258974 58.128148 H 56.210714 35.022116 58.228294 O 57.429294 33.958156 59.488960 H 58.066075 33.536759 58.867405 C 55.047644 35.380191 60.664895 O 54.284554 36.325063 60.440787 N 55.942601 35.414112 61.650270 H 56.561846 34.614892 61.757501 C 56.198226 36.566082 62.518217 H 55.568730 37.407753 62.220452 C 55.850784 36.184387 63.972716 H 56.327053 35.234614 64.222400 H 56.232219 36.946310 64.652569 C 54.334000 36.079908 64.197137 H 53.892791 37.066527 64.058099 H 53.905821 35.402123 63.458157 C 53.957494 35.570319 65.589639 O 54.697835 35.661561 66.568942 N 52.777787 35.011504 65.755537 H 52.625304 34.540774 66.640208 H 52.131867 34.887284 64.979382 C 57.648685 37.058519 62.368780 O 58.104859 37.871703 63.171341 N 60.589782 37.928741 56.131722 H 60.865923 37.748434 57.092513 C 60.085698 36.824581 55.311075 H 60.767930 36.702929 54.467403 C 60.132950 35.544328 56.144160 H 61.095537 35.463962 56.650634 H 59.326035 35.540919 56.875932 H 60.022320 34.685446 55.489709 C 58.675634 37.098968 54.740918 O 57.856518 37.782776 55.356154 N 58.383427 36.560463 53.554056 H 59.036425 35.859322 53.215293 C 57.188533 36.811788 52.736397 H 57.220375 37.854608 52.417235 C 57.256703 35.905541 51.489028 H 58.189571 36.112814 50.961462 H 57.283717 34.867773 51.822921 C 56.082836 36.035492 50.496775 H 55.154413 35.747393 50.991785 C 55.928682 37.463397 49.960546 H 55.586594 38.117689 50.759885 H 56.881050 37.828347 49.578642 H 55.189572 37.486041 49.161732 C 56.310787 35.070095 49.327413 H 56.370644 34.048835 49.704077 H 55.482083 35.140178 48.622666 H 57.239260 35.309679 48.811686 C 55.866430 36.638969 53.492910 O 54.940933 37.421710 53.279242 N 55.733229 35.610176 54.335887 H 56.523130 34.985903 54.468897 C 54.470994 35.338067 55.036534 H 53.656838 35.581258 54.355656 C 54.327190 33.842081 55.353618 H 55.121246 33.526666 56.028546 H 53.377229 33.686064 55.860198 C 54.347635 32.961618 54.092559 H 55.363669 32.960468 53.694218 H 54.124188 31.936763 54.391877 S 53.219012 33.421883 52.740151 C 51.613597 33.269986 53.566836 H 51.504451 32.268502 53.981815 H 51.535833 34.001319 54.368374 H 50.815020 33.449525 52.844116 C 54.224739 36.226298 56.268393 O 53.146771 36.125959 56.855425 N 55.142615 37.124589 56.643028 H 56.010899 37.174755 56.118748 C 54.837670 38.274430 57.501996 H 54.122608 37.974936 58.269101 C 56.120476 38.709593 58.220999 H 56.510513 37.887994 58.823873 H 56.884628 39.018876 57.507226 H 55.901477 39.548958 58.881337 C 54.245416 39.406382 56.622902 O 54.929880 39.856338 55.698514 N 52.984616 39.843903 56.826324 C 52.129006 39.486885 57.950840 H 52.585741 39.787071 58.894584 H 51.938243 38.412592 57.946266 C 50.815233 40.236913 57.741747 H 50.879410 41.232826 58.183780 H 49.965132 39.686214 58.146094 C 50.755693 40.344381 56.220601 H 50.060365 41.115757 55.891786 H 50.447458 39.384279 55.809525 C 52.221587 40.624480 55.842052 H 52.406616 40.245974 54.836198 C 52.558220 42.131841 55.850369 O 51.670228 42.965458 55.690087 N 53.834321 42.506923 55.991065 H 54.544216 41.781647 56.013774 C 54.276001 43.903106 56.167014 H 53.403680 44.554577 56.239298 C 55.054913 44.081664 57.493648 H 55.962496 43.479919 57.452801 C 55.460905 45.560713 57.654478 H 54.573417 46.189007 57.740234 H 56.077799 45.687856 58.543760 H 56.056429 45.895164 56.805448 C 54.199120 43.599293 58.692336 H 53.247160 44.129212 58.690377 H 53.990932 42.535210 58.577005 C 54.852237 43.775459 60.067622 H 54.914023 44.829783 60.327778 H 54.247540 43.272485 60.822030 H 55.853071 43.347530 60.061519 C 55.071129 44.353654 54.937882 O 56.220461 43.965071 54.735646 N 63.466120 41.582564 44.625663 H 63.825869 41.230252 43.747771 C 62.758361 40.637115 45.482602 H 63.027883 40.843132 46.520958 C 61.247179 40.861735 45.321568 H 60.997959 41.849559 45.709232 H 60.997163 40.851200 44.259502 C 60.393747 39.825767 46.029678 C 60.173360 39.916349 47.417389 H 60.579734 40.739841 47.988530 C 59.425598 38.924588 48.075517 H 59.256848 38.996782 49.141398 C 58.901700 37.839645 47.351971 H 58.332259 37.077112 47.860987 C 59.115474 37.748176 45.966814 H 58.704214 36.915216 45.415257 C 59.860383 38.740124 45.306060 H 60.029900 38.656727 44.242415 C 63.138754 39.179679 45.169192 O 63.237992 38.788225 43.999322 Zn 48.529274 36.971252 54.795812 C 45.705073 38.854015 53.707461 H 45.871940 38.396687 52.708785 H 44.719745 38.533012 54.074876 S 47.102196 38.948558 54.917305 C 46.112733 40.258455 53.859590 H 45.569648 40.880120 54.602516 C 46.769074 40.993657 52.763769 H 47.358187 40.258449 52.079623 H 45.953789 41.275641 52.056799 S 47.580206 42.525491 53.323200 O 47.928328 42.430454 54.766583 O 46.687626 43.619234 52.945018 C 49.009447 42.601635 52.472696 C 49.475785 43.844317 51.993956 C 50.696978 43.939476 51.303539 H 51.038351 44.893971 50.932649 H 48.887850 44.735739 52.172544 C 49.809687 41.456227 52.271359 H 49.489646 40.494119 52.647729 C 51.032257 41.553197 51.586375 H 51.643892 40.680061 51.445854 C 51.475550 42.792787 51.101224 O 52.678367 42.899597 50.445997 C 53.789577 42.218780 50.884127 C 54.165827 42.254135 52.237163 H 53.563894 42.794470 52.952678 C 55.332379 41.592752 52.655495 H 55.633439 41.636168 53.691933 C 56.124841 40.898591 51.726199 H 57.033391 40.413235 52.058799 C 55.734809 40.845815 50.376148 H 56.346030 40.316756 49.659318 C 54.557006 41.493546 49.960242 H 54.245891 41.458484 48.928209 O 45.910233 36.315331 55.164528 H 45.357472 35.873895 54.501204 H 46.014476 35.626674 55.850341 O 57.505532 40.460959 55.062755 H 56.563212 40.307611 55.243471 H 57.881825 39.579216 55.215011 O 45.207924 36.880453 63.074832 H 44.618807 36.113684 62.916690 H 45.527038 36.688245 63.979861 O 45.923940 34.499116 57.104020 H 46.524061 33.728804 57.233907 H 45.076837 34.057065 56.927614 O 44.125726 34.835864 53.748527 H 44.100327 34.595835 52.798544 H 43.458999 35.555119 53.801518 O 47.829469 40.870169 60.790413 H 48.186415 40.149095 61.319054 H 48.612501 41.446599 60.666770 O 50.221194 34.687958 64.392114 H 49.947294 33.943767 63.828742 H 49.495727 34.733636 65.045866 O 42.522942 36.936102 54.297848 H 42.742233 37.002281 55.241610 H 41.777913 37.568105 54.211046 O 41.883453 35.139746 58.269052 H 42.436218 35.637978 57.636621 H 41.403511 34.502367 57.704838 O 44.075112 32.972372 55.723939 H 44.907024 32.458569 55.603579 H 44.081012 33.583760 54.957829 O 45.985679 34.275983 60.480842 H 45.092868 33.970081 60.214278 H 45.946829 35.232284 60.277502 O 47.932227 32.580595 59.752246 H 47.214684 33.166400 60.068879 H 47.681016 32.469396 58.802143 O 46.764247 28.747325 52.965051 H 47.559696 29.165578 53.346685 H 46.858450 28.950124 52.015611 O 52.242297 38.066682 60.877557 H 51.848561 37.586180 61.635402 H 53.026652 37.523887 60.677729 O 44.781372 29.665947 54.644428 H 45.412492 29.287065 54.005148 H 45.307152 30.406955 55.031054 O 42.165516 31.372199 56.667879 H 42.851059 31.977150 56.306020 H 42.588407 31.050150 57.484311 O 52.212781 40.730423 61.607510 H 52.106942 39.801380 61.317113 H 53.184301 40.846848 61.504244 O 49.143837 38.062842 65.783785 H 48.651731 37.805758 64.975008 H 49.977464 38.415513 65.413690 O 42.233587 30.261312 54.025767 H 41.894730 30.613025 54.863666 H 43.158320 30.043276 54.257657 O 49.455214 32.559180 62.798412 H 48.769159 32.128896 63.352187 H 49.520253 31.923000 62.059242 O 46.186937 36.982823 60.535778 H 45.932145 37.871368 60.204027 H 45.831211 37.000195 61.444860 O 52.283394 32.633356 62.742613 H 51.325133 32.784985 62.749486 H 52.469125 32.503481 61.790127 O 47.525745 34.576458 62.669997 H 48.248200 33.952471 62.490618 H 46.958972 34.487453 61.874845 O 54.231060 29.809490 56.387520 H 55.070999 30.243316 56.141799 H 53.643847 30.558574 56.606760 O 43.593939 36.879149 56.844133 H 44.428860 36.758648 56.362574 H 43.805059 37.572181 57.479530 O 56.702639 30.876306 55.869901 H 56.897881 31.810230 55.652157 H 57.559812 30.454731 55.684203 O 45.503456 39.492687 59.922994 H 44.719632 39.927325 60.307697 H 46.217190 40.131994 60.089356 O 45.823558 33.251149 64.374283 H 46.391691 33.860807 63.860718 H 46.348878 32.423189 64.320214 O 48.030172 37.228513 63.452072 H 47.143500 37.532648 63.221378 H 47.994349 36.286657 63.209414 O 44.153689 27.666970 56.534438 H 44.141463 28.529878 56.086373 H 44.737419 27.154746 55.943343 O 52.462214 27.797203 56.430175 H 53.018101 27.094426 56.028519 H 53.107225 28.527367 56.524009 O 57.598966 33.100649 62.616626 H 57.909816 32.410908 62.001131 H 56.671799 32.836054 62.793224 O 51.200360 29.326457 62.656066 H 51.964219 29.029576 62.119360 H 50.589048 29.670831 61.982981 O 56.901811 30.813791 58.683606 H 56.536519 30.651054 57.799169 H 57.669764 31.379062 58.470091 O 42.951621 38.477550 63.218816 H 42.511878 37.742980 63.701517 H 43.872228 38.162346 63.193989 O 49.287856 30.604180 60.903448 H 48.694973 29.829525 60.782027 H 48.774836 31.313850 60.450170 O 51.340571 36.804050 63.058453 H 51.410497 37.487123 63.752047 H 50.813794 36.107538 63.488770 O 43.441522 33.513004 59.853510 H 42.899953 34.136175 59.328091 H 42.875320 33.340370 60.632568 O 45.820144 26.520023 54.670132 H 46.191972 27.180940 54.062086 H 46.619922 26.076924 55.022121 O 47.709283 28.462165 60.487456 H 47.038514 28.146463 59.839043 H 48.411555 27.780879 60.402337 O 51.662348 29.956051 59.651556 H 52.129148 30.811752 59.621874 H 50.767125 30.210637 59.926579 O 51.534855 30.849034 64.855436 H 51.436390 30.240738 64.092556 H 51.947693 31.618468 64.428383 O 55.011022 32.517495 63.037062 H 55.011056 31.785408 63.685431 H 54.057268 32.678719 62.923014 O 58.419723 30.972142 61.016481 H 59.135811 31.008291 60.353218 H 57.644846 30.860552 60.440469 O 54.800311 30.593280 64.913181 H 54.225967 29.806167 64.995420 H 54.640097 31.073352 65.751725 O 53.288762 28.415320 61.072720 H 52.738190 28.871407 60.399987 H 54.188820 28.509794 60.694176 O 55.681598 28.611831 59.866508 H 55.814020 28.239906 58.967329 H 56.046468 29.504664 59.748433