Cartesian coordinates (in Angstroem) of QM regions from QM/MM geometry optimizations C1 88 C 109.942118107884 63.430277071805 84.822841610029 H 110.322679352993 63.116007714856 85.804607033856 H 110.804500421759 63.627637971882 84.172264450002 C 109.101613289299 64.661100257664 84.890923304930 N 108.250592035459 64.958301115770 85.939133238347 H 108.073006836008 64.357949026038 86.748335579086 C 107.634384261784 66.136312757261 85.677126360575 H 106.931717627102 66.619112486604 86.348183605036 N 108.034263990189 66.611440268213 84.507586647159 C 108.950608015071 65.708943093134 84.009156337919 H 109.444867511205 65.882903568564 83.058714690414 C 105.347785579216 72.189962612159 86.868265664590 C 103.733718163019 65.817335356744 80.216258965993 C 111.308839955818 68.698235780702 79.332540123928 C 110.292131579939 71.451380096640 86.889078934188 N 106.295464378594 69.379503129451 85.136102569923 C 104.022687090885 65.866345641133 78.900884518309 C 111.161269572482 70.143228894689 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105.622682083308 70.680145375268 87.020193814580 C 103.623470833292 66.885403132014 82.483441415897 C 108.972497173789 67.621066498467 79.566926360526 C 111.228936986821 70.382946508984 84.575249122971 O 109.184116643763 71.225515011409 89.718145159365 C 104.473607205384 69.714274589920 86.632879262690 C 104.296713168305 66.595474333931 81.300604630375 C 110.094903706703 68.245133229688 80.076813041149 C 110.390228775243 70.704076847663 85.643635247253 C 104.978793047490 69.108243365295 85.331797676717 C 105.622429403659 67.203704363600 81.422980661596 C 109.801563585587 68.565181255403 81.463841962917 C 109.102472896176 70.168664653417 85.335030246205 N 108.516371449011 68.171196840295 81.762227207103 Mg 107.466715523073 68.436950725918 83.559843386837 H 106.260662094161 72.747491247714 87.108062612362 H 104.578196292601 72.519744502759 87.578772241207 H 102.946738707870 65.116177668923 80.522659929958 H 111.507875051838 68.025399001892 78.485351820530 H 112.184189746108 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104.890960376983 81.118604886675 80.305283518789 H 108.288456021201 77.982597538835 84.160353644029 H 109.572055365405 79.182956054588 84.260662945155 H 105.360963182963 85.597978132860 76.764015390105 H 101.480397677508 78.484350485721 76.229168821684 H 101.615538277399 79.637261671159 74.898748821990 H 107.605565532275 87.250466990561 78.063611414791 H 106.596773249544 87.627262601133 76.553616720324 H 99.243078440428 79.407403322319 75.738408762542 H 99.845572588866 81.072343249274 75.888156738916 H 99.758176615427 80.026060497410 77.324800535688 H 106.280997208749 77.208762674154 84.101407416370 H 101.689404054729 78.453540315241 86.051054091385 H 102.552491893080 80.006727054142 85.742258048302 H 103.214433710061 78.831644506711 86.933238842498 H 108.210655991824 83.724792184780 81.912668647218 H 104.540185680698 83.770157423893 76.664977305028 H 102.228365711174 77.982413064320 78.174417101426 H 106.972900039782 82.537494244899 84.817758033458 H 108.403862643936 83.426577978837 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