QM_atoms 290 HID CB 4423 7.642829418 5.747635365 6.631662846 290 HID HB1 4424 7.690435886 5.791911602 6.719151974 290 HID HB2 4425 7.702376842 5.734309196 6.541343212 290 HID CG 4426 7.616473675 5.602392197 6.675217152 290 HID ND1 4427 7.564018726 5.549627781 6.790104389 290 HID HD1 4428 7.526696682 5.608877659 6.862887859 290 HID CE1 4429 7.573244572 5.417556286 6.787623882 290 HID HE1 4430 7.525365353 5.356580257 6.862813473 290 HID NE2 4431 7.630198002 5.375784874 6.671539783 290 HID CD2 4432 7.659914494 5.495519638 6.606870174 290 HID HD2 4433 7.729931355 5.498696804 6.524702549 361 BCL MG 5807 7.683570385 5.063692570 6.584101200 361 BCL CHA 5808 7.531836033 5.139747143 6.278742790 361 BCL CHB 5809 7.987795353 5.096710682 6.448209286 361 BCL HB 5810 8.083442688 5.096199036 6.395521641 361 BCL CHC 5811 7.814235210 5.021772861 6.903957844 361 BCL HC 5812 7.851527691 5.018221855 7.006530285 361 BCL CHD 5813 7.359744549 5.040185928 6.723926067 361 BCL HD 5814 7.258452892 5.027849674 6.762816906 361 BCL NA 5815 7.753630161 5.119248390 6.392760754 361 BCL C1A 5816 7.678139210 5.146765232 6.279248714 361 BCL C2A 5817 7.772366047 5.173073292 6.161059380 361 BCL H2A 5818 7.741616726 5.104634762 6.081992149 361 BCL C3A 5819 7.915298939 5.128438950 6.214245319 361 BCL H3A 5820 7.984674931 5.208302975 6.187982559 361 BCL C4A 5821 7.882617474 5.120051384 6.361024380 361 BCL CMA 5822 7.980242252 4.998773575 6.148866177 361 BCL HMA1 5823 7.995429516 5.014780521 6.042123318 361 BCL HMA2 5824 8.076402664 4.968633652 6.190407276 361 BCL HMA3 5825 7.917727947 4.909976006 6.158241272 361 BCL CAA 5826 7.768483639 5.320479870 6.096829414 361 BCL HAA1 5827 7.665284634 5.355340481 6.092859745 361 BCL HAA2 5828 7.815582752 5.388143539 6.168132782 361 BCL CBA 5829 7.842191219 5.337941170 5.958085537 361 BCL HBA1 5830 7.917473316 5.259928226 5.946791172 361 BCL HBA2 5831 7.770873547 5.300601959 5.884596348 361 BCL CGA 5832 7.899407864 5.467927933 5.928728580 361 BCL O1A 5833 8.010623932 5.496682644 5.976661205 361 BCL O2A 5834 7.857522488 5.527310848 5.809669495 361 BCL NB 5835 7.874383450 5.045281887 6.658605099 361 BCL C1B 5836 7.988764286 5.065280914 6.585796833 361 BCL C2B 5837 8.105936050 5.045049191 6.668245792 361 BCL C3B 5838 8.062519073 5.026109695 6.805037975 361 BCL C4B 5839 7.909644604 5.038672924 6.795808315 361 BCL CMB 5840 8.254802704 5.071747303 6.623473644 361 BCL HMB1 5841 8.265584946 5.078371525 6.515211582 361 BCL HMB2 5842 8.301811218 5.163771629 6.658155918 361 BCL HMB3 5843 8.315633774 4.983325481 6.642509937 361 BCL CAB 5844 8.151800156 4.995087624 6.933963299 361 BCL OBB 5845 8.274002075 4.980711460 6.919415951 361 BCL CBB 5846 8.108270645 5.007616520 7.084311962 361 BCL HBB1 5847 8.184768677 5.017258167 7.161359310 361 BCL HBB2 5848 8.052972794 5.101514816 7.081819057 361 BCL HBB3 5849 8.053249359 4.916934013 7.109417439 361 BCL NC 5850 7.592654705 5.027662277 6.792103291 361 BCL C1C 5851 7.670320034 5.023085594 6.906225681 361 BCL C2C 5852 7.582036495 4.989130974 7.029979229 361 BCL H2C 5853 7.590850353 5.072722435 7.099375248 361 BCL C3C 5854 7.431936741 4.976463795 6.972290516 361 BCL H3C 5855 7.411225796 4.870472431 6.957530499 361 BCL C4C 5856 7.459277630 5.019965172 6.824515820 361 BCL CMC 5857 7.624536037 4.865719795 7.121398449 361 BCL HMC1 5858 7.716531277 4.882517815 7.177396297 361 BCL HMC2 5859 7.540373325 4.856836796 7.190092564 361 BCL HMC3 5860 7.643763065 4.770558357 7.071845531 361 BCL CAC 5861 7.310343266 5.039677143 7.051122189 361 BCL HAC1 5862 7.214739323 5.011788845 7.006812572 361 BCL HAC2 5863 7.293746471 4.989655495 7.146534443 361 BCL CBC 5864 7.317230701 5.196708679 7.079718113 361 BCL HBC1 5865 7.221776485 5.228632450 7.121555805 361 BCL HBC2 5866 7.399852276 5.208955765 7.149751186 361 BCL HBC3 5867 7.332925320 5.246248245 6.983903408 361 BCL ND 5868 7.488725185 5.095429897 6.520044804 361 BCL C1D 5869 7.363405704 5.071457863 6.586430073 361 BCL C2D 5870 7.250359058 5.096390247 6.492447376 361 BCL C3D 5871 7.311290264 5.121429920 6.368839741 361 BCL C4D 5872 7.451296329 5.118493557 6.392014027 361 BCL CMD 5873 7.100937366 5.103709698 6.520100117 361 BCL HMD1 5874 7.043835163 5.124961376 6.429718494 361 BCL HMD2 5875 7.077157497 5.006407261 6.563086033 361 BCL HMD3 5876 7.080029964 5.188223839 6.585684299 361 BCL CAD 5877 7.284994602 5.158137321 6.222818375 361 BCL OBD 5878 7.179823399 5.178961754 6.161087036 361 BCL CBD 5879 7.433780193 5.180191040 6.161894798 361 BCL HBD 5880 7.440342426 5.288635731 6.153083801 361 BCL CGD 5881 7.448874950 5.115814209 6.022355080 361 BCL O1D 5882 7.488549709 5.181171417 5.926684856 361 BCL O2D 5883 7.439393520 4.975752831 6.014980793 361 BCL CED 5884 7.322777271 4.915475845 5.939333439 361 BCL HED1 5885 7.347080708 4.929384708 5.833991528 361 BCL HED2 5886 7.317596912 4.808379650 5.958942890 361 BCL HED3 5887 7.223193645 4.958913803 5.948130131 361 BCL C1 5888 7.814966679 5.668334961 5.814634800 361 BCL H11 5889 7.746850491 5.694007397 5.895764351 361 BCL H12 5890 7.897347927 5.738296032 5.828774452 361 BCL C2 5891 7.730676174 5.706593513 5.690268517 361 BCL H21 5892 7.677938938 5.616974354 5.657584667 361 BCL C3 5893 7.720051289 5.819738865 5.613810539 361 BCL C4 5894 7.771297932 5.960337639 5.654252052 361 BCL H41 5895 7.831701756 6.006577969 5.576186180 361 BCL H42 5896 7.689956188 6.030204773 5.673828125 361 BCL H43 5897 7.841941357 5.962282181 5.737237930 361 BCL C5 5898 7.630833149 5.829706669 5.478708744 361 BCL H51 5899 7.685786724 5.890715599 5.407021999 361 BCL H52 5900 7.628272533 5.733963966 5.426672459 361 BCL C6 5901 7.483145237 5.865581036 5.485031128 361 BCL H61 5902 7.434172153 5.778524399 5.528663635 361 BCL H62 5903 7.471592426 5.938063145 5.565615177 361 BCL C7 5904 7.409859180 5.910962582 5.347640038 361 BCL H71 5905 7.410915852 5.825937271 5.279444695 361 BCL H72 5906 7.304110050 5.906633854 5.373704433 361 BCL C8 5907 7.456245899 6.040927410 5.263772488 361 BCL H81 5908 7.556255817 6.015276909 5.228829384 361 BCL C9 5909 7.363294125 6.065720081 5.141800880 361 BCL H91 5910 7.363856792 6.165501595 5.097932816 361 BCL H92 5911 7.394668102 5.988600254 5.071449757 361 BCL H93 5912 7.260524273 6.054245472 5.176261902 361 BCL C10 5913 7.485003948 6.167018890 5.358120918 361 BCL H101 5914 7.385943890 6.206157684 5.381278515 361 BCL H102 5915 7.521415234 6.130346298 5.454091072 361 BCL C11 5916 7.567139149 6.293603420 5.307805538 361 BCL H111 5917 7.536489010 6.335693359 5.212044716 361 BCL H112 5918 7.558201313 6.372096062 5.382905006 361 BCL C12 5919 7.721691608 6.261878967 5.298555851 361 BCL H121 5920 7.741100788 6.216623783 5.395799160 361 BCL H122 5921 7.731686115 6.181167126 5.225984097 361 BCL C13 5922 7.824323177 6.385470390 5.267842293 361 BCL H131 5923 7.802180767 6.435346603 5.173486233 361 BCL C14 5924 7.822578907 6.504642487 5.377917767 361 BCL H141 5925 7.863841534 6.472688198 5.473611832 361 BCL H142 5926 7.884772778 6.588046074 5.345410347 361 BCL H143 5927 7.719097614 6.538160324 5.384923458 361 BCL C15 5928 7.970452785 6.328973293 5.235248089 361 BCL H151 5929 8.017469406 6.285522461 5.323466301 361 BCL H152 5930 7.962526798 6.248992920 5.161618233 361 BCL C16 5931 8.076494217 6.428960800 5.173024178 361 BCL H161 5932 8.020092010 6.480817318 5.095496178 361 BCL H162 5933 8.088373184 6.502038002 5.253022671 361 BCL C17 5934 8.216085434 6.369968891 5.129592896 361 BCL H171 5935 8.261735916 6.289280891 5.186920643 361 BCL H172 5936 8.195091248 6.316332340 5.037055016 361 BCL C18 5937 8.335872650 6.478130341 5.108196735 361 BCL H181 5938 8.288795471 6.569612503 5.072199345 361 BCL C19 5939 8.437696457 6.444049358 5.001572132 361 BCL H191 5940 8.511146545 6.364962101 5.016774178 361 BCL H192 5941 8.375226974 6.419206142 4.915773392 361 BCL H193 5942 8.493537903 6.529223442 4.962738991 361 BCL C20 5943 8.414562225 6.509409904 5.238059521 361 BCL H201 5944 8.472095490 6.422593594 5.270209312 361 BCL H202 5945 8.464408875 6.606301308 5.240923882 361 BCL H203 5946 8.335577011 6.520076752 5.312416077 QM-MM boundary boundary 1 290 HID CB 4423 7.642829418 5.747635365 6.631662846 290 HID CA 4421 7.514162540 5.827141285 6.594927311