Atomic Coordinates From DFT Pybox-H N 0.007624 0.001767 1.590152 O 2.351818 0.062627 0.157968 C 1.159722 0.022291 2.289069 C 1.211062 0.014276 3.702619 H 2.183214 0.032022 4.214007 C 0.001481 -0.016500 4.408657 C 2.411271 0.054378 1.524907 N 3.643141 0.077562 1.991561 C 4.451789 0.102706 0.866578 H 5.546495 0.125696 0.929133 C 3.656569 0.093537 -0.256003 C -1.205014 -0.038184 3.696998 C -1.147487 -0.027894 2.283689 C -2.395372 -0.050538 1.513266 O -2.329019 -0.040411 0.146611 C -3.631695 -0.067059 -0.274286 C -4.432507 -0.091853 0.844078 H -5.527472 -0.116684 0.901101 N -3.629522 -0.081107 1.973357 H -2.179268 -0.062686 4.204052 H -0.000885 -0.023641 5.508574 H 3.834335 0.104972 -1.335583 H -3.803930 -0.064196 -1.354825 Pybox-X-F N 0.007708 0.001921 1.573997 O 2.356889 0.062699 0.147561 C 1.159252 0.022573 2.273568 C 1.219737 0.014830 3.685362 H 2.179792 0.032316 4.217520 C 0.001548 -0.016222 4.368349 C 2.412991 0.054622 1.513718 N 3.642561 0.077749 1.985080 C 4.454637 0.102766 0.863146 H 5.549091 0.125715 0.929061 C 3.662476 0.093467 -0.262137 C -1.213613 -0.038400 3.679629 C -1.146888 -0.027847 2.268135 C -2.396986 -0.050606 1.502023 O -2.334042 -0.040477 0.136131 C -3.637603 -0.066715 -0.280440 C -4.435308 -0.092215 0.840671 H -5.530026 -0.117289 0.901086 N -3.628844 -0.081030 1.966884 H -2.175901 -0.062945 4.207420 F -0.001424 -0.024971 5.710535 H 3.843577 0.104707 -1.341164 H -3.813244 -0.063595 -1.360427 Pybox-X-Me N 0.005256 0.001526 1.571842 O 2.356877 0.062604 0.155617 C 1.152969 0.022093 2.280219 C 1.199167 0.014132 3.690184 H 2.174125 0.032110 4.198253 C -0.005529 -0.016733 4.420110 C 2.409710 0.054342 1.522961 N 3.639465 0.077655 1.995027 C 4.453546 0.102957 0.873545 H 5.547952 0.126102 0.941374 C 3.663833 0.093668 -0.252569 C -1.202245 -0.038086 3.682295 C -1.145895 -0.028009 2.270064 C -2.397682 -0.050781 1.504994 O -2.336614 -0.040945 0.137906 C -3.641024 -0.067136 -0.278376 C -4.437568 -0.091980 0.842808 H -5.532328 -0.116711 0.903910 N -3.630329 -0.080930 1.969301 H -2.180400 -0.062434 4.183522 C -0.000353 -0.026269 5.925401 H 3.846452 0.105065 -1.331324 H -3.817175 -0.064263 -1.358273 H -1.026743 -0.050459 6.337188 H 0.516665 0.872792 6.319845 H 0.553919 -0.907929 6.308395 Pybox-X-N3 N 0.086906 -0.164540 1.922790 O 2.369139 0.218264 0.444200 C 1.266292 -0.239463 2.572642 C 1.386610 -0.499520 3.952856 H 2.372311 -0.549804 4.433274 C 0.206643 -0.692029 4.694338 C 2.485754 -0.036075 1.782814 N 3.734452 -0.064958 2.200387 C 4.495411 0.185460 1.070105 H 5.591066 0.225826 1.095092 C 3.654358 0.358788 -0.005175 C -1.035540 -0.617345 4.034318 C -1.032641 -0.351183 2.649636 C -2.317637 -0.269822 1.946508 O -2.321354 -0.013634 0.603517 C -3.643003 0.000435 0.247409 C -4.384947 -0.245949 1.379884 H -5.474846 -0.309528 1.483703 N -3.524691 -0.415612 2.452482 H -1.989158 -0.758680 4.562050 N 0.346034 -0.951152 6.069685 H 3.786526 0.569986 -1.070625 H -3.870411 0.192168 -0.805559 N -0.657991 -1.127839 6.772010 N -1.486034 -1.311776 7.546480 Pybox-X-NH2 N 0.007128 0.000398 1.580377 O 2.356672 0.062757 0.175274 C 1.151335 0.020850 2.299499 C 1.210740 0.013377 3.702823 H 2.186394 0.031903 4.208476 C -0.000064 -0.017742 4.446508 C 2.411201 0.053604 1.542876 N 3.642104 0.076862 2.011854 C 4.454552 0.102819 0.888351 H 5.549133 0.125979 0.954439 C 3.663331 0.094307 -0.235954 C -1.207086 -0.039945 3.696424 C -1.140611 -0.029481 2.293413 C -2.396363 -0.051726 1.529669 O -2.334102 -0.040982 0.162363 C -3.638487 -0.066504 -0.256587 C -4.435991 -0.091577 0.863028 H -5.530905 -0.115836 0.922885 N -3.629863 -0.081654 1.991336 H -2.185307 -0.064450 4.197047 N -0.003383 -0.025927 5.802963 H 3.843560 0.106471 -1.315081 H -3.812583 -0.062886 -1.336787 H -0.877935 -0.044679 6.325676 H 0.868779 -0.006887 6.329607 Pybox-X-NMe2 N 0.024204 0.000613 1.528556 O 2.373580 0.050336 0.122288 C 1.168497 0.010891 2.246963 C 1.233933 -0.001047 3.650110 H 2.219804 0.010318 4.129389 C 0.024754 -0.027901 4.404251 C 2.428252 0.037071 1.489740 N 3.659492 0.050188 1.958395 C 4.471944 0.073601 0.834849 H 5.566665 0.088811 0.900819 C 3.680488 0.073668 -0.289294 C -1.184644 -0.036497 3.650061 C -1.119809 -0.022342 2.246965 C -2.379822 -0.032173 1.489837 O -2.325526 -0.017340 0.122365 C -3.632653 -0.031262 -0.289159 C -4.423745 -0.053693 0.835022 H -5.518435 -0.069550 0.901322 N -3.610913 -0.054098 1.958525 H -2.170243 -0.053773 4.129502 N 0.024666 -0.043553 5.769807 H 3.860443 0.087383 -1.368440 H -3.812924 -0.022826 -1.368308 C -1.238575 -0.057027 6.497106 C 1.287133 -0.014950 6.497977 H 1.867757 0.907398 6.278212 H 1.925195 -0.888823 6.244317 H 1.079043 -0.042947 7.581653 H -1.030288 -0.085011 7.580622 H -1.849317 -0.948534 6.237886 H -1.847144 0.848339 6.282202 Pybox-X-OH N 0.005893 0.001618 1.567080 O 2.358508 0.062585 0.150510 C 1.153422 0.022425 2.274190 C 1.212199 0.014873 3.682762 H 2.184376 0.033244 4.196220 C 0.001015 -0.016705 4.400858 C 2.410769 0.054646 1.517267 N 3.639815 0.077889 1.990505 C 4.454776 0.102993 0.869716 H 5.549123 0.126093 0.938278 C 3.665633 0.093335 -0.256897 C -1.209009 -0.038876 3.678677 C -1.144990 -0.028299 2.271949 C -2.397892 -0.050952 1.506692 O -2.334135 -0.040697 0.140070 C -3.637709 -0.066817 -0.278779 C -4.436236 -0.091592 0.840921 H -5.531103 -0.116122 0.900158 N -3.630853 -0.081184 1.968922 H -2.176013 -0.063647 4.198478 O -0.056967 -0.026676 5.747656 H 0.851204 -0.008381 6.115184 H 3.848879 0.104372 -1.335541 H -3.811666 -0.063728 -1.359026 Pybox-X-OMe N -0.027413 0.001131 1.553551 O 2.344581 0.061844 0.170753 C 1.107504 0.021504 2.276845 C 1.154298 0.013733 3.688453 H 2.129005 0.031927 4.190619 C -0.067770 -0.017582 4.389548 C 2.375887 0.053696 1.538130 N 3.597739 0.076912 2.029878 C 4.429718 0.101972 0.921768 H 5.522884 0.124925 1.007022 C 3.657759 0.092718 -0.216709 C -1.268552 -0.039072 3.647309 C -1.189072 -0.028572 2.243809 C -2.432027 -0.051117 1.462560 O -2.350323 -0.042401 0.096869 C -3.648525 -0.067930 -0.339023 C -4.461487 -0.091303 0.770151 H -5.557063 -0.114931 0.815277 N -3.670890 -0.079925 1.908677 H -2.240501 -0.063684 4.157779 O -0.180745 -0.029103 5.732577 C 1.019573 -0.008235 6.515786 H 3.857373 0.103975 -1.292441 H -3.808235 -0.065805 -1.421456 H 0.695176 -0.023067 7.571090 H 1.607711 0.912625 6.320604 H 1.648025 -0.899106 6.307473 Pybox-X-Ph N 0.008289 0.074633 1.300416 O 2.380629 0.393495 -0.049044 C 1.141712 0.067689 2.029993 C 1.169105 -0.086020 3.431970 H 2.137016 -0.059948 3.950434 C -0.044101 -0.244891 4.133680 C 2.408775 0.237514 1.309834 N 3.626885 0.263025 1.810472 C 4.459567 0.447489 0.718298 H 5.550225 0.511397 0.814018 C 3.691906 0.526706 -0.420444 C -1.230058 -0.239513 3.370202 C -1.151005 -0.076805 1.971225 C -2.390140 -0.074798 1.185432 O -2.311486 0.080659 -0.171615 C -3.607891 0.042268 -0.611079 C -4.417150 -0.134069 0.487241 H -5.510423 -0.211607 0.526393 N -3.625736 -0.206476 1.622418 H -2.215731 -0.376825 3.834669 C -0.071996 -0.409257 5.608698 H 3.893179 0.663838 -1.487180 H -3.769319 0.150461 -1.687837 C -1.196268 0.005797 6.361331 C 1.025089 -0.983841 6.293346 C 0.997229 -1.140629 7.687131 C -1.220592 -0.146607 7.755693 C -0.124850 -0.721480 8.424125 H -0.145326 -0.842585 9.517989 H -2.052401 0.474746 5.853776 H -2.099824 0.191811 8.324893 H 1.900962 -1.334145 5.727322 H 1.856310 -1.598827 8.200523 Pybox-X-SMe N 0.320182 0.020971 1.495251 O 2.467307 0.277557 -0.195841 C 1.539460 0.159785 2.059241 C 1.764411 0.181266 3.448686 H 2.787844 0.298144 3.832773 C 0.656882 0.050760 4.316516 C 2.687381 0.294840 1.154224 N 3.957664 0.436670 1.471819 C 4.623334 0.518678 0.258961 H 5.711096 0.641324 0.191837 C 3.706164 0.420745 -0.761563 C -0.620975 -0.095114 3.741466 C -0.726421 -0.102780 2.333587 C -2.057234 -0.254808 1.732999 O -2.169527 -0.265991 0.369952 C -3.507559 -0.419692 0.122885 C -4.151192 -0.495509 1.336379 H -5.222460 -0.618538 1.536377 N -3.212980 -0.388674 2.350528 H -1.532487 -0.202570 4.341949 S 0.972859 0.082376 6.049883 C -0.683009 -0.108236 6.779220 H 3.753455 0.432163 -1.854598 H -3.817166 -0.453708 -0.926027 H -0.520088 -0.089581 7.873240 H -1.137097 -1.076491 6.493553 H -1.345245 0.731544 6.493610 Pybox-X-2Th N 0.047174 0.082839 1.213764 O 2.420001 0.277255 -0.155912 C 1.185343 0.026666 1.935858 C 1.221447 -0.123425 3.336126 H 2.195544 -0.157826 3.841309 C 0.005914 -0.224481 4.050363 C 2.453050 0.129966 1.203417 N 3.675371 0.099754 1.693251 C 4.506093 0.235243 0.592339 H 5.599386 0.246520 0.677909 C 3.732608 0.343911 -0.540097 C -1.186216 -0.165990 3.294681 C -1.111504 -0.012875 1.896072 C -2.357765 0.048362 1.123909 O -2.287404 0.200352 -0.233476 C -3.589062 0.223866 -0.658000 C -4.393200 0.086215 0.449743 H -5.488374 0.060774 0.501692 N -3.592894 -0.024201 1.575660 H -2.175850 -0.236753 3.768623 C -0.005315 -0.381619 5.504040 H 3.930480 0.463605 -1.609550 H -3.757693 0.339672 -1.732851 S -1.517031 -0.498929 6.392287 C 1.077137 -0.460711 6.379528 C 0.689278 -0.612898 7.742526 C -0.686629 -0.649585 7.903896 H 2.122691 -0.410582 6.046645 H -1.264094 -0.756638 8.831086 H 1.396645 -0.693095 8.579431 Pybox-X-3Py N 0.001164 0.070293 1.307005 O 2.383758 0.387987 -0.026950 C 1.130893 0.049423 2.041452 C 1.149261 -0.117415 3.442725 H 2.112228 -0.099196 3.970598 C -0.071431 -0.277230 4.129672 C 2.402477 0.218667 1.330189 N 3.617397 0.232234 1.839341 C 4.458013 0.422072 0.754427 H 5.548387 0.478530 0.857611 C 3.698015 0.517174 -0.388558 C -1.254290 -0.257460 3.363312 C -1.164610 -0.079955 1.966436 C -2.397615 -0.058718 1.172221 O -2.309085 0.112592 -0.181980 C -3.602872 0.090013 -0.629741 C -4.420477 -0.093255 0.461566 H -5.514540 -0.162537 0.492950 N -3.636899 -0.185710 1.600526 H -2.242307 -0.392930 3.823687 C -0.112325 -0.458848 5.599755 H 3.907672 0.663545 -1.452442 H -3.757423 0.212441 -1.705974 C -1.206222 -0.013493 6.373928 C 0.947211 -1.100068 6.285634 N 0.974787 -1.293330 7.613999 C -1.187594 -0.212136 7.760019 C -0.074410 -0.850107 8.334102 H -0.027640 -1.009350 9.425834 H -2.053307 0.502861 5.897526 H -2.019652 0.131550 8.391931 H 1.806377 -1.494915 5.715269 Pybox-X-3Th N 0.015295 0.115540 1.201546 O 2.405162 0.298906 -0.142484 C 1.143925 0.067216 1.935856 C 1.161756 -0.069757 3.339638 H 2.131715 -0.099203 3.852520 C -0.058216 -0.164234 4.042910 C 2.420562 0.164418 1.218591 N 3.636615 0.139856 1.724328 C 4.481423 0.265683 0.633064 H 5.573509 0.278711 0.732674 C 3.722558 0.363012 -0.510241 C -1.240767 -0.113449 3.272520 C -1.150936 0.025593 1.873583 C -2.387905 0.078169 1.085363 O -2.299926 0.215883 -0.272692 C -3.595910 0.234052 -0.714749 C -4.414443 0.107581 0.383553 H -5.510200 0.081919 0.421300 N -3.628984 0.009581 1.521169 H -2.235888 -0.178874 3.731846 C -0.090500 -0.308256 5.510125 H 3.934168 0.472835 -1.578129 H -3.750209 0.338374 -1.792919 C -1.261756 -0.404620 6.261122 C 1.080608 -0.367533 6.352308 C 0.777911 -0.504042 7.689899 S -0.941134 -0.562442 7.949805 H 1.465557 -0.574102 8.541930 H 2.113249 -0.311925 5.983492 H -2.300409 -0.391331 5.909721 Pybox-X-4Py N -0.002165 0.070501 1.295201 O 2.390454 0.320719 -0.037258 C 1.125867 0.031197 2.031346 C 1.137755 -0.125356 3.433949 H 2.100674 -0.131495 3.962069 C -0.087046 -0.245266 4.119670 C 2.402221 0.164515 1.321429 N 3.615846 0.155824 1.833722 C 4.463083 0.315845 0.749291 H 5.554183 0.348934 0.854766 C 3.708100 0.416757 -0.396599 C -1.268065 -0.204513 3.352707 C -1.172083 -0.046972 1.953450 C -2.403056 -0.008408 1.157189 O -2.309391 0.148126 -0.198365 C -3.602813 0.147946 -0.647479 C -4.425293 -0.008316 0.444466 H -5.520564 -0.054965 0.475083 N -3.645103 -0.105759 1.585177 H -2.260327 -0.309089 3.811539 C -0.132043 -0.406677 5.595139 H 3.923544 0.548107 -1.461284 H -3.753611 0.263393 -1.725018 C -1.245176 0.024187 6.349437 C 0.936440 -0.996446 6.304970 C 0.842652 -1.126138 7.698898 C -1.236457 -0.149840 7.741722 N -0.218354 -0.714370 8.420293 H -2.105622 0.510204 5.867038 H -2.100688 0.190496 8.339050 H 1.827745 -1.372116 5.781995 H 1.671736 -1.592198 8.260057 Pybox-X-Br N 0.007694 0.001856 1.545532 O 2.361352 0.062671 0.122417 C 1.158133 0.022658 2.245323 C 1.217669 0.015069 3.658603 H 2.188046 0.033147 4.171454 C 0.001609 -0.016141 4.351513 C 2.413647 0.054802 1.488713 N 3.641888 0.078187 1.963686 C 4.457137 0.103145 0.844311 H 5.551369 0.126261 0.913412 C 3.668127 0.093572 -0.283362 C -1.211465 -0.038494 3.652993 C -1.145757 -0.027967 2.239983 C -2.397633 -0.050704 1.477069 O -2.338378 -0.040434 0.111020 C -3.643109 -0.066631 -0.301756 C -4.437787 -0.091866 0.821691 H -5.532314 -0.116691 0.885183 N -3.628227 -0.081092 1.945434 H -2.183929 -0.063234 4.161599 Br -0.002300 -0.028269 6.254012 H 3.852330 0.104648 -1.361869 H -3.821752 -0.063434 -1.381251 Pybox-X-Cl N 0.015295 0.115540 1.201546 O 2.405162 0.298906 -0.142484 C 1.143925 0.067216 1.935856 C 1.161756 -0.069757 3.339638 H 2.131715 -0.099203 3.852520 C -0.058216 -0.164234 4.042910 C 2.420562 0.164418 1.218591 N 3.636615 0.139856 1.724328 C 4.481423 0.265683 0.633064 H 5.573509 0.278711 0.732674 C 3.722558 0.363012 -0.510241 C -1.240767 -0.113449 3.272520 C -1.150936 0.025593 1.873583 C -2.387905 0.078169 1.085363 O -2.299926 0.215883 -0.272692 C -3.595910 0.234052 -0.714749 C -4.414443 0.107581 0.383553 H -5.510200 0.081919 0.421300 N -3.628984 0.009581 1.521169 H -2.235888 -0.178874 3.731846 C -0.090500 -0.308256 5.510125 H 3.934168 0.472835 -1.578129 H -3.750209 0.338374 -1.792919 C -1.261756 -0.404620 6.261122 C 1.080608 -0.367533 6.352308 C 0.777911 -0.504042 7.689899 S -0.941134 -0.562442 7.949805 H 1.465557 -0.574102 8.541930 H 2.113249 -0.311925 5.983492 H -2.300409 -0.391331 5.909721 Pytacn-X-NO2 N -2.285719 1.174006 -1.589278 N -2.763172 0.447309 1.145136 N -0.353373 -0.652128 -0.215244 C -0.300848 2.612185 -1.208740 C -0.177092 2.195380 0.127710 C 1.046051 2.436054 0.735479 C 2.106449 3.036951 0.057758 C 1.869544 3.410466 -1.257046 C -1.609684 2.394715 -1.952223 C -3.640135 1.239880 -1.067241 C -3.730405 1.313850 0.473653 C -2.720323 -0.936735 0.663759 C -1.288719 -1.482680 0.551466 C 1.029527 -0.974418 0.135357 H -0.995925 1.676565 0.624050 N 1.242041 2.028694 2.136927 H 3.062674 3.203188 0.535783 H -1.385496 2.430141 -3.031031 H -2.272302 3.240945 -1.732373 H -4.186063 0.361277 -1.424512 H -4.165896 2.117173 -1.470204 H -4.778432 1.092621 0.761598 H -3.520100 2.338199 0.806904 H -3.221115 -1.000543 -0.299292 H -3.276555 -1.611429 1.337165 H -1.344954 -2.512384 0.147125 H -0.869473 -1.560156 1.559575 H 1.703851 -0.270274 -0.360879 H 1.321993 -1.998046 -0.165210 H 1.160280 -0.886766 1.217437 C -1.827006 -0.049318 -2.221296 C -0.506575 -0.630601 -1.670486 C -2.871339 0.530013 2.596934 H -1.656896 0.110750 -3.301459 H -2.623374 -0.791058 -2.139849 H 0.324050 -0.025056 -2.049856 H -0.387105 -1.641163 -2.110172 H -2.759693 1.571370 2.913492 H -2.070763 -0.054172 3.058131 H -3.842141 0.151325 2.971462 O 0.257161 1.633773 2.772249 O 2.388566 2.095612 2.609777 N 0.694006 3.205879 -1.886224 H 2.651588 3.889435 -1.839170 Pytacn-X-CO2Et N -2.498739 0.457307 -1.791962 N -2.733650 0.921603 1.040022 N -0.190923 -0.187124 0.028888 C -0.902015 2.285902 -2.346479 C -0.640407 2.563902 -0.999604 C 0.508482 3.289258 -0.683797 C 1.354332 3.714026 -1.717398 C 0.996420 3.408934 -3.024379 C -2.129555 1.477466 -2.743540 C -3.815542 0.495275 -1.181037 C -3.875169 1.221884 0.181837 C -2.416537 -0.497747 1.202325 C -0.903660 -0.774245 1.165048 C 1.231608 -0.036694 0.324256 H -1.289664 2.158175 -0.226641 H 2.260512 4.270412 -1.509601 H -1.929955 1.044765 -3.738412 H -2.974448 2.168461 -2.858234 H -4.167489 -0.534652 -1.061297 H -4.534000 0.992456 -1.848481 H -4.849275 0.974477 0.653469 H -3.869806 2.307453 0.019090 H -2.919707 -1.070299 0.426225 H -2.799939 -0.888839 2.161434 H -0.752294 -1.870547 1.230507 H -0.453600 -0.340194 2.063827 H 1.713695 0.514108 -0.489194 H 1.757480 -1.004302 0.442070 H 1.352704 0.531664 1.251104 C -1.791022 -0.807082 -1.870482 C -0.365832 -0.819145 -1.277436 C -2.786332 1.637641 2.306542 H -1.678687 -1.122505 -2.924351 H -2.403242 -1.569075 -1.384023 H 0.297299 -0.279326 -1.962814 H -0.025150 -1.875760 -1.275591 H -2.880579 2.710580 2.115986 H -1.857420 1.474429 2.859431 H -3.634732 1.316387 2.943005 N -0.104849 2.703240 -3.346816 H 1.619977 3.730674 -3.854972 C 0.805153 3.580163 0.747862 O -0.024893 3.551930 1.645106 O 2.108578 3.874423 0.943842 C 2.494000 4.181173 2.325683 C 3.982108 4.460881 2.323125 H 2.234049 3.319675 2.945658 H 1.908275 5.043256 2.653962 H 4.542954 3.588886 1.975153 H 4.302723 4.694067 3.342975 H 4.218597 5.314988 1.682406 Pytacn-X-Me N -2.028360 1.114342 -1.767341 N -2.707630 0.549341 1.010227 N 0.433629 3.900757 -1.746940 N -0.502240 -0.941383 -0.098132 C -0.235577 2.817584 -1.299342 C -0.031727 2.264574 -0.036101 C 0.914749 2.834536 0.821152 C 1.608542 3.960383 0.360776 C 1.335435 4.449614 -0.913948 C -1.243017 2.214632 -2.273164 C -3.360503 1.387720 -1.259381 C -3.468961 1.549013 0.274078 C -2.919846 -0.842501 0.625610 C -1.599403 -1.638565 0.573387 C 0.799162 -1.398801 0.381982 H -0.609387 1.385964 0.251148 C 1.190187 2.236371 2.176514 H 2.349246 4.454878 0.983156 H 1.861646 5.325851 -1.288074 H -0.686592 1.881878 -3.162225 H -1.906050 3.027042 -2.609257 H -4.029746 0.583773 -1.587680 H -3.745585 2.314852 -1.708458 H -4.549195 1.553598 0.533572 H -3.067636 2.527198 0.566738 H -3.411322 -0.872265 -0.344848 H -3.599001 -1.362392 1.325002 H -1.806173 -2.632027 0.128433 H -1.264921 -1.818460 1.600098 H 1.582780 -0.761200 -0.039851 H 1.025268 -2.447473 0.104295 H 0.833718 -1.318205 1.472284 C -1.714632 -0.223422 -2.236846 C -0.516563 -0.917712 -1.559966 C -2.720278 0.763771 2.446928 H -1.474105 -0.205538 -3.314907 H -2.610545 -0.839740 -2.132491 H 0.397369 -0.393490 -1.863500 H -0.453034 -1.940611 -1.989134 H -2.405924 1.789603 2.665693 H -2.015652 0.079196 2.929555 H -3.719140 0.604292 2.900579 H 0.312659 1.707594 2.555709 H 1.490097 3.002239 2.897284 H 2.008277 1.508832 2.107523 Pytacn-X-H N -2.046193 1.137724 -1.507675 N -2.466754 0.002132 1.129479 N -0.537810 -1.326400 -0.558032 C -0.167717 2.649670 -0.806254 C 0.160247 1.786563 0.242464 C 1.143034 2.183747 1.146528 C 1.764035 3.422140 0.978119 C 1.369873 4.214913 -0.098133 C -1.220790 2.273136 -1.842665 C -3.287291 1.378473 -0.793601 C -3.218376 1.185824 0.739341 C -2.841913 -1.248851 0.479833 C -1.611325 -2.089702 0.081802 C 0.759212 -1.973806 -0.371346 H -0.362398 0.833839 0.323619 H 2.531659 3.771107 1.661395 H -0.699451 2.065802 -2.788042 H -1.841849 3.166156 -2.020592 H -4.059915 0.720246 -1.207547 H -3.627133 2.408750 -0.975668 H -4.260593 1.189641 1.124070 H -2.709206 2.044937 1.192841 H -3.441206 -1.025239 -0.400683 H -3.480127 -1.874640 1.129595 H -1.953953 -2.939686 -0.540688 H -1.180241 -2.520939 0.990939 H 1.548159 -1.315365 -0.748666 H 0.843231 -2.944886 -0.898211 H 0.929293 -2.147155 0.695266 C -1.917189 -0.067254 -2.307898 C -0.719041 -0.973607 -1.966351 C -2.279688 -0.116040 2.564756 H -1.803598 0.185392 -3.377173 H -2.848433 -0.631883 -2.224475 H 0.198599 -0.455751 -2.269876 H -0.801650 -1.875733 -2.609237 H -1.842676 0.810019 2.952889 H -1.588610 -0.936822 2.780941 H -3.224338 -0.309613 3.111837 N 0.422624 3.849986 -0.980315 H 1.827352 5.188397 -0.262844 H 1.421447 1.536589 1.973962 Pytacn-X-Cl N -2.113451 1.121306 -1.504800 N -2.495160 0.041776 1.165323 N -0.516203 -1.259676 -0.479883 C -0.186950 2.624546 -0.930174 C 0.087038 1.821438 0.179583 C 1.147377 2.204702 0.986244 C 1.900490 3.339568 0.703451 C 1.534942 4.067406 -0.427815 C -1.328275 2.271359 -1.877478 C -3.364892 1.333685 -0.797446 C -3.291611 1.185394 0.740004 C -2.823697 -1.238995 0.544688 C -1.561693 -2.044909 0.178771 C 0.805383 -1.845364 -0.265164 H -0.513836 0.929728 0.365808 H 2.730180 3.648768 1.327709 H -0.890141 2.108226 -2.872885 H -1.970781 3.161178 -1.961925 H -4.110747 0.635704 -1.194654 H -3.742514 2.344774 -1.007032 H -4.333318 1.158349 1.123486 H -2.817810 2.075996 1.171212 H -3.423230 -1.058953 -0.345332 H -3.445786 -1.867302 1.206760 H -1.868105 -2.926132 -0.418474 H -1.119120 -2.430402 1.102727 H 1.569120 -1.165244 -0.655498 H 0.934358 -2.826969 -0.762358 H 0.973405 -1.978705 0.807144 C -1.933612 -0.101878 -2.268899 C -0.704247 -0.954049 -1.897773 C -2.335673 -0.039572 2.608178 H -1.822137 0.128866 -3.342977 H -2.843859 -0.697959 -2.175478 H 0.195538 -0.412727 -2.213275 H -0.752369 -1.875961 -2.515288 H -1.944259 0.909936 2.986788 H -1.616926 -0.826588 2.855749 H -3.285066 -0.260458 3.135333 N 0.517068 3.732281 -1.237203 H 2.090318 4.964189 -0.692281 Cl 1.549549 1.234475 2.398848 Pytacn-X-OMe N -1.952945 1.184883 -1.865796 N -2.884546 0.875231 0.875970 N 0.951938 3.398317 -2.322017 N -0.439120 -0.580004 0.145521 C -0.021487 2.756153 -1.647035 C -0.001982 2.538355 -0.269651 C 1.101877 2.996887 0.451696 C 2.130653 3.665068 -0.228532 C 2.000842 3.839915 -1.598176 C -1.203673 2.261864 -2.471510 C -3.354705 1.395117 -1.542139 C -3.642253 1.708639 -0.057646 C -2.930271 -0.565725 0.610207 C -1.565382 -1.250718 0.800030 C 0.830518 -0.998445 0.741040 H -0.808309 1.960163 0.175536 O 1.260908 2.826675 1.794030 H 3.002596 4.028924 0.304566 H 2.782201 4.355642 -2.152332 H -0.815721 1.964429 -3.460101 H -1.878256 3.111862 -2.638860 H -3.921276 0.506360 -1.843551 H -3.756037 2.230902 -2.131467 H -4.739027 1.628537 0.093347 H -3.367099 2.749080 0.156376 H -3.293001 -0.732593 -0.401170 H -3.650770 -1.073108 1.274873 H -1.664686 -2.308929 0.485307 H -1.330920 -1.262531 1.869937 H 1.639271 -0.381963 0.335767 H 1.073582 -2.060039 0.539197 H 0.792364 -0.859298 1.825328 C -1.505624 -0.166263 -2.161300 C -0.338387 -0.704645 -1.311464 C -3.206675 1.191970 2.261828 H -1.157352 -0.228182 -3.208166 H -2.363393 -0.837914 -2.084031 H 0.572206 -0.165025 -1.595427 H -0.187751 -1.762029 -1.615435 H -3.054588 2.261009 2.439569 H -2.547973 0.633051 2.933389 H -4.254575 0.944408 2.522052 C 0.145801 2.236573 2.505227 H 0.497925 2.093607 3.525676 H -0.139288 1.285570 2.050515 H -0.705418 2.922818 2.487793 Pytacn-X-NMe2 N -1.812939 1.137311 -1.985416 N -3.048713 1.073738 0.676576 N 0.860706 3.677911 -2.409648 N -0.524828 -0.357714 0.385151 C -0.033257 2.896493 -1.755959 C -0.081769 2.745940 -0.381114 C 0.870242 3.406403 0.430909 C 1.796783 4.239638 -0.244076 C 1.742041 4.330109 -1.627492 C -1.034783 2.163620 -2.642023 C -3.242964 1.337206 -1.821611 C -3.690887 1.798457 -0.418621 C -3.048597 -0.386008 0.560481 C -1.699998 -1.009330 0.966943 C 0.676434 -0.637310 1.171742 H -0.827777 2.068292 0.024112 N 0.911633 3.230507 1.790618 H 2.547411 4.807864 0.291395 H 2.456060 4.970024 -2.143907 H -0.471775 1.731849 -3.486306 H -1.716068 2.910979 -3.071877 H -3.760171 0.405595 -2.081517 H -3.597234 2.095164 -2.534000 H -4.798544 1.726035 -0.384644 H -3.436437 2.857283 -0.285080 H -3.295123 -0.665325 -0.461250 H -3.830100 -0.841062 1.193437 H -1.736898 -2.093886 0.741485 H -1.591747 -0.917337 2.052849 H 1.497819 -0.011575 0.808365 H 0.996316 -1.696157 1.111818 H 0.491590 -0.395100 2.221789 C -1.309589 -0.223590 -2.062501 C -0.240226 -0.623079 -1.027320 C -3.521436 1.531080 1.976033 H -0.838866 -0.395853 -3.047135 H -2.157821 -0.909821 -2.005035 H 0.679871 -0.073365 -1.255968 H -0.019734 -1.698098 -1.198754 H -3.379482 2.613077 2.057959 H -2.946505 1.047890 2.771821 H -4.594196 1.308453 2.141754 C -0.216097 2.618663 2.491748 H 0.142222 2.220242 3.443388 H -0.632844 1.804765 1.898504 H -1.008823 3.353355 2.693750 C 1.805945 4.050599 2.603343 H 2.829026 3.994519 2.223130 H 1.794453 3.660826 3.622088 H 1.495267 5.105388 2.624966 L4pym C -6.694879 1.015276 -0.825076 C -5.298161 1.130417 -0.759019 C -4.528060 0.101831 -0.165303 C -5.187185 -1.045153 0.342157 C -6.582119 -1.152424 0.271238 C -7.342472 -0.120021 -0.307969 C -3.061718 0.134920 -0.077447 N -2.251486 1.258761 -0.028169 C -0.959081 0.763115 0.065088 N -2.293537 -0.962304 -0.016142 N -0.996338 -0.571369 0.068845 C -2.683995 2.628207 -0.039855 C -3.316056 3.159602 1.091713 C -3.789795 4.480191 1.056682 C -3.638219 5.281917 -0.093842 C -2.993039 4.718142 -1.219759 C -2.519121 3.401815 -1.200682 C -4.145864 6.702578 -0.133911 C 0.276081 1.544191 0.180387 C 1.525939 0.889251 0.101699 C 2.662094 1.693522 0.231450 N 2.590562 3.028512 0.420929 N 0.191796 2.877140 0.379542 C 1.350757 3.543123 0.485325 H -4.810144 2.015471 -1.186159 H -7.080576 -2.046776 0.675096 H -8.438900 -0.202431 -0.359482 H -3.439278 2.538582 1.990649 H -4.288858 4.896817 1.945425 H -2.862804 5.324268 -2.130100 H -2.024606 2.965015 -2.080204 H -4.641078 6.985763 0.814680 H -4.874780 6.843383 -0.959285 H -3.315861 7.417360 -0.315480 H 1.586476 -0.196089 -0.054761 H 3.671668 1.250047 0.178947 H -7.281274 1.821158 -1.291950 H -4.583868 -1.845115 0.794386 H 1.273180 4.634075 0.644804 L2pym C -6.672765 0.995897 -0.833411 C -5.276268 1.110519 -0.760120 C -4.511654 0.094716 -0.138309 C -5.175607 -1.040209 0.388856 C -6.570308 -1.147500 0.310478 C -7.325503 -0.127025 -0.296032 C -3.045355 0.128902 -0.045100 N -2.238079 1.254386 0.001031 C -0.942454 0.761149 0.079816 N -2.274371 -0.964676 0.012354 N -0.973218 -0.571882 0.084323 C -2.669281 2.622412 -0.029521 C -3.348131 3.158045 1.073177 C -3.814562 4.479815 1.016732 C -3.607027 5.281923 -0.125354 C -2.914547 4.715652 -1.220804 C -2.450001 3.395746 -1.181566 C -4.105929 6.705100 -0.186792 C 0.278243 1.578452 0.198493 N 1.442119 0.967109 -0.114601 C 2.552746 1.709205 0.012694 C 2.521474 3.049862 0.433937 N 0.134727 2.848794 0.628474 C 1.256829 3.577516 0.735946 H -4.783389 1.984755 -1.204177 H -7.072669 -2.032539 0.729834 H -8.421663 -0.209372 -0.353419 H -3.511177 2.538434 1.966640 H -4.351284 4.898831 1.882170 H -2.741682 5.320871 -2.124689 H -1.921920 2.955477 -2.039869 H -4.645707 6.988260 0.737223 H -4.793268 6.851375 -1.046181 H -3.265264 7.417089 -0.325554 H -7.254763 1.791877 -1.322377 H -4.575970 -1.830983 0.861817 H 1.140962 4.619507 1.082739 H 3.438022 3.649746 0.525631 H 3.509564 1.216782 -0.236269 Lpyrazt C -6.690187 0.998065 -0.831843 C -5.294188 1.119311 -0.759864 C -4.522635 0.098577 -0.154674 C -5.179616 -1.047306 0.357891 C -6.573729 -1.161136 0.280511 C -7.335670 -0.136156 -0.309803 C -3.056868 0.139839 -0.060709 N -2.254685 1.270957 -0.008358 C -0.959044 0.785127 0.089271 N -2.281589 -0.950191 0.002903 N -0.985345 -0.549257 0.092576 C -2.692226 2.637883 -0.029932 C -3.344810 3.171334 1.089257 C -3.819164 4.491195 1.043275 C -3.646897 5.291617 -0.105450 C -2.980713 4.726763 -1.218285 C -2.507149 3.410249 -1.188744 C -4.155329 6.711689 -0.157023 C 0.265903 1.581314 0.201397 C 1.526557 0.948469 0.040941 N 2.674695 1.627844 0.150844 C 2.576697 2.945757 0.416831 N 0.175937 2.898639 0.475825 C 1.329372 3.574886 0.576615 H -4.807503 2.002956 -1.191635 H -7.070409 -2.054719 0.688315 H -8.431476 -0.223597 -0.366138 H -3.483215 2.551916 1.987099 H -4.335001 4.908771 1.921964 H -2.834950 5.331381 -2.127291 H -1.997856 2.971976 -2.059180 H -4.666476 6.996383 0.782629 H -4.870904 6.849770 -0.994466 H -3.323441 7.427219 -0.326636 H 1.576580 -0.130374 -0.180494 H -7.277556 1.798082 -1.307562 H -4.575132 -1.841224 0.819201 H 1.264707 4.654198 0.798077 H 3.514725 3.519642 0.507944 Lpyrdt C -6.681133 1.018552 -0.827751 C -5.284223 1.130766 -0.758657 C -4.518055 0.104419 -0.156176 C -5.181476 -1.037605 0.356708 C -6.576463 -1.142339 0.282324 C -7.332934 -0.111893 -0.305443 C -3.051475 0.134304 -0.065692 N -2.239697 1.258908 -0.012321 C -0.948876 0.761599 0.080554 N -2.285707 -0.962493 -0.006670 N -0.985975 -0.572083 0.080662 C -2.671401 2.628305 -0.030485 C -3.318473 3.161656 1.091701 C -3.794386 4.480980 1.047205 C -3.630042 5.280207 -0.103363 C -2.970384 4.714686 -1.219808 C -2.495064 3.398904 -1.191741 C -4.138908 6.700140 -0.152965 C 0.290820 1.536683 0.191882 C 1.536484 0.877553 0.041780 C 2.680158 1.656294 0.171277 C 2.499912 3.029521 0.433717 N 0.189848 2.856496 0.462440 N 1.291119 3.600098 0.575432 H -4.792870 2.011814 -1.190295 H -7.078050 -2.033024 0.690468 H -8.429412 -0.192105 -0.359494 H -3.450996 2.543023 1.990916 H -4.304931 4.899086 1.928709 H -2.830272 5.318625 -2.130133 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-1.217638 C -2.503947 3.397474 -1.190468 C -4.148627 6.698273 -0.150646 C 0.274713 1.551259 0.194389 C 1.522211 0.896479 0.050621 C 2.694995 1.647197 0.171854 C 2.564033 3.018544 0.428132 N 0.170632 2.871706 0.452207 C 1.291059 3.595757 0.563313 H -4.802860 2.005146 -1.194501 H -7.091674 -2.035692 0.689450 H -8.441706 -0.195687 -0.364352 H -3.467874 2.536858 1.987604 H -4.319724 4.893883 1.927895 H -2.835966 5.318926 -2.126915 H -1.997405 2.959905 -2.062821 H -4.653906 6.983121 0.792184 H -4.869733 6.836224 -0.983411 H -3.318135 7.414165 -0.325633 H 1.550431 -0.182953 -0.152142 H 3.691342 1.193652 0.067819 F 3.659424 3.790985 0.548498 H 1.196827 4.675683 0.772073 H -7.274304 1.817640 -1.307544 H -4.594928 -1.838848 0.817888 LpytBr C -6.707041 1.024051 -0.826820 C -5.309603 1.131072 -0.758444 C -4.545897 0.099690 -0.161326 C -5.213307 -1.042119 0.347161 C -6.608649 -1.142017 0.273128 C -7.362427 -0.106504 -0.309339 C -3.079218 0.124719 -0.071334 N -2.263310 1.247081 -0.020394 C -0.972963 0.747132 0.077016 N -2.316797 -0.973446 -0.009720 N -1.015224 -0.586788 0.079408 C -2.689079 2.617779 -0.039727 C -3.323448 3.158868 1.087640 C -3.785050 4.482099 1.047502 C -3.621131 5.280332 -0.105592 C -2.971564 4.709969 -1.223777 C -2.509970 3.387804 -1.199511 C -4.151235 6.692614 -0.153143 C 0.263040 1.530359 0.190447 C 1.508682 0.870348 0.063564 C 2.682291 1.619572 0.185852 C 2.564097 2.999265 0.428188 N 0.165256 2.854185 0.434201 C 1.285364 3.576581 0.547190 H -4.815641 2.012461 -1.186429 H -7.112814 -2.032934 0.677655 H -8.459217 -0.182817 -0.362851 H -3.453003 2.541862 1.988506 H -4.282026 4.905810 1.934241 H -2.826224 5.314807 -2.132610 H -2.010097 2.946725 -2.073886 H -4.141882 7.164821 0.849063 H -5.203788 6.705541 -0.511043 H -3.562522 7.325364 -0.846230 H 1.537518 -0.211180 -0.128025 H 3.668793 1.143895 0.090909 Br 4.115485 4.090501 0.598596 H 1.175401 4.656868 0.744307 H -7.287748 1.832647 -1.296252 H -4.615313 -1.844387 0.802460 LpytCF3 C -6.739769 1.014861 -0.824543 C -5.342330 1.121088 -0.756413 C -4.578985 0.086240 -0.164882 C -5.246341 -1.057960 0.338329 C -6.641762 -1.156671 0.264963 C -7.395243 -0.117921 -0.312025 C -3.112415 0.109708 -0.075124 N -2.294927 1.229530 -0.021734 C -1.005351 0.726516 0.072190 N -2.351375 -0.991058 -0.017093 N -1.050401 -0.607494 0.070810 C -2.718385 2.601362 -0.038194 C -3.352253 3.140858 1.088544 C -3.814971 4.465128 1.048121 C -3.650456 5.263315 -0.103151 C -3.004596 4.691515 -1.224510 C -2.542182 3.371109 -1.200027 C -4.145424 6.688357 -0.148625 C 0.233052 1.505230 0.187465 C 1.475510 0.840235 0.060985 C 2.648650 1.588157 0.185195 C 2.547090 2.969370 0.428335 N 0.135482 2.830506 0.432022 C 1.262947 3.539289 0.544555 H -4.848549 2.004539 -1.180285 H -7.146117 -2.049258 0.665473 H -8.492096 -0.193415 -0.365179 H -3.484838 2.523054 1.988364 H -4.315429 4.887832 1.933244 H -2.865197 5.294311 -2.135738 H -2.047403 2.927911 -2.076270 H -4.644949 6.977063 0.796056 H -4.867162 6.834703 -0.979330 H -3.308004 7.395825 -0.324916 H 1.496972 -0.240821 -0.131394 H 3.632999 1.108676 0.091045 C 3.766031 3.845402 0.568906 H 1.148261 4.619491 0.742166 H -7.320394 1.825973 -1.289644 H -4.648459 -1.862816 0.789125 F 4.919352 3.149088 0.429957 F 3.804030 4.454457 1.783921 F 3.776319 4.836684 -0.361928 LpytMe C -6.73161 1.02066 -0.83247 C -5.33365 1.12113 -0.76291 C -4.57515 0.08879 -0.16074 C -5.24911 -1.04749 0.35146 C -6.64486 -1.14134 0.27584 C -7.39325 -0.10464 -0.31151 C -3.10810 0.10688 -0.07038 N -2.28695 1.22638 -0.01723 C -0.99783 0.72171 0.07784 N -2.35094 -0.99362 -0.01239 N -1.04609 -0.61185 0.07711 C -2.70965 2.59748 -0.03411 C -3.35697 3.13415 1.08649 C -3.82439 4.45678 1.04370 C -3.65168 5.25731 -0.10459 C -2.99234 4.68933 -1.22009 C -2.52533 3.37067 -1.19266 C -4.15286 6.68027 -0.15349 C 0.24000 1.50535 0.19013 C 1.48541 0.85442 0.04215 C 2.65365 1.61367 0.16711 C 2.57169 2.99670 0.43187 N 0.14155 2.82577 0.45450 C 1.27083 3.53562 0.56485 H -4.83497 1.99862 -1.19361 H -7.15364 -2.02837 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-3.483046 -0.000110 Bpp-X-CCPh C -3.807123 -0.319767 -0.078621 N -2.840351 0.599385 -0.036537 C -3.286946 -1.635537 -0.096428 C -1.918582 -1.477580 -0.062193 N -1.681856 -0.128500 -0.027073 C -0.423791 0.517725 0.015471 C -0.342366 1.908200 0.042869 C 0.930140 2.493504 0.107383 C 2.051119 1.650246 0.094040 C 1.834358 0.278151 0.056274 N 0.629633 -0.302350 0.025810 N 2.928550 -0.619136 0.048461 N 4.213536 -0.150025 0.065359 C 4.966813 -1.251825 0.057531 C 2.877656 -1.988157 0.030053 C 4.183081 -2.429757 0.035599 H -4.840903 -0.001689 -0.094388 H -3.833370 -2.566021 -0.129112 H -1.102282 -2.181352 -0.059322 H -1.241226 2.510077 0.028400 C 1.048067 3.957600 0.121989 H 3.058431 2.039322 0.109308 H 6.044423 -1.157335 0.066574 H 1.932210 -2.505532 0.015816 H 4.522888 -3.454424 0.024962 C 1.981697 4.715743 0.733855 C 3.040631 4.299550 1.664774 H 0.280474 4.477632 -0.447443 H 1.944949 5.785140 0.531575 C 4.278580 4.965274 1.640505 C 2.843671 3.286282 2.620058 C 5.305716 4.594513 2.507328 C 3.865116 2.924570 3.493156 C 5.104272 3.569278 3.433785 H 4.436146 5.767854 0.925107 H 1.880590 2.790974 2.683155 H 6.260267 5.110188 2.464009 H 3.693481 2.142608 4.226756 H 5.900742 3.283908 4.114166 Bpp-X-CCPh-CN C -3.784278 -0.320658 -0.004249 N -2.820968 0.602471 0.016642 C -3.258984 -1.634757 -0.015521 C -1.891193 -1.471382 -0.000708 N -1.659450 -0.120849 0.018337 C -0.404525 0.530408 0.036900 C -0.328649 1.921840 0.052280 C 0.943212 2.509358 0.088230 C 2.067503 1.672761 0.059088 C 1.855883 0.298781 0.041832 N 0.653021 -0.284375 0.037428 N 2.953717 -0.591917 0.029501 N 4.235735 -0.113839 0.034167 C 4.996176 -1.210235 0.029607 C 2.911878 -1.961576 0.023439 C 4.220110 -2.393814 0.023155 H -4.819442 -0.006969 -0.010015 H -3.801976 -2.567626 -0.031729 H -1.072507 -2.172322 -0.001505 H -1.229520 2.520665 0.050370 C 1.060271 3.973750 0.098464 H 3.073263 2.065981 0.044267 H 6.073071 -1.108413 0.030529 H 1.970128 -2.485814 0.020506 H 4.566901 -3.416106 0.018609 C 1.998871 4.729773 0.703853 C 3.061225 4.306717 1.625850 H 0.293689 4.495404 -0.470362 H 1.970719 5.798795 0.501571 C 4.302385 4.967550 1.589892 C 2.862982 3.298497 2.587847 C 5.333156 4.604726 2.445812 C 3.878072 2.932302 3.457280 C 5.126477 3.577963 3.383243 H 4.461155 5.764990 0.870717 H 1.899065 2.808444 2.661802 H 6.291246 5.109804 2.399876 H 3.714550 2.157469 4.197611 C 6.176863 3.202913 4.272456 N 7.034442 2.896719 4.997518 Bpp-X-CCPh-NO2 C -3.749477 -0.300881 0.085702 N -2.785958 0.622141 0.081854 C -3.224594 -1.615099 0.065285 C -1.856972 -1.452168 0.046018 N -1.624854 -0.101472 0.056465 C -0.370526 0.550042 0.044772 C -0.296406 1.941913 0.047283 C 0.975189 2.529095 0.057527 C 2.100272 1.694457 0.014553 C 1.890333 0.319839 0.011821 N 0.687861 -0.263579 0.033208 N 2.988658 -0.569431 -0.010694 N 4.270243 -0.089736 -0.019670 C 5.031773 -1.185280 -0.029310 C 2.948392 -1.939350 -0.014100 C 4.257000 -2.369813 -0.026626 H -4.784494 0.012739 0.104775 H -3.768160 -2.547760 0.064416 H -1.038104 -2.152658 0.026872 H -1.198249 2.538999 0.058969 C 1.097508 3.993598 0.066750 H 3.105057 2.089220 -0.020515 H 6.108575 -1.082666 -0.038639 H 2.007034 -2.464263 -0.007133 H 4.605086 -3.391675 -0.033320 C 2.032289 4.734463 0.695847 C 3.062803 4.275768 1.634578 H 0.348812 4.522796 -0.518388 H 2.030676 5.804814 0.500176 C 4.327156 4.894257 1.623346 C 2.809481 3.266160 2.584255 C 5.330950 4.483843 2.489429 C 3.796504 2.852097 3.463569 C 5.051818 3.459879 3.394368 H 4.525687 5.691137 0.914104 H 1.826180 2.814413 2.639029 H 6.311367 4.942055 2.472622 H 3.607131 2.078926 4.196947 N 6.102412 3.019605 4.311627 O 7.208471 3.580490 4.254314 O 5.842865 2.102713 5.107356 Bpp-X-Cl C -3.800872 0.179373 -0.001562 N -2.774140 1.030101 -0.002632 C -3.372434 -1.170213 0.001990 C -1.997264 -1.108353 0.002551 N -1.667780 0.222829 -0.000156 C -0.374260 0.783496 -0.001150 C -0.216064 2.170322 -0.004550 C 1.094536 2.630077 -0.005296 C 2.179514 1.762968 -0.002759 C 1.870509 0.401754 0.000029 N 0.631150 -0.095133 0.001097 N 2.906030 -0.554944 0.001122 N 4.217003 -0.158580 -0.000005 C 4.905002 -1.300709 -0.000055 C 2.777224 -1.920280 0.001293 C 4.054751 -2.432974 -0.000478 H -4.810551 0.567421 -0.003151 H -3.983070 -2.060342 0.003735 H -1.231154 -1.866480 0.004678 H -1.066922 2.835586 -0.007048 Cl 1.387075 4.350586 -0.010352 H 3.202448 2.109613 -0.003606 H 5.986223 -1.268177 -0.001285 H 1.803773 -2.383030 0.001656 H 4.337137 -3.474854 -0.001971 Bpp-X-CO2H C -3.864918 -0.001715 0.100569 N -2.858553 0.864888 -0.018558 C -3.405863 -1.336274 0.216448 C -2.033187 -1.247570 0.161779 N -1.734681 0.083536 0.020785 C -0.455131 0.666993 -0.078802 C -0.314383 2.047288 -0.216762 C 0.984815 2.545506 -0.308064 C 2.077669 1.679091 -0.261019 C 1.797988 0.318529 -0.120800 N 0.567682 -0.189924 -0.030381 N 2.844900 -0.624727 -0.065889 N 4.150251 -0.219502 -0.151855 C 4.851290 -1.350658 -0.067431 C 2.732347 -1.984874 0.069669 C 4.014988 -2.484791 0.072113 H -4.882754 0.364157 0.098614 H -3.995283 -2.234069 0.324891 H -1.250515 -1.987064 0.208664 H -1.174270 2.700475 -0.251108 C 1.160433 4.021959 -0.454997 H 3.096744 2.028974 -0.328713 H 5.931323 -1.310079 -0.110617 H 1.765273 -2.453960 0.149512 H 4.309163 -3.519588 0.161360 O 0.238179 4.820044 -0.497056 O 2.459076 4.382216 -0.536455 H 2.497356 5.354168 -0.627296 Bpp-X-OH C -3.737568 0.249632 -0.028155 N -2.691398 1.078129 -0.045305 C -3.338360 -1.107478 0.000130 C -1.961162 -1.073505 -0.001364 N -1.603302 0.248946 -0.028667 C -0.292026 0.779091 -0.038373 C -0.097094 2.154888 -0.059811 C 1.226548 2.600916 -0.065176 C 2.280203 1.683287 -0.051796 C 1.935032 0.335297 -0.031439 N 0.684403 -0.135114 -0.024031 N 2.944495 -0.655175 -0.016494 N 4.266960 -0.304496 -0.025950 C 4.917237 -1.469826 -0.007286 C 2.769987 -2.014274 0.007649 C 4.029695 -2.571617 0.014431 H -4.738560 0.659639 -0.036495 H -3.967165 -1.984801 0.018928 H -1.210916 -1.847128 0.014612 H -0.928985 2.844986 -0.070180 O 1.432280 3.943846 -0.082972 H 3.316556 1.995932 -0.055518 H 5.998985 -1.473766 -0.010566 H 1.781173 -2.443009 0.017602 H 4.275684 -3.622678 0.031984 H 2.387069 4.129364 -0.076158 Bpp-X-OMe C -3.768347 0.206015 -0.002126 N -2.736919 1.053419 -0.008803 C -3.344764 -1.143795 -0.004003 C -1.968076 -1.084426 -0.012643 N -1.634450 0.244413 -0.015296 C -0.331326 0.797002 -0.023797 C -0.154848 2.172651 -0.024025 C 1.164519 2.646090 -0.032715 C 2.230096 1.740190 -0.041357 C 1.899294 0.386392 -0.039793 N 0.659317 -0.104842 -0.031125 N 2.926689 -0.586947 -0.047914 N 4.242552 -0.213398 -0.059313 C 4.913431 -1.366998 -0.065141 C 2.776058 -1.948953 -0.046526 C 4.045369 -2.484465 -0.057406 H -4.776555 0.597872 0.003860 H -3.957188 -2.032784 0.000349 H -1.203960 -1.844419 -0.016977 H -0.996212 2.851353 -0.017901 O 1.317591 3.990911 -0.032119 H 3.265671 2.044569 -0.048624 H 5.994980 -1.351530 -0.075129 H 1.794923 -2.394926 -0.038197 H 4.309648 -3.531151 -0.060045 C 2.671216 4.506836 -0.040186 H 3.206694 4.175188 0.853555 H 2.560789 5.589434 -0.037385 H 3.194503 4.178649 -0.942330 Bpp-X-SMe C -3.754372 0.178408 -0.048614 N -2.706423 1.003134 -0.074988 C -3.359398 -1.178521 0.014440 C -1.982846 -1.147917 0.025064 N -1.621001 0.171876 -0.029542 C -0.308960 0.700244 -0.036775 C -0.121734 2.080926 -0.055450 C 1.196202 2.546892 -0.061453 C 2.250842 1.623214 -0.048204 C 1.917904 0.274089 -0.029177 N 0.668461 -0.206687 -0.023484 N 2.936085 -0.704854 -0.016158 N 4.251612 -0.335131 -0.012162 C 4.916806 -1.489031 -0.001221 C 2.778676 -2.066089 -0.008177 C 4.045507 -2.605103 0.001614 H -4.753399 0.590738 -0.076627 H -3.990110 -2.053157 0.048436 H -1.234950 -1.921728 0.071125 H -0.981605 2.733032 -0.063333 S 1.627052 4.253546 -0.083975 H 3.289414 1.926133 -0.052671 H 5.997952 -1.475435 0.005019 H 1.795216 -2.505687 -0.010627 H 4.305539 -3.652583 0.008910 C 0.009164 5.086269 -0.098543 H 0.238612 6.152733 -0.116148 H -0.557887 4.850383 0.803549 H -0.556754 4.820245 -0.992943 Bpp-X-SOMe C -3.854275 0.020303 -0.274111 N -2.842861 0.880529 -0.398218 C -3.402160 -1.298198 -0.025317 C -2.028723 -1.206066 -0.001229 N -1.723176 0.111387 -0.227925 C -0.440213 0.693256 -0.293779 C -0.297505 2.059393 -0.539861 C 1.007592 2.539146 -0.571075 C 2.099886 1.704634 -0.394580 C 1.811892 0.356690 -0.163584 N 0.579061 -0.150386 -0.109550 N 2.855079 -0.571036 0.031965 N 4.162105 -0.164621 -0.011876 C 4.859879 -1.279042 0.208233 C 2.738263 -1.915980 0.275163 C 4.019738 -2.404076 0.393963 H -4.870249 0.379197 -0.368116 H -3.996316 -2.188118 0.116818 H -1.249928 -1.935024 0.152473 H -1.163246 2.689259 -0.694575 S 1.326462 4.295111 -0.936761 H 3.113685 2.078837 -0.432943 H 5.940427 -1.233664 0.224404 H 1.769386 -2.383860 0.338100 H 4.310973 -3.425322 0.587440 C 0.672621 4.945574 0.644648 H 0.806759 6.027069 0.601583 H 1.242448 4.499137 1.460492 H -0.387021 4.690524 0.703044 O 2.839625 4.479367 -0.903236 Bpp-Y-CO2Et C -3.538618 0.051546 -0.097058 N -2.629105 0.978418 0.162853 C -2.949580 -1.206788 -0.419620 C -1.581529 -0.977651 -0.328307 N -1.429030 0.325609 0.022149 C -0.202630 1.003697 0.239633 C -0.182234 2.336640 0.648242 C 1.069310 2.916672 0.841071 C 2.229141 2.175580 0.627009 C 2.065047 0.852841 0.218028 N 0.885101 0.264849 0.024526 N 3.186675 0.021401 -0.031590 N 4.464496 0.484559 0.165271 C 5.237821 -0.535712 -0.172551 C 3.158471 -1.260921 -0.477443 C 4.482407 -1.673215 -0.586767 H -4.590979 0.293878 -0.058756 C -3.759535 -2.399973 -0.702618 H -0.713779 -1.599949 -0.450682 H -1.102249 2.882094 0.806437 H 1.141170 3.950751 1.159515 H 3.216072 2.594754 0.765696 H 6.313126 -0.448246 -0.112719 H 2.212409 -1.729135 -0.677802 C 5.132930 -2.914144 -1.031338 O -3.223066 -3.525110 -1.228969 O -4.966289 -2.412248 -0.471639 O 6.354973 -2.976759 -1.146115 O 4.432525 -4.032864 -1.329266 C 2.977958 -4.136185 -1.190403 C -1.825178 -3.627750 -1.657005 C -1.704755 -4.899166 -2.471920 H -1.198928 -3.670358 -0.761772 H -1.575229 -2.745628 -2.251019 C 2.610888 -5.581000 -1.460094 H 2.516281 -3.466514 -1.920899 H 2.703640 -3.838235 -0.175523 H 2.895538 -5.872711 -2.474386 H 1.528073 -5.698969 -1.354993 H 3.101293 -6.245671 -0.744069 H -1.962703 -5.774264 -1.869678 H -0.671116 -5.005387 -2.815164 H -2.357406 -4.861070 -3.348010 Bpp-Y-tBu C -3.865855 -0.200566 -0.314844 N -2.899623 0.715779 -0.184073 C -3.354614 -1.527165 -0.362269 C -1.983313 -1.361066 -0.248209 N -1.746892 -0.013741 -0.144315 C -0.491910 0.619403 -0.008672 C -0.394679 2.011399 0.087905 C 0.885235 2.548824 0.219531 C 2.001492 1.714567 0.250961 C 1.770624 0.338433 0.145259 N 0.557347 -0.207091 0.018036 N 2.839029 -0.582137 0.167416 N 4.130720 -0.157714 0.297285 C 4.852530 -1.281186 0.277752 C 2.753025 -1.950283 0.068465 C 4.042424 -2.445728 0.136463 H -4.899948 0.125689 -0.371547 C -4.108651 -2.832952 -0.504973 H -1.162406 -2.066071 -0.231233 H -1.285034 2.631709 0.059641 H 1.013689 3.627543 0.298132 H 3.011205 2.100034 0.352299 H 5.933574 -1.217229 0.366775 H 1.791690 -2.433879 -0.039903 C 4.502351 -3.884713 0.076264 C -5.621648 -2.571590 -0.578459 C -3.807252 -3.735145 0.710525 C -3.653594 -3.549152 -1.794426 C 3.300745 -4.828541 -0.086194 C 5.252944 -4.232003 1.379784 C 5.457297 -4.062361 -1.123552 H -3.857667 -2.928478 -2.677931 H -4.190287 -4.502039 -1.908661 H -2.576351 -3.762868 -1.767058 H -5.985071 -2.072837 0.331007 H -6.159738 -3.523740 -0.682154 H -5.876580 -1.941673 -1.442235 H -4.118278 -3.247442 1.644784 H -2.733574 -3.956861 0.780468 H -4.348863 -4.687706 0.619427 H 2.604215 -4.734476 0.758745 H 3.646029 -5.870636 -0.128584 H 2.749908 -4.614222 -1.012813 H 4.594276 -4.115603 2.251530 H 6.125787 -3.579671 1.519642 H 5.605518 -5.272924 1.347679 H 4.946879 -3.822366 -2.066538 H 5.811024 -5.102092 -1.175021 H 6.334588 -3.407435 -1.032015 Bpp-Y-CH2OH C -3.899521 -0.196932 -0.211945 N -2.919919 0.697644 -0.074593 C -3.404311 -1.517862 -0.367791 C -2.031813 -1.380913 -0.309188 N -1.774226 -0.046031 -0.131953 C -0.509490 0.573890 -0.015982 C -0.400698 1.964162 0.054832 C 0.882560 2.493528 0.158287 C 1.990858 1.651344 0.189954 C 1.745999 0.279006 0.115352 N 0.530209 -0.263492 0.012526 N 2.811932 -0.648720 0.155535 N 4.108947 -0.216240 0.245797 C 4.827905 -1.335832 0.293450 C 2.725748 -2.015049 0.145586 C 4.015454 -2.500389 0.236685 H -4.929630 0.134338 -0.194260 C -4.197623 -2.774836 -0.576559 H -1.229119 -2.097158 -0.369961 H -1.283026 2.588221 0.025316 H 1.019989 3.568118 0.213827 H 3.000903 2.027975 0.271638 H 5.905945 -1.274105 0.365800 H 1.770074 -2.510853 0.083509 C 4.449215 -3.931773 0.251997 H -5.177987 -2.679107 -0.093791 O -3.514025 -3.954582 -0.108525 H -4.366465 -2.953494 -1.642811 H 3.583226 -4.585484 0.404724 H 5.167219 -4.112205 1.055189 O 5.153885 -4.312928 -0.959218 H -3.363784 -3.845934 0.844615 H 4.557106 -4.139578 -1.705315