21 Coordinates from ORCA-job orca E -639.886485523863 N 1.580800 0.702700 -0.227900 C 1.706200 -0.737400 -0.212600 N 0.534000 -1.567100 -0.350300 C 0.323100 1.360000 0.027400 C -0.812300 0.455300 0.081700 C -0.696700 -0.932200 -0.066200 N -2.188600 0.699000 0.278300 C -2.851200 -0.520500 0.253200 N -1.953700 -1.518800 0.042600 H -3.897300 1.934400 0.369500 O 2.813600 -1.255800 -0.169300 O 0.284900 2.574400 0.159100 C -2.828696 1.909651 0.509904 C 2.830100 1.500400 -0.196800 H -3.927100 -0.678700 0.376200 H 3.595900 1.033300 -0.831400 H 3.224900 1.579100 0.825500 H 2.643100 2.513000 -0.579300 H -2.412300 2.747800 -0.201700 H -2.604200 2.362100 1.522100 H 0.590022 -2.555035 -0.636213 21 Coordinates from ORCA-job orca E -639.907501825734 N 1.546948 0.684001 -0.223586 C 1.699406 -0.731205 -0.221628 N 0.529616 -1.517511 -0.321294 C 0.315847 1.371078 0.022191 C -0.806656 0.465286 0.070150 C -0.691976 -0.916385 -0.075799 N -2.156339 0.702995 0.264629 C -2.770480 -0.528369 0.225205 N -1.905136 -1.529906 0.017058 H -3.893896 1.927379 0.367663 O 2.805328 -1.250716 -0.190919 O 0.279920 2.592391 0.153889 C -2.802289 1.946665 0.513104 C 2.778460 1.463581 -0.195900 H -3.848331 -0.680247 0.349011 H 3.533886 0.981991 -0.840422 H 3.182145 1.538269 0.832909 H 2.567127 2.479206 -0.572021 H -2.411348 2.749590 -0.162236 H -2.594456 2.361635 1.527872 H 0.596750 -2.504113 -0.566084 21 Coordinates from ORCA-job orca E -639.912617891070 N 1.534158 0.667492 -0.205355 C 1.706785 -0.735967 -0.239302 N 0.532795 -1.488040 -0.286874 C 0.315967 1.373832 0.030803 C -0.805694 0.472260 0.065677 C -0.692321 -0.906701 -0.082935 N -2.154820 0.705461 0.253491 C -2.748958 -0.526326 0.203382 N -1.893302 -1.529212 -0.001038 H -3.888455 1.906218 0.358777 O 2.813219 -1.258308 -0.257537 O 0.285167 2.598523 0.163592 C -2.793764 1.972376 0.511657 C 2.758947 1.450591 -0.196691 H -3.831936 -0.662506 0.323464 H 3.499166 0.973678 -0.863264 H 3.190163 1.515175 0.824667 H 2.516754 2.470273 -0.545897 H -2.400701 2.755506 -0.154564 H -2.601221 2.339439 1.540351 H 0.612577 -2.488147 -0.468614 21 Coordinates from ORCA-job orca E -639.914166275832 N 1.534991 0.661005 -0.178809 C 1.712795 -0.740173 -0.262855 N 0.535277 -1.482552 -0.260661 C 0.316835 1.372519 0.043478 C -0.807832 0.473146 0.068693 C -0.695885 -0.906962 -0.081091 N -2.162898 0.704463 0.248472 C -2.755264 -0.525633 0.192593 N -1.899307 -1.530484 -0.006346 H -3.885914 1.894145 0.345542 O 2.816797 -1.261674 -0.349404 O 0.288152 2.597075 0.181097 C -2.793469 1.985648 0.505166 C 2.759122 1.453343 -0.193469 H -3.841521 -0.647708 0.303543 H 3.480481 0.991003 -0.890171 H 3.223639 1.497382 0.814477 H 2.495105 2.479486 -0.505281 H -2.385195 2.758714 -0.170002 H -2.607666 2.325714 1.543444 H 0.626283 -2.492841 -0.374625 21 Coordinates from ORCA-job orca E -639.914477442015 N 1.538430 0.661340 -0.154504 C 1.712377 -0.738827 -0.279411 N 0.535440 -1.485096 -0.250551 C 0.317376 1.370704 0.060550 C -0.808781 0.471346 0.081822 C -0.697325 -0.909988 -0.067787 N -2.167207 0.702503 0.249843 C -2.761942 -0.526664 0.194277 N -1.903613 -1.532111 0.000340 H -3.884360 1.892968 0.328279 O 2.812990 -1.257391 -0.408583 O 0.286212 2.595600 0.188639 C -2.794864 1.989973 0.494234 C 2.763007 1.457146 -0.189124 H -3.849711 -0.641659 0.295370 H 3.464594 1.009484 -0.914758 H 3.256013 1.476836 0.805251 H 2.489023 2.489870 -0.466704 H -2.374326 2.749835 -0.188303 H -2.612006 2.327887 1.534105 H 0.633201 -2.498138 -0.339194 21 Coordinates from ORCA-job orca E -639.914531021228 N 1.539603 0.663010 -0.143250 C 1.710749 -0.736708 -0.279824 N 0.535321 -1.487330 -0.246534 C 0.315093 1.371607 0.052832 C -0.809680 0.470587 0.084059 C -0.697406 -0.911590 -0.060511 N -2.168012 0.701170 0.251666 C -2.764067 -0.527554 0.194568 N -1.904272 -1.532832 0.003753 H -3.883968 1.894251 0.326654 O 2.809720 -1.252757 -0.429057 O 0.281765 2.596207 0.181133 C -2.795026 1.990214 0.491719 C 2.764736 1.457961 -0.184641 H -3.852057 -0.640526 0.293526 H 3.456961 1.018340 -0.924117 H 3.269607 1.462188 0.803660 H 2.488309 2.494360 -0.444862 H -2.370554 2.744800 -0.195719 H -2.608841 2.330466 1.530337 H 0.636545 -2.500248 -0.331599 21 Coordinates from ORCA-job orca E -639.914569041160 N 1.540287 0.664081 -0.133186 C 1.708859 -0.734455 -0.282690 N 0.535392 -1.488686 -0.243554 C 0.314741 1.371048 0.060414 C -0.809247 0.469361 0.092937 C -0.696692 -0.912702 -0.052929 N -2.167804 0.700401 0.253090 C -2.764209 -0.528348 0.196299 N -1.903350 -1.533538 0.009577 H -3.884121 1.896183 0.318498 O 2.807750 -1.249374 -0.436632 O 0.277602 2.597286 0.171455 C -2.795708 1.990348 0.486266 C 2.765438 1.457779 -0.182521 H -3.852336 -0.640606 0.293591 H 3.443515 1.032554 -0.943444 H 3.288237 1.439523 0.796177 H 2.485202 2.499336 -0.416654 H -2.366931 2.741366 -0.203171 H -2.610672 2.334803 1.523660 H 0.638573 -2.500746 -0.333393 21 Coordinates from ORCA-job orca E -639.914600753786 N 1.540085 0.664458 -0.130596 C 1.708613 -0.733789 -0.278287 N 0.535889 -1.488624 -0.240121 C 0.314063 1.371556 0.058800 C -0.808936 0.469196 0.095548 C -0.696156 -0.912657 -0.050865 N -2.167456 0.700459 0.253083 C -2.763351 -0.528618 0.197497 N -1.902551 -1.533505 0.010120 H -3.885017 1.896458 0.316405 O 2.808056 -1.248186 -0.432383 O 0.274907 2.598646 0.162691 C -2.796314 1.990365 0.483763 C 2.765708 1.456590 -0.181650 H -3.851365 -0.641247 0.296086 H 3.434326 1.044991 -0.958559 H 3.300698 1.419207 0.789932 H 2.482885 2.502041 -0.394676 H -2.368152 2.740449 -0.206024 H -2.610982 2.337729 1.520059 H 0.639576 -2.499904 -0.337032 21 Coordinates from ORCA-job orca E -639.914705407366 N 1.538332 0.667348 -0.119925 C 1.707359 -0.729218 -0.256456 N 0.539659 -1.488570 -0.211592 C 0.309122 1.375398 0.041124 C -0.807649 0.468853 0.107767 C -0.693114 -0.912773 -0.034970 N -2.166378 0.700925 0.251979 C -2.760198 -0.529293 0.196570 N -1.898201 -1.534154 0.020910 H -3.890085 1.896466 0.305361 O 2.811371 -1.240366 -0.400241 O 0.258089 2.606121 0.107598 C -2.800097 1.990531 0.470261 C 2.768184 1.449338 -0.178248 H -3.848038 -0.643037 0.298052 H 3.365595 1.147541 -1.058619 H 3.385141 1.274330 0.727297 H 2.475824 2.512550 -0.232251 H -2.375039 2.736728 -0.222194 H -2.613266 2.352499 1.501037 H 0.647917 -2.495601 -0.339670 21 Coordinates from ORCA-job orca E -639.914761162200 N 1.538763 0.666979 -0.117041 C 1.708975 -0.730242 -0.248885 N 0.540579 -1.489024 -0.202378 C 0.310127 1.375288 0.047602 C -0.807398 0.468768 0.111448 C -0.693071 -0.913240 -0.030326 N -2.167200 0.701201 0.250465 C -2.761022 -0.528973 0.195834 N -1.899107 -1.534244 0.021055 H -3.890285 1.894543 0.298734 O 2.811876 -1.239489 -0.404454 O 0.259747 2.605714 0.114070 C -2.801013 1.991249 0.465429 C 2.768609 1.449503 -0.180893 H -3.849340 -0.642026 0.292415 H 3.348094 1.172565 -1.081546 H 3.404114 1.248678 0.705586 H 2.475821 2.513786 -0.201968 H -2.375045 2.737147 -0.228573 H -2.617253 2.353780 1.496679 H 0.648554 -2.496349 -0.329461 21 Coordinates from ORCA-job orca E -639.914838519626 N 1.539089 0.666663 -0.121118 C 1.711601 -0.732079 -0.247435 N 0.541766 -1.489708 -0.190814 C 0.311657 1.375874 0.050964 C -0.807755 0.469555 0.108981 C -0.693514 -0.913727 -0.025852 N -2.169222 0.702024 0.245658 C -2.762990 -0.528226 0.197105 N -1.901008 -1.534523 0.024793 H -3.890961 1.889371 0.291752 O 2.814280 -1.240021 -0.400305 O 0.265757 2.604424 0.135297 C -2.802527 1.992541 0.456442 C 2.769529 1.450580 -0.184670 H -3.851850 -0.640643 0.287276 H 3.318809 1.225991 -1.118948 H 3.433669 1.198328 0.665334 H 2.479747 2.514972 -0.141907 H -2.379648 2.736663 -0.243654 H -2.620211 2.356940 1.487565 H 0.648310 -2.499381 -0.302672 21 Coordinates from ORCA-job orca E -639.914859744462 N 1.539167 0.667651 -0.117104 C 1.712555 -0.731488 -0.238671 N 0.543404 -1.490206 -0.176535 C 0.311200 1.377194 0.053499 C -0.807794 0.470123 0.110787 C -0.692486 -0.913887 -0.016585 N -2.169898 0.702384 0.242564 C -2.763642 -0.527663 0.191595 N -1.899822 -1.535031 0.034654 H -3.892260 1.887644 0.284136 O 2.815355 -1.237377 -0.394076 O 0.263542 2.605874 0.131474 C -2.804172 1.992916 0.449173 C 2.770742 1.449306 -0.187035 H -3.853004 -0.640101 0.275221 H 3.277270 1.288287 -1.158683 H 3.470773 1.135892 0.611528 H 2.488809 2.509483 -0.065583 H -2.382166 2.734629 -0.253638 H -2.622918 2.360550 1.479306 H 0.649870 -2.500562 -0.282237 21 Coordinates from ORCA-job orca E -639.914870631821 N 1.539211 0.667311 -0.118970 C 1.712062 -0.731940 -0.243945 N 0.542505 -1.490203 -0.184874 C 0.311311 1.376741 0.052875 C -0.808161 0.470259 0.105936 C -0.692731 -0.913664 -0.020743 N -2.169567 0.702175 0.242453 C -2.763257 -0.528007 0.194250 N -1.899595 -1.535001 0.033778 H -3.891829 1.888264 0.288151 O 2.814753 -1.239381 -0.394775 O 0.265100 2.605074 0.135891 C -2.803265 1.992869 0.450685 C 2.769857 1.450484 -0.185306 H -3.852338 -0.640913 0.280625 H 3.288006 1.273284 -1.147771 H 3.459770 1.152590 0.628114 H 2.486673 2.512512 -0.085171 H -2.382770 2.734082 -0.253692 H -2.619091 2.360332 1.480270 H 0.647883 -2.501253 -0.283988 21 Coordinates from ORCA-job orca E -639.914873683721 N 1.539013 0.667521 -0.118950 C 1.711628 -0.731355 -0.245016 N 0.542276 -1.489808 -0.188978 C 0.310614 1.377101 0.049866 C -0.808492 0.470561 0.102823 C -0.692563 -0.913286 -0.022717 N -2.169412 0.702051 0.241941 C -2.762407 -0.528689 0.198571 N -1.898793 -1.535083 0.034602 H -3.892658 1.888208 0.289918 O 2.814924 -1.239106 -0.391788 O 0.263944 2.605569 0.132827 C -2.803436 1.993021 0.448657 C 2.769929 1.449855 -0.182682 H -3.851107 -0.642325 0.288745 H 3.284908 1.280568 -1.148396 H 3.461843 1.144403 0.626292 H 2.488217 2.511386 -0.073758 H -2.385630 2.732480 -0.259038 H -2.615592 2.363607 1.476371 H 0.647321 -2.501062 -0.285500 21 Coordinates from ORCA-job orca E -639.914875014509 N 1.538994 0.667358 -0.119558 C 1.711798 -0.731549 -0.244339 N 0.542174 -1.489637 -0.190887 C 0.310657 1.377089 0.049505 C -0.808672 0.470790 0.100602 C -0.692560 -0.913076 -0.024111 N -2.169404 0.702076 0.241639 C -2.762326 -0.528715 0.198177 N -1.898561 -1.535127 0.035126 H -3.892828 1.888204 0.291687 O 2.815176 -1.239497 -0.390307 O 0.264380 2.605544 0.133079 C -2.803382 1.993018 0.449110 C 2.769769 1.449840 -0.182500 H -3.850947 -0.642627 0.289044 H 3.285478 1.280329 -1.147827 H 3.460878 1.145088 0.627374 H 2.488126 2.511556 -0.074831 H -2.386807 2.732388 -0.259084 H -2.614134 2.363774 1.476479 H 0.646715 -2.501211 -0.284586 21 Coordinates from ORCA-job orca E -639.914875175337 N 1.538990 0.667376 -0.119400 C 1.711847 -0.731498 -0.243810 N 0.542209 -1.489587 -0.190685 C 0.310643 1.377121 0.049491 C -0.808729 0.470830 0.100473 C -0.692575 -0.913073 -0.024079 N -2.169485 0.702061 0.241681 C -2.762371 -0.528753 0.198159 N -1.898613 -1.535162 0.035083 H -3.892971 1.887964 0.292015 O 2.815294 -1.239313 -0.389898 O 0.264285 2.605599 0.132768 C -2.803488 1.993055 0.448835 C 2.769896 1.449709 -0.182485 H -3.850994 -0.642611 0.289064 H 3.284288 1.282443 -1.148930 H 3.462121 1.142963 0.625625 H 2.488362 2.511199 -0.072104 H -2.387319 2.732216 -0.259876 H -2.613699 2.364268 1.475943 H 0.646834 -2.501191 -0.284080