**** All the contrained atoms are marked with asterisk **** 1) AMDase Fixed atom Model I R-isomer Reactant S 0.00000 0.00000 0.00000 H 1.35694 0.00000 0.00000 C -0.18903 0.00000 -1.83539 H 0.06467 0.99393 -2.21191 H -1.24912 -0.19486 -2.01611 C 0.64656 -1.06880 -2.54212 * H 1.70957 -0.90490 -2.35563 H 0.47937 -0.97883 -3.62253 C 0.20626 -2.46965 -2.12858 O -0.95468 -2.85915 -2.29623 N 1.16936 -3.23658 -1.57412 H 2.10096 -2.85622 -1.39098 C 0.87644 -4.56488 -1.08246 H 1.78640 -4.97342 -0.63989 H 0.53581 -5.22244 -1.89110 H 0.08582 -4.54080 -0.32170 O 3.70586 -2.44773 -0.56834 C 3.60360 -1.37600 0.08084 O 3.25765 -0.24825 -0.39937 C 3.94579 -1.37017 1.59089 C 3.78094 -2.74729 2.21097 C 4.71129 -3.26314 3.11691 H 5.61844 -2.70308 3.31705 C 4.50086 -4.49083 3.74780 H 5.24903 -4.87398 4.43797 C 3.34702 -5.22703 3.48727 H 3.18744 -6.18897 3.96912 C 2.40331 -4.71814 2.59183 H 1.49957 -5.28177 2.37331 C 2.61705 -3.49206 1.96713 H 1.87966 -3.10931 1.27087 C 3.05148 -0.38928 2.36456 H 3.14375 0.60942 1.94100 H 3.37126 -0.35294 3.40834 H 2.00415 -0.70717 2.32557 H 3.55590 0.39293 -1.78817 O 3.69367 0.91283 -2.64296 C 3.25728 2.17584 -2.52125 C 3.40700 3.03621 -3.62364 H 3.88649 2.64173 -4.51403 C 2.96182 4.35336 -3.55961 H 3.09472 4.99912 -4.42513 C 2.35637 4.85178 -2.40236 * H 2.00968 5.88046 -2.35385 C 2.21185 3.99715 -1.30469 H 1.75049 4.35984 -0.38908 C 2.65340 2.67639 -1.35067 H 2.55563 2.02178 -0.49294 C 5.43866 -0.87018 1.61297 O 5.71044 0.12607 2.32448 O 6.23959 -1.50518 0.87271 H 7.13191 0.80980 1.57034 O 7.81127 1.27852 1.02518 C 7.18875 1.69057 -0.17187 H 6.11914 1.43804 -0.18039 H 7.26220 2.78763 -0.27759 C 7.85649 1.06757 -1.39844 * H 7.49758 1.54481 -2.31654 H 8.93991 1.24977 -1.33818 N 7.56842 -0.34774 -1.48756 H 7.28508 -0.81723 -0.62619 C 7.58919 -0.97883 -2.68114 O 8.00352 -0.44223 -3.71811 C 6.93267 -2.35918 -2.73174 * H 7.57214 -3.04807 -3.28784 N 6.73626 -2.93912 -1.41340 H 6.16552 -2.44456 -0.72507 C 7.25393 -4.12397 -0.99966 O 7.98281 -4.84386 -1.68815 C 6.85881 -4.49349 0.43661 * H 7.28042 -5.47263 0.66976 H 7.22109 -3.73449 1.13311 H 5.77076 -4.51240 0.54227 C 5.54750 -2.19772 -3.46857 H 5.12801 -1.22619 -3.16674 O 4.65306 -3.23674 -3.13126 H 4.35374 -3.05509 -2.22033 C 5.73576 -2.21017 -4.97757 H 6.48877 -1.47273 -5.26173 H 4.78601 -1.99298 -5.47665 H 6.07120 -3.20659 -5.28940 TS1 S 0.00000 0.00000 0.00000 H 1.35323 0.00000 0.00000 C -0.22749 0.00000 -1.82646 H 0.12830 0.95033 -2.23035 H -1.30831 -0.07016 -1.97617 C 0.45754 -1.17093 -2.53148 * H 1.53987 -1.10994 -2.39502 H 0.25629 -1.09349 -3.60766 C -0.09794 -2.50584 -2.05405 O -1.28586 -2.80354 -2.22555 N 0.78243 -3.31933 -1.43045 H 1.73808 -3.00917 -1.24097 C 0.32298 -4.54309 -0.80726 H 1.14591 -4.97363 -0.23666 H -0.51446 -4.34015 -0.13047 H -0.02534 -5.26402 -1.55828 O 3.60789 -2.47795 -0.86060 C 3.39239 -1.66176 0.11811 O 3.47725 -0.36619 -0.10169 C 3.06876 -2.10863 1.44136 C 2.95683 -3.51174 1.80112 C 2.45178 -3.88236 3.08106 H 2.11928 -3.10775 3.76062 C 2.37298 -5.20505 3.50168 H 1.97720 -5.41915 4.49410 C 2.78777 -6.25309 2.67709 H 2.72653 -7.28737 3.00701 C 3.27832 -5.92430 1.40968 H 3.60510 -6.71336 0.73386 C 3.35648 -4.60517 0.97703 H 3.71093 -4.38435 -0.01798 H 3.32153 0.32412 -1.39599 O 3.13223 0.94828 -2.20144 C 2.67709 2.13764 -1.77939 C 2.14860 3.03248 -2.72744 H 2.12438 2.72016 -3.76684 C 1.67059 4.27881 -2.32957 H 1.26169 4.95594 -3.07685 C 1.70750 4.66394 -0.98748 * H 1.32975 5.63677 -0.68354 C 2.23623 3.77996 -0.04711 H 2.27463 4.05866 1.00318 C 2.71764 2.53390 -0.42660 H 3.13154 1.85952 0.31001 C 2.46112 -1.10188 2.39527 H 2.63114 -0.08949 2.03075 H 2.89580 -1.16289 3.39934 H 1.37456 -1.24600 2.50441 H 4.76097 0.46711 0.63096 O 5.47875 1.05368 0.98075 C 6.07201 1.72066 -0.11599 H 5.42008 1.69435 -0.99787 H 6.22682 2.77780 0.15228 C 7.42312 1.10492 -0.49001 * H 7.88976 1.64531 -1.31755 H 8.09193 1.14705 0.38048 N 7.25029 -0.26976 -0.91971 H 6.72526 -0.88479 -0.30896 C 7.51410 -0.68042 -2.18427 O 8.15178 -0.00701 -3.00040 C 6.82504 -1.98787 -2.59931 H 7.50287 -2.52871 -3.26316 N 6.48721 -2.85770 -1.48123 H 5.53179 -2.82402 -1.11904 C 7.33521 -3.82520 -1.04049 O 8.47992 -3.96583 -1.47775 C 6.76075 -4.77720 0.01109 * H 5.97079 -4.32927 0.61006 H 7.57709 -5.11370 0.65335 H 6.34531 -5.65390 -0.49931 C 5.51094 -1.56414 -3.36136 H 5.09451 -0.69982 -2.82532 O 4.55736 -2.60047 -3.39826 H 4.06915 -2.54359 -2.54627 C 5.83236 -1.15431 -4.79192 * H 6.62635 -0.40508 -4.80926 H 4.93146 -0.75725 -5.26901 H 6.16313 -2.03455 -5.35625 O 6.11738 -2.02513 1.38970 C 5.46968 -1.83331 2.36125 O 5.18910 -1.63213 3.48901 Intermediate S 0.00000 0.00000 0.00000 H 1.37224 0.00000 0.00000 C -0.28998 0.00000 -1.82297 H -0.05728 0.98680 -2.23091 H -1.36596 -0.17254 -1.91917 C 0.47377 -1.06893 -2.61279 * H 1.53524 -0.81269 -2.64792 H 0.10144 -1.06742 -3.64334 C 0.26514 -2.46261 -2.03655 O -0.81178 -3.05800 -2.16079 N 1.33958 -2.96034 -1.37790 H 2.17651 -2.37976 -1.25389 C 1.26362 -4.19046 -0.62260 H 0.25686 -4.59422 -0.74308 H 1.46226 -4.00001 0.43748 H 1.99284 -4.92647 -0.98593 O 3.86074 -1.51214 -1.11478 C 3.87596 -0.27616 -0.70005 O 4.30861 0.65229 -1.54512 C 3.44577 0.09083 0.59975 C 3.25293 -0.85191 1.68271 C 2.85742 -0.38827 2.97170 H 2.67869 0.66895 3.12513 C 2.68772 -1.24442 4.05541 H 2.37728 -0.82727 5.01314 C 2.90822 -2.61722 3.93564 H 2.77467 -3.28609 4.78288 C 3.30009 -3.10364 2.68325 H 3.48577 -4.16930 2.55142 C 3.46197 -2.26042 1.59116 H 3.75874 -2.66753 0.63538 H 3.44880 0.91188 -2.73286 O 2.87378 1.04045 -3.58529 C 2.35489 2.26317 -3.74051 C 1.49400 2.47932 -4.83503 H 1.27608 1.63531 -5.48233 C 0.95762 3.73958 -5.08240 H 0.30152 3.87546 -5.93990 C 1.25233 4.82332 -4.24943 * H 0.83274 5.80585 -4.44526 C 2.09141 4.60612 -3.15259 H 2.33780 5.42853 -2.48504 C 2.63640 3.35111 -2.88924 H 3.31733 3.21510 -2.05788 C 3.35456 1.55869 0.94406 H 3.50143 2.16982 0.05652 H 2.36957 1.82485 1.35643 H 4.10145 1.87329 1.69129 H 5.10808 2.13738 -1.30659 O 5.58336 3.00050 -1.43320 C 6.05851 3.02644 -2.76461 H 6.27337 4.07348 -3.01949 H 5.29790 2.66356 -3.47061 C 7.33406 2.20142 -2.94031 * H 7.72452 2.27280 -3.96068 H 8.10196 2.59035 -2.25538 N 7.06693 0.80279 -2.66490 H 6.28826 0.58794 -2.04052 C 7.50673 -0.19112 -3.47235 O 8.29073 -0.02160 -4.41069 C 6.84811 -1.54982 -3.19884 H 7.51750 -2.30516 -3.61989 N 6.67216 -1.83616 -1.78055 H 5.71815 -1.82358 -1.40688 C 7.69588 -2.32289 -1.03620 O 8.84240 -2.46653 -1.46899 C 7.35795 -2.70720 0.40650 * H 6.31965 -2.50947 0.68493 H 8.02218 -2.15500 1.07711 H 7.57064 -3.77288 0.53746 C 5.46812 -1.57779 -3.94231 H 4.99148 -0.60261 -3.78634 O 4.62612 -2.59958 -3.46040 H 4.20368 -2.22491 -2.64990 C 5.69098 -1.79753 -5.43326 * H 6.42467 -1.08978 -5.82741 H 4.74362 -1.68821 -5.96893 H 6.06476 -2.81510 -5.59596 TS2 C -3.56839 0.31246 -2.61857 C -4.87520 0.79123 -2.65244 C -5.54025 1.14325 -1.47838 * C -4.85660 0.99480 -0.26922 C -3.55228 0.51240 -0.23060 C -2.84865 0.15590 -1.41019 C -1.48499 -0.40534 -1.42661 N -0.24298 3.09829 0.55277 C 1.04375 3.19692 1.23324 * C 2.22475 3.42792 0.28055 O 3.20056 4.10753 0.60777 C 1.34682 1.92184 2.08121 O 0.21441 1.51275 2.81742 C 2.48678 2.18277 3.05833 C 4.65475 -4.08108 -1.41776 C 3.69075 -3.30362 -2.06182 C 4.83276 -3.92257 -0.04053 * C 2.92061 -2.38074 -1.36015 C 4.07176 -3.00413 0.67642 C 3.10722 -2.21330 0.02508 * O 2.42271 -1.32263 0.75756 N 2.15048 2.73428 -0.88088 C 3.30175 2.52492 -1.73776 * C 3.42111 1.03920 -2.09388 O 2.29820 0.57435 -2.81806 C -2.28225 4.07792 -0.42976 C -0.85798 4.22833 0.10505 O -0.31054 5.33234 0.12338 C -0.42925 -3.01608 1.90224 C -1.74682 -2.92925 2.65009 O -2.19510 -3.85913 3.32751 C -0.58027 -3.79834 0.57420 S -1.98222 -3.33772 -0.54321 N -2.38413 -1.73795 2.48463 C -3.78200 -1.58202 2.81236 H 1.64190 1.13017 1.38324 H 2.75437 1.24601 3.55509 H 3.36150 2.59730 2.55316 H 2.15705 2.89680 3.82200 H -0.25422 0.89474 2.21176 H 1.01898 4.07234 1.88920 H -0.76022 2.22543 0.64660 H 5.57336 -4.52399 0.48303 H 3.53034 -3.41039 -3.13194 H 4.20142 -2.87278 1.74592 H 2.19797 -1.76337 -1.87737 H 1.72932 -0.82247 0.20823 H 4.31082 0.89195 -2.72198 H 3.56575 0.46467 -1.16902 H 1.60792 0.32548 -2.15736 H 4.18449 2.88151 -1.19879 H 1.36586 2.10026 -0.99333 H -2.64654 3.04764 -0.44238 H -2.31245 4.47769 -1.44717 H 0.36718 -3.73042 0.02965 H -0.74511 -4.85267 0.81916 H -1.68114 -1.74371 -0.92988 H -0.03553 -2.01802 1.70087 H -3.96065 -0.64324 3.35204 H -4.40023 -1.58561 1.90599 H -1.98069 -1.10094 1.79871 H -3.09213 0.05644 -3.55731 H -5.37688 0.89200 -3.61396 H -6.56222 1.51389 -1.50407 H -5.34804 1.25104 0.66730 H -3.04664 0.41559 0.71580 C -0.52599 -0.02814 -0.40111 O -0.92851 0.21715 0.79094 O 0.74121 -0.02510 -0.69006 H 5.24871 -4.80202 -1.97365 H 3.20753 3.10779 -2.66554 H -2.94764 4.68952 0.18656 H -4.06881 -2.42358 3.44577 H 0.29302 -3.54433 2.53479 C -0.90907 -0.75882 -2.78937 H -1.59270 -1.42272 -3.33084 H -0.69561 0.10817 -3.43162 H 0.02110 -1.31271 -2.65904 Product S 0.00000 0.00000 0.00000 C 1.84369 0.00000 0.00000 H 2.21726 0.00000 1.03094 H 2.20957 -0.91651 -0.48126 C 2.50158 1.18988 -0.72184 H 2.12146 1.26849 -1.74545 * H 3.58692 1.02365 -0.78693 C 2.33374 2.49786 0.04196 O 2.83019 2.65332 1.16298 N 1.66031 3.49034 -0.60360 H 1.20434 3.31042 -1.49290 C 1.44388 4.78449 0.00094 H 2.00964 4.80790 0.93394 H 0.38290 4.95578 0.21601 H 1.79296 5.58848 -0.65987 O 0.45415 3.38864 -3.31375 C -0.24334 2.34781 -3.51171 O -0.01452 1.52490 -4.45996 C -1.34959 2.01054 -2.52419 H -0.84038 1.36187 -1.77542 C -1.88175 3.21801 -1.79072 C -1.77956 3.28980 -0.39646 H -1.26173 2.48521 0.12654 C -2.30965 4.38360 0.29206 H -2.21931 4.42995 1.37493 C -2.94344 5.41791 -0.39801 H -3.34970 6.27160 0.14124 C -3.04595 5.35258 -1.78936 H -3.53069 6.15775 -2.33751 C -2.52088 4.25956 -2.47566 H -2.59840 4.21759 -3.55866 C -2.47936 1.17524 -3.14020 H -2.08534 0.25076 -3.56550 H -3.20657 0.91501 -2.36510 H -3.00693 1.71906 -3.93307 H 1.24455 0.34823 -4.18497 O 2.01350 -0.23309 -4.39554 C 1.80814 -1.52908 -4.04303 C 0.99143 -1.91765 -2.97241 * H 0.49614 -1.17863 -2.33581 C 0.85425 -3.27552 -2.68247 H 0.22833 -3.54970 -1.83693 C 1.51188 -4.25776 -3.43280 H 1.39307 -5.31022 -3.19032 C 2.32703 -3.85631 -4.49391 H 2.84783 -4.59734 -5.09657 C 2.47448 -2.50484 -4.79910 H 3.09594 -2.17349 -5.62560 H -1.05326 0.50547 -5.51490 O -1.36193 -0.01184 -6.28817 C -0.20156 -0.45035 -6.97300 H 0.60836 -0.68731 -6.27679 H -0.46139 -1.36757 -7.51892 C 0.30304 0.58488 -7.97928 * H 1.18611 0.21784 -8.51300 H -0.48526 0.76994 -8.72484 N 0.66296 1.81707 -7.31108 H 0.23615 2.00487 -6.40756 C 1.74724 2.54488 -7.65446 O 2.45295 2.31403 -8.64065 C 2.10484 3.64126 -6.64263 H 2.66266 4.40443 -7.19217 N 0.94045 4.27891 -6.03756 H 0.72977 4.04806 -5.06502 C 0.32295 5.34180 -6.60952 O 0.59772 5.77646 -7.72923 C -0.77735 5.98905 -5.76297 * H -0.83464 5.58701 -4.74820 H -0.59132 7.06585 -5.72011 H -1.74056 5.84131 -6.26244 C 3.00372 3.01213 -5.52530 H 2.58301 2.03254 -5.27291 O 3.06329 3.82971 -4.37208 H 2.25615 3.64628 -3.85196 C 4.42210 2.83104 -6.04714 * H 4.41476 2.31514 -7.01014 H 5.01809 2.26570 -5.32536 H 4.88272 3.81631 -6.18148 Fixed atom Model I S-isomer Reactant S 0.00000 0.00000 0.00000 H 1.35181 0.00000 0.00000 C -0.20317 0.00000 -1.83385 H 0.02694 0.99835 -2.21484 H -1.26223 -0.21343 -2.00044 C 0.64722 -1.04540 -2.55346 * H 1.70741 -0.85348 -2.37608 H 0.45734 -0.95802 -3.63224 C 0.25351 -2.45767 -2.13856 O -0.91201 -2.86201 -2.22109 N 1.26581 -3.22394 -1.67930 H 2.20831 -2.84108 -1.56354 C 1.01528 -4.54722 -1.15723 H 1.93421 -4.90965 -0.69148 H 0.21150 -4.52702 -0.41193 H 0.71432 -5.24819 -1.94655 O 3.89688 -2.45509 -0.92211 C 3.80337 -1.33632 -0.35181 O 3.27129 -0.29684 -0.85264 C 4.38165 -1.18604 1.09068 C 3.37068 -0.44322 1.95054 C 2.52476 -1.13300 2.82812 H 2.62284 -2.20646 2.93787 C 1.53142 -0.47709 3.55803 H 0.88400 -1.05049 4.21757 C 1.36112 0.89764 3.42793 H 0.58006 1.41152 3.98297 C 2.19647 1.60202 2.55802 H 2.06861 2.67373 2.43143 C 3.18368 0.94399 1.83030 H 3.82553 1.49507 1.16066 C 4.74097 -2.56253 1.66924 H 5.55181 -2.99017 1.08895 H 3.89656 -3.25445 1.61303 H 5.05927 -2.46791 2.71373 C 5.73372 -0.40701 0.84875 O 5.97671 0.63887 1.49135 O 6.48481 -0.94385 -0.01669 H 3.79968 0.78411 -1.90176 O 4.10409 1.45928 -2.57540 C 3.37012 2.58265 -2.53667 C 3.65632 3.58805 -3.47745 H 4.45707 3.40869 -4.18755 C 2.92524 4.77282 -3.49083 H 3.16779 5.53506 -4.22800 C 1.89191 4.99180 -2.57449 * H 1.31933 5.91473 -2.58685 C 1.61490 3.99290 -1.63529 H 0.82034 4.13352 -0.90597 C 2.33973 2.80216 -1.60400 H 2.11885 2.04049 -0.86468 H 7.31830 1.38675 0.63555 O 7.92426 1.88531 0.03558 C 7.17123 2.24752 -1.10132 H 6.12512 1.93071 -1.01454 H 7.16893 3.34598 -1.21842 C 7.75673 1.65458 -2.38196 * H 7.28718 2.10967 -3.26082 H 8.82901 1.89940 -2.42267 N 7.54951 0.22471 -2.45049 H 7.34197 -0.24470 -1.56723 C 7.49623 -0.40891 -3.64108 O 7.76942 0.14380 -4.71556 C 6.92927 -1.83253 -3.61889 * H 7.50115 -2.47113 -4.29402 N 6.99219 -2.42888 -2.29217 H 6.46645 -1.98884 -1.53403 C 7.65061 -3.56695 -1.96814 O 8.33531 -4.23151 -2.74997 C 7.45983 -3.97168 -0.49763 * H 8.17499 -4.76013 -0.25570 H 7.58804 -3.10615 0.15591 H 6.44098 -4.34435 -0.35768 C 5.42174 -1.75523 -4.07016 H 4.99826 -0.84837 -3.61407 O 4.68887 -2.89026 -3.65700 H 4.45331 -2.76498 -2.71626 C 5.31533 -1.65079 -5.58424 H 5.95234 -0.84356 -5.95096 H 4.27638 -1.47379 -5.87998 H 5.64273 -2.59633 -6.03197 TS1 S 0.00000 0.00000 0.00000 H 1.35059 0.00000 0.00000 C -0.27256 0.00000 -1.82307 H -0.02539 0.98785 -2.21981 H -1.34721 -0.16934 -1.93345 C 0.49584 -1.07727 -2.59386 * H 1.56753 -0.86631 -2.56081 H 0.18639 -1.03131 -3.64514 C 0.18963 -2.47619 -2.07768 O -0.93708 -2.97630 -2.17942 N 1.23216 -3.10965 -1.49857 H 2.13827 -2.63417 -1.37230 C 1.04114 -4.39533 -0.87006 H 1.99350 -4.71764 -0.44488 H 0.69585 -5.14379 -1.59377 H 0.29284 -4.34149 -0.06939 O 3.76585 -1.89076 -1.20878 C 3.73360 -0.79763 -0.49121 O 3.96144 0.34837 -1.06601 C 3.46178 -0.90239 0.91144 C 3.17051 0.21895 1.79794 C 2.64058 -0.02836 3.09543 H 2.42672 -1.04653 3.39443 C 2.38914 0.99016 4.00934 H 1.98843 0.73088 4.98882 C 2.63889 2.32386 3.68731 H 2.44656 3.12069 4.40192 C 3.14120 2.60037 2.41166 H 3.34981 3.62774 2.11955 C 3.39767 1.59076 1.49344 H 3.79628 1.85484 0.52995 H 3.48467 0.73231 -2.42851 O 3.22797 1.10981 -3.35452 C 2.69369 2.33790 -3.27877 C 2.55937 3.07927 -4.46806 H 2.89840 2.62094 -5.39232 C 2.02574 4.36545 -4.44958 H 1.94336 4.91900 -5.38319 C 1.60757 4.95035 -3.25046 * H 1.19528 5.95549 -3.23489 C 1.72635 4.20768 -2.07107 H 1.40499 4.63407 -1.12373 C 2.26025 2.92097 -2.07160 H 2.36165 2.36100 -1.14939 C 3.17089 -2.28913 1.44161 H 3.53797 -3.03332 0.73476 H 3.66486 -2.46529 2.40513 H 2.09421 -2.47427 1.58785 H 4.13555 -2.40985 -2.78843 O 4.60376 -2.69457 -3.60861 C 5.49670 -1.64305 -3.89516 H 5.05544 -0.68702 -3.58581 C 5.74659 -1.62237 -5.39779 H 6.52505 -0.90197 -5.65580 H 4.81746 -1.37391 -5.91890 H 6.06807 -2.61955 -5.72075 C 6.85312 -1.79480 -3.11720 * H 7.50383 -2.51099 -3.62615 N 6.61239 -2.27105 -1.75987 H 5.64168 -2.29046 -1.43209 C 7.59313 -2.92026 -1.07868 O 8.74696 -3.02826 -1.49952 C 7.20159 -3.53484 0.26724 * H 6.13883 -3.43633 0.49968 H 7.77750 -3.05197 1.06037 H 7.47760 -4.59285 0.24947 C 7.55520 -0.43456 -3.18488 O 8.23845 -0.11577 -4.16330 N 7.26277 0.41030 -2.16755 H 6.67022 0.07662 -1.41653 C 7.51292 1.83689 -2.25148 * H 8.05798 2.00545 -3.18429 H 8.14042 2.15882 -1.41013 C 6.20475 2.63350 -2.21880 H 5.55819 2.29044 -3.03872 H 6.43575 3.69419 -2.39479 O 5.56119 2.54492 -0.96912 H 5.08742 1.68399 -0.91957 O 6.35408 0.07694 0.80332 C 5.95644 -0.68831 1.60815 O 5.90982 -1.42483 2.53090 Intermediate S 0.00000 0.00000 0.00000 H 1.36703 0.00000 0.00000 C -0.27058 0.00000 -1.82343 H -0.09590 1.00599 -2.21453 H -1.32978 -0.24449 -1.94251 C 0.57145 -1.01168 -2.60406 * H 1.62600 -0.72565 -2.58432 H 0.25034 -0.99158 -3.65215 C 0.37111 -2.43145 -2.08884 O -0.70840 -3.02182 -2.21655 N 1.44866 -2.97641 -1.48798 H 2.31496 -2.43923 -1.34455 C 1.37866 -4.28689 -0.88807 H 2.38898 -4.58638 -0.60099 H 0.97187 -5.01526 -1.59745 H 0.73680 -4.29259 0.00315 O 3.97740 -1.78767 -1.12803 C 3.91109 -0.57548 -0.62834 O 4.26276 0.43607 -1.39408 C 3.44535 -0.39464 0.69725 H 3.77346 0.56095 -2.75101 O 3.49603 0.71502 -3.75117 C 3.06082 1.95412 -4.00511 C 2.87521 2.33381 -5.34990 H 3.08754 1.59569 -6.11702 C 2.44115 3.61491 -5.68061 H 2.30937 3.87530 -6.72954 C 2.17671 4.56351 -4.68759 H 1.83725 5.56287 -4.94423 C 2.35372 4.18519 -3.35099 H 2.14720 4.89761 -2.55544 C 2.78592 2.90626 -3.00111 H 2.91493 2.62481 -1.96161 C 3.27178 0.87942 1.36688 C 3.69323 2.14510 0.86596 H 4.21315 2.18291 -0.07795 C 3.46962 3.32246 1.56746 H 3.82244 4.25723 1.13455 C 2.81791 3.33203 2.80664 * H 2.64730 4.26074 3.34664 C 2.39288 2.10793 3.32290 H 1.87320 2.06988 4.28005 C 2.61357 0.92208 2.63052 H 2.24603 -0.00027 3.06473 C 3.12326 -1.64335 1.49226 H 3.45984 -2.52190 0.94193 H 3.61585 -1.64115 2.47754 H 2.04557 -1.77316 1.68625 H 5.63034 1.38190 -1.34411 O 6.41603 1.97362 -1.48413 C 6.64827 2.05049 -2.87549 H 5.76697 1.73446 -3.44541 H 6.87493 3.09242 -3.14950 C 7.83153 1.15990 -3.26941 H 8.00432 1.15493 -4.34923 H 8.74289 1.52549 -2.77452 N 7.54398 -0.20184 -2.85893 H 7.01663 -0.30344 -2.00066 C 7.59296 -1.26123 -3.69961 * O 8.14506 -1.22927 -4.80356 C 6.78785 -2.48457 -3.23995 H 7.33144 -3.37054 -3.57912 N 6.63341 -2.57833 -1.79148 H 5.70960 -2.33851 -1.39976 C 7.54603 -3.25808 -1.04718 * O 8.59990 -3.70807 -1.50372 C 7.20848 -3.44328 0.43530 H 6.22448 -3.04908 0.70227 H 7.25412 -4.51115 0.66711 H 7.97332 -2.93972 1.03341 C 5.38671 -2.40894 -3.94823 H 5.05265 -1.36329 -3.90583 O 4.43877 -3.23998 -3.32040 H 4.09804 -2.70617 -2.56697 * C 5.50735 -2.84147 -5.40383 H 6.30782 -2.29739 -5.90843 H 4.55606 -2.67040 -5.91608 H 5.72885 -3.91452 -5.44162 Product S 0.00000 0.00000 0.00000 C 1.84191 0.00000 0.00000 H 2.21258 0.00000 1.03252 H 2.21550 -0.91213 -0.48404 C 2.48926 1.19931 -0.71644 * H 2.13671 1.25178 -1.75152 H 3.58078 1.06199 -0.74698 C 2.24807 2.50938 0.01578 O 2.66927 2.71294 1.15837 N 1.58220 3.47071 -0.67927 H 1.16306 3.26715 -1.58092 C 1.22602 4.71678 -0.04356 H 0.87404 5.41426 -0.80857 H 2.09697 5.14100 0.46597 H 0.43574 4.58383 0.70865 O 0.39622 3.43098 -3.39267 C -0.32489 2.39495 -3.54608 O -0.15364 1.55260 -4.48497 C -1.39518 2.11076 -2.49897 H -0.85096 1.54035 -1.71449 C -2.50713 1.22350 -3.01535 C -2.71667 -0.03834 -2.44780 H -2.02737 -0.38101 -1.67790 C -3.77515 -0.83835 -2.87796 H -3.92285 -1.81618 -2.42594 C -4.63531 -0.39334 -3.88128 H -5.45664 -1.02087 -4.21909 C -4.42386 0.85816 -4.46250 H -5.07467 1.20670 -5.26046 C -3.36967 1.65866 -4.02916 H -3.19960 2.62777 -4.49147 C -1.94287 3.38189 -1.83610 H -1.12978 3.98015 -1.42550 H -2.61872 3.11069 -1.01953 H -2.49772 4.00473 -2.54814 H 1.09487 0.32537 -4.22510 O 1.86880 -0.23661 -4.46195 C 1.72058 -1.53304 -4.08303 * C 0.94164 -1.93273 -2.98831 H 0.43787 -1.20166 -2.35068 C 0.86111 -3.28868 -2.67196 H 0.26708 -3.57232 -1.80690 C 1.53907 -4.25928 -3.41875 H 1.46461 -5.31127 -3.15612 C 2.31884 -3.84712 -4.50131 H 2.85971 -4.57985 -5.09659 C 2.41022 -2.49678 -4.83361 H 3.00684 -2.15953 -5.67556 H 0.69324 4.00688 -5.13088 N 0.96532 4.28235 -6.07698 C 0.39038 5.37946 -6.62325 O 0.72789 5.87984 -7.69764 C 2.13780 3.63001 -6.64788 * H 2.71967 4.37979 -7.18979 C -0.75886 5.97265 -5.80061 H -0.84052 5.53174 -4.80371 H -0.60462 7.05168 -5.71594 H -1.69774 5.81297 -6.34063 C 1.78189 2.52747 -7.65379 O 2.45874 2.32033 -8.66577 N 0.73356 1.76525 -7.27897 H 0.30347 1.93237 -6.37051 C 0.35710 0.56453 -7.99113 H 1.25610 0.12607 -8.43920 H -0.33322 0.80849 -8.81304 C -0.32052 -0.43442 -7.05053 * H 0.39793 -0.74364 -6.28548 H -0.59318 -1.32395 -7.63600 O -1.50546 0.08189 -6.47246 H -1.25892 0.51086 -5.63066 C 2.98541 3.00323 -5.49308 H 2.49795 2.06704 -5.19894 O 3.07555 3.87315 -4.37803 H 2.25551 3.74667 -3.86494 C 4.39536 2.69725 -5.97545 * H 4.36792 2.12568 -6.90621 H 4.93574 2.13167 -5.21134 H 4.93162 3.63554 -6.15850 Harmonic confiner Model I R-isomer Reactant C 3.66400 1.23900 -2.44200 C 4.88600 1.91100 -2.39000 C 5.03100 3.04900 -1.59500 * C 3.93600 3.50300 -0.85800 C 2.71600 2.82700 -0.91100 C 2.55700 1.67600 -1.69900 C 1.20000 0.99300 -1.87500 N 2.30900 -1.84600 1.43200 C 1.36600 -2.64700 2.19900 * C 0.68600 -3.73600 1.36400 O 0.05600 -4.64900 1.91700 C 0.22900 -1.73200 2.80900 O 0.70600 -0.43800 3.12700 C -0.33700 -2.34800 4.08300 C -6.06600 -1.26200 -1.78800 C -5.00800 -0.51300 -2.30900 C -5.90600 -1.87800 -0.54200 * C -3.81200 -0.37000 -1.60900 C -4.71900 -1.74300 0.17300 C -3.65600 -0.98400 -0.35100 * O -2.53400 -0.87700 0.37900 N 0.71500 -3.56600 0.02400 C -0.13900 -4.35100 -0.83500 * C -0.44000 -3.66000 -2.16800 O 0.67700 -3.64600 -3.02900 C 4.38300 -0.82700 0.72100 C 3.64000 -1.75100 1.69400 O 4.21300 -2.34100 2.61400 C -2.52500 2.43000 1.65100 C -1.61500 3.45400 2.32400 O -2.06400 4.43500 2.92800 C -3.51700 3.07600 0.68300 S -2.73600 3.75700 -0.84900 N -0.29300 3.18600 2.23100 C 0.68700 4.05500 2.84600 H -0.57400 -1.66000 2.06000 H -1.19200 -1.76400 4.43900 H -0.64300 -3.37900 3.89300 H 0.43200 -2.34100 4.86500 H 0.80300 0.05300 2.29100 H 1.93500 -3.11700 3.00400 H 1.97500 -1.32000 0.62100 H -6.71700 -2.47000 -0.12100 H -5.11100 -0.03100 -3.27900 H -4.58300 -2.21800 1.14000 H -2.98500 0.20200 -2.01600 H -1.86900 -0.25900 -0.05800 H -1.26500 -4.22200 -2.64000 H -0.81500 -2.64600 -1.97400 H 0.93600 -2.70200 -3.16800 H -1.07300 -4.55300 -0.29700 H 1.27200 -2.83700 -0.42700 H 4.09400 -1.04000 -0.31000 H 5.45700 -0.96000 0.86600 H -4.28100 2.35400 0.38700 H -4.00100 3.93000 1.16600 H -2.02900 2.63800 -1.14700 H -1.95100 1.65300 1.14800 H 0.58200 4.06700 3.93800 H 1.68300 3.68900 2.59100 H 0.03100 2.39100 1.67100 H 3.56100 0.35900 -3.07000 H 5.72800 1.54000 -2.97200 H 5.98300 3.57200 -1.54800 H 4.02900 4.38800 -0.23300 H 1.87900 3.18200 -0.32200 C 1.39900 -0.54100 -2.18600 O 1.84900 -1.23400 -1.23100 O 1.10000 -0.95600 -3.33200 C 0.30400 0.98600 -0.59800 O 0.82500 1.12100 0.54000 O -0.93700 0.79200 -0.82200 H -6.99500 -1.36900 -2.34200 H 0.31600 -5.33000 -1.05600 H 4.11300 0.21600 0.91500 H 0.57800 5.08800 2.49400 H -3.10200 1.94700 2.45100 C 0.46700 1.68400 -3.04400 H -0.49000 1.19600 -3.21900 H 0.29600 2.74500 -2.82300 H 1.06500 1.60700 -3.95600 TS1 S 2.09594 -3.34798 -0.47033 O 0.70762 -0.11168 -0.73689 O -0.97006 -0.28731 0.75083 O -2.27482 0.15830 -3.65409 O -2.21266 1.45955 -1.72467 O 0.91327 -4.43123 3.01285 O -3.63351 4.01661 1.37919 O 0.84794 1.86922 -2.55344 O 2.72489 0.46666 0.62320 O -0.44751 1.22468 2.95925 O 0.52946 5.11571 1.05641 N -0.48009 -2.81611 2.19112 N -0.20483 3.72945 -0.60186 N -1.97014 2.48006 1.09320 C -0.39913 -1.90766 -2.55276 C -0.48149 -0.57559 -0.41107 C -2.14919 0.64889 -2.58654 C -1.68493 -3.60673 2.33639 C 2.87196 -3.05591 1.17256 C 0.73761 -3.32069 2.49683 C 1.92373 -2.41276 2.17923 C -3.26338 2.88883 1.04151 C -4.25774 1.84981 0.53556 C 1.64434 2.86828 -1.94810 C 0.80808 4.09885 -1.57480 C 3.76991 0.24289 -0.18792 C 5.06752 0.30361 0.35272 C 3.62748 -0.03378 -1.56314 C 6.18171 0.10341 -0.45974 C 4.75015 -0.23383 -2.35825 C 6.03844 -0.16287 -1.82518 C 0.82416 3.15406 3.51480 C 0.13259 2.38074 2.40166 C -0.16331 4.16340 0.68307 C -0.93184 3.30153 1.69316 C -1.18547 -1.37075 -1.37476 C -2.47739 -1.99065 -1.12078 C -3.30906 -1.72635 0.00557 C -4.55740 -2.31918 0.15686 C -5.06207 -3.21982 -0.78642 C -4.26329 -3.51266 -1.89312 C -3.01529 -2.92120 -2.05564 H 0.55536 -1.39017 -2.63504 H -0.92966 -1.77230 -3.50236 H -0.19346 -2.98507 -2.44992 H 2.46739 -2.25368 3.11955 H -1.49596 -4.38698 3.07589 H -5.07738 1.78041 1.25669 H 0.33353 4.50082 -2.48012 H 6.91141 -0.32479 -2.45129 H -2.93084 -1.06198 0.76779 H -5.14877 -2.07338 1.03779 H -6.03953 -3.68001 -0.66094 H -4.61470 -4.21688 -2.64705 H -2.43807 -3.18163 -2.93360 H -0.56372 -1.93121 1.68480 H -1.98010 -4.06997 1.38785 H -2.51207 -2.96996 2.66176 H 1.60095 -1.43220 1.82326 H 1.65699 -2.08328 -0.66341 H 3.16554 -4.04509 1.53412 H 3.76490 -2.44008 1.04273 H -4.67788 2.20182 -0.41139 H -3.82445 0.86536 0.36813 H -0.77798 2.92237 -0.82257 H 1.42506 4.87846 -1.12194 H 0.72849 1.13177 -1.90383 H 2.13435 2.49113 -1.04174 H 2.43550 3.17442 -2.65139 H 1.83040 0.26344 0.14185 H 2.63411 -0.07745 -1.98947 H 5.16898 0.51481 1.41298 H 4.60880 -0.45002 -3.41438 H 7.17441 0.15565 -0.01675 H -1.74837 1.50863 0.86361 H -1.40761 3.97124 2.41258 H -0.54323 0.57978 2.22224 H 0.09626 3.36561 4.30718 H 1.21717 4.09887 3.13410 H 1.63243 2.55203 3.93982 H 0.87155 2.09273 1.64001 Intermediate C -3.75400 0.28600 -2.80800 C -5.04600 0.80000 -2.87500 C -5.55500 1.62000 -1.86500 * C -4.71600 1.90100 -0.77800 C -3.42800 1.38400 -0.69500 C -2.87300 0.54800 -1.71400 C -1.52000 0.02000 -1.72000 N 0.72700 3.24200 0.53500 C 1.96000 2.96900 1.26400 * C 3.18100 2.78400 0.35500 O 4.30100 3.20200 0.66600 C 1.81800 1.68500 2.16300 O 0.51800 1.53800 2.68700 C 2.80400 1.75600 3.32600 C 3.42800 -5.11500 -1.08700 C 2.88400 -4.11400 -1.89500 C 3.40100 -4.94400 0.30000 * C 2.32600 -2.96200 -1.34500 C 2.84800 -3.79900 0.86800 C 2.30400 -2.78200 0.05400 * O 1.81300 -1.69300 0.65500 N 2.93100 2.04700 -0.75200 C 3.98500 1.59100 -1.63000 * C 3.72100 0.16700 -2.12400 O 2.54600 0.06100 -2.90200 C -0.95900 4.68700 -0.50400 C 0.40800 4.50700 0.15700 O 1.15400 5.47600 0.32300 C -1.20400 -2.55700 2.07600 C -2.42800 -1.93000 2.73400 O -3.12400 -2.56900 3.53200 C -1.56700 -3.70500 1.12700 S -2.68600 -3.25800 -0.27500 N -2.67000 -0.64700 2.37100 C -3.84100 0.06600 2.83300 H 2.06500 0.81600 1.54000 H 2.80700 0.80800 3.87200 H 3.81400 1.97700 2.96900 H 2.49700 2.55000 4.01700 H -0.01500 1.13300 1.96200 H 2.17800 3.84100 1.88800 H 0.03400 2.48800 0.46800 H 3.81600 -5.71300 0.95100 H 2.89500 -4.22400 -2.97800 H 2.82800 -3.65600 1.94400 H 1.93800 -2.18100 -1.98800 H 1.36200 -1.00800 0.01500 H 4.56400 -0.14000 -2.75900 H 3.69800 -0.51200 -1.26000 H 1.77100 0.06100 -2.28200 H 4.93100 1.64600 -1.08000 H 2.01000 1.61700 -0.85400 H -1.52700 3.76000 -0.61000 H -0.80900 5.13000 -1.49300 H -0.65300 -4.15300 0.72900 H -2.12000 -4.47200 1.67800 H -2.07900 -2.09700 -0.66400 H -0.59700 -1.81300 1.55600 H -3.56900 0.90100 3.49300 H -4.40100 0.46500 1.98100 H -2.08400 -0.19900 1.65700 H -3.41200 -0.33800 -3.62500 H -5.66500 0.55500 -3.73800 H -6.56400 2.02200 -1.91800 H -5.07300 2.54400 0.02700 H -2.80600 1.62000 0.15700 C -0.56000 0.26400 -0.69800 O -0.88400 0.76900 0.46300 O 0.72200 -0.02100 -0.90700 H 3.86100 -6.01000 -1.52700 H 4.07300 2.25400 -2.50500 H -1.53900 5.40100 0.08900 H -4.46400 -0.63700 3.39000 H -0.58200 -2.97400 2.87900 C -1.06300 -0.68000 -2.98500 H -1.66600 -1.57300 -3.21600 H -1.11900 -0.03400 -3.87800 H -0.03000 -1.00900 -2.88800 TS2 C -3.59800 -0.47200 -2.97600 C -4.92300 -0.09100 -3.18500 C -5.66600 0.50900 -2.16800 * C -5.04200 0.70800 -0.93300 C -3.72300 0.32200 -0.71600 C -2.93500 -0.27700 -1.73600 C -1.53700 -0.72500 -1.54800 N -0.19900 3.22700 0.58000 C 1.07100 3.29100 1.29500 * C 2.28600 3.47000 0.37800 O 3.28000 4.11400 0.72600 C 1.29300 2.00700 2.17300 O 0.08900 1.54800 2.74800 C 2.27800 2.30400 3.30000 C 4.68200 -3.98700 -1.35600 C 3.80100 -3.19400 -2.09200 C 4.75700 -3.80700 0.02900 * C 3.00600 -2.23300 -1.47000 C 3.96900 -2.85300 0.66600 C 3.08300 -2.04900 -0.07500 * O 2.36900 -1.12400 0.58700 N 2.20100 2.78600 -0.78800 C 3.32900 2.61900 -1.67600 * C 3.42200 1.17400 -2.17300 O 2.29000 0.78100 -2.92600 C -2.25500 4.17200 -0.36800 C -0.86700 4.36400 0.24700 O -0.40800 5.49600 0.41700 C -0.40200 -2.92200 1.96400 C -1.54900 -2.60600 2.91400 O -1.90600 -3.39400 3.79600 C -0.79000 -3.93500 0.86900 S -2.20700 -3.47600 -0.22400 N -2.12000 -1.38700 2.71900 C -3.30500 -0.97700 3.43700 H 1.71700 1.23000 1.52400 H 2.53100 1.37800 3.82400 H 3.18900 2.76900 2.91300 H 1.81500 2.99000 4.01800 H -0.35200 1.01500 2.05100 H 1.04700 4.17600 1.93700 H -0.66800 2.31900 0.52300 H 5.43600 -4.41900 0.62000 H 3.72800 -3.31600 -3.17000 H 4.01700 -2.70500 1.74100 H 2.35400 -1.59900 -2.05900 H 1.67200 -0.66500 0.01000 H 4.29900 1.08900 -2.83100 H 3.58700 0.51000 -1.31400 H 1.58000 0.50800 -2.29600 H 4.23200 2.90700 -1.12800 H 1.39900 2.17800 -0.92500 H -2.55300 3.12600 -0.47300 H -2.26800 4.64900 -1.35200 H 0.09800 -4.14100 0.26200 H -1.08100 -4.87300 1.35500 H -1.76600 -2.03000 -0.80300 H -0.00800 -2.00900 1.51100 H -3.19500 0.04600 3.81500 H -4.19900 -1.02000 2.80000 H -1.84900 -0.85300 1.89300 H -3.06000 -0.92200 -3.80200 H -5.37400 -0.26300 -4.16200 H -6.70000 0.80600 -2.33000 H -5.59600 1.16700 -0.11500 H -3.26400 0.48900 0.24800 C -0.66700 -0.01900 -0.60400 O -1.12900 0.44000 0.50700 O 0.60700 0.09300 -0.87100 H 5.29800 -4.73500 -1.84900 H 3.23800 3.28700 -2.54600 H -2.98400 4.69500 0.25900 H -3.43700 -1.66400 4.27500 H 0.40300 -3.35900 2.57000 C -0.84000 -1.27100 -2.78800 H -1.40500 -2.10800 -3.21300 H -0.69000 -0.52500 -3.58400 H 0.14200 -1.66000 -2.51600 Product C -2.98600 2.04700 -2.16200 C -4.18800 2.75500 -2.18700 C -5.36600 2.15000 -1.74300 * C -5.32400 0.83500 -1.27300 C -4.11900 0.12700 -1.24500 C -2.93100 0.72600 -1.69100 C -1.64000 -0.07500 -1.70900 N 1.16800 3.16100 0.54600 C 2.31200 2.70300 1.32600 * C 3.51700 2.29500 0.47000 O 4.67800 2.48400 0.84800 C 1.90100 1.48500 2.23200 O 0.57700 1.60900 2.71800 C 2.84000 1.38000 3.42900 C 2.68600 -5.52400 -0.96000 C 1.44300 -4.91200 -1.14600 C 3.68300 -4.84100 -0.26000 * C 1.18900 -3.62800 -0.66500 C 3.44900 -3.55500 0.22500 C 2.20600 -2.93800 0.01200 * O 2.05000 -1.67700 0.49400 N 3.18700 1.64700 -0.66800 C 4.17500 1.03700 -1.52500 * C 3.65400 -0.24000 -2.18800 O 2.52700 -0.00800 -3.01300 C -0.31000 4.79500 -0.50200 C 1.01500 4.46200 0.18800 O 1.86300 5.33400 0.38200 C -1.60100 -2.32700 2.10700 C -2.81100 -1.55800 2.62300 O -3.59400 -2.05500 3.44000 C -1.98000 -3.60500 1.32900 S -2.59900 -3.34400 -0.39000 N -2.94300 -0.28000 2.16500 C -4.05000 0.56200 2.56000 H 1.99300 0.57400 1.62800 H 2.64100 0.45700 3.98100 H 3.88400 1.39600 3.10400 H 2.67100 2.22800 4.10300 H -0.01600 1.29300 2.00800 H 2.64700 3.53800 1.94800 H 0.37600 2.52400 0.45000 H 4.65400 -5.30600 -0.09700 H 0.63900 -5.43500 -1.65800 H 4.21500 -3.00200 0.76000 H 0.19400 -3.19600 -0.79000 H 1.36700 -1.17200 -0.00700 H 4.45300 -0.64000 -2.82800 H 3.44100 -0.98600 -1.41400 H 1.73800 -0.01300 -2.43200 H 5.06500 0.82200 -0.92200 H 2.20900 1.42800 -0.84100 H -1.01000 3.95600 -0.53400 H -0.10100 5.12900 -1.52400 H -1.08800 -4.24500 1.30000 H -2.73300 -4.13500 1.92600 H -1.87800 -1.08800 -1.31900 H -0.95100 -1.69000 1.50000 H -3.70000 1.48200 3.04700 H -4.66400 0.84400 1.69700 H -2.31400 0.06800 1.44700 H -2.07500 2.52700 -2.51200 H -4.20400 3.78000 -2.55100 H -6.30500 2.69900 -1.76100 H -6.23400 0.35300 -0.92500 H -4.07600 -0.89700 -0.87200 C -0.57700 0.44300 -0.73100 O -0.95100 1.07900 0.29900 O 0.64200 0.14300 -0.96800 H 2.86900 -6.52600 -1.34000 H 4.48200 1.74000 -2.31500 H -0.77300 5.63300 0.02800 H -4.65600 -0.01000 3.26600 H -1.03400 -2.61000 3.00700 C -1.09900 -0.26700 -3.13600 H -1.87400 -0.70700 -3.77200 H -0.78100 0.67800 -3.59300 H -0.24000 -0.94100 -3.13000 Harmonic confiner Model I S-isomer Reactant C -0.40487 -1.29328 2.03043 N 3.57817 -1.14722 0.10983 C 3.94002 -0.22715 -0.95061 * C 4.08549 1.21835 -0.45166 O 4.66273 2.06895 -1.14217 C 2.80959 -0.22120 -2.04898 O 2.27183 -1.51133 -2.25663 C 3.34121 0.28789 -3.38098 C -2.69975 5.12310 -1.37267 * C -2.94092 3.99127 -0.58726 C -1.54169 5.15840 -2.15358 C -2.06000 2.91162 -0.57968 C -0.65186 4.08799 -2.16107 C -0.90072 2.94584 -1.37893 O -0.01555 1.93930 -1.43312 N 3.42967 1.51955 0.69112 C 3.18380 2.89727 1.06523 * C 1.93241 3.02961 1.93329 O 2.15745 2.56780 3.24602 C 3.67031 -3.00115 1.63952 * C 4.33639 -2.18796 0.52481 O 5.44394 -2.47998 0.06633 C -2.13330 -0.81162 -2.91905 * C -2.26870 -2.32674 -2.96571 O -3.12390 -2.88516 -3.66209 C -3.43995 -0.15872 -2.45963 S -4.00466 -0.66775 -0.77745 N -1.39650 -3.00066 -2.18666 C -1.49675 -4.43314 -2.03370 H 2.02348 0.46163 -1.69617 H 2.51650 0.40829 -4.09067 H 3.85665 1.24041 -3.24350 H 4.04563 -0.44454 -3.79251 H 1.62208 -1.67072 -1.54484 H 4.88604 -0.56677 -1.37465 H 2.68892 -1.01496 0.59547 H -1.32843 6.03050 -2.76810 H -3.83272 3.93828 0.03308 H 0.24962 4.10406 -2.76486 H -2.25210 2.03881 0.03409 H -0.30473 1.16089 -0.86215 H 1.65791 4.09908 1.95454 H 1.10499 2.49501 1.44644 H 1.55191 1.80221 3.40327 H 3.07657 3.48174 0.14463 H 2.99292 0.80542 1.27709 H 3.19955 -2.34014 2.36934 H 4.42638 -3.63391 2.10866 H -3.34809 0.93002 -2.48408 H -4.25076 -0.46387 -3.12611 H -2.87308 -0.31961 -0.12483 H -1.31103 -0.49824 -2.27372 H -1.29064 -4.95453 -2.97651 H -0.76790 -4.74896 -1.28427 H -0.76042 -2.49487 -1.56357 C 0.66147 -0.27800 2.60525 O 1.82204 -0.42593 2.12233 O 0.31628 0.58006 3.44739 C -0.30731 -1.03358 0.49481 O 0.30120 -1.87411 -0.21767 O -0.84370 0.04096 0.08380 H -3.39551 5.95756 -1.36888 H 4.03586 3.31806 1.61977 H 2.89278 -3.63657 1.20442 H -2.50252 -4.72575 -1.70805 H -1.91682 -0.46328 -3.93698 C 0.07210 -2.71488 2.35383 H -0.03916 -2.92617 3.42343 H -0.48106 -3.46470 1.78192 H 1.11640 -2.80496 2.08090 C -1.82959 -1.03903 2.50000 C -2.69459 -2.10392 2.78333 C -2.35341 0.26151 2.59943 C -4.02420 -1.89330 3.15317 H -2.33670 -3.12341 2.70608 C -3.67839 0.47540 2.96829 H -1.70195 1.09628 2.39365 C -4.52572 -0.59915 3.24795 H -4.66607 -2.74790 3.35576 H -4.05518 1.49292 3.03210 H -5.56241 -0.42820 3.52793 TS1 C 1.03402 -1.94332 -0.58756 N -3.48896 -0.98952 0.28872 C -3.95324 0.29905 0.78211 * C -4.12678 1.35588 -0.31518 O -4.84657 2.34499 -0.14493 C -2.92183 0.88199 1.81859 O -2.36187 -0.12594 2.62720 C -3.60427 1.89764 2.72360 C 2.93216 5.06162 -0.90093 * C 3.04602 3.69061 -1.15618 C 1.92752 5.49247 -0.02862 C 2.16378 2.77011 -0.59431 C 1.03581 4.58575 0.53916 C 1.12395 3.21100 0.24814 O 0.21425 2.38610 0.78624 N -3.35000 1.17650 -1.41123 C -3.03375 2.25264 -2.33170 * C -1.51527 2.47281 -2.36165 O -0.84504 1.31048 -2.79922 C -3.77792 -3.31166 -0.42261 * C -4.37463 -1.94605 -0.08515 O -5.59162 -1.75911 -0.16387 C 2.07733 0.32993 2.95394 * C 1.78994 -0.94082 3.75291 O 2.39672 -1.18685 4.80238 C 3.51989 0.34126 2.45118 S 3.96858 -1.10323 1.39543 N 0.85010 -1.75241 3.22060 C 0.53522 -3.03375 3.80724 H -2.12968 1.37897 1.24180 H -2.85718 2.39384 3.34980 H -4.15215 2.63455 2.13308 H -4.30955 1.37250 3.37881 H -1.62783 -0.51174 2.09309 H -4.92920 0.15443 1.25179 H -2.49619 -1.22286 0.42684 H 1.82927 6.55016 0.20842 H 3.83324 3.31994 -1.80856 H 0.24132 4.91322 1.20296 H 2.25119 1.71228 -0.81237 H 0.18403 1.46619 0.30630 H -1.28808 3.29781 -3.05493 H -1.18249 2.77688 -1.36128 H -0.51147 0.82987 -1.99882 H -3.56619 3.14367 -1.98884 H -2.75022 0.36090 -1.44309 H -3.86689 -3.47680 -1.50099 H -4.36598 -4.08055 0.08435 H 3.71503 1.26431 1.89945 H 4.19936 0.28544 3.30617 H 2.84355 -1.12863 0.63470 H 1.37845 0.44990 2.12393 H -0.51023 -3.27718 3.59726 H 1.16555 -3.83586 3.39798 H 0.38379 -1.52564 2.33240 C -0.94523 -2.46627 -2.72236 O -1.72269 -1.64893 -2.40873 O -0.27786 -3.33191 -3.14481 C 0.13420 -0.96566 -0.07756 O -0.68340 -1.29619 0.89244 O 0.10267 0.26049 -0.53967 H 3.62765 5.76941 -1.34308 H -3.38051 2.00357 -3.34439 H -2.72539 -3.39752 -0.14029 H 0.69782 -2.98785 4.88643 H 1.93257 1.18455 3.62501 C 2.06958 -1.70604 -1.57819 C 2.21211 -0.52450 -2.36101 C 3.05191 -2.70887 -1.81763 C 3.25212 -0.36734 -3.26785 H 1.48520 0.26413 -2.25026 C 4.08736 -2.54200 -2.73100 H 3.00559 -3.63409 -1.25706 C 4.21034 -1.36684 -3.47163 H 3.30899 0.56053 -3.83454 H 4.81232 -3.34560 -2.85751 H 5.02414 -1.23123 -4.18006 C 0.95259 -3.33406 0.00822 H 0.89334 -4.10969 -0.77034 H 1.82002 -3.59059 0.63877 H 0.06457 -3.40530 0.63654 Intermediate C -1.21415 -1.49305 1.49997 N 3.29053 -1.25257 0.78733 C 3.95639 -0.37925 -0.17086 * C 4.19457 1.04240 0.35605 O 5.09837 1.75683 -0.08762 C 3.11826 -0.25159 -1.49177 O 2.52259 -1.47497 -1.85605 C 4.01483 0.20104 -2.63729 C -2.41929 5.08814 -1.71469 * C -2.62031 4.14548 -0.69820 C -1.37081 4.86995 -2.61443 C -1.80780 3.01908 -0.56901 C -0.54923 3.75153 -2.50093 C -0.74877 2.80440 -1.47607 O 0.08218 1.75868 -1.41206 N 3.26784 1.47316 1.24244 C 3.04911 2.87332 1.55258 * C 1.54815 3.16841 1.46620 O 0.82578 2.35555 2.36807 C 3.25700 -2.96965 2.53619 * C 4.02338 -1.95179 1.69220 O 5.23927 -1.80793 1.84294 C -1.86313 -0.94366 -2.81246 * C -1.61136 -2.43753 -2.97341 O -2.16682 -3.09685 -3.86044 C -3.30587 -0.65101 -2.39281 S -3.85830 -1.50446 -0.85529 N -0.75193 -2.97165 -2.08013 C -0.49550 -4.39210 -2.06897 H 2.34097 0.50430 -1.31712 H 3.40430 0.41331 -3.52003 H 4.59016 1.08612 -2.35818 H 4.71137 -0.60781 -2.88782 H 1.69246 -1.51478 -1.32879 H 4.93980 -0.80329 -0.39058 H 2.30232 -1.48600 0.60789 H -1.18649 5.58132 -3.41747 H -3.43026 4.28243 0.01475 H 0.26968 3.58088 -3.19314 H -1.97749 2.29450 0.22029 H -0.01709 1.18302 -0.53967 H 1.37524 4.22523 1.71929 H 1.22112 3.00871 0.43252 H 0.45954 1.59005 1.85492 H 3.62835 3.46910 0.84111 H 2.52572 0.83288 1.49761 H 2.17586 -2.92931 2.37749 H 3.48035 -2.78976 3.59100 H -3.44280 0.42738 -2.27632 H -3.98806 -1.01085 -3.16809 H -2.77443 -1.21979 -0.07404 H -1.16268 -0.49644 -2.10225 H -0.21705 -4.74223 -3.06865 H 0.32348 -4.58969 -1.37424 H -0.35516 -2.40707 -1.31527 C -0.22780 -0.83024 0.72837 O 0.57451 -1.53963 -0.03048 O -0.09292 0.47985 0.72413 H -3.06104 5.96009 -1.80200 H 3.40726 3.10391 2.56659 H 3.61945 -3.97156 2.28504 H -1.37854 -4.96189 -1.75022 H -1.68387 -0.46941 -3.78475 C -2.22253 -0.85283 2.32059 C -2.28684 0.53703 2.62868 C -3.27694 -1.63929 2.87050 C -3.30822 1.06893 3.40484 H -1.51398 1.19006 2.25612 C -4.29535 -1.09527 3.64536 H -3.30709 -2.70144 2.65909 C -4.33101 0.26970 3.92939 H -3.29992 2.13824 3.60961 H -5.07716 -1.75300 4.02504 H -5.12749 0.69773 4.53370 C -1.21524 -3.00808 1.45805 H -1.26283 -3.44713 2.46667 H -2.06542 -3.42872 0.89504 H -0.30324 -3.35917 0.97496 TS2 C 1.34126 2.85318 1.84541 C 1.40290 1.36644 1.53246 N -3.22465 1.20154 0.76954 C -3.84583 0.40449 -0.28070 C -4.07979 -1.05668 0.11960 O -4.99930 -1.72369 -0.36224 C -2.94266 0.39275 -1.56152 O -2.37368 1.65775 -1.81414 C -3.75988 -0.01994 -2.77892 C 2.62678 -4.80567 -2.16354 C 2.93490 -3.74731 -1.29981 C 1.41313 -4.76030 -2.85590 C 2.06518 -2.67029 -1.12325 C 0.53298 -3.69467 -2.68817 C 0.84076 -2.63371 -1.81635 O -0.05716 -1.64297 -1.69325 N -3.12553 -1.57188 0.92931 C -2.92464 -2.99596 1.12003 C -1.43222 -3.31543 0.99649 O -0.67470 -2.61053 1.95910 C -3.26603 2.70790 2.69931 C -3.98702 1.75525 1.74766 O -5.19036 1.52492 1.88210 C 2.02141 1.33010 -2.69472 C 1.77426 2.81870 -2.87780 O 2.36097 3.48079 -3.74043 C 3.38793 1.01967 -2.07066 S 3.73579 1.81135 -0.44298 N 0.84105 3.33874 -2.04098 C 0.56716 4.75451 -2.01384 H -2.15087 -0.34719 -1.39171 H -3.09453 -0.16465 -3.63470 H -4.32027 -0.93674 -2.58278 H -4.46931 0.77888 -3.02483 H -1.55712 1.69336 -1.26554 H -4.82577 0.83260 -0.50749 H -2.25854 1.51148 0.62497 H 1.14034 -5.57007 -3.52993 H 3.87048 -3.75289 -0.74621 H -0.41653 -3.66069 -3.21344 H 2.31837 -1.85618 -0.45373 H 0.06108 -1.07933 -0.84858 H -1.28696 -4.39250 1.16480 H -1.10653 -3.08522 -0.02339 H -0.34143 -1.77878 1.55209 H -3.51941 -3.52188 0.36742 H -2.37009 -0.96175 1.21832 H -2.20718 2.83544 2.45726 H -3.36024 2.32669 3.71988 H 3.49056 -0.06784 -1.98993 H 4.16757 1.37884 -2.75034 H 2.46245 1.42815 0.46606 H 1.22382 0.87854 -2.09779 H -0.49239 4.92641 -1.79842 H 1.16855 5.27659 -1.25582 H 0.48464 2.76552 -1.27324 C 0.30165 0.87650 0.69620 O -0.41838 1.74008 0.05766 O 0.08117 -0.39318 0.52743 H 3.31002 -5.64092 -2.28637 H -3.27974 -3.30510 2.11426 H -3.76720 3.67962 2.65975 H 0.81840 5.16826 -2.99274 H 1.97725 0.87138 -3.69104 C 2.02848 0.50687 2.54792 C 2.16824 -0.89612 2.41331 C 2.60029 1.07194 3.71213 C 2.79415 -1.66820 3.38282 H 1.75324 -1.37862 1.54374 C 3.23709 0.29591 4.67795 H 2.53938 2.14258 3.86668 C 3.33886 -1.08689 4.53137 H 2.85424 -2.74419 3.23424 H 3.65498 0.78354 5.55784 H 3.83062 -1.69449 5.28761 H 0.77224 3.07754 2.76266 H 2.34594 3.27560 1.96590 H 0.85841 3.37806 1.02293 Product C -1.00412 -0.87217 2.04727 N 3.51781 -0.76066 0.39520 C 3.76949 -0.26691 -0.94974 * C 3.78143 1.26757 -1.03645 O 4.55547 1.87559 -1.78207 C 2.66005 -0.80635 -1.90927 O 2.36484 -2.16988 -1.65689 C 3.10324 -0.67438 -3.35841 C -3.70768 3.34061 -2.96009 * C -3.81114 2.37330 -1.95315 C -2.47457 3.52482 -3.58834 C -2.71596 1.60344 -1.56138 C -1.36840 2.76697 -3.20902 C -1.48064 1.80698 -2.19238 O -0.36036 1.10129 -1.88819 N 2.81587 1.86429 -0.30578 C 2.53634 3.28131 -0.40179 * C 1.07451 3.57024 -0.05299 O 0.74287 3.18618 1.26902 C 4.03115 -1.61192 2.60661 * C 4.50380 -0.98177 1.29444 O 5.69048 -0.70476 1.11005 C -2.17304 -2.51732 -1.84068 * C -1.90280 -3.84418 -1.14927 O -2.52525 -4.87363 -1.42746 C -3.60222 -2.00164 -1.59543 S -3.94395 -1.47089 0.13420 N -0.89206 -3.85029 -0.23985 C -0.58711 -5.04477 0.51041 H 1.76403 -0.19527 -1.75288 H 2.27274 -0.91856 -4.02629 H 3.45426 0.33977 -3.56346 H 3.92457 -1.37306 -3.55433 H 1.74041 -2.18115 -0.90840 H 4.75679 -0.61041 -1.26854 H 2.57698 -1.10639 0.59941 H -2.36811 4.26637 -4.37735 H -4.76342 2.18673 -1.46307 H -0.40047 2.90151 -3.68175 H -2.84777 0.82318 -0.80728 H -0.34056 0.79127 -0.95317 H 0.91106 4.65390 -0.13774 H 0.43164 3.07665 -0.78806 H 0.41851 2.26572 1.23479 H 2.76367 3.61641 -1.42034 H 2.14588 1.28159 0.19484 H 2.98602 -1.93026 2.57459 H 4.15850 -0.88336 3.41399 H -3.77202 -1.16288 -2.28359 H -4.29208 -2.80517 -1.88185 H -1.84207 -1.15566 1.37295 H -1.44532 -1.75683 -1.53929 H -0.38256 -5.88432 -0.16341 H 0.29697 -4.85099 1.12316 H -0.44413 -2.98798 0.05188 C 0.17739 -0.68478 1.10322 O 0.85177 -1.71479 0.78459 O 0.39561 0.47297 0.62166 H -4.57397 3.92814 -3.25273 H 3.18741 3.84661 0.28194 H 4.67189 -2.46889 2.83196 H -1.41906 -5.34253 1.16255 H -2.02817 -2.70215 -2.91595 C -1.40675 0.40218 2.75795 C -2.67949 0.94625 2.55107 C -0.54501 1.03117 3.66527 C -3.08332 2.08373 3.25028 H -3.33565 0.46976 1.82475 C -0.94562 2.17025 4.35977 H 0.45410 0.62961 3.81419 C -2.22312 2.69695 4.16050 H -4.07615 2.49234 3.07740 H -0.25794 2.65268 5.04978 H -2.53834 3.58612 4.70169 C -0.80755 -2.03404 3.03114 H 0.00455 -1.83339 3.74073 H -1.72787 -2.19566 3.60042 H -0.56826 -2.95144 2.49345 Fixed atom Model II R-isomer C 3.69996 -7.14334 1.61255 N 3.01340 -5.90894 2.01711 C 2.63285 -5.05574 0.86430 * C 3.80978 -4.36642 0.19948 O 3.91073 -4.33743 -1.05853 C 1.62129 -4.03734 1.46910 C 1.05266 -4.74898 2.74000 C 1.74880 -6.13020 2.76877 N 4.72334 -3.74710 0.98227 C 5.84794 -3.01976 0.34248 C 6.91234 -3.01028 1.45426 C 6.05981 -2.82293 2.73625 C 4.76917 -3.64394 2.47059 C 1.74115 -5.33456 -3.31468 * C 0.84194 -4.07143 -3.34237 C -0.52554 -4.37195 -3.99027 C 0.64495 -3.53372 -1.91310 C -0.75412 0.15798 -5.97544 * C -0.23378 1.38051 -5.19577 * C -1.32763 1.94793 -4.28307 C 1.02788 0.98628 -4.39660 C -5.06404 -3.67999 -4.47427 * C -4.23456 -3.25173 -3.44022 C -5.51259 -2.73792 -5.40550 C -3.89258 -1.91442 -3.29202 C -5.15805 -1.39763 -5.28103 C -4.36032 -0.95835 -4.21134 O -4.07258 0.37120 -4.09015 C -0.17658 -3.18226 6.76685 C -0.41150 -2.66631 5.34672 O 0.52594 -2.30562 4.59886 N -1.71368 -2.65507 4.97576 C -2.15185 -2.05075 3.72353 * C -3.46498 -1.30315 4.02083 O -4.21507 -1.66476 4.95342 N -3.67199 -0.24800 3.19690 C -4.78524 0.69521 3.37113 * C -5.76743 0.67184 2.20500 O -6.95266 1.05372 2.30581 C -4.20498 2.16645 3.36813 O -2.96625 2.25886 4.10713 C -5.22662 3.09808 4.01355 N -5.15193 0.37622 1.03254 C -5.88173 0.33110 -0.23991 * C -6.16892 -1.16231 -0.58286 O -7.28110 -1.52553 -1.01207 C -5.11982 1.17856 -1.26958 O -3.80097 0.65582 -1.62903 N -5.18283 -2.03355 -0.23588 C -5.48482 -3.46605 -0.10358 * C -4.29181 -4.23052 0.49199 * C -3.18766 -4.73504 -0.45798 C -1.98349 -5.22041 0.37673 C -3.70581 -5.88918 -1.34107 C -3.72506 5.96245 -3.27486 * C -2.72833 4.99620 -3.09713 C -4.60680 6.20803 -2.21552 C -2.61251 4.28924 -1.90071 C -4.49385 5.51143 -1.01402 C -3.49448 4.54169 -0.83667 O -3.43499 3.87142 0.36171 C 5.04410 0.07168 -4.15391 * C 6.16323 0.52755 -3.23423 O 6.00211 1.12232 -2.14952 C 4.67522 -1.40870 -3.84965 C 3.98162 -1.49361 -2.48018 C 3.76852 -1.98161 -4.95430 N 7.40069 0.14404 -3.70089 C 8.63095 0.39835 -2.95206 * C 5.34362 4.43757 -1.15607 * C 4.19168 4.06714 -2.06954 * S 3.66850 5.47911 -3.12564 C 2.07244 4.79281 -3.71378 C -0.49122 5.24300 1.92363 * C 0.43709 4.54963 2.91497 O 1.35433 5.18133 3.49799 C 0.33510 5.56979 0.65277 S 1.09642 4.07725 -0.12638 N 0.27274 3.21596 3.03087 C 1.11419 2.38715 3.89891 C 2.63170 2.56242 3.74181 O 3.39230 2.36414 4.70770 N 3.07194 2.87630 2.49296 C 4.49891 3.09010 2.26020 * C 4.91255 4.56778 2.18487 O 6.06140 4.88361 1.81094 N 3.95279 5.45184 2.54243 C 2.00776 0.33956 -0.02594 C 3.29771 0.28279 0.50681 C 3.49113 -0.24651 1.78256 C 2.39815 -0.74158 2.49754 C 1.11658 -0.69723 1.95000 C 0.89686 -0.14000 0.68325 C -0.51966 0.03526 0.14013 H 2.13102 -3.11944 1.75299 H 0.83595 -3.75636 0.77286 H 1.27791 -4.14894 3.61964 H -0.03119 -4.85804 2.66533 H 1.97187 -6.48709 3.77940 H 1.11875 -6.88104 2.25484 H 2.14315 -5.64845 0.07602 H 7.64788 -2.21347 1.31963 H 7.42428 -3.97873 1.48217 H 5.80553 -1.76544 2.84453 H 6.57186 -3.15878 3.64133 H 3.88483 -3.12437 2.84170 H 4.79056 -4.64197 2.90162 H 5.53094 -2.00415 0.08374 H 2.64106 -5.14056 -2.72399 H 1.18746 -6.15403 -2.83499 H 1.34919 -3.29728 -3.93259 H -1.16159 -3.47934 -4.01495 H -0.40618 -4.74686 -5.01447 H -1.04969 -5.13721 -3.40175 H 0.02486 -2.63248 -1.90380 H 1.60935 -3.30679 -1.45402 H 0.13674 -4.28481 -1.29922 H 0.05718 2.15871 -5.91750 H -0.93939 2.78441 -3.69374 H -2.19542 2.28103 -4.85976 H -1.69163 1.18109 -3.60108 H 1.39178 1.82540 -3.79245 H 1.83255 0.66913 -5.07093 H 0.80153 0.15366 -3.72383 H -1.05295 -0.63210 -5.27519 H -0.69301 -2.54400 7.49216 H -1.40175 -1.34132 3.37915 H -2.29789 -2.78223 2.92329 H -4.06112 2.45358 2.31666 H -4.95746 4.14216 3.83111 H -6.21624 2.88039 3.60271 H -5.22325 2.91120 5.09260 H -2.26721 1.86041 3.50931 H -5.28417 0.46672 4.31172 H -5.67984 1.23159 -2.20649 H -5.00170 2.17592 -0.83633 H -3.32411 0.10826 -0.88633 H -6.85767 0.78338 -0.05546 H -3.82276 -3.58380 1.24522 H -4.67835 -5.10885 1.02985 H -2.83824 -3.89857 -1.07152 H -2.97290 -6.13898 -2.11806 H -4.65713 -5.64408 -1.82364 H -3.86173 -6.77795 -0.71542 H -1.23496 -5.69752 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3.72235 2.60321 4.82181 N 7.37939 0.49071 3.69252 C 8.61181 0.24557 2.94303 C 5.47143 -4.03587 1.47516 * C 4.30458 -3.63372 2.35570 * S 3.45719 -5.10820 3.05408 * C 2.04815 -4.26097 3.85903 C -0.32265 -5.28681 -1.53193 C 0.58132 -4.64684 -2.58789 * O 1.47662 -5.32643 -3.15908 C 0.49438 -5.47740 -0.23126 S 1.26293 -3.90722 0.35903 N 0.42606 -3.32400 -2.82451 C 1.24087 -2.64955 -3.83753 C 2.75966 -2.64326 -3.60467 O 3.54089 -2.44613 -4.55639 N 3.16866 -2.84970 -2.32670 C 4.59119 -2.99608 -2.03827 C 5.05293 -4.46113 -1.96331 * O 6.19589 -4.74652 -1.54361 N 4.14543 -5.37332 -2.37889 C 1.98156 -0.59954 0.43391 C 3.26671 -0.24483 0.02094 C 3.46210 0.30138 -1.24860 C 2.36299 0.47724 -2.09688 C 1.08786 0.09379 -1.69445 C 0.85946 -0.47037 -0.42079 C -0.47317 -0.88580 0.04098 H 1.94731 3.01732 -1.59601 H 0.62491 4.00095 -0.98424 H 1.48436 3.59115 -3.81903 H -0.07723 4.15749 -3.23410 H 1.63892 5.96061 -4.43186 H 0.66993 6.43868 -3.00190 H 1.95684 5.83711 -0.57409 H 7.54796 2.50289 -1.73923 H 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-2.58300 7.56597 -3.22670 C 0.52934 0.64975 -5.90363 * C 0.29665 -0.73994 -5.28087 * C -0.11916 -0.60108 -3.79774 C -0.77392 -1.52769 -6.06123 C 4.10239 5.03994 -4.02784 * C 2.78585 4.78351 -4.42872 C 4.84333 4.03394 -3.42351 C 2.20263 3.53943 -4.20931 C 4.26470 2.79159 -3.21889 C 2.94153 2.52488 -3.58240 O 2.37706 1.30321 -3.34758 C 1.18445 5.35216 5.17262 C 1.02488 3.84398 5.00481 O 0.05404 3.20000 5.44963 N 2.01142 3.26644 4.27320 C 2.01643 1.84519 3.95850 * C 3.42436 1.53580 3.41741 O 4.20597 2.47478 3.10037 N 3.74175 0.24373 3.33278 C 5.10263 -0.26128 3.16014 * C 5.90020 0.30940 2.00072 O 7.09422 0.63758 2.12000 C 4.93785 -1.82287 2.92372 O 3.70863 -2.28725 3.54708 C 6.12442 -2.54838 3.54518 N 5.22605 0.31949 0.81847 C 5.90652 0.76556 -0.39990 * C 5.83056 2.28891 -0.55285 O 6.54699 2.86803 -1.39960 C 5.34094 -0.03804 -1.58430 O 3.89841 0.13983 -1.72067 N 4.95925 2.90410 0.27787 C 4.79891 4.36179 0.25944 * C 3.51674 4.79472 0.98814 * C 2.21992 4.29652 0.33014 C 1.01715 4.68436 1.20945 C 2.04140 4.85880 -1.08708 C 4.70123 -4.75006 -4.10117 * C 3.51516 -4.27249 -3.52598 C 5.87901 -4.68692 -3.34952 C 3.49843 -3.72609 -2.24161 C 5.87404 -4.14305 -2.06687 C 4.68909 -3.64895 -1.50024 O 4.75712 -3.08238 -0.24882 C -5.06780 -0.63871 -3.91451 * C -6.04692 -1.35708 -3.00837 O -5.73786 -1.90885 -1.93213 C -4.97051 0.87363 -3.53259 C -4.59727 1.06413 -2.04729 C -3.91818 1.55745 -4.42895 N -7.34611 -1.27062 -3.44573 C -8.45340 -1.81475 -2.66099 * C -4.35944 -5.32159 -1.52568 * C -3.35227 -4.61902 -2.41484 * S -2.45495 -5.82604 -3.48503 C -0.88258 -4.90620 -3.71962 C 1.68392 -5.34522 1.24124 * C 0.69152 -5.17342 2.38234 O 0.02933 -6.13377 2.86273 C 0.90752 -5.29793 -0.11366 S 0.05188 -3.68544 -0.38594 N 0.53181 -3.89967 2.80690 C -0.37728 -3.56499 3.88594 C -1.87719 -3.59099 3.56352 O -2.70734 -3.35944 4.47128 N -2.20903 -3.93262 2.29535 C -3.59924 -4.27746 2.01438 * C -3.81578 -5.79769 1.91335 O -4.90685 -6.25990 1.51670 N -2.75494 -6.55487 2.28371 C -1.70876 -0.95724 -0.28346 C -3.00978 -1.13131 0.18850 C -3.26566 -0.98422 1.55325 C -2.22595 -0.66652 2.43031 C -0.92866 -0.48579 1.94648 C -0.65287 -0.64897 0.58288 C 0.73165 -0.49144 0.00169 H -2.78244 2.10352 1.18761 H -1.61581 3.34661 0.71770 H -2.01168 2.03376 3.40073 H -0.56038 2.83557 2.79632 H -2.03644 4.05948 4.71261 H -1.41419 5.03269 3.34716 H -3.08830 5.08906 1.13523 H -8.06834 0.75669 1.78548 H -7.94693 2.26336 2.73690 H -5.84880 0.03975 2.51182 H -6.51481 0.70885 4.01747 H -4.13630 1.59075 2.89784 H -5.16473 2.72641 3.78452 H -6.35291 1.52663 0.21942 H -2.64924 4.74222 -3.45132 H -1.84531 5.24963 -1.94998 H -4.42578 6.43985 -3.10475 H -4.41546 7.96293 -1.12707 H -4.48001 6.23994 -0.61992 H -2.95672 7.15146 -0.50818 H -3.07531 8.54283 -3.31260 H -2.30862 7.22130 -4.23098 H -1.66098 7.69289 -2.64571 H 1.24285 -1.29671 -5.31759 H -0.13731 -1.57754 -3.29667 H 0.58369 0.06216 -3.28786 H -1.12455 -0.15994 -3.73546 H -0.91784 -2.51915 -5.62022 H -0.49043 -1.64914 -7.11436 H -1.73194 -0.99223 -6.01636 H -0.39264 1.24365 -5.83472 H 2.23484 5.65320 5.20824 H 1.79915 1.24647 4.84803 H 1.26908 1.59693 3.19497 H 4.91925 -2.00533 1.84785 H 6.10603 -3.60512 3.26750 H 7.05696 -2.09079 3.19664 H 6.06150 -2.46394 4.63501 H 2.97154 -2.26539 2.83748 H 5.69257 -0.08001 4.06392 H 5.82507 0.28217 -2.50795 H 5.55049 -1.09331 -1.38763 H 3.39939 -0.51643 -1.08149 H 6.97038 0.52996 -0.29771 H 3.57216 4.40763 2.00960 H 3.49359 5.89253 1.03207 H 2.27901 3.20768 0.26221 H 1.10097 4.50081 -1.51997 H 2.84572 4.54364 -1.74931 H 2.01463 5.95692 -1.05718 H 0.08455 4.34907 0.74872 H 1.09589 4.23663 2.20313 H 0.97051 5.77660 1.31883 H 4.78124 4.67333 -0.78658 H 2.58220 -4.32508 -4.07703 H 6.81031 -5.05667 -3.76652 H 2.56339 -3.38198 -1.80309 H 6.78072 -4.07640 -1.47916 H 3.92631 -2.50711 -0.04047 H -5.95491 1.32855 -3.71162 H -5.24722 0.47041 -1.39851 H -4.67995 2.11537 -1.74891 H -3.57098 0.72564 -1.87254 H -4.19270 1.49855 -5.48938 H -3.80472 2.61036 -4.14824 H -2.94832 1.06406 -4.29476 H -4.08270 -1.09455 -3.77507 H -9.15548 -1.03055 -2.35443 H -4.93297 -4.57261 -0.96769 H -3.87394 -5.98315 -0.80870 H -3.84072 -3.85504 -3.02857 H -2.58717 -4.13638 -1.79317 H -0.14373 -5.60688 -4.12145 H -1.01313 -4.07858 -4.42235 H -0.53583 -4.51857 -2.75027 H 1.62804 -5.49211 -0.91685 H 0.17202 -6.11099 -0.10480 H 0.73123 -0.88500 -1.01609 H 2.44662 -4.56091 1.24641 H -0.25132 -4.28342 4.70298 H -0.12717 -2.56612 4.25133 H -3.93458 -3.82581 1.07957 H -4.19301 -3.89409 2.84858 H -1.82782 -6.19559 2.54385 H 2.19920 5.56938 -4.89253 H 5.84704 4.18554 -3.05446 H 1.17605 3.34059 -4.48564 H 4.84138 2.03291 -2.73601 H 3.03425 0.72563 -2.76859 H -1.49596 -1.11918 -1.33312 H -3.80231 -1.42193 -0.49473 H -4.25815 -1.18019 1.94103 H -2.41498 -0.64530 3.49755 H -0.11243 -0.30270 2.62933 H 4.53080 6.02402 -4.18284 H 4.70097 -5.16780 -5.10063 H -2.86063 -7.55938 2.19271 H -5.07183 -5.91551 -2.11338 H -8.99544 -2.59285 -3.21037 H -7.99129 -2.25567 -1.77380 H -7.53825 -0.80888 -4.32586 H -4.06853 5.77076 4.60429 H -3.49611 6.55445 3.10159 H -5.08140 5.73306 3.14070 H 0.67108 5.65915 6.08512 H 0.70723 5.84710 4.31894 H -7.19364 3.05927 0.53897 H -1.51644 -3.92100 1.52556 H 0.92194 -3.11758 2.27348 H 2.84304 3.75433 3.94268 H 3.11900 -0.52576 3.61694 H 4.30705 -0.12545 0.72740 H 4.61692 2.40829 1.09928 H 5.66775 4.84128 0.73430 H -5.35888 -0.73396 -4.96655 H 2.15863 -6.32608 1.35812 C 1.82661 -1.24660 0.73861 O 1.73165 -1.62414 1.94737 O 2.97518 -1.31893 0.09203 C 1.14697 1.00822 -0.04835 H 2.10816 1.12997 -0.55440 H 0.38964 1.57569 -0.59603 H 1.20952 1.40596 0.96958 H 1.31824 1.15092 -5.34394 H 0.81460 0.56889 -6.95995 H -3.44321 4.47917 -1.86745 Fixed atom Model II S-isomer C 3.16079 6.06457 -3.92259 N 2.14126 5.16860 -3.38648 C 2.02884 5.16562 -1.91497 * C 3.17009 4.39088 -1.25337 O 3.58214 4.71799 -0.10666 C 0.64392 4.49679 -1.63838 C -0.04693 4.38455 -3.02439 C 0.78114 5.28518 -3.95662 N 3.70998 3.34842 -1.93658 C 4.88310 2.63885 -1.35075 C 4.98070 1.31402 -2.14435 C 3.54205 1.10015 -2.67693 C 3.07471 2.53164 -3.01968 C 1.52974 5.88798 2.27620 * C 0.76209 4.66950 2.84866 C 0.45828 4.85356 4.34934 C -0.55232 4.42245 2.08031 C -0.03826 0.55790 5.82664 * C 0.53990 -0.69520 5.14203 * C -0.03690 -0.81924 3.71040 C 2.07876 -0.59879 5.08159 C -4.89006 3.70905 4.38124 * C -4.22495 3.19414 3.27196 C -4.96981 2.92290 5.53563 C -3.68441 1.91479 3.27593 C -4.41929 1.64341 5.55770 C -3.78746 1.11243 4.42164 O -3.30153 -0.17095 4.46382 C -2.95844 4.45971 -6.01459 C -2.26781 3.27062 -5.34192 O -1.03903 3.05720 -5.44858 N -3.09491 2.51223 -4.59457 C -2.63658 1.34349 -3.84464 * C -3.92154 0.56178 -3.51050 O -5.04612 1.05279 -3.76888 N -3.75148 -0.66750 -2.98074 C -4.88720 -1.58909 -2.87824 * C -5.73953 -1.40151 -1.62494 O -6.94653 -1.72003 -1.58560 C -4.33245 -3.05996 -2.74676 O -3.20601 -3.28991 -3.63168 C -5.44282 -4.04345 -3.11284 N -5.00681 -1.05538 -0.53679 C -5.65488 -0.87675 0.76562 * C -6.07233 0.61179 0.95274 O -7.17119 0.90754 1.46118 C -4.78745 -1.50654 1.86832 O -3.45662 -0.92282 2.07162 N -5.22712 1.52463 0.40966 C -5.71464 2.89167 0.14123 * C -4.68289 3.69105 -0.67048 * C -3.66293 4.52705 0.11784 C -2.62781 5.08268 -0.86937 C -4.34046 5.68252 0.87831 C -2.57202 -5.81949 4.17728 * C -2.44214 -4.43778 3.98154 C -2.63646 -6.65121 3.05476 C -2.37514 -3.89739 2.69914 C -2.56773 -6.11926 1.76751 C -2.44054 -4.73570 1.57230 O -2.38933 -4.23857 0.29136 C 5.50179 1.00158 3.36579 * C 6.56608 0.61867 2.35816 O 6.34603 -0.05271 1.32725 C 5.36501 2.53981 3.59585 C 5.47810 3.39294 2.31395 C 4.01830 2.81971 4.29484 N 7.80933 1.09791 2.68412 C 8.96539 0.89151 1.81401 * C 6.00477 -3.66049 0.88592 * C 4.91405 -3.29526 1.87362 * S 4.73836 -4.64490 3.12048 C 3.08483 -4.23936 3.79158 C 0.02554 -5.44891 -1.40080 * C 0.82892 -4.85127 -2.54035 O 1.74270 -5.50396 -3.10966 C 0.93550 -5.68070 -0.18317 S 1.69428 -4.11226 0.39652 N 0.52739 -3.57297 -2.86457 C 1.17053 -2.90973 -3.99450 C 2.61320 -2.43064 -3.76966 O 3.19124 -1.74228 -4.63635 N 3.21948 -2.88892 -2.64313 C 4.67550 -2.85812 -2.54765 * C 5.31487 -4.25478 -2.52818 O 6.50718 -4.39425 -2.18943 N 4.50127 -5.26771 -2.91128 C 2.25712 1.78104 0.92388 C 3.28095 0.83655 0.89692 C 3.04030 -0.44386 0.40224 C 1.78412 -0.76080 -0.09889 C 0.74631 0.17725 -0.08010 C 0.98772 1.44562 0.44956 C -0.47613 -0.09432 -0.95130 H 0.75075 3.50771 -1.19482 H 0.06920 5.11325 -0.95053 H -0.02480 3.36427 -3.40079 H -1.09022 4.69277 -2.98804 H 0.74146 4.90863 -4.98191 H 0.41094 6.32891 -3.92928 H 2.05758 6.17824 -1.48144 H 5.31479 0.49989 -1.49502 H 5.67812 1.41802 -2.98353 H 2.92300 0.70473 -1.87075 H 3.49751 0.41743 -3.52979 H 1.99582 2.63924 -2.98981 H 3.42958 2.85480 -4.00079 H 4.69232 2.44726 -0.30067 H 1.99988 5.64453 1.31732 H 0.84782 6.73981 2.15662 H 1.39491 3.78174 2.73828 H -0.06903 3.97689 4.74360 H 1.38515 4.99233 4.91953 H -0.18043 5.73377 4.49645 H -1.08983 3.55905 2.48840 H -0.36771 4.24590 1.01822 H -1.20555 5.29965 2.17281 H 0.25333 -1.58362 5.72068 H 0.27104 -1.75031 3.22199 H -1.12758 -0.78055 3.74703 H 0.31402 0.01490 3.08963 H 2.50929 -1.49776 4.63279 H 2.51063 -0.46403 6.08178 H 2.36328 0.25753 4.45890 H 0.26276 1.45506 5.26964 H -3.97588 4.21124 -6.32989 H -1.96000 0.74401 -4.45850 H -2.12671 1.65369 -2.93112 H -4.01854 -3.19660 -1.70327 H -5.16706 -5.05738 -2.80948 H -6.37586 -3.74007 -2.63146 H -5.56644 -4.02206 -4.20088 H -2.40702 -3.05372 -3.08100 H -5.52569 -1.48750 -3.75615 H -5.29669 -1.40487 2.83024 H -4.66746 -2.56800 1.62738 H -3.00450 -0.54346 1.23008 H -6.59916 -1.42310 0.71752 H -4.13600 2.99333 -1.31636 H -5.22420 4.38011 -1.33527 H -3.12326 3.86613 0.80211 H -3.61006 6.20082 1.51100 H -5.16631 5.33998 1.50952 H -4.74523 6.40072 0.15262 H -1.92602 5.75665 -0.36688 H -2.08149 4.23521 -1.27919 H -3.12388 5.63537 -1.67853 H -5.96248 3.38998 1.08436 H -2.40000 -3.76555 4.83150 H -2.73932 -7.72454 3.17932 H -2.32180 -2.82673 2.54839 H -2.62107 -6.75411 0.89163 H -1.89874 -3.31166 0.28475 H 6.17550 2.84924 4.27381 H 6.38508 3.14657 1.75161 H 5.52218 4.45372 2.58567 H 4.61974 3.28594 1.65112 H 3.92451 2.25271 5.22772 H 3.91033 3.88751 4.51471 H 3.19662 2.52688 3.63274 H 4.55382 0.57911 3.03923 H 9.37307 1.84311 1.45415 H 6.21115 -2.80527 0.23372 H 5.72944 -4.50838 0.25803 H 5.14847 -2.34584 2.36494 H 3.95244 -3.19830 1.36865 H 2.84726 -4.97979 4.56078 H 3.07894 -3.24439 4.23878 H 2.33973 -4.28310 2.99388 H 0.36728 -6.13667 0.63039 H 1.77198 -6.32390 -0.46914 H 0.54804 -3.39853 0.52045 H -0.83594 -4.84885 -1.10092 H 1.22873 -3.60513 -4.84055 H 0.56524 -2.05122 -4.28449 H 5.01544 -2.32478 -1.65685 H 5.01887 -2.31219 -3.43176 H 3.49443 -5.18227 -3.10487 H -4.13519 3.78534 2.38165 H -5.47444 3.30111 6.41877 H -3.22792 1.52018 2.38008 H -4.48728 1.01380 6.43574 H -3.23973 -0.52506 3.47700 H 2.46224 2.80329 1.21331 H 4.28694 1.08802 1.17476 H 3.85540 -1.15427 0.35875 H 1.62453 -1.71138 -0.58537 H 0.20157 2.18329 0.40873 H -5.32161 4.70246 4.35160 H -2.62448 -6.23413 5.17667 H 4.90019 -6.20037 -2.88918 H 6.93938 -3.90612 1.40522 H 9.75583 0.32416 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-1.92085 C 0.05505 5.27124 -2.82429 C 0.88291 6.58444 -2.97916 N 4.05799 4.24949 -1.42086 C 5.12148 3.37706 -0.84334 C 5.89749 2.86650 -2.08209 C 4.86211 2.97815 -3.23053 C 4.14124 4.29915 -2.90362 C 1.16186 5.61049 3.02437 * C 1.06895 4.11528 3.39300 C 0.22308 3.91034 4.66210 C 0.51825 3.29198 2.21246 C -0.54095 -0.07370 5.89917 * C 0.07203 -1.24516 5.10847 * C 0.25586 -0.83983 3.63393 C 1.42889 -1.64422 5.72509 C -5.33633 3.22058 4.59113 * C -3.98698 3.26417 4.97154 C -5.77720 2.16918 3.79729 C -3.08846 2.28496 4.55327 C -4.88041 1.19239 3.39211 C -3.52912 1.22761 3.73977 O -2.66572 0.26231 3.31818 C -3.26578 5.41923 -4.61743 C -2.55530 4.06647 -4.60072 O -1.45708 3.85292 -5.15631 N -3.20990 3.12419 -3.88350 C -2.71046 1.76447 -3.73496 * C -3.92479 0.93501 -3.26577 O -5.00395 1.52404 -2.96951 N -3.79726 -0.39717 -3.25967 C -4.99005 -1.25404 -3.19529 * C -5.85206 -1.07813 -1.95634 O -7.09415 -1.18865 -2.00155 C -4.49628 -2.75366 -3.11282 O -3.42892 -3.01498 -4.04811 C -5.66541 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6.19974 3.86232 Intermediate C 2.87478 7.38958 -2.00831 N 2.48611 6.05159 -2.45700 C 2.15345 5.10868 -1.37192 * C 3.38261 4.53432 -0.67900 O 3.39305 4.30018 0.55632 C 1.31945 4.01278 -2.08526 C 0.48766 4.83674 -3.09276 C 1.42972 5.99606 -3.51391 N 4.47374 4.25162 -1.43643 C 5.66429 3.66955 -0.76130 C 6.72418 3.64082 -1.88201 C 5.87201 3.41764 -3.15594 C 4.63469 4.31251 -2.91525 C 1.46897 5.58358 2.82841 * C 1.10207 4.17506 3.31524 C 0.07015 4.22754 4.45507 C 0.59235 3.32068 2.14093 C -0.59513 0.13795 5.92010 * C -0.05372 -1.10055 5.18103 * C 0.17166 -0.75862 3.69156 C 1.23076 -1.62725 5.84671 C -5.17106 3.66824 4.45147 * C -3.83450 3.59529 4.86364 C -5.72567 2.60103 3.75907 C -3.05654 2.48041 4.56663 C -4.94988 1.48635 3.48001 C -3.60566 1.40099 3.85381 O -2.84932 0.30989 3.54155 C -2.82069 5.36975 -4.82383 C -2.29180 3.93806 -4.80000 O -1.26993 3.57348 -5.41863 N -2.98751 3.10987 -3.98528 C -2.61241 1.71422 -3.79319 * C -3.86307 1.01650 -3.23527 O -4.83073 1.69984 -2.79753 N -3.86194 -0.31980 -3.26106 C -5.07777 -1.13220 -3.14574 * C -5.91055 -0.97558 -1.89984 O -7.15077 -1.11709 -1.95414 C -4.57823 -2.61586 -3.24743 O -3.52457 -2.65913 -4.24314 C -5.74555 -3.50902 -3.66403 N -5.23753 -0.79645 -0.73708 C -6.00070 -0.61491 0.49502 * C -6.31311 0.86591 0.74484 O -7.14010 1.18914 1.62753 C -5.25231 -1.31983 1.62793 O -3.85685 -0.91812 1.60989 N -5.63906 1.73787 -0.03707 C -5.80889 3.18294 0.12903 * C -4.69002 3.96921 -0.57259 * C -3.31279 3.74033 0.08706 C -2.19596 4.34801 -0.78320 C -3.27699 4.35102 1.49869 C -3.39871 -5.95035 3.71013 * C -3.33041 -4.59019 4.04581 C -3.24958 -6.29530 2.36074 C -3.14438 -3.60908 3.07387 C -3.07063 -5.32035 1.37801 C -3.03010 -3.94834 1.70380 O -2.94834 -2.99267 0.74270 C 5.08725 0.40225 3.77875 * C 6.60133 0.45574 3.74695 O 7.27930 0.80070 4.73630 C 4.56717 1.75191 4.33914 C 4.73977 2.87433 3.29480 C 3.11200 1.63380 4.80843 N 7.16558 0.13835 2.54437 C 8.61822 0.18247 2.40010 * C 5.45505 -4.10901 1.01273 * C 4.33496 -3.74333 1.96682 * S 3.70140 -5.27244 2.78236 C 2.06634 -4.66861 3.34374 C -0.48372 -5.37413 -1.69083 * C 0.62151 -5.25633 -2.73668 O 1.59752 -6.05165 -2.77927 C 0.19956 -5.30924 -0.30307 S 1.20557 -3.77312 -0.07762 N 0.48667 -4.20066 -3.56884 C 1.44026 -4.00715 -4.65245 C 2.85693 -3.54897 -4.24703 O 3.78489 -3.55521 -5.07749 N 3.01014 -3.18745 -2.94763 C 4.36354 -3.00315 -2.42032 * C 5.12989 -4.31923 -2.21976 O 6.35581 -4.29984 -1.99266 N 4.36485 -5.43817 -2.23394 C 3.13374 0.92977 -1.49227 C 3.03207 1.05366 -0.10585 C 1.87915 0.57134 0.52004 C 0.85162 -0.01845 -0.20739 C 0.94247 -0.18018 -1.61589 C 2.11476 0.33266 -2.23114 C -0.03517 -0.90300 -2.43271 H 1.97600 3.30760 -2.59674 H 0.71176 3.44669 -1.37895 H 0.14524 4.25208 -3.94592 H -0.38457 5.24630 -2.57405 H 1.88910 5.80471 -4.49092 H 0.87734 6.94543 -3.57023 H 1.54349 5.56916 -0.57821 H 7.46788 2.85632 -1.72591 H 7.22953 4.61117 -1.94230 H 5.56059 2.36965 -3.20805 H 6.39666 3.68146 -4.07762 H 3.74590 3.93832 -3.41790 H 4.80602 5.33964 -3.24209 H 5.43076 2.66264 -0.40389 H 2.20726 5.49803 2.02645 H 0.57378 6.08985 2.43989 H 2.01595 3.71281 3.69568 H -0.10199 3.22420 4.85854 H 0.41461 4.87966 5.26813 H -0.88743 4.60790 4.07949 H 0.32881 2.30977 2.46917 H 1.36145 3.26025 1.36653 H -0.30801 3.77354 1.71012 H -0.81954 -1.88795 5.22595 H 0.46216 -1.64464 3.11501 H -0.75008 -0.33577 3.28199 H 0.96864 -0.01263 3.59854 H 1.62355 -2.49092 5.30222 H 1.04094 -1.92413 6.88599 H 1.99844 -0.84675 5.84711 H 0.09852 0.98075 5.79858 H -3.90987 5.40809 -4.73327 H -2.30080 1.26879 -4.74209 H -1.78525 1.59598 -3.08029 H -4.17958 -2.88939 -2.26168 H -5.49533 -4.56495 -3.53035 H -6.63747 -3.25375 -3.08464 H -5.94208 -3.32689 -4.72565 H -2.64945 -2.76506 -3.68420 H -5.74717 -0.92786 -3.98720 H -5.73027 -1.09982 2.58526 H -5.31263 -2.39804 1.44672 H -3.30993 -1.82971 1.20852 H -6.96750 -1.09986 0.34105 H -4.65524 3.64470 -1.61509 H -4.93278 5.04022 -0.54374 H -3.15802 2.65694 0.16995 H -2.30269 4.18470 1.96474 H -4.02702 3.90986 2.15489 H -3.45192 5.43438 1.43588 H -1.21692 4.16754 -0.32799 H -2.20222 3.91869 -1.78947 H -2.34125 5.43488 -0.86803 H -5.81844 3.39174 1.19968 H -3.42477 -4.28325 5.08225 H -3.28714 -7.33817 2.06117 H -3.10733 -2.56300 3.35193 H -2.99159 -5.59621 0.33276 H -1.93300 -2.50577 -0.21994 H 5.20866 1.97202 5.20078 H 5.77811 2.90943 2.94244 H 4.49399 3.84768 3.73427 H 4.08631 2.74446 2.42600 H 3.00321 0.82607 5.53809 H 2.77793 2.56620 5.27393 H 2.44594 1.41577 3.96848 H 4.64974 0.20760 2.79343 H 9.02483 -0.80067 2.13566 H 5.81734 -3.23697 0.45994 H 5.08776 -4.82882 0.27946 H 4.65911 -3.02740 2.73066 H 3.49498 -3.31232 1.41367 H 1.52736 -5.51880 3.77132 H 2.16846 -3.89157 4.10345 H 1.51157 -4.27901 2.48605 H -0.53552 -5.38599 0.50122 H 0.91913 -6.12788 -0.22759 H 0.16885 -2.88646 -0.11500 H -1.21303 -4.57354 -1.81389 H 1.59673 -4.95305 -5.18161 H 1.03222 -3.27618 -5.35363 H 4.28594 -2.49474 -1.45641 H 4.95178 -2.39433 -3.10882 H 3.36210 -5.47373 -2.45566 H -3.38511 4.42729 5.39606 H -6.73989 2.61355 3.38402 H 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H 0.89433 0.59059 -6.93120 H -2.82695 4.32382 -1.74164 Harmonic confiner Model II S-isomer Reactant C 3.09224 6.10307 -3.95368 N 2.10442 5.18278 -3.40134 C 2.02764 5.15026 -1.92500 * C 3.18339 4.36700 -1.30679 O 3.62400 4.67913 -0.16650 C 0.64945 4.46449 -1.63760 C -0.06323 4.35555 -3.01351 C 0.73145 5.28350 -3.94427 N 3.69787 3.33217 -2.02045 C 4.88319 2.60599 -1.48084 C 4.93925 1.28790 -2.29005 C 3.48372 1.09597 -2.77964 C 3.02677 2.53578 -3.09749 C 1.53106 5.88241 2.27439 * C 0.75619 4.66757 2.84203 C 0.44775 4.85812 4.34055 C -0.55551 4.42676 2.06754 C -0.04551 0.55698 5.82540 * C 0.54813 -0.68706 5.13228 * C -0.02902 -0.81242 3.70238 C 2.08530 -0.54663 5.06543 C -4.88463 3.70787 4.39110 * C -4.22497 3.18936 3.28025 C -4.94220 2.93322 5.55472 C -3.67461 1.91436 3.29097 C -4.38257 1.65758 5.58287 C -3.76359 1.11980 4.44309 O -3.27482 -0.16307 4.48636 C -3.18551 4.47623 -5.94530 C -2.40440 3.31825 -5.31659 O -1.17253 3.16417 -5.47286 N -3.16910 2.51261 -4.55472 C -2.64857 1.34727 -3.84461 * C -3.91315 0.54921 -3.45963 O -5.05065 1.05103 -3.62982 N -3.72967 -0.70115 -2.99124 C -4.87541 -1.60590 -2.86531 * C -5.73458 -1.36378 -1.62690 O -6.94989 -1.64632 -1.58802 C -4.31772 -3.06872 -2.63541 O -3.19396 -3.35710 -3.50650 C -5.42403 -4.08823 -2.90180 N -4.99494 -1.03625 -0.53680 C -5.63920 -0.86741 0.76549 * C -6.05693 0.61423 0.97002 O -7.15070 0.90773 1.49024 C -4.76832 -1.50172 1.86710 O -3.44311 -0.91014 2.08582 N -5.21478 1.52834 0.42543 C -5.71462 2.88669 0.14904 * C -4.69325 3.68693 -0.68218 * C -3.66314 4.50966 0.10365 C -2.62556 5.04785 -0.88789 C -4.32717 5.67251 0.86376 C -2.56813 -5.81542 4.17727 * C -2.44887 -4.43240 3.99101 C -2.58660 -6.64978 3.05735 C -2.36302 -3.88966 2.71194 C -2.49934 -6.11513 1.77319 C -2.39830 -4.72882 1.58427 O -2.33814 -4.22599 0.30683 C 5.49870 1.00794 3.36980 * C 6.56966 0.59868 2.37667 O 6.35693 -0.11454 1.37312 C 5.37424 2.55854 3.55038 C 5.51642 3.37913 2.24851 C 4.02019 2.87644 4.21849 N 7.80829 1.10727 2.67817 C 8.96379 0.88913 1.80846 * C 6.01322 -3.65602 0.88136 * C 4.91332 -3.29292 1.87939 * S 4.77885 -4.61077 3.15744 C 3.14696 -4.17030 3.85590 C 0.01786 -5.45033 -1.40057 * C 0.83928 -4.87200 -2.53291 O 1.75940 -5.53230 -3.08346 C 0.91199 -5.68675 -0.16935 S 1.69838 -4.13032 0.40956 N 0.54136 -3.59806 -2.87528 C 1.18440 -2.95723 -4.01653 C 2.62079 -2.46325 -3.79138 O 3.20083 -1.78573 -4.66518 N 3.21916 -2.89790 -2.65151 C 4.67229 -2.85243 -2.54071 * C 5.32960 -4.23972 -2.49652 O 6.52947 -4.35361 -2.17600 N 4.52181 -5.27417 -2.83071 C 2.29918 1.80472 0.87462 C 3.32787 0.86493 0.84599 C 3.08644 -0.42351 0.37253 C 1.82485 -0.75319 -0.10867 C 0.78251 0.18091 -0.09132 C 1.02501 1.45609 0.42224 C -0.45103 -0.10427 -0.94502 H 0.76928 3.47458 -1.20032 H 0.07640 5.07224 -0.94086 H -0.03473 3.34048 -3.40410 H -1.10974 4.64542 -2.95457 H 0.67767 4.92576 -4.97564 H 0.34300 6.31951 -3.89289 H 2.05790 6.15338 -1.47132 H 5.27892 0.45999 -1.66203 H 5.61162 1.39053 -3.14929 H 2.88338 0.70431 -1.95719 H 3.40927 0.41650 -3.63286 H 1.95095 2.65624 -3.04067 H 3.36189 2.86466 -4.08388 H 4.72473 2.40581 -0.42669 H 1.99568 5.64049 1.31127 H 0.85534 6.73980 2.15914 H 1.38501 3.77661 2.73436 H -0.07866 3.98262 4.73823 H 1.37313 5.00274 4.91184 H -0.19319 5.73821 4.47993 H -1.10116 3.56888 2.47622 H -0.36521 4.24282 1.00793 H -1.20269 5.30933 2.15089 H 0.28652 -1.58274 5.71064 H 0.29103 -1.73534 3.20699 H -1.11953 -0.78824 3.74041 H 0.30993 0.03012 3.08593 H 2.54329 -1.42304 4.59980 H 2.51914 -0.41318 6.06528 H 2.34015 0.32892 4.45639 H 0.23594 1.45915 5.26615 H -4.20693 4.17848 -6.19975 H -1.99325 0.75950 -4.49203 H -2.10803 1.65577 -2.94791 H -3.99186 -3.12542 -1.58926 H -5.13066 -5.06794 -2.51307 H -6.35468 -3.75744 -2.43396 H -5.56527 -4.16694 -3.98475 H -2.39253 -3.13798 -2.95104 H -5.50622 -1.55784 -3.75297 H -5.28356 -1.41201 2.82707 H -4.63939 -2.56073 1.61895 H -2.98250 -0.53668 1.24619 H -6.58195 -1.41689 0.72100 H -4.16510 2.98734 -1.34154 H -5.24420 4.38238 -1.33188 H -3.13206 3.84266 0.78901 H -3.58963 6.18546 1.49206 H -5.15322 5.33986 1.49995 H -4.72945 6.39264 0.13878 H -1.91828 5.72317 -0.39581 H -2.08741 4.18944 -1.28460 H -3.11971 5.59129 -1.70458 H -5.95664 3.39458 1.08843 H -2.42650 -3.76391 4.84487 H -2.66437 -7.72479 3.18394 H -2.31529 -2.81848 2.56376 H -2.51582 -6.74962 0.89593 H -1.85018 -3.29596 0.31456 H 6.17770 2.87882 4.23226 H 6.42527 3.10576 1.70287 H 5.57607 4.44469 2.49874 H 4.66359 3.27582 1.57808 H 3.90777 2.34955 5.17250 H 3.91647 3.95351 4.39185 H 3.20671 2.56252 3.55600 H 4.55117 0.58605 3.04034 H 9.33530 1.83195 1.38928 H 6.19365 -2.80939 0.21206 H 5.75077 -4.52400 0.27680 H 5.14025 -2.32777 2.34269 H 3.94816 -3.22382 1.37692 H 2.92507 -4.87354 4.66354 H 3.16094 -3.15634 4.25849 H 2.38034 -4.24165 3.08020 H 0.32670 -6.12229 0.64351 H 1.73960 -6.34884 -0.43803 H 0.56377 -3.40215 0.55053 H -0.83664 -4.83677 -1.11002 H 1.25528 -3.67688 -4.84106 H 0.57472 -2.11159 -4.33428 H 4.99657 -2.30405 -1.65289 H 5.02182 -2.31322 -3.42648 H 3.51595 -5.20398 -3.03414 H -4.14759 3.77351 2.38378 H -5.43649 3.31761 6.44103 H -3.22238 1.51507 2.39533 H -4.43386 1.03741 6.46883 H -3.22101 -0.51865 3.50104 H 2.50367 2.83211 1.14600 H 4.33546 1.12257 1.11491 H 3.90363 -1.13229 0.33802 H 1.66210 -1.71400 -0.57413 H 0.23312 2.18781 0.38616 H -5.32202 4.69845 4.35830 H -2.62941 -6.23158 5.17610 H 4.93294 -6.20057 -2.78544 H 6.95628 -3.86579 1.40077 H 9.77785 0.38023 2.33615 H 8.60102 0.25308 0.99697 H 7.89720 1.71660 3.48228 H 3.11284 5.99420 -5.04369 H 2.88581 7.16560 -3.71212 H 4.07907 5.83880 -3.55986 H -2.65629 4.81003 -6.83897 H -3.23031 5.30611 -5.23028 H 5.78308 3.21860 -1.59584 H 2.67619 -3.33673 -1.91041 H -0.23768 -3.08945 -2.42692 H -4.18768 2.57579 -4.46757 H -2.79962 -1.10562 -2.83309 H -4.03671 -0.69491 -0.64816 H -4.26401 1.26414 0.13726 H -6.65608 2.78335 -0.40437 H 5.73189 0.56888 4.34894 H -0.35921 -6.42539 -1.73412 C -0.99453 -1.51849 -0.79506 O -1.48832 -2.07050 -1.86197 O -0.96710 -2.09050 0.34890 C -1.62934 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O -2.66572 0.26231 3.31818 C -3.26578 5.41923 -4.61743 C -2.55530 4.06647 -4.60072 O -1.45708 3.85292 -5.15631 N -3.20990 3.12419 -3.88350 C -2.71046 1.76447 -3.73496 * C -3.92479 0.93501 -3.26577 O -5.00395 1.52404 -2.96951 N -3.79726 -0.39717 -3.25967 C -4.99005 -1.25404 -3.19529 * C -5.85206 -1.07813 -1.95634 O -7.09415 -1.18865 -2.00155 C -4.49628 -2.75366 -3.11282 O -3.42892 -3.01498 -4.04811 C -5.66541 -3.68070 -3.44865 N -5.16368 -0.99962 -0.78067 C -5.92158 -0.94277 0.46666 * C -6.33447 0.50506 0.78189 O -7.20029 0.74303 1.65463 C -5.13685 -1.65641 1.57077 O -3.74327 -1.23753 1.55929 N -5.68646 1.44829 0.06308 C -5.96859 2.87133 0.25477 * C -4.90501 3.75357 -0.41817 * C -3.52573 3.61859 0.25458 C -2.45093 4.28942 -0.61651 C -3.52311 4.24446 1.65881 C -2.97353 -6.23088 3.45314 * C -1.85703 -5.38787 3.33667 C -3.98802 -6.10524 2.49641 C -1.76914 -4.42885 2.32282 C -3.90264 -5.15376 1.48017 C -2.80644 -4.27239 1.38154 O -2.81823 -3.27941 0.43650 C 5.10107 0.63090 3.75071 * C 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-1.59935 5.86746 C -5.16830 3.67977 4.46120 * C -3.82435 3.66205 4.85565 C -5.65656 2.64356 3.67449 C -2.97603 2.63139 4.46143 C -4.80463 1.62318 3.28385 C -3.45771 1.59135 3.65162 O -2.63886 0.58284 3.24201 C -2.65153 5.44924 -4.49361 C -2.14158 4.01120 -4.55658 O -1.06816 3.68680 -5.10277 N -2.93781 3.12352 -3.91095 C -2.61015 1.70927 -3.79101 * C -3.87240 1.02577 -3.24682 O -4.83901 1.71331 -2.81489 N -3.87098 -0.30821 -3.27735 C -5.07049 -1.13823 -3.15220 * C -5.91464 -0.97599 -1.91503 O -7.15317 -1.12355 -1.97410 C -4.51746 -2.60926 -3.19827 O -3.44924 -2.64718 -4.18162 C -5.64067 -3.56428 -3.59237 N -5.24570 -0.79115 -0.75080 C -6.00350 -0.61540 0.48165 * C -6.34367 0.86420 0.72314 O -7.17384 1.18061 1.60562 C -5.21007 -1.27031 1.62432 O -3.81087 -0.87963 1.54250 N -5.65769 1.74222 -0.04160 C -5.82389 3.18944 0.12829 * C -4.69419 3.96652 -0.56785 * C -3.35212 3.87700 0.18200 C -2.22624 4.43283 -0.70753 C -3.41606 4.66295 1.50403 C -3.39151 -5.93513 3.69641 * C -3.30826 -4.57446 4.02976 C -3.23749 -6.27994 2.34665 C -3.10557 -3.59707 3.05587 C -3.04149 -5.30751 1.36341 C -2.98665 -3.93455 1.68624 O -2.88727 -2.97784 0.72478 C 5.08154 0.41076 3.77746 * C 6.59345 0.52684 3.71636 O 7.25855 1.02647 4.64659 C 4.50387 1.81740 4.10346 C 4.55239 2.73726 2.86353 C 3.06998 1.71534 4.63846 N 7.16858 0.08806 2.55704 C 8.62004 0.18202 2.39418 * C 5.45982 -4.11164 1.01065 * C 4.32902 -3.73750 1.97032 * S 3.71810 -5.25036 2.82405 C 2.09781 -4.62563 3.40263 C -0.47217 -5.37099 -1.68316 * C 0.62119 -5.25715 -2.74196 O 1.58890 -6.06067 -2.80178 C 0.23203 -5.34980 -0.30494 S 1.28595 -3.84874 -0.06934 N 0.48787 -4.19480 -3.56768 C 1.43595 -4.00745 -4.65814 C 2.85412 -3.55030 -4.25672 O 3.78362 -3.56325 -5.08510 N 3.00301 -3.18269 -2.95904 C 4.35059 -2.99841 -2.42474 * C 5.12038 -4.31002 -2.21409 O 6.34527 -4.28361 -1.98152 N 4.36226 -5.43386 -2.22672 C 3.40381 0.69978 -1.52544 C 3.33640 0.85956 -0.14035 C 2.15050 0.50656 0.51343 C 1.06992 -0.02298 -0.18676 C 1.12802 -0.22522 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1.07629 5.69411 * C -0.13210 -0.25295 5.16567 * C -0.14340 -0.23968 3.62798 C 1.27174 -0.54012 5.73055 C -5.30831 4.25301 3.62817 * C -4.58657 3.73054 2.56660 C -5.40160 3.51648 4.81341 C -4.01479 2.46343 2.63224 C -4.80109 2.26625 4.90763 C -4.11856 1.71069 3.81237 O -3.57521 0.46078 3.94402 C -3.05158 4.72904 -5.15959 C -2.35353 3.51083 -4.56667 O -1.32912 3.61121 -3.84972 N -2.96857 2.33859 -4.80735 C -2.58716 1.07822 -4.17280 * C -3.88869 0.24531 -4.19335 O -4.78315 0.48729 -5.04109 N -3.93317 -0.69488 -3.24202 C -5.01945 -1.67443 -3.12108 * C -5.86759 -1.46390 -1.87258 O -7.08657 -1.73224 -1.88799 C -4.34453 -3.11138 -3.11416 O -3.04200 -3.19096 -2.45638 C -4.06687 -3.54023 -4.55713 N -5.20921 -0.99033 -0.77476 C -6.00899 -0.61015 0.38072 * C -6.22933 0.90885 0.48064 O -6.84991 1.40198 1.43994 C -5.39101 -1.06603 1.69748 O -3.99936 -0.61390 1.72350 N -5.70896 1.62969 -0.54121 C -5.86860 3.08646 -0.57314 * C -4.75049 3.77268 -1.37396 * C -3.35228 3.79914 -0.68476 C -2.54491 2.48898 -0.81497 C -2.49658 4.98176 -1.19584 C -3.37924 -5.33073 4.42729 * C -2.25281 -4.49902 4.41616 C -4.23733 -5.31456 3.32398 C -2.00031 -3.64483 3.34277 C -3.98746 -4.46942 2.24804 C -2.87692 -3.60535 2.24583 O -2.72372 -2.75017 1.19394 C 5.00767 1.10143 3.61554 * C 6.50124 1.32504 3.49220 O 7.11190 2.16969 4.17844 C 4.30903 2.49001 3.59573 C 4.33629 3.06706 2.16971 C 2.86918 2.43119 4.12539 N 7.12638 0.56152 2.54620 C 8.56344 0.73031 2.33668 * C 5.48829 -3.77989 1.59579 * C 4.34749 -3.28905 2.46543 * S 3.58699 -4.69309 3.38963 C 1.94009 -3.95822 3.71799 C -0.38610 -5.55575 -0.95696 * C 0.69028 -5.51361 -2.02449 O 1.69830 -6.25820 -2.02299 C 0.20923 -5.01391 0.36683 S 1.13660 -3.42688 0.21180 N 0.49559 -4.55763 -2.97468 C 1.44223 -4.39046 -4.07263 C 2.87110 -3.92366 -3.71389 O 3.75321 -3.94362 -4.59488 N 3.07333 -3.51792 -2.43936 C 4.43601 -3.24390 -1.98269 * C 5.22628 -4.49835 -1.58805 O 6.44679 -4.42189 -1.34246 N 4.48642 -5.62861 -1.47632 C 3.64616 -0.07354 -1.24093 C 3.86059 0.13345 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5.49266 -5.37251 H -3.74332 5.12552 -4.40602 H 5.57903 6.20120 -0.69329 H 2.32923 -3.52580 -1.72615 H -0.32701 -3.96311 -2.92245 H -3.84073 2.24189 -5.33493 H -3.16029 -0.76700 -2.53811 H -4.17754 -0.91134 -0.71381 H -5.23900 1.13808 -1.29318 H -6.83893 3.34119 -1.02691 H 4.80837 0.61492 4.57899 H -0.69633 -6.59612 -0.81011 C -1.23812 -0.94896 -0.55424 O -2.42430 -1.02447 -1.13422 O -1.17147 -0.97638 0.76398 C -0.20395 -1.28399 -2.81855 H -1.13740 -1.82844 -2.99278 H 0.62739 -1.88211 -3.20504 H -0.22923 -0.34507 -3.38864 H -1.72981 1.17632 5.32831 H -0.70069 1.10291 6.79104 H 1.28786 6.95049 2.37341 Product C 5.08186 -4.88773 3.29000 N 3.66493 -4.67181 3.61406 C 2.82751 -4.43364 2.40142 * C 3.12995 -3.03008 1.85710 O 3.67622 -2.91687 0.72096 C 1.37771 -4.74960 2.84883 C 1.51318 -5.41593 4.25440 C 3.01227 -5.76844 4.36480 N 2.88293 -1.96736 2.65212 C 3.40281 -0.61734 2.28169 C 3.73182 0.02081 3.64521 C 2.61155 -0.53434 4.55811 C 2.37490 -1.98347 4.06253 C 2.66280 -5.59202 -1.71185 * C 4.17345 -5.72838 -1.98546 C 4.95595 -5.63931 -0.65945 C 4.48937 -7.03794 -2.73169 C 0.23433 -1.00137 -5.77465 * C 0.51888 0.40132 -5.19917 * C 0.68379 0.36404 -3.67097 C 1.77678 1.01853 -5.84920 C -3.95727 -4.95398 -4.18909 * C -2.60122 -4.81076 -4.50622 C -4.66363 -3.87388 -3.68270 C -1.95155 -3.59519 -4.31756 C -4.01851 -2.66202 -3.50387 C -2.66812 -2.49435 -3.82012 O -2.05140 -1.29153 -3.66187 C -1.98262 -5.10677 4.72644 C -1.69743 -3.61648 4.61185 O -0.58247 -3.10956 4.86802 N -2.73930 -2.87969 4.15807 C -2.58244 -1.46954 3.84570 * C -3.85097 -1.01963 3.10744 O -4.70811 -1.87787 2.76173 N -4.01201 0.29645 2.88568 C -5.33930 0.84378 2.57333 * C -6.02348 0.27566 1.34643 O -7.25203 0.07058 1.31888 C -5.22783 2.39218 2.38980 O -4.24175 2.91066 3.32099 C -6.59393 3.01052 2.67875 N -5.21127 0.13998 0.26874 C -5.77592 -0.30536 -1.00379 * C -5.85236 -1.83547 -1.07246 O -6.50879 -2.38869 -1.98248 C -4.97672 0.33956 -2.14635 O -3.56133 -0.02947 -2.08708 N -5.16007 -2.48875 -0.11200 C -5.13312 -3.95544 -0.05634 * C -3.98439 -4.44571 0.84303 * C -2.62253 -4.17221 0.16982 C -1.46105 -4.26061 1.16749 C -2.37588 -5.14137 -1.00179 C -3.58261 4.84648 -4.77095 * C -2.56544 4.23938 -4.02220 C -4.86073 4.94080 -4.21150 C -2.81586 3.71846 -2.75107 C -5.11961 4.42459 -2.94501 C -4.10596 3.80266 -2.20236 O -4.45083 3.25521 -0.98549 C 5.62924 -0.11642 -3.14210 * C 7.11691 0.15423 -3.01234 O 7.93096 -0.13935 -3.91013 C 5.44044 -1.65405 -3.24306 C 5.75035 -2.30843 -1.88036 C 4.02786 -2.00821 -3.73761 N 7.51092 0.65019 -1.79792 C 8.93540 0.82040 -1.51001 * C 5.09826 4.74603 -1.08003 * C 4.14028 4.07531 -2.06376 * S 3.77050 5.10615 -3.54714 C 2.58775 6.27714 -2.77579 C -1.20829 5.47652 0.88085 * C -0.34613 5.38993 2.13734 O 0.41363 6.32184 2.51390 C -0.25593 5.48976 -0.34644 S 0.86888 4.02515 -0.42204 N -0.42028 4.20012 2.78072 C 0.37862 3.91963 3.96039 C 1.83615 3.48817 3.71597 O 2.50399 2.98172 4.64986 N 2.34550 3.81723 2.50574 C 3.79063 3.97515 2.36782 * C 4.21651 5.44310 2.18909 O 5.40272 5.71649 1.90927 N 3.23779 6.35947 2.36733 C 1.80931 -1.13535 -0.90739 C 0.97142 -2.15297 -1.36725 C -0.40584 -2.02714 -1.22237 C -0.95319 -0.93747 -0.53862 C -0.12301 0.08723 -0.08136 C 1.25691 -0.00512 -0.32116 C -0.54181 1.21757 0.81871 H 0.76330 -3.85514 2.91390 H 0.92119 -5.42637 2.12535 H 1.20639 -4.69014 5.00756 H 0.88532 -6.30671 4.34099 H 3.37716 -5.78976 5.39637 H 3.20759 -6.75249 3.89487 H 3.11915 -5.12009 1.59497 H 3.70078 1.11184 3.64227 H 4.71181 -0.32633 3.99196 H 1.71545 0.07573 4.41577 H 2.88198 -0.50719 5.61637 H 1.31801 -2.24905 4.11328 H 2.95822 -2.72048 4.61492 H 2.62097 -0.06394 1.76446 H 2.08846 -5.55194 -2.64485 H 2.30818 -6.44750 -1.12161 H 4.47632 -4.88474 -2.61692 H 6.03789 -5.67082 -0.83936 H 4.69865 -4.71095 -0.13998 H 4.69011 -6.48939 -0.01530 H 5.56394 -7.12004 -2.93656 H 3.94862 -7.08788 -3.68458 H 4.18847 -7.89706 -2.11825 H -0.34382 1.04138 -5.43609 H 0.75590 1.37627 -3.25648 H -0.15344 -0.16025 -3.21251 H 1.59775 -0.17458 -3.40621 H 1.97913 2.01484 -5.43885 H 1.66458 1.09918 -6.93832 H 2.64545 0.38013 -5.63847 H 1.05710 -1.68180 -5.51239 H -3.04773 -5.31466 4.85195 H -2.43661 -0.86602 4.74872 H -1.70703 -1.31696 3.20350 H -4.93110 2.59890 1.35693 H -6.61138 4.05809 2.36725 H -7.37132 2.44804 2.15238 H -6.77543 2.95639 3.75724 H -3.41728 3.02701 2.74507 H -6.01411 0.63824 3.41142 H -5.37428 0.00714 -3.10589 H -5.07653 1.41944 -2.03407 H -3.05672 0.57464 -1.43647 H -6.80990 0.04706 -1.06217 H -4.04904 -3.90994 1.79398 H -4.09640 -5.52135 1.03148 H -2.66345 -3.15190 -0.22198 H -1.38266 -4.97557 -1.43156 H -3.09905 -5.00873 -1.80784 H -2.42262 -6.17750 -0.63845 H -0.52370 -3.97863 0.67937 H -1.62057 -3.59204 2.01692 H -1.36470 -5.28711 1.54729 H -5.00719 -4.31916 -1.07751 H -1.56367 4.15729 -4.42810 H -5.66600 5.40695 -4.76993 H -2.01683 3.24747 -2.18870 H -6.10854 4.47239 -2.50703 H -3.71459 2.63537 -0.61428 H 6.18056 -1.99136 -3.97935 H 6.69884 -1.92987 -1.48184 H 5.83405 -3.39272 -1.98626 H 4.96124 -2.11761 -1.14513 H 3.85181 -1.60381 -4.74118 H 3.89575 -3.09585 -3.76637 H 3.26887 -1.58956 -3.07361 H 5.05227 0.27956 -2.29970 H 9.18231 1.86865 -1.30638 H 5.31294 4.09828 -0.22407 H 4.66415 5.66125 -0.67162 H 4.56362 3.14235 -2.45520 H 3.18064 3.85446 -1.58484 H 3.10528 7.02238 -2.16537 H 2.04196 6.77858 -3.58034 H 1.89525 5.70162 -2.15333 H -0.86660 5.53190 -1.25520 H 0.34339 6.40553 -0.28315 H -0.00535 2.14187 0.47041 H -1.89128 4.62989 0.81876 H 0.45641 4.84418 4.54727 H -0.10347 3.15341 4.56923 H 4.17291 3.42051 1.50763 H 4.24858 3.58654 3.28089 H 2.23797 6.15256 2.49905 H -2.04321 -5.65961 -4.88795 H -5.70075 -3.94125 -3.38628 H -0.90089 -3.47561 -4.54141 H -4.57412 -1.84898 -3.09323 H -2.66702 -0.66257 -3.10053 H 2.87961 -1.23580 -0.99538 H 1.38843 -3.01500 -1.87008 H -1.06135 -2.77363 -1.64474 H -2.02646 -0.88065 -0.42658 H 1.88591 0.82406 -0.01769 H -4.44415 -5.91340 -4.33058 H -3.37935 5.23798 -5.76008 H 3.49566 7.32846 2.21295 H 6.04483 5.00159 -1.56914 H 9.24669 0.20562 -0.65762 H 9.45016 0.49017 -2.41497 H 6.81651 0.89493 -1.10250 H 5.67027 -4.92431 4.21262 H 5.24775 -5.82128 2.71892 H 5.43141 -4.05256 2.67661 H -1.41553 -5.51505 5.56434 H -1.63305 -5.58939 3.80741 H 4.25451 -0.74861 1.61265 H 1.75197 4.00073 1.66386 H -1.04393 3.47448 2.40280 H -3.63229 -3.27077 3.86125 H -3.38236 1.02099 3.24047 H -4.25144 0.49566 0.28321 H -4.86364 -1.98407 0.72138 H -6.09607 -4.33511 0.31640 H 5.26893 0.35265 -4.06415 H -1.77727 6.41388 0.91127 C -1.94995 1.71827 0.78956 O -2.28502 2.52055 1.73048 O -2.75828 1.48010 -0.20604 C -0.07653 0.89007 2.26352 H -0.65655 1.44966 2.99730 H 0.97503 1.15428 2.37889 H -0.18519 -0.18232 2.45520 H -0.69046 -1.37084 -5.33669 H 0.14558 -0.96860 -6.86866 H 2.47874 -4.67794 -1.13731 2) 4-OT Fixed atom Reactant O 2.56102 -0.85634 1.49482 C 1.66960 -0.33265 0.81945 C 2.00808 1.00983 0.14837 O 3.06866 1.04509 -0.54526 C 0.35617 -1.03386 0.63738 C -0.94136 -0.27580 0.51043 C -2.06075 -0.74699 1.07406 C -3.45907 -0.21081 0.89934 O -4.36548 -1.04591 1.18865 O -3.64224 0.97344 0.48326 O 1.23426 1.95752 0.40241 O 2.88063 -2.84442 3.45665 O -1.47608 2.98617 0.32201 N 5.47315 -0.39916 -0.41548 C 6.06092 -1.02610 0.61131 N 5.36682 -1.29604 1.70931 C 5.85292 -2.06580 2.85483 * N 7.36939 -1.37232 0.52080 * N -6.94457 -0.54324 1.00405 C -7.29312 0.64234 0.52546 N -8.59782 0.98582 0.33600 C -9.75794 0.13741 0.61627 * N -6.33574 1.52040 0.20430 N 1.93019 4.54498 -0.31931 C 2.76281 4.63181 -1.34445 N 3.38624 3.53503 -1.80144 C 1.35422 5.69966 0.36052 * N 3.01245 5.82457 -1.93468 * N -0.73234 -2.79723 -1.72635 C -0.61032 -2.12051 -3.02191 C 0.44844 -2.96878 -3.75569 C 0.33743 -4.37186 -3.09840 C -0.78546 -4.23321 -2.04884 C -0.61634 -5.11314 -0.81844 * H -0.64071 -6.17210 -1.09236 H -2.23996 2.38779 0.43397 H 2.39627 -2.55990 4.24119 H -1.55999 -2.49246 -1.21846 H 6.34811 -2.98545 2.52399 H -10.63163 0.58874 0.14645 H -1.74675 -4.48184 -2.53542 H 0.11164 -5.16197 -3.81880 H 1.27524 -4.64087 -2.60148 H 0.26540 -2.99054 -4.83291 H 1.44845 -2.55312 -3.60348 H -1.55625 -2.13344 -3.58882 H -0.31639 -1.07413 -2.89079 H 2.12630 6.29805 0.85485 H 0.77702 6.32925 -0.32579 H 1.62777 3.58893 -0.04048 H 2.53644 6.65597 -1.62867 H 3.82554 5.93815 -2.51684 H 3.24410 2.61724 -1.33433 H 3.71516 3.53349 -2.75414 H 6.54124 -1.47566 3.46826 H 4.97087 -2.35269 3.43195 H 4.38553 -1.00482 1.70844 H 7.77908 -1.94884 1.23762 H 7.82234 -1.37930 -0.37853 H 4.51667 -0.00549 -0.35681 H 6.04412 -0.07298 -1.17844 H -9.61034 -0.85239 0.17609 H -9.95084 0.03101 1.69072 H -8.77563 1.97153 0.21867 H -7.63688 -1.12758 1.44369 H -5.89730 -0.77186 1.08472 H -6.56873 2.29250 -0.39960 H -5.31332 1.29293 0.33485 H 0.65578 5.32255 1.10719 H -0.73727 2.49767 0.70812 H 0.28872 -1.78991 1.42690 H 0.47205 -1.63068 -0.29777 H -0.97230 0.61326 -0.11206 H 2.54084 -2.27964 2.74070 H 0.34087 -4.90086 -0.33135 H -1.41642 -4.93805 -0.09182 H -2.02273 -1.65582 1.67196 TS1 O -2.77050 -0.95203 -1.31701 C -1.60022 -0.48213 -1.03406 C -1.53947 0.98116 -0.56297 O -2.47024 1.35021 0.24146 C -0.45432 -1.26919 -1.06436 C 0.89299 -0.86751 -0.74378 C 1.97151 -1.68643 -0.72595 C 3.34926 -1.21823 -0.42093 O 4.23318 -2.11893 -0.31743 O 3.56398 0.03720 -0.28332 O -0.60380 1.71501 -0.95434 O -3.28981 -3.55754 -1.03683 O 2.27125 2.19757 -1.54628 N -5.07334 1.82218 -0.59923 C -5.82988 0.82328 -1.08900 N -5.31884 -0.38801 -1.20739 C -6.08468 -1.57614 -1.56514 * N -7.11407 1.08436 -1.42742 * N 6.74315 -1.42602 -0.29316 C 7.07629 -0.14234 -0.27222 N 8.38266 0.24366 -0.29823 C 9.49259 -0.68980 -0.41590 * N 6.12182 0.78543 -0.19399 N 0.08707 3.98140 0.43220 C -0.83497 4.44348 1.25694 N -2.04181 3.85503 1.33065 C 1.41367 4.56731 0.26040 * N -0.57284 5.51615 2.04977 * N -0.67097 -2.21050 1.74529 C -1.57704 -1.28581 2.50724 C -2.94640 -1.94216 2.30593 C -2.66615 -3.46754 2.22610 C -1.13175 -3.62349 2.07273 C -0.66969 -4.62256 1.02154 * H -0.91480 -5.63228 1.36304 H 2.72517 1.41854 -1.15931 H -3.17482 -4.03871 -1.86571 H 0.32477 -2.06465 1.93197 H -6.95286 -1.70050 -0.90811 H 10.42408 -0.13818 -0.28359 H -0.67073 -3.84455 3.04154 H -3.00331 -3.99543 3.12146 H -3.16981 -3.89554 1.35690 H -3.63463 -1.67210 3.10956 H -3.36704 -1.58422 1.36282 H -1.25180 -1.28668 3.55106 H -1.50994 -0.27945 2.09044 H 1.35667 5.56246 -0.19814 H 1.93908 4.63748 1.22041 H -0.15447 3.13016 -0.12150 H 0.24962 6.06588 1.85764 H -1.34426 6.01070 2.46907 H -2.18711 2.91968 0.88216 H -2.61596 4.06926 2.13177 H -6.42383 -1.54901 -2.60898 H -5.42513 -2.43712 -1.43620 H -4.26272 -0.48176 -1.18348 H -7.69377 0.36453 -1.82564 H -7.56977 1.91319 -1.08306 H -4.09814 1.61418 -0.31682 H -5.28897 2.76701 -0.87933 H 9.43647 -1.44387 0.37457 H 9.52606 -1.19322 -1.39138 H 8.55818 1.20178 -0.55942 H 7.43755 -2.10690 -0.55509 H 5.69777 -1.71201 -0.26576 H 6.37472 1.73747 0.01632 H 5.09711 0.49836 -0.20411 H 1.96674 3.88887 -0.39899 H 1.38178 1.87787 -1.75441 H -0.59835 -2.28201 -1.44406 H -0.76861 -1.98584 0.71529 H 1.05507 0.16858 -0.46867 H 1.88887 -2.73999 -0.98627 H -3.01736 -2.62427 -1.23763 H -1.19622 -4.44827 0.07924 H 0.41225 -4.57866 0.86160 Intermediate O 2.58294 -0.91381 1.26254 C 1.51360 -0.19109 0.98061 C 1.79383 1.17753 0.35618 O 2.87859 1.28652 -0.31741 C 0.24756 -0.69543 1.17418 C -1.03962 -0.22397 0.72287 C -2.18645 -0.93209 0.91393 C -3.58797 -0.51276 0.56798 O -4.47293 -1.41034 0.72563 O -3.81947 0.67735 0.17698 O 0.97389 2.11364 0.53595 O 2.10708 -3.36547 0.87075 O -1.84984 2.92583 0.02229 N 5.24335 -0.14669 -0.28494 C 5.84762 -0.76373 0.74025 N 5.13584 -1.07711 1.81312 C 5.62712 -1.86751 2.93271 * N 7.18057 -1.04494 0.66500 * N -7.11002 -0.95801 0.57880 C -7.47326 0.26491 0.20875 N -8.78151 0.64210 0.09531 C -9.98739 -0.17344 0.30866 * N -6.51590 1.15268 -0.07973 N 1.57466 4.69043 -0.12263 C 2.41969 4.83660 -1.13022 N 3.12376 3.77661 -1.55529 C 0.90880 5.80090 0.54551 * N 2.62442 6.05891 -1.69454 * N 0.38160 -2.73292 -1.04721 C 1.30000 -1.91822 -1.90939 C 2.18435 -2.97807 -2.59461 C 1.41618 -4.31985 -2.45309 C 0.04575 -3.95555 -1.85930 C -0.61720 -5.03418 -1.01916 * H -0.83640 -5.90251 -1.64594 H -2.53227 2.24038 0.15572 H 1.77993 -3.76185 1.68799 H -0.43259 -2.19479 -0.72147 H 5.96582 -2.86236 2.61698 H -10.83579 0.36594 -0.11110 H -0.63157 -3.61701 -2.65087 H 1.30198 -4.84960 -3.40058 H 1.94174 -4.98293 -1.76030 H 2.36398 -2.71093 -3.63789 H 3.15234 -3.03968 -2.09395 H 0.68293 -1.36670 -2.62130 H 1.84923 -1.21253 -1.28972 H 1.63215 6.55393 0.87411 H 0.15119 6.26882 -0.09427 H 1.33127 3.70049 0.14235 H 1.93809 6.78592 -1.58091 H 3.30927 6.17070 -2.42299 H 3.01506 2.84727 -1.08077 H 3.50633 3.79262 -2.48715 H 6.44141 -1.35927 3.46109 H 4.80137 -1.99780 3.63111 H 4.10475 -0.86672 1.73260 H 7.58998 -1.66326 1.34693 H 7.63470 -1.01472 -0.23362 H 4.27236 0.23418 -0.18998 H 5.82479 0.28656 -0.98519 H -9.89078 -1.12589 -0.22015 H -10.17834 -0.36785 1.37083 H -8.92814 1.63748 0.03158 H -7.78189 -1.56721 1.01694 H -6.05946 -1.17339 0.62949 H -6.75936 1.98958 -0.58514 H -5.48297 0.92635 0.02880 H 0.39444 5.39975 1.41822 H -1.09006 2.61006 0.53114 H 0.22843 -1.65901 1.68433 H 0.94889 -3.03409 -0.18948 H -1.08872 0.71380 0.18257 H -2.13972 -1.88542 1.44045 H 2.34282 -2.38570 1.11160 H 0.04629 -5.35862 -0.21152 H -1.55853 -4.68555 -0.58499 TS2 O 3.21955 -0.88258 1.49642 C 2.14520 -0.37135 1.07051 C 2.23364 1.05517 0.48673 O 3.26295 1.34085 -0.20078 C 0.91808 -1.07849 1.13721 C -0.32065 -0.63329 0.71262 C -1.51445 -1.39638 0.73834 C -2.85722 -0.73973 0.61671 O -3.85150 -1.53597 0.53245 O -2.94476 0.52626 0.53008 O 1.28712 1.84551 0.72736 O 3.30443 -3.57514 2.16647 O -1.35302 2.66683 1.54025 N 5.92965 0.68937 -0.21351 C 6.53277 -0.39356 0.29565 N 5.81607 -1.32836 0.89635 C 6.32624 -2.62110 1.34119 * N 7.87781 -0.51582 0.18192 * N -6.26015 -0.49516 0.89780 C -6.42777 0.81969 0.78721 N -7.65018 1.38159 0.97448 C -8.84916 0.62663 1.30693 * N -5.39257 1.58590 0.44839 N 0.96841 4.20194 -0.55600 C 1.95153 4.56944 -1.35581 N 3.08401 3.84799 -1.42145 C -0.27022 4.94849 -0.36000 * N 1.83314 5.67888 -2.13386 * N -2.19383 -2.89162 -1.37464 C -2.36529 -2.02802 -2.58303 C -1.67837 -2.79205 -3.72957 C -0.70114 -3.73098 -3.00559 C -1.47969 -4.15355 -1.75222 C -0.63670 -4.70367 -0.60621 * H -0.15909 -5.63839 -0.91406 H -1.90500 1.92359 1.22847 H 3.21242 -3.66608 3.12319 H -3.07898 -3.03590 -0.88313 H 6.81004 -3.15921 0.51823 H -9.70979 1.29152 1.22703 H -2.23592 -4.89793 -2.03770 H -0.39944 -4.59074 -3.60920 H 0.20835 -3.19433 -2.70774 H -2.41508 -3.37729 -4.29035 H -1.18785 -2.11797 -4.43615 H -3.42377 -1.83028 -2.76492 H -1.87862 -1.06676 -2.37989 H -0.08150 5.92664 0.09982 H -0.80269 5.09068 -1.30859 H 1.08804 3.29638 -0.04233 H 1.06550 6.30720 -1.95647 H 2.67219 6.10539 -2.49459 H 3.13985 2.92591 -0.93557 H 3.67525 3.97925 -2.22750 H 7.03504 -2.51259 2.17169 H 5.46729 -3.20487 1.68432 H 4.82520 -1.09446 1.09496 H 8.33442 -1.34316 0.52945 H 8.36603 0.01098 -0.52406 H 4.89818 0.80772 -0.14122 H 6.48339 1.51679 -0.37008 H -8.99032 -0.19036 0.59363 H -8.82504 0.21699 2.32524 H -7.66925 2.37759 1.13000 H -6.96389 -1.04217 1.36667 H -5.29512 -0.92191 0.72626 H -5.54197 2.55537 0.21992 H -4.41272 1.17844 0.43875 H -0.89285 4.34555 0.30991 H -0.46923 2.27684 1.61883 H 1.00268 -2.07734 1.56331 H -1.63566 -2.17073 -0.43456 H -0.39046 0.36478 0.29046 H -1.52514 -2.26475 1.40168 H 3.17834 -2.61607 2.00117 H 0.14915 -3.99858 -0.31910 H -1.24760 -4.91842 0.27587 Product O 2.92308 -0.95905 1.46165 C 2.01558 -0.30177 0.91363 C 2.46032 0.94564 0.12596 O 3.48715 0.81612 -0.60638 C 0.63497 -0.71141 1.06045 C -0.46783 -0.18214 0.47128 C -1.79235 -0.84600 0.57789 C -3.10410 -0.02992 0.63065 O -4.14165 -0.74441 0.72639 O -3.07958 1.23428 0.57252 O 1.81321 1.99939 0.33377 O 2.99914 -2.96484 3.40145 O -0.89490 2.96177 -0.21530 N 5.67858 -0.97350 -0.73583 C 6.22896 -1.72495 0.22692 N 5.58248 -1.89126 1.37211 C 6.00676 -2.76015 2.46679 * N 7.44598 -2.29817 0.02729 * N -6.62100 0.30921 1.02255 C -6.71541 1.63303 0.95136 N -7.90551 2.28385 1.06857 C -9.23408 1.68837 1.25422 * N -5.60367 2.34540 0.74276 N 2.87424 4.34873 -0.51467 C 3.63341 4.30791 -1.59725 N 4.07015 3.12629 -2.05784 C 2.52322 5.57293 0.18925 * N 4.02194 5.45079 -2.21245 * N -2.89182 -3.19630 -1.16176 C -3.82642 -2.83823 -2.23183 C -3.04050 -3.18816 -3.51259 C -2.01264 -4.25819 -3.05472 C -2.30224 -4.48313 -1.55524 C -1.07061 -4.83921 -0.73002 * H -0.62972 -5.77763 -1.08042 H -1.64629 2.44049 0.12718 H 2.70868 -2.55859 4.22710 H -3.35638 -3.21946 -0.25729 H 6.28146 -3.75333 2.09378 H -9.98154 2.44148 1.00529 H -3.04356 -5.29924 -1.46376 H -2.08998 -5.19132 -3.61906 H -0.99037 -3.88558 -3.17694 H -3.70370 -3.55380 -4.30059 H -2.52573 -2.30596 -3.90212 H -4.75592 -3.43245 -2.18927 H -4.10445 -1.78390 -2.15715 H 3.41262 6.17673 0.39592 H 1.79248 6.17183 -0.36792 H 2.45443 3.44262 -0.19547 H 3.52997 6.31306 -2.04762 H 4.68072 5.42204 -2.97308 H 3.84060 2.25576 -1.53322 H 4.31624 3.04781 -3.03177 H 6.84907 -2.32636 3.01602 H 5.14205 -2.88322 3.12365 H 4.67216 -1.42414 1.45230 H 7.78749 -2.96616 0.69940 H 7.80389 -2.38272 -0.91075 H 4.80180 -0.44243 -0.58183 H 6.23390 -0.71412 -1.53480 H -9.36121 0.84517 0.56985 H -9.40004 1.34844 2.28342 H -7.83610 3.27773 1.22404 H -7.38441 -0.22910 1.39885 H -5.66538 -0.13601 0.89260 H -5.68265 3.30164 0.43561 H -4.65508 1.88820 0.67895 H 2.06618 5.29133 1.13763 H -0.14005 2.68237 0.32066 H 0.52500 -1.60238 1.67767 H -1.90812 -1.50842 -0.30651 H -0.39371 0.70713 -0.15038 H -1.80909 -1.54609 1.42087 H 2.77094 -2.31056 2.71452 H -0.31998 -4.04658 -0.81359 H -1.31969 -4.96331 0.32973 Harmonic confiner Reactant O -2.54513 -0.80849 -1.55619 C -1.65996 -0.31226 -0.85245 C -2.00123 1.00766 -0.13713 O -3.05955 1.02321 0.56024 C -0.34806 -1.02399 -0.68718 C 0.94826 -0.27322 -0.51235 C 2.06574 -0.69234 -1.11964 C 3.46280 -0.16382 -0.91667 O 4.36753 -0.96074 -1.30414 O 3.64848 0.97292 -0.38598 O -1.23105 1.96421 -0.36858 O -2.90678 -2.74220 -3.58301 O 1.47129 2.95743 -0.09830 N -5.46434 -0.40374 0.41583 C -6.06117 -0.97706 -0.63626 N -5.36834 -1.21995 -1.74099 C -5.86692 -1.94217 -2.91012 * N -7.37985 -1.29493 -0.56513 * N 6.93670 -0.49761 -1.07339 C 7.30119 0.61049 -0.44650 N 8.60998 0.89662 -0.20019 C 9.75004 0.05560 -0.57204 * N 6.35578 1.46403 -0.03308 N -1.89149 4.54211 0.44320 C -2.72867 4.61013 1.46626 N -3.37070 3.50611 1.88129 C -1.30142 5.70968 -0.20210 * N -2.96723 5.78976 2.08882 * N 0.67107 -2.86415 1.67198 C 0.53595 -2.22970 2.98705 C -0.52252 -3.10874 3.68182 C -0.36783 -4.49817 3.00668 C 0.74200 -4.30846 1.95121 C 0.56238 -5.14540 0.69737 * H 0.59344 -6.21374 0.93301 H 2.24164 2.37455 -0.24250 H -2.41440 -2.47670 -4.36923 H 1.49783 -2.53597 1.17716 H -6.36681 -2.87048 -2.61143 H 10.63748 0.44719 -0.07521 H 1.71209 -4.56359 2.41556 H -0.10820 -5.28931 3.71453 H -1.29920 -4.79493 2.51383 H -0.37043 -3.14342 4.76322 H -1.52491 -2.70990 3.50307 H 1.47836 -2.25454 3.55969 H 0.23386 -1.18245 2.88675 H -2.06925 6.34066 -0.66132 H -0.70327 6.30130 0.50024 H -1.60335 3.59072 0.13503 H -2.46192 6.61914 1.82833 H -3.77108 5.89422 2.68527 H -3.23117 2.60260 1.38773 H -3.70718 3.47324 2.83093 H -6.55504 -1.32598 -3.49824 H -4.99243 -2.21515 -3.50544 H -4.38380 -0.93842 -1.73535 H -7.78574 -1.85485 -1.29821 H -7.82137 -1.36004 0.33819 H -4.50510 -0.01404 0.36467 H -6.03696 -0.07810 1.17788 H 9.58810 -0.96775 -0.22318 H 9.92818 0.04587 -1.65434 H 8.81002 1.85461 0.04236 H 7.62649 -1.04584 -1.56089 H 5.88444 -0.70393 -1.18218 H 6.59185 2.15597 0.66041 H 5.33308 1.26827 -0.19688 H -0.62206 5.34714 -0.97249 H 0.74555 2.49842 -0.54146 H -0.27161 -1.74097 -1.51168 H -0.47885 -1.66178 0.21858 H 0.97717 0.56756 0.17374 H -2.54363 -2.19315 -2.86668 H -0.40002 -4.92088 0.22639 H 1.35370 -4.94481 -0.03329 H 2.02456 -1.55155 -1.78690 TS1 O -2.44707 -0.85356 -1.11335 C -1.40261 -0.32259 -0.62477 C -1.60344 1.14017 -0.13121 O -2.65654 1.34994 0.56264 C -0.18141 -1.06216 -0.50882 C 1.16195 -0.49220 -0.28429 C 2.28955 -1.15317 -0.61339 C 3.70209 -0.69103 -0.41935 O 4.58065 -1.57775 -0.65843 O 3.95032 0.50223 -0.05373 O -0.78240 2.01308 -0.49298 O -2.91638 -3.38226 -2.06013 O 2.06425 2.73008 0.12341 N -5.21408 0.10524 0.38257 C -5.84921 -0.52522 -0.61740 N -5.16374 -0.94884 -1.66979 C -5.70504 -1.74414 -2.76995 * N -7.18973 -0.72228 -0.53899 * N 7.13676 -1.08282 -0.63642 C 7.55093 0.11094 -0.24029 N 8.87734 0.41962 -0.14557 C 9.98400 -0.47857 -0.47565 * N 6.64308 1.03747 0.09166 N -1.29811 4.81208 -0.12816 C -2.12221 5.04616 0.88612 N -2.78634 4.02892 1.45037 C -0.67631 5.86619 -0.92679 * N -2.34338 6.32047 1.31181 * N -0.44769 -2.53482 1.80686 C -1.71203 -1.98270 2.37670 C -2.80483 -2.92343 1.81521 C -2.04773 -4.19717 1.34651 C -0.62673 -4.03195 1.90358 C 0.47342 -4.88283 1.27280 * H 0.24383 -5.93864 1.43969 H 2.74069 2.03362 0.00979 H -2.28272 -3.66923 -2.72926 H 0.37957 -2.21466 2.31241 H -6.43299 -2.47903 -2.41007 H 10.90930 -0.02530 -0.11865 H -0.64807 -4.25368 2.98162 H -2.50422 -5.12085 1.71033 H -2.03377 -4.24029 0.25203 H -3.54921 -3.14109 2.58513 H -3.31680 -2.45428 0.97311 H -1.66502 -2.02044 3.46986 H -1.83172 -0.94138 2.06576 H -1.42380 6.58903 -1.26800 H 0.11700 6.38482 -0.37502 H -1.05777 3.81476 -0.30229 H -1.66637 7.03985 1.11566 H -2.99423 6.49360 2.06021 H -2.69738 3.05031 1.08907 H -3.17762 4.15449 2.37051 H -6.16538 -1.11384 -3.53752 H -4.87159 -2.31071 -3.18741 H -4.14540 -0.79432 -1.61839 H -7.65840 -1.27749 -1.23519 H -7.66506 -0.59583 0.33956 H -4.21623 0.38754 0.31877 H -5.76570 0.58212 1.07796 H 9.85702 -1.43500 0.03957 H 10.07660 -0.65927 -1.55421 H 9.09306 1.40362 -0.09560 H 7.79069 -1.71410 -1.07100 H 6.06670 -1.29676 -0.63854 H 6.93415 1.83523 0.63434 H 5.60775 0.82622 0.03177 H -0.21946 5.39936 -1.79903 H 1.31905 2.41736 -0.40790 H -0.18784 -1.92128 -1.18950 H -0.35552 -1.91913 0.67159 H 1.23859 0.47723 0.20028 H 2.22128 -2.13350 -1.08309 H -2.58086 -2.51156 -1.75247 H 0.54755 -4.71517 0.19412 H 1.45022 -4.67626 1.72049 Intermediate O -2.54225 -0.88529 -1.29377 C -1.46881 -0.17062 -1.00535 C -1.72931 1.21314 -0.40124 O -2.83693 1.37580 0.22416 C -0.20522 -0.69178 -1.18083 C 1.08402 -0.24762 -0.71126 C 2.21913 -0.97085 -0.91241 C 3.62158 -0.59392 -0.54156 O 4.49766 -1.47622 -0.80440 O 3.86963 0.54488 -0.02627 O -0.86900 2.11790 -0.55532 O -2.03915 -3.37651 -1.07312 O 1.97303 2.73804 0.41874 N -5.26807 0.11962 0.23587 C -5.87714 -0.60296 -0.70824 N -5.16425 -1.03597 -1.74057 C -5.69281 -1.85080 -2.82536 * N -7.20151 -0.91177 -0.58114 * N 7.10103 -1.03624 -0.67662 C 7.49050 0.10848 -0.13107 N 8.80810 0.43904 0.00819 C 9.96586 -0.35574 -0.41502 * N 6.55698 0.95460 0.31587 N -1.46044 4.73149 -0.05215 C -2.29771 4.92895 0.95333 N -3.00680 3.89298 1.42432 C -0.80856 5.80917 -0.78457 * N -2.49619 6.18292 1.45591 * N -0.53078 -2.72072 1.02988 C -1.57654 -1.89320 1.73866 C -2.31214 -2.90116 2.65501 C -1.64268 -4.26400 2.38566 C -0.23295 -3.89860 1.92000 C 0.53036 -4.98190 1.18539 * H 0.69741 -5.83291 1.85034 H 2.64541 2.05969 0.20923 H -1.61914 -3.70494 -1.87814 H 0.29121 -2.16421 0.76221 H -6.06501 -2.81894 -2.46982 H 10.85307 0.05124 0.07036 H 0.35574 -3.51329 2.75988 H -1.62851 -4.91900 3.25871 H -2.15401 -4.78895 1.57157 H -2.19593 -2.61453 3.70304 H -3.38118 -2.92745 2.43568 H -1.06771 -1.10669 2.29585 H -2.21384 -1.43896 0.98285 H -1.53395 6.57166 -1.08374 H -0.00485 6.27398 -0.20049 H -1.22313 3.72670 -0.26756 H -1.76241 6.86700 1.36454 H -3.14414 6.30986 2.21629 H -2.92155 2.94979 0.97143 H -3.38278 3.94326 2.35772 H -6.48929 -1.33350 -3.37322 H -4.87699 -2.03799 -3.52309 H -4.12866 -0.86108 -1.67367 H -7.67688 -1.35617 -1.34980 H -7.77547 -0.37354 0.04698 H -4.27842 0.45740 0.13584 H -5.79534 0.43039 1.03490 H 9.84502 -1.39100 -0.08435 H 10.11466 -0.33844 -1.50128 H 8.98529 1.41045 0.21213 H 7.76001 -1.58717 -1.20244 H 6.04179 -1.24168 -0.72493 H 6.82704 1.70928 0.92616 H 5.52022 0.76549 0.18216 H -0.36034 5.37914 -1.67995 H 1.26571 2.57605 -0.22019 H -0.19354 -1.65534 -1.69075 H -0.98707 -3.06749 0.12777 H 1.13935 0.67147 -0.14152 H 2.16139 -1.90432 -1.47173 H -2.27770 -2.39317 -1.26468 H -0.03751 -5.33600 0.31919 H 1.50638 -4.62723 0.84080 TS2 O -2.92975 -1.03205 -1.34232 C -1.94038 -0.41910 -0.83841 C -2.30022 0.91351 -0.13721 O -3.36272 0.90357 0.56676 C -0.62897 -0.94432 -0.97315 C 0.58362 -0.44687 -0.51179 C 1.82277 -1.12336 -0.67140 C 3.17220 -0.44457 -0.58074 O 4.18576 -1.21653 -0.66256 O 3.25077 0.81320 -0.39679 O -1.58686 1.92472 -0.36066 O -2.90662 -3.15538 -3.11071 O 1.20607 2.76162 0.33679 N -5.62646 -0.82096 0.69551 C -6.20284 -1.59390 -0.23642 N -5.55987 -1.84751 -1.36573 C -6.01832 -2.75524 -2.41466 * N -7.44758 -2.10186 -0.01795 * N 6.70911 -0.09140 -1.06255 C 6.80634 1.23039 -0.90062 N 7.97933 1.90170 -1.07890 C 9.30734 1.35905 -1.39568 * N 5.71913 1.90476 -0.52649 N -2.66043 4.43319 0.16605 C -3.43333 4.47318 1.24386 N -3.86597 3.33070 1.78915 C -2.32793 5.60488 -0.63569 * N -3.83759 5.66701 1.75663 * N 2.60501 -2.83622 1.25314 C 3.02429 -1.91122 2.36290 C 2.33861 -2.45057 3.63530 C 1.27316 -3.42394 3.10736 C 1.93386 -4.03714 1.86785 C 0.99403 -4.80463 0.93606 * H 0.55808 -5.64617 1.48141 H 1.89060 2.16429 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