Re-a Atom X Y Z C 5.4389547525 6.0904187033 10.9606058035 H 4.8720408637 5.9626526486 10.0330963993 O 4.7952242430 6.0812061319 12.0472921806 C 6.8856781667 6.0077429090 10.8370401563 H 7.4757125512 5.8504909542 11.7575247272 C 7.4241838436 5.9006705963 9.6001709090 H 6.8705611764 6.0167594077 8.6994108293 H 8.4811646428 5.5845126060 9.3527346681 C 6.2451218585 9.2461132995 11.0399234383 H 5.9465661150 9.4348194415 12.0677641949 H 5.5886235340 9.5256385327 10.1427054320 C 7.5292527200 8.7896142133 8.2910206815 H 8.0529093062 8.8689429116 7.3295347062 H 6.4477178534 9.0012076526 8.1572462373 C 3.6055427153 3.2938751932 14.2527015305 C 2.4761457754 4.2217512180 14.7314392529 H 2.7558185634 5.2658389937 14.3042436879 C 2.5097923561 4.3744837543 16.2312473800 O 1.2202508485 3.7791049390 14.1543014229 H 0.9198348668 2.8612642748 14.4694396185 F 1.4207564410 5.0526905602 16.6945863804 F 3.7032220334 4.9859351177 16.6915760909 F 2.4211391133 3.1752411709 16.8242439856 F 3.2361841714 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7.0617478936 F 11.4003073663 2.7374964687 5.3582671369 F 9.4911503127 2.8473067117 6.3636880012 F 8.6616102364 6.3862080850 4.6056386916 F 10.0337260531 6.8570828959 6.2376668362 F 8.3597075670 5.4067578865 6.5209765265 C 8.1906828204 8.7841375868 9.4713583523 C 7.5494672167 8.9221051492 10.8076774836 H 8.1189221988 8.6716845361 11.6603865307 C 9.7400295920 8.5374588766 9.3763115700 H 10.1429954432 9.5300784235 9.1885816494 H 10.2518995201 7.9736521347 10.2442945477 H 10.0430798759 7.9096778039 8.5432662250 TS-a Atom X Y Z C 6.8908843503 6.1875752229 12.7349682157 H 6.6205940065 6.2853356001 11.6951211767 O 6.0516131105 6.0830712357 13.6704694836 C 8.2985229891 5.9631109238 12.9780576187 H 8.5508256679 5.5868689549 13.9491514399 C 9.1809158075 6.0494058125 11.8104673561 H 8.6898773211 6.0383850934 10.8313555098 H 10.2098748885 5.5486831821 11.8626608725 C 8.8968723359 8.4885259722 14.3822106332 H 9.5281305317 7.6625452584 14.5357806881 H 8.3772222129 8.8445491765 15.3003651378 C 10.0153228162 7.9214153337 11.7488389533 H 10.6633994566 7.7783390568 12.5910756719 H 10.4086541064 7.6731949334 10.7503320062 C 4.5611663452 3.0948810654 15.2014769221 C 3.7289633540 4.3215593687 15.6756629762 H 4.0674500020 5.1841847778 15.0491259381 C 3.9487917933 4.7014303376 17.1767350043 O 2.4184448043 4.0555986547 15.3459238436 H 2.0056475758 3.4181204900 15.8837970354 F 3.2902834810 5.8782331760 17.4797094325 F 5.2824703761 4.9014546366 17.4357161193 F 3.4147824489 3.7304707389 18.0214356151 F 4.0564485384 1.9660345632 15.9030605105 F 5.9060799253 3.1142102525 15.3780713792 F 4.3965126852 2.8486296881 13.9197932992 C 9.7779257314 11.8852603026 6.3385129366 C 10.6608367911 12.6958825974 7.2957009699 H 10.0564284139 13.5083286723 7.7437269886 C 11.8835128985 13.3568183574 6.6510009930 O 11.0745319115 11.7154053571 8.2400769801 H 11.5272682350 12.1631414736 8.9383538973 F 12.5646086400 14.0624019949 7.5854768864 F 11.5053029016 14.3197525438 5.7173309236 F 12.7811702567 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