 36
RE-w
 C 	 6.8610845618 	-0.6809256165 	-0.3432763974 
 C 	 5.6274639249 	-0.6060972046 	-0.9801647481 
 C 	 5.083269092 	 0.6508747531 	-1.2306700987 
 C 	 5.8099265605 	 1.7711771738 	-0.8378847731 
 C 	 7.0269267306 	 1.5856543462 	-0.1974812981 
 H 	 7.3103896709 	-1.6507584087 	-0.1468358235 
 H 	 5.1322687062 	-1.5188520519 	-1.2924844838 
 H 	 5.4274646054 	 2.7671463922 	-1.0278276898 
 H 	 7.6063650104 	 2.4449318822 	 0.1295308259 
 N 	 7.5556433212 	 0.3855087768 	 0.0515920783 
 C 	 3.7740338024 	 0.8575490513 	-1.9320068484 
 O 	 3.5838350179 	 1.8230660677 	-2.6624051639 
 N 	 2.8391367062 	-0.0849863647 	-1.6981227521 
 C 	-2.3372590866 	 0.431834652 	 0.7971827572 
 C 	-3.5162292765 	-0.0178736128 	 1.5475986311 
 H 	-1.4900535388 	-0.2772585855 	 0.7777921726 
 O 	-2.2601058925 	 1.5022294245 	 0.2244784831 
 C 	-3.4852528611 	-1.261710415 	 2.1673279925 
 C 	-4.6598222348 	 0.7884734405 	 1.6434197989 
 C 	-4.595958244 	-1.7059720624 	 2.8853947819 
 H 	-2.6048471703 	-1.8944195978 	 2.0999589126 
 C 	-5.7626129406 	 0.3487076988 	 2.3554980061 
 H 	-4.663375105 	 1.7557215261 	 1.1523265888 
 C 	-5.7299860452 	-0.8982763102 	 2.9760502781 
 C 	-4.5879815113 	-3.0217207183 	 3.5514935299 
 H 	-6.647597475 	 0.9700633865 	 2.4306641705 
 H 	-6.592085821 	-1.2493378799 	 3.5362442555 
 H 	-5.5201622336 	-3.2757477281 	 4.0917173705 
 O 	-3.6540771637 	-3.7926392436 	 3.5317931062 
 H 	 3.0137708368 	-0.833870096 	-1.0473519192 
 H 	 1.6891951737 	-0.000773569 	-3.2890919226 
 N 	 1.5745638703 	-0.0708604494 	-2.2823231574 
 H 	 1.0698312791 	 0.7619584575 	-1.9660667657 
 O 	 0.0833474106 	 2.25110113 	-1.1244731391 
 H 	-0.7458910484 	 2.0184155854 	-0.6695424026 
 H 	-0.1281204725 	 3.0207501299 	-1.6580342963 

 36
TS1-(0)
 C 	-4.1984112519 	-2.481651421 	 0.2227734783 
 C 	-3.1109295475 	-1.6478678672 	-0.0063301159 
 C 	-3.3486846695 	-0.2967398008 	-0.2457439012 
 C 	-4.6665668693 	 0.1493892595 	-0.2493587439 
 C 	-5.6805080849 	-0.7663244984 	-0.0026567369 
 H 	-4.0398909844 	-3.5410192491 	 0.4061054194 
 H 	-2.1073671399 	-2.0560009482 	-0.0138817789 
 H 	-4.889488099 	 1.1924165687 	-0.4396262728 
 H 	-6.7173538067 	-0.4408934403 	 0.0066485562 
 N 	-5.4643445021 	-2.0620985185 	 0.2304454251 
 C 	-2.2564280213 	 0.6943541822 	-0.5084978894 
 O 	-2.510567004 	 1.789355005 	-1.0166256368 
 N 	-1.0296728052 	 0.2556579311 	-0.1717272669 
 N 	 0.0372482596 	 1.1528988567 	-0.2481098089 
 H 	 0.592594796 	 0.9893120484 	-1.0879142219 
 H 	-0.2414228182 	 2.1561666629 	-0.216664556 
 H 	-0.6531428833 	-0.302336704 	 0.8243039689 
 C 	 0.9467224352 	 0.7648054049 	 1.1174487664 
 C 	 2.3510131444 	 0.5287772585 	 0.6224260679 
 H 	 0.88444023 	 1.7115625967 	 1.6750801005 
 O 	 0.3154908166 	-0.2611482756 	 1.6524065809 
 C 	 2.7815405536 	-0.7603983289 	 0.3261144207 
 C 	 3.2327422664 	 1.5955767603 	 0.4605925583 
 C 	 4.0764406901 	-0.9771675156 	-0.1416288805 
 H 	 2.1012545302 	-1.5943815381 	 0.4743136536 
 C 	 4.5294537632 	 1.3834704452 	-0.006269553 
 H 	 2.9081490111 	 2.6030599573 	 0.7068408519 
 C 	 4.9529781175 	 0.1002236742 	-0.30958712 
 C 	 4.4996643821 	-2.3544207015 	-0.4460578915 
 H 	 5.2047341769 	 2.2238038872 	-0.1244010434 
 H 	 5.9587565806 	-0.0866694033 	-0.6704369895 
 H 	 3.7264125176 	-3.1268449015 	-0.2660448833 
 O 	 5.5950652529 	-2.6651579761 	-0.8629018749 
 O 	-0.8831962002 	 3.8288149964 	-0.1855370882 
 H 	-1.6477820528 	 3.4334612619 	-0.6367485192 
 H 	-0.5213747839 	 4.4815433308 	-0.7909070752 

 36
TS1-(-60)
 C 	 1.3533715813 	-0.6171045725 	-0.0095049525 
 H 	 0.0674356414 	-0.0434786456 	 1.6635886679 
 H 	 2.1648135969 	-0.4282816836 	 0.7143164944 
 N 	 0.1335842887 	-0.7901908246 	 0.96477277 
 O 	 1.4593088208 	-1.7794281636 	-0.6793710163 
 H 	 1.3279699728 	-2.6023757937 	 0.1761808227 
 O 	 0.9134672934 	-3.1453863635 	 1.1911988721 
 H 	 0.3695868245 	-1.8074944339 	 1.3828185827 
 N 	-1.0982975648 	-0.8368528838 	 0.3115052663 
 C 	-1.9494553475 	 0.2131602521 	 0.4661009097 
 O 	-1.6904564788 	 1.1271406603 	 1.2327773009 
 C 	 1.1526126219 	 0.5955804973 	-0.8813487883 
 C 	 1.4568530559 	 1.8685698131 	-0.4021401718 
 C 	 0.6673215264 	 0.4565671072 	-2.1768554384 
 C 	 1.2649456384 	 2.9952841613 	-1.1992773003 
 H 	 1.8555555516 	 1.9857084458 	 0.6018178481 
 C 	 0.4699981198 	 1.5816502171 	-2.9775643459 
 H 	 0.4596816275 	-0.536967627 	-2.5633235641 
 C 	 0.7683119695 	 2.8556109907 	-2.4850491248 
 H 	 1.5107237789 	 3.9779764002 	-0.8119641646 
 H 	 0.6136200362 	 3.7196976491 	-3.122479428 
 C 	-0.0467734637 	 1.3981153515 	-4.3437733218 
 H 	-0.2350722736 	 0.3448628617 	-4.6304356627 
 O 	-0.2648347617 	 2.2974711405 	-5.1275644529 
 H 	-1.1516184236 	-1.5018316835 	-0.4469108204 
 H 	 1.6296454095 	-3.3904670789 	 1.7816880201 
 C 	-3.2073980579 	 0.1477766635 	-0.3300365739 
 C 	-3.7891654213 	-1.0481081157 	-0.7414277712 
 C 	-3.8407767899 	 1.3431005252 	-0.6556973564 
 C 	-4.9726757493 	-0.9888770845 	-1.4678707474 
 H 	-3.3664215808 	-2.0136584898 	-0.4875295931 
 C 	-5.0146160361 	 1.2888725589 	-1.3943232032 
 H 	-3.4218139255 	 2.291810312 	-0.3422881009 
 H 	-5.4538335075 	-1.9069465369 	-1.7934521803 
 H 	-5.5247405378 	 2.2069434436 	-1.6724250061 
 N 	-5.5798630755 	 0.15005393 	-1.7989126497 

 36
IN1-w
 C 	-5.2430501075 	-1.3450193179 	 1.1015156401 
 C 	-3.9200180758 	-0.959103949 	 0.935647332 
 C 	-3.5840294676 	-0.1775882886 	-0.1682047792 
 C 	-4.6007586186 	 0.174785864 	-1.0497223779 
 C 	-5.8934787459 	-0.2651729196 	-0.7940517862 
 H 	-5.5277135435 	-1.9538072728 	 1.9559865971 
 H 	-3.1656697997 	-1.2604284584 	 1.651966707 
 H 	-4.3774643906 	 0.7820783288 	-1.9187797065 
 H 	-6.7019927204 	-0.0019145482 	-1.4714766078 
 N 	-6.2250687324 	-1.0126098034 	 0.25973063 
 C 	-2.1854035092 	 0.2951816591 	-0.4431258298 
 O 	-1.9570960528 	 0.9969526615 	-1.4589918976 
 N 	-1.2934625818 	-0.0961985059 	 0.4545436257 
 N 	 0.0128323199 	 0.3593416773 	 0.0867019632 
 H 	 0.2519637977 	 0.0398930902 	-0.8609984529 
 H 	 0.063745619 	 1.4047046562 	 0.0531302812 
 H 	-0.138747383 	-1.7230188979 	 1.2153442367 
 C 	 0.9903390593 	-0.2129330429 	 1.0784147213 
 C 	 2.3955592059 	 0.147886554 	 0.6828094962 
 H 	 0.7174571373 	 0.2595056682 	 2.0283057745 
 O 	 0.8147747429 	-1.5818758575 	 1.1017039122 
 C 	 3.1351906327 	-0.6860743969 	-0.1500956627 
 C 	 2.9580328843 	 1.3394716538 	 1.135994786 
 C 	 4.4255718828 	-0.3228646717 	-0.5315676936 
 H 	 2.7110010017 	-1.6249060162 	-0.4931565867 
 C 	 4.2462841632 	 1.7060059662 	 0.7517479025 
 H 	 2.3917690426 	 1.9860416888 	 1.8002373932 
 C 	 4.9807320644 	 0.8783189749 	-0.0810261697 
 C 	 5.1877653279 	-1.2287662902 	-1.4094362771 
 H 	 4.6719992015 	 2.6352115465 	 1.1134538764 
 H 	 5.9871760783 	 1.1431269032 	-0.3870758861 
 H 	 4.6533351375 	-2.1550699474 	-1.6971811975 
 O 	 6.3120310868 	-1.0159543279 	-1.8083333871 
 O 	-0.4388403951 	 3.0329787511 	-0.4968062509 
 H 	-1.0537064618 	 2.5443980136 	-1.0796944308 
 H 	 0.1448477599 	 3.5306646851 	-1.0754375752 

 36
TS2-w
 C 	-5.3149906836 	-1.1477071027 	 0.8577395999 
 C 	-3.9710863348 	-0.9660405713 	 0.5647618886 
 C 	-3.5751674997 	 0.2125533046 	-0.0653517933 
 C 	-4.56003756 	 1.1466986378 	-0.3731206784 
 C 	-5.8792066941 	 0.8663209955 	-0.0382172283 
 H 	-5.6439116235 	-2.0593554558 	 1.349961288 
 H 	-3.2452559553 	-1.7277252602 	 0.8194541272 
 H 	-4.2972526956 	 2.0751307136 	-0.8646817204 
 H 	-6.6620632735 	 1.5840238429 	-0.2701389245 
 N 	-6.2664975965 	-0.2563323521 	 0.567638544 
 C 	-2.1491947166 	 0.5007554218 	-0.4176773596 
 O 	-1.9419130276 	 1.5723781182 	-1.1011999603 
 N 	-1.287534824 	-0.3791292683 	 0.0099103522 
 N 	 0.0748066817 	-0.1546197721 	-0.3711277219 
 H 	 0.2140682638 	-0.5647286386 	-1.2993424004 
 H 	 0.3786036506 	 1.1112536433 	-0.4712766546 
 H 	-0.4573696225 	-2.1829180012 	 0.7679376218 
 C 	 0.9268716566 	-0.9039591013 	 0.5849416273 
 C 	 2.3633437179 	-0.8363191364 	 0.1366188685 
 H 	 0.8026117666 	-0.3889714233 	 1.5447547429 
 O 	 0.5050502116 	-2.2292865651 	 0.6635156223 
 C 	 3.1822253034 	 0.1864485635 	 0.5908518826 
 C 	 2.8714166702 	-1.7796104147 	-0.7617947725 
 C 	 4.5028408846 	 0.2764205595 	 0.1447012517 
 H 	 2.814119659 	 0.9241588601 	 1.2977367451 
 C 	 4.1855965704 	-1.6953936314 	-1.2051543591 
 H 	 2.2325008946 	-2.5878047404 	-1.1007474107 
 C 	 5.002496883 	-0.6661050571 	-0.7543366658 
 C 	 5.3857599453 	 1.3552302928 	 0.6195984376 
 H 	 4.5710023018 	-2.4342481353 	-1.8988159112 
 H 	 6.0319036282 	-0.5926730164 	-1.0931225128 
 H 	 6.4117450348 	 1.3321082193 	 0.2032505919 
 O 	 5.0577768811 	 2.2208020013 	 1.4025363431 
 O 	 0.2794626917 	 2.2850744436 	-0.6313970637 
 H 	-0.8116245715 	 2.0653167204 	-0.9519135661 
 H 	 0.811808382 	 2.5781513053 	-1.3776108313 

 36
IN2-w
 C 	-5.1241324598 	-1.1667894248 	 1.3772891344 
 C 	-3.80850585 	-0.8358217045 	 1.0991836462 
 C 	-3.5432876783 	 0.0792375315 	 0.0774557168 
 C 	-4.6345515291 	 0.6124469939 	-0.6081326159 
 C 	-5.915480258 	 0.2117241655 	-0.2476299315 
 H 	-5.3463327418 	-1.877592592 	 2.1692213738 
 H 	-2.9969278913 	-1.2778133252 	 1.6637105294 
 H 	-4.4904484764 	 1.3263951722 	-1.4090468742 
 H 	-6.77535709 	 0.6189764678 	-0.7738672041 
 N 	-6.1767162235 	-0.6614134705 	 0.7246384271 
 C 	-2.164625468 	 0.4727648077 	-0.2692539618 
 O 	-2.1023166899 	 1.404682782 	-1.2342345893 
 N 	-1.1951987098 	-0.0693056652 	 0.364434659 
 N 	 0.0944927047 	 0.3234282773 	 0.1295058755 
 H 	 0.3119530789 	 0.6449171831 	-0.8143730953 
 H 	 0.0583018088 	-2.2250959074 	 0.0290305451 
 C 	 1.0356330532 	-0.6668597388 	 0.5948989393 
 C 	 2.4386378166 	-0.121986781 	 0.4687928561 
 H 	 0.800178389 	-0.8404710334 	 1.652738735 
 O 	 0.9504393409 	-1.8899423911 	-0.1079047302 
 C 	 3.4056712432 	-0.7669988671 	-0.284537891 
 C 	 2.7691412341 	 1.0634394539 	 1.1360134686 
 C 	 4.6946037977 	-0.2302294298 	-0.3786710126 
 H 	 3.171858289 	-1.6887104302 	-0.8035678643 
 C 	 4.0470884789 	 1.5988647304 	 1.0475365225 
 H 	 2.0119195853 	 1.5675732859 	 1.728124472 
 C 	 5.0143308766 	 0.9526024922 	 0.2865262482 
 C 	 5.732920283 	-0.9002800961 	-1.1765363705 
 H 	 4.2872079381 	 2.5171650083 	 1.5719347511 
 H 	 6.0178651172 	 1.3610502269 	 0.2083207378 
 H 	 6.7147489869 	-0.3868150482 	-1.1817244406 
 O 	 5.5764236365 	-1.9316188162 	-1.7960898127 
 O 	 0.2840422784 	 1.9492303039 	-2.3945072421 
 H 	 0.3240648618 	 1.731939519 	-3.3307197705 
 H 	 0.67727129 	 2.8228050608 	-2.3071376495 
 H 	-1.2014315428 	 1.602850169 	-1.5666424316 

 36
TS3a-w
 C 	 5.3884965216 	-1.5730361558 	-0.7106391847 
 C 	 4.0679016153 	-1.232441797 	-0.4719557048 
 C 	 3.7486143851 	 0.1085086357 	-0.2410545102 
 C 	 4.7931528219 	 1.033653176 	-0.2573453781 
 C 	 6.0836990042 	 0.5826982789 	-0.5047660508 
 H 	 5.6539087798 	-2.6111024865 	-0.8942848541 
 H 	 3.2939316221 	-1.9901045186 	-0.4637341926 
 H 	 4.6055129637 	 2.0858627102 	-0.082910739 
 H 	 6.908248106 	 1.2911890124 	-0.5216133453 
 N 	 6.3963674493 	-0.6933249436 	-0.7304433365 
 C 	 2.3694952493 	 0.5331658328 	 0.0094914621 
 O 	 2.2026739448 	 1.8438952925 	 0.2787417859 
 N 	 1.3902757437 	-0.2950586344 	-0.0481239468 
 N 	 0.1686926522 	 0.296691576 	 0.2279689545 
 H 	 0.0255257574 	 0.5404896853 	 1.6493767223 
 H 	-0.4383867418 	-2.2543677858 	 1.294640852 
 C 	-0.8594816343 	-0.5864683644 	 0.0060110183 
 C 	-2.2161369203 	 0.026594631 	-0.1656371151 
 H 	-0.642038694 	-1.360885744 	-0.7316140384 
 O 	-1.0891157945 	-1.5426132876 	 1.3418117819 
 C 	-3.325187617 	-0.7988625885 	-0.3463264646 
 C 	-2.3956568957 	 1.4076891478 	-0.1876710915 
 C 	-4.5910709032 	-0.2517684118 	-0.5385293622 
 H 	-3.2041001189 	-1.8784296204 	-0.3310248213 
 C 	-3.6637271669 	 1.9602084812 	-0.3720855509 
 H 	-1.5323013006 	 2.0520352168 	-0.0702892307 
 C 	-4.7617513832 	 1.1372763592 	-0.5485210717 
 C 	-5.7342342255 	-1.1590338139 	-0.7302462441 
 H 	-3.7820291378 	 3.0382492244 	-0.3833470591 
 H 	-5.7542008955 	 1.5484100129 	-0.6992815811 
 H 	-5.4800338888 	-2.2370939938 	-0.7082565187 
 O 	-6.8800259411 	-0.8009632806 	-0.9018984176 
 O 	-0.2347590804 	 0.2184207225 	 2.6728555185 
 H 	-0.8717746882 	 0.8254657797 	 3.0652994732 
 H 	-0.7471343597 	-0.76198143 	 2.192780312 
 H 	 1.2372857709 	 1.9729390816 	 0.302999929 

 36
TS3b-w
 C 	 5.4947418749 	-1.4944099189 	-1.0362346164 
 C 	 4.1491252918 	-1.1580705456 	-1.0369019263 
 C 	 3.6656638551 	-0.3246124469 	-0.029119006 
 C 	 4.5674623467 	 0.1234284834 	 0.9322798515 
 C 	 5.8959169584 	-0.2741875417 	 0.841962379 
 H 	 5.8915419007 	-2.1423308467 	-1.813588825 
 H 	 3.4847635858 	-1.5359976746 	-1.8037224119 
 H 	 4.2367469643 	 0.7708657297 	 1.7347470723 
 H 	 6.6148354745 	 0.0657494732 	 1.5831484702 
 N 	 6.3678006042 	-1.0684718273 	-0.1190673434 
 C 	 2.2354099045 	 0.0950725134 	 0.0412424259 
 O 	 1.9199849699 	 0.8288262336 	 1.0566983914 
 N 	 1.4884945723 	-0.3232766073 	-0.9402915366 
 N 	 0.1484866622 	 0.0268003018 	-0.9138778687 
 H 	-0.2039200097 	 0.3263240873 	-1.8120823082 
 H 	-0.7301339817 	 1.3560546138 	 2.0523049417 
 C 	-0.6847190026 	-0.0829106462 	 0.1098102793 
 C 	-2.1334963405 	 0.0036689886 	-0.1471594174 
 H 	-0.363173556 	-0.7506191379 	 0.9023397352 
 O 	-0.373432579 	 1.4677867009 	 1.1626168484 
 C 	-2.9832004453 	-0.897666238 	 0.4889275666 
 C 	-2.6701643352 	 0.9527717306 	-1.0205662861 
 C 	-4.3535002113 	-0.8655320364 	 0.2367248555 
 H 	-2.5819307761 	-1.6341656604 	 1.1797937177 
 C 	-4.0376565999 	 0.9844118971 	-1.2717259698 
 H 	-2.0267465995 	 1.6914570868 	-1.4878892371 
 C 	-4.8808935807 	 0.0768926681 	-0.6486823131 
 C 	-5.2262774483 	-1.8381163768 	 0.9197731858 
 H 	-4.4412280428 	 1.7281797801 	-1.9494329641 
 H 	-5.9499769367 	 0.0904078276 	-0.8313852372 
 H 	-4.7020394775 	-2.5344670823 	 1.6028375153 
 O 	-6.4268535143 	-1.9038901429 	 0.773114832 
 O 	-0.8991626594 	 3.9572771262 	 0.0092708382 
 H 	-1.8030580671 	 4.1947511898 	 0.2270003886 
 H 	-0.7585883546 	 3.0926143676 	 0.4379415886 
 H 	 0.809039553 	 1.1963969306 	 1.1488683838 

 36
IN3a-w
 C 	-4.9562946201 	-2.4159786743 	 0.2482288778 
 C 	-3.6943766798 	-1.857460847 	 0.1146512381 
 C 	-3.5883482908 	-0.4827252139 	-0.0977661194 
 C 	-4.7666788089 	 0.2579674129 	-0.1672940161 
 C 	-5.9807075897 	-0.4019045419 	-0.0206730792 
 H 	-5.0602697623 	-3.484982636 	 0.414698108 
 H 	-2.8058766509 	-2.4731621947 	 0.1732218046 
 H 	-4.7397052729 	 1.327788255 	-0.330719104 
 H 	-6.9104010288 	 0.1590210196 	-0.0709241574 
 N 	-6.0914657162 	-1.7142197476 	 0.1844235067 
 C 	-2.2699788724 	 0.1794346471 	-0.2483691713 
 O 	-2.355879423 	 1.4655145873 	-0.5211351607 
 N 	-1.219348369 	-0.560986409 	-0.1081277674 
 N 	-0.0046199774 	 0.0529889055 	-0.304976221 
 H 	-0.0633985579 	 3.404832673 	 0.3756454528 
 C 	 0.9822117177 	-0.7462895336 	-0.1191145373 
 C 	 2.3738716759 	-0.3546258533 	-0.3141102852 
 H 	 0.7879686632 	-1.7717225042 	 0.2058809871 
 O 	-0.1755293562 	 2.8565790297 	-0.4266771415 
 C 	 3.3722787185 	-1.1772923375 	 0.2031511367 
 C 	 2.7456059265 	 0.8018130382 	-1.0209380125 
 C 	 4.7171782476 	-0.8394569149 	 0.0483730539 
 H 	 3.1154055328 	-2.086600713 	 0.738049045 
 C 	 4.0806892794 	 1.1373807036 	-1.1780477221 
 H 	 1.9801639128 	 1.4266660019 	-1.4675796458 
 C 	 5.0708465753 	 0.320828521 	-0.639797499 
 C 	 5.7784816746 	-1.6996969268 	 0.6006549419 
 H 	 4.3518349723 	 2.030697254 	-1.7293529564 
 H 	 6.1194286641 	 0.5765342857 	-0.7613576375 
 H 	 6.809525131 	-1.3386174612 	 0.4193649944 
 O 	 5.583470068 	-2.7284388562 	 1.2109621139 
 O 	 0.1444642217 	 4.4187306515 	 1.8175527055 
 H 	 0.5278448773 	 5.2910348391 	 1.6897163173 
 H 	-0.631460591 	 4.5626458401 	 2.3666119966 
 H 	 0.2926485601 	 2.0193441673 	-0.2697317528 
 H 	-1.4907358517 	 1.9782205328 	-0.4989842939 

 36
TSeq-w
 C 	-4.95901123 	-2.3794931615 	 0.3282754008 
 C 	-3.703583617 	-1.8001207638 	 0.2176092053 
 C 	-3.6184892711 	-0.4332974707 	-0.0450402482 
 C 	-4.8065871055 	 0.280420706 	-0.182486821 
 C 	-6.0121360923 	-0.3977780581 	-0.0524301388 
 H 	-5.0483724624 	-3.4432510041 	 0.5323827017 
 H 	-2.8069516454 	-2.3956888346 	 0.3324731794 
 H 	-4.7904149827 	 1.3435498706 	-0.3866959011 
 H 	-6.9504575979 	 0.1409301124 	-0.1559752873 
 N 	-6.1037772361 	-1.7038855096 	 0.1982643976 
 C 	-2.3117416737 	 0.265437085 	-0.1785898303 
 O 	-2.3921330042 	 1.5358257141 	-0.4198992032 
 N 	-1.257335975 	-0.490927286 	-0.0320373479 
 N 	-0.0327846439 	 0.1073724222 	-0.1370423223 
 H 	 0.0337668297 	 1.2752788446 	-0.4106218329 
 H 	-0.001258318 	 2.7594248006 	-1.5624846216 
 C 	 0.990713914 	-0.659136025 	 0.0203484658 
 C 	 2.3754293205 	-0.2349345605 	-0.0331071992 
 H 	 0.7857913324 	-1.7118299984 	 0.2072064616 
 O 	-0.2090922549 	 2.5219816086 	-0.6538427922 
 C 	 3.3468567001 	-1.2332934494 	 0.047608712 
 C 	 2.7805130163 	 1.1080030962 	-0.1489111139 
 C 	 4.7003285167 	-0.9046666592 	-0.0005457598 
 H 	 3.0606260533 	-2.2758311594 	 0.1457278197 
 C 	 4.1255822015 	 1.4318021466 	-0.1947668158 
 H 	 2.0398934129 	 1.89825573 	-0.1984942117 
 C 	 5.0884097682 	 0.4287543215 	-0.1227009658 
 C 	 5.7328182784 	-1.9552857477 	 0.0798573202 
 H 	 4.4267276488 	 2.4693195518 	-0.2832074523 
 H 	 6.1444085128 	 0.6801600876 	-0.1580382662 
 H 	 6.7754534671 	-1.5864117679 	 0.0316399949 
 O 	 5.4987806693 	-3.1383370317 	 0.1901556102 
 O 	 0.2990559164 	 4.5476867304 	 1.1487562129 
 H 	 1.1741503795 	 4.384124811 	 1.5063867382 
 H 	 0.151206688 	 3.8254516165 	 0.5054009325 
 H 	-1.4319555158 	 2.0708232319 	-0.5627470214 

 36
IN3b-w
 C 	-5.3120066251 	-2.2044137627 	 0.3000821651 
 C 	-3.9944197238 	-1.7752014977 	 0.217280794 
 C 	-3.7449488532 	-0.4248744709 	-0.022453118 
 C 	-4.8382686063 	 0.4247105702 	-0.166499139 
 C 	-6.1174716592 	-0.1064132541 	-0.0660892326 
 H 	-5.5302043349 	-3.25288404 	 0.4862829735 
 H 	-3.1774772328 	-2.4756806127 	 0.3364379316 
 H 	-4.6852021237 	 1.4807109147 	-0.3538084009 
 H 	-6.9849309129 	 0.5394329749 	-0.1756658689 
 N 	-6.3664462559 	-1.3968979954 	 0.1629824688 
 C 	-2.3637706721 	 0.140355281 	-0.1310661869 
 O 	-2.2200875497 	 1.363751919 	-0.3450824592 
 N 	-1.3957124007 	-0.7701158169 	 0.0224862597 
 N 	-0.1605922998 	-0.2441883338 	-0.0884264612 
 H 	-0.0817087222 	 0.7591723357 	-0.305699631 
 H 	 0.0297893511 	 3.11586695 	-1.6693916776 
 C 	 0.9032874806 	-0.9661424967 	 0.0577123331 
 C 	 2.2641127983 	-0.4946400428 	-0.0435471112 
 H 	 0.7224405912 	-2.0141569381 	 0.2745650603 
 O 	-0.0494079492 	 2.8232186354 	-0.7571337224 
 C 	 3.2786209001 	-1.4462151834 	 0.117738196 
 C 	 2.6177664024 	 0.8425005391 	-0.2872213989 
 C 	 4.6155836502 	-1.0735771474 	 0.0333884123 
 H 	 3.0211967531 	-2.4844340568 	 0.3088865139 
 C 	 3.9538246669 	 1.2087853477 	-0.3698810867 
 H 	 1.8532214337 	 1.6031123917 	-0.41376535 
 C 	 4.9544353146 	 0.2593195123 	-0.2114488619 
 C 	 5.6579701955 	-2.103684896 	 0.2060820597 
 H 	 4.2127117164 	 2.2445388837 	-0.5583884072 
 H 	 6.0014934041 	 0.5355515786 	-0.2740949426 
 H 	 5.2762899258 	-3.1257326449 	 0.3943065813 
 O 	 6.8479572994 	-1.8873120246 	 0.1528479343 
 O 	 0.7417258205 	 4.6513342128 	 1.2086389964 
 H 	 1.5143136244 	 4.255541886 	 1.6172499152 
 H 	 0.4711438152 	 4.0154244402 	 0.5224035414 
 H 	-0.9512032218 	 2.4407638421 	-0.6668910805 

 36
IN3c-w
 C 	-2.2291875315 	 1.2154726706 	-0.0243757017 
 H 	-1.3635311542 	 2.1128067831 	 1.6249666632 
 H 	-3.1468299892 	 1.6599296533 	 0.3880107079 
 N 	-1.1573799226 	 1.9694122275 	 0.6422044843 
 O 	-2.1463074519 	 1.3832271535 	-1.4019358947 
 H 	-2.0187206292 	 2.3388394264 	-1.5836661311 
 O 	-1.4263428592 	 3.9924136175 	-1.8588495564 
 H 	-0.6150200879 	 3.8276329508 	-1.3368941094 
 N 	 0.1065433125 	 1.4242002549 	 0.5046051457 
 C 	 1.0731551433 	 2.068342413 	-0.1801629057 
 O 	 0.9342498338 	 3.164412254 	-0.7143162654 
 C 	-2.2203418636 	-0.2658639496 	 0.2962085834 
 C 	-2.7688380139 	-0.7118179672 	 1.5035616889 
 C 	-1.6378853096 	-1.1878184181 	-0.5613926978 
 C 	-2.7326750396 	-2.0560325915 	 1.8528854667 
 H 	-3.2366184651 	 0.0022505743 	 2.1761356233 
 C 	-1.5955920091 	-2.5418095635 	-0.2141606649 
 H 	-1.223457105 	-0.8644658491 	-1.5094778782 
 C 	-2.1434609097 	-2.9751431685 	 0.9934097985 
 H 	-3.1684898484 	-2.3846125543 	 2.7898930167 
 H 	-2.1105747118 	-4.0294369201 	 1.2529860341 
 C 	-0.9815176274 	-3.5322433162 	-1.113333119 
 H 	-1.0091710462 	-4.5751416298 	-0.7404617001 
 O 	-0.4739056495 	-3.2761638875 	-2.1848170839 
 H 	 0.3241637731 	 0.5519957829 	 0.9711955188 
 H 	-1.9102767792 	 4.6686136017 	-1.3782883989 
 C 	 2.3864325298 	 1.3508783482 	-0.2410043983 
 C 	 2.4954926732 	-0.0351726263 	-0.3150457707 
 C 	 3.5546201696 	 2.1069584801 	-0.261489435 
 C 	 3.7651646136 	-0.5961824776 	-0.3951358335 
 H 	 1.6246460723 	-0.6808681591 	-0.3448455095 
 C 	 4.7727575576 	 1.4457029329 	-0.3293404197 
 H 	 3.5101459364 	 3.1887720706 	-0.2210331403 
 H 	 3.876065286 	-1.6748529449 	-0.4657957486 
 H 	 5.6996867992 	 2.0127608992 	-0.3328861359 
 N 	 4.8899567936 	 0.1178527387 	-0.3961173929 

 36
TS4a-w
 C 	-5.009457787 	-1.9693541075 	-0.4922218779 
 C 	-3.713230718 	-1.4716024819 	-0.4751356999 
 C 	-3.5260424733 	-0.092232399 	-0.3970901302 
 C 	-4.6590978738 	 0.7162829779 	-0.3482082258 
 C 	-5.9119193256 	 0.1182439551 	-0.3737828535 
 H 	-5.1787942437 	-3.0414571928 	-0.5526141872 
 H 	-2.8629250001 	-2.1402283354 	-0.5267676916 
 H 	-4.5553124052 	 1.7932770863 	-0.2905302606 
 H 	-6.808970127 	 0.7310753437 	-0.3354145933 
 N 	-6.1001628571 	-1.201139449 	-0.4429696544 
 C 	-2.1682586727 	 0.5417886231 	-0.3797120169 
 O 	-2.0804921367 	 1.7871451133 	-0.4882404627 
 N 	-1.156698973 	-0.3182516106 	-0.1719822132 
 N 	 0.0749792318 	 0.2406416844 	-0.4091621613 
 H 	-1.1711667802 	-0.4974653275 	 1.4419761464 
 C 	 1.0695201301 	-0.499128153 	-0.0845272242 
 C 	 2.4501235782 	-0.0762307543 	-0.3048248248 
 H 	 0.9135335013 	-1.487051599 	 0.3625182803 
 O 	-1.006500519 	-0.1385895864 	 2.3994681873 
 C 	 3.490989295 	-0.9350152251 	 0.0552787675 
 C 	 2.7741686943 	 1.1655571754 	-0.8688532471 
 C 	 4.8210261254 	-0.5661400241 	-0.1430914594 
 H 	 3.2645185727 	-1.9035429281 	 0.4948573525 
 C 	 4.0988654473 	 1.5338330405 	-1.0689995776 
 H 	 1.9707193062 	 1.8376665705 	-1.1493213772 
 C 	 5.1277257476 	 0.6741457268 	-0.708176419 
 C 	 5.8841754019 	-1.5040540729 	 0.2527359665 
 H 	 4.3272783953 	 2.4990430208 	-1.5082627302 
 H 	 6.1667452396 	 0.9477951924 	-0.856839956 
 H 	 5.5237740081 	-2.4562969572 	 0.6895291969 
 O 	 7.0724837999 	-1.2953202382 	 0.1300680982 
 O 	-0.8954820097 	 2.2063482228 	 1.8094345289 
 H 	-0.944731279 	 0.9720135004 	 2.2235887936 
 H 	 0.0029227477 	 2.553333562 	 1.8013997729 
 H 	-1.7504840988 	-0.3738040932 	 2.9675602451 
 H 	-1.2300159423 	 2.2083737399 	 0.8623365081 

 36
TS4b-w
 C 	 5.4072082267 	 0.9509711118 	 0.4406223275 
 C 	 4.0292683955 	 0.7670218399 	 0.4596712379 
 C 	 3.5155202555 	-0.4333510498 	-0.0250358831 
 C 	 4.4113393729 	-1.3878839796 	-0.5002916169 
 C 	 5.768084189 	-1.0981957676 	-0.4834328745 
 H 	 5.8328781954 	 1.8762356177 	 0.8199876573 
 H 	 3.3881407016 	 1.5529608258 	 0.8420330925 
 H 	 4.0488829462 	-2.3374904396 	-0.8752135798 
 H 	 6.4843463876 	-1.8246163197 	-0.8579656047 
 N 	 6.2720593758 	 0.047836825 	-0.0211777389 
 C 	 2.0582303146 	-0.7877737377 	-0.0314776891 
 O 	 1.7014262728 	-1.9584635192 	-0.1130921151 
 N 	 1.2143423939 	 0.2721115006 	 0.0541938769 
 N 	-0.1392052558 	 0.1578990985 	 0.0709699849 
 H 	-0.5886099767 	 1.1870412759 	 0.135536441 
 H 	 1.8627594316 	 3.1489686488 	-0.8115812783 
 C 	-0.8485899502 	-0.9220797373 	 0.0686754857 
 C 	-2.3011947427 	-0.9176025414 	 0.0765731923 
 H 	-0.3288285402 	-1.8713665006 	 0.060873723 
 O 	 1.5376269382 	 2.7643404532 	 0.0056395812 
 C 	-3.0888128569 	 0.2311954285 	-0.0741455049 
 C 	-2.9342268953 	-2.1584204669 	 0.2275749647 
 C 	-4.4739967821 	 0.1287421273 	-0.0586444048 
 H 	-2.6303326469 	 1.2070905967 	-0.2108123362 
 C 	-4.3215780705 	-2.256333087 	 0.246052461 
 H 	-2.3299971764 	-3.0536166139 	 0.3346463748 
 C 	-5.093978088 	-1.1161748369 	 0.1043477979 
 C 	-5.2756614506 	 1.3566660008 	-0.2236279348 
 H 	-4.7915931753 	-3.2254409512 	 0.3679047235 
 H 	-6.177369959 	-1.1688064895 	 0.111913227 
 H 	-4.6844352883 	 2.2838239099 	-0.3532992792 
 O 	-6.486093382 	 1.3892604971 	-0.2226622203 
 H 	 1.5088757818 	 1.3728279923 	-0.0065782703 
 O 	-0.8437639766 	 2.5984277447 	 0.148967809 
 H 	 0.2814619637 	 2.8377697445 	 0.074009306 
 H 	-1.1808769291 	 2.9425667987 	 0.9801590668 

 36
TS4c-w
 C 	-0.6952611129 	-0.5822441472 	-0.3856510674 
 H 	-0.2230568973 	-0.5778363759 	-1.3717180483 
 N 	-0.1134865669 	 0.2747659186 	 0.5395090382 
 H 	-0.3686810069 	-0.4002073849 	 1.7086235727 
 O 	-0.7163166246 	-1.3027107828 	 2.3293493736 
 H 	-0.6259997768 	-1.9637319341 	 1.1549568486 
 O 	-0.4747403798 	-2.0859129431 	 0.0645477083 
 H 	 0.5326695451 	-2.1249874759 	-0.0099181029 
 H 	-0.0287404104 	-1.5510666652 	 2.954031169 
 N 	 1.237972924 	 0.5223999245 	 0.299489158 
 C 	-2.1917414928 	-0.4427148312 	-0.4839711796 
 C 	-2.8424757523 	 0.653943286 	 0.0689031155 
 C 	-2.9405350123 	-1.3936822992 	-1.1795451261 
 C 	-4.225772562 	 0.7918893152 	-0.0591298033 
 H 	-2.2616252555 	 1.4025161149 	 0.5980920906 
 C 	-4.3196035139 	-1.2561147144 	-1.3145091924 
 H 	-2.4406043876 	-2.2526709513 	-1.6142120863 
 C 	-4.9672568749 	-0.1666448586 	-0.7535843572 
 H 	-4.8834808182 	-2.0050837474 	-1.8598233766 
 H 	-6.0408848747 	-0.0428255608 	-0.8470670636 
 C 	 2.1998567322 	-0.3673637972 	 0.0403096648 
 O 	 2.0104799987 	-1.5940324229 	-0.0823753364 
 C 	 3.579063724 	 0.1851715102 	-0.1053192473 
 C 	 4.6557253549 	-0.627433459 	 0.2405972437 
 C 	 3.8493993739 	 1.4635202083 	-0.5883432315 
 C 	 5.9408536267 	-0.1193417254 	 0.1154421977 
 H 	 4.4884332464 	-1.6341272254 	 0.6041620553 
 C 	 5.1749622497 	 1.8704680234 	-0.6833607191 
 H 	 3.0636509298 	 2.1330672286 	-0.9201474944 
 H 	 6.7958141776 	-0.7309290349 	 0.3909321433 
 H 	 5.4095038498 	 2.8604448307 	-1.0651361367 
 N 	 6.2107103955 	 1.1070335989 	-0.3366192925 
 C 	-4.8775176223 	 1.9647502241 	 0.5450391156 
 H 	-4.1897108874 	 2.6602482481 	 1.0650705535 
 O 	-6.0678886909 	 2.1943867183 	 0.5032134571 
 H 	 1.5090343923 	 1.4802351869 	 0.4668863559 

 36
PR-w
 C 	 0.7004433471 	-1.4290549901 	 0.1151548572 
 H 	 0.2632714116 	-2.4084056984 	 0.3335660952 
 N 	-0.0485331971 	-0.4101727222 	-0.083728944 
 H 	 0.4141841672 	 1.5187527546 	-0.1139209917 
 O 	 0.7692814152 	 2.4258825357 	-0.0707996345 
 H 	 1.7614428489 	 2.8153443265 	 1.3711203501 
 O 	 2.3513365815 	 3.0362282623 	 2.1174485974 
 H 	 1.8917413761 	 2.7157737589 	 2.8962024993 
 H 	-0.0064678864 	 2.967214341 	-0.2414447922 
 N 	-1.383379413 	-0.631229285 	-0.0276948748 
 C 	 2.1578599788 	-1.369287821 	 0.075075906 
 C 	 2.8641544223 	-0.2493083228 	-0.3634863445 
 C 	 2.8704272333 	-2.5061962264 	 0.4854459872 
 C 	 4.2567405194 	-0.2661744896 	-0.3745464431 
 H 	 2.3483523659 	 0.6401676783 	-0.7066736205 
 C 	 4.2584479665 	-2.5220866814 	 0.477151706 
 H 	 2.324590163 	-3.384463734 	 0.8167899876 
 C 	 4.9551079975 	-1.4004422991 	 0.0489160106 
 H 	 4.7922061971 	-3.4080212153 	 0.8016751426 
 H 	 6.0411079936 	-1.3995345542 	 0.0344041149 
 C 	-2.2720511096 	 0.3720261524 	-0.2750543239 
 O 	-1.9384862359 	 1.5038662006 	-0.5817356222 
 C 	-3.7092452868 	-0.0248356171 	-0.1528342781 
 C 	-4.6433444153 	 0.6504447321 	-0.9331484442 
 C 	-4.1666712822 	-1.0048865229 	 0.7245174947 
 C 	-5.9813978618 	 0.3012365148 	-0.8189780085 
 H 	-4.3266311306 	 1.4284519527 	-1.6174603673 
 C 	-5.5310315857 	-1.2679390296 	 0.769982939 
 H 	-3.5007879615 	-1.5423339756 	 1.390692813 
 H 	-6.7284746123 	 0.8043853511 	-1.4267321981 
 H 	-5.9136395754 	-2.0205385809 	 1.4539137193 
 N 	-6.4304911029 	-0.6395670966 	 0.0142962257 
 C 	 5.0184331064 	 0.9071775546 	-0.8417936855 
 H 	 6.1189913009 	 0.7907744951 	-0.8006958521 
 O 	 4.5219634378 	 1.9353913782 	-1.2469921517 
 H 	-1.7204591733 	-1.5763281265 	 0.121766131 

