 33
RE
 C 	-4.3498447338 	 0.9059962929 	 1.2690194663 
 C 	-3.3860925426 	 0.4281704043 	 0.3880847498 
 C 	-3.7979303561 	-0.0312143446 	-0.8616181192 
 C 	-5.1567091367 	 0.0152433938 	-1.1567037196 
 C 	-6.0335879427 	 0.5123959103 	-0.2022490287 
 H 	-4.0538427252 	 1.2699685468 	 2.2500389891 
 H 	-2.3473168244 	 0.4280376088 	 0.7003058802 
 H 	-5.5024211769 	-0.3361783228 	-2.1219582616 
 H 	-7.0998009752 	 0.5584386078 	-0.4102813394 
 N 	-5.6511009703 	 0.953971506 	 0.9949990536 
 C 	-2.8832428593 	-0.5762270013 	-1.921915723 
 O 	-3.3096565126 	-0.9628928745 	-2.998137752 
 N 	-1.5638985949 	-0.6147452847 	-1.6186955273 
 N 	-0.6243657549 	-1.1010247265 	-2.5297425943 
 H 	-0.7120316511 	-0.5630211702 	-3.3888737938 
 H 	-0.8915162406 	-2.0502844432 	-2.780259844 
 H 	-1.1748599439 	-0.301606031 	-0.7374575231 
 C 	 1.286489789 	-0.2027822767 	 0.232624587 
 C 	 2.5234640215 	-0.03452145 	 1.0102006301 
 H 	 1.40340704 	-0.631035024 	-0.7814542108 
 O 	 0.1825682649 	 0.0970074605 	 0.6404458349 
 C 	 3.7417565125 	-0.4111416018 	 0.4480166684 
 C 	 2.4900161211 	 0.4972546589 	 2.3024389752 
 C 	 4.9214427606 	-0.2586851715 	 1.1699551374 
 H 	 3.7697382385 	-0.8253936284 	-0.5580831686 
 C 	 3.6659408171 	 0.6500285008 	 3.02404415 
 H 	 1.5306875608 	 0.7838859605 	 2.7207828005 
 C 	 4.8787097601 	 0.2736320763 	 2.4607860522 
 C 	 6.2113259802 	-0.6606685542 	 0.5668151293 
 H 	 3.6380238311 	 1.0628340804 	 4.026601586 
 H 	 5.8116773852 	 0.3830984303 	 3.0045432311 
 H 	 6.1346841175 	-1.0717626305 	-0.4624912761 
 O 	 7.2784467509 	-0.5646047024 	 1.1174190502 

 33
TS1
 C 	-4.9974047136 	-1.5250825281 	 0.342859717 
 C 	-3.6981112033 	-1.0425659859 	 0.4434172961 
 C 	-3.4730831245 	 0.3068643248 	 0.1851787952 
 C 	-4.5598562754 	 1.1060984429 	-0.1546358974 
 C 	-5.8159508237 	 0.5189623017 	-0.227457091 
 H 	-5.2063809842 	-2.5736743997 	 0.5397950962 
 H 	-2.8871591041 	-1.7023054222 	 0.7286391949 
 H 	-4.411877161 	 2.160952465 	-0.3546081555 
 H 	-6.6847149796 	 1.1160915937 	-0.4930986105 
 N 	-6.044027284 	-0.7711199329 	 0.014022218 
 C 	-2.1228379522 	 0.9319386513 	 0.258139215 
 O 	-1.9582347678 	 2.1427486636 	 0.171594906 
 N 	-1.084944136 	 0.0523576996 	 0.4479029985 
 N 	 0.1422960461 	 0.7065441339 	 0.3297421234 
 H 	 0.6993060076 	 0.6100680687 	 1.176024134 
 H 	-0.0359654389 	 1.7026824148 	 0.128097664 
 H 	-0.8283583302 	-0.7836925256 	-0.4149276605 
 C 	 0.9103497342 	-0.1419075342 	-0.9790105096 
 C 	 2.2733513489 	-0.4979960987 	-0.4519757921 
 H 	 0.9646083576 	 0.6701448453 	-1.7235955922 
 O 	 0.0735660005 	-1.1086541425 	-1.2232437196 
 C 	 3.277121063 	 0.4579909231 	-0.3828355188 
 C 	 2.5319843041 	-1.8036454748 	-0.0280260421 
 C 	 4.5325339519 	 0.1203726497 	 0.1255299137 
 H 	 3.1171919199 	 1.4766373891 	-0.7292415557 
 C 	 3.7813981805 	-2.1451780069 	 0.4728011846 
 H 	 1.7384771323 	-2.5379195776 	-0.1200602854 
 C 	 4.7817277642 	-1.1831345135 	 0.5523490692 
 C 	 5.6009870912 	 1.1375451739 	 0.2060389297 
 H 	 3.9774026156 	-3.1627511684 	 0.7934568251 
 H 	 5.7638378508 	-1.4413874846 	 0.939540272 
 H 	 6.5685683223 	 0.764637779 	 0.6048388953 
 O 	 5.4716645877 	 2.2909072756 	-0.1223220175 

 33
IN1
 C 	-5.4332580239 	 1.208044851 	 0.0286746419 
 C 	-4.0666685504 	 1.0343846866 	-0.1461209354 
 C 	-3.5847642008 	-0.2530090281 	-0.367788133 
 C 	-4.4989698638 	-1.2999561299 	-0.4065286833 
 C 	-5.8453433776 	-1.0136315453 	-0.2173982355 
 H 	-5.8395725707 	 2.2018655168 	 0.2016654992 
 H 	-3.3887194221 	 1.8790042684 	-0.1188214551 
 H 	-4.1504648588 	-2.3108066506 	-0.5835609619 
 H 	-6.5828743577 	-1.8124265661 	-0.2408960916 
 N 	-6.3183834386 	 0.2123920326 	-0.002036146 
 C 	-2.1366376409 	-0.5484165011 	-0.5679860845 
 O 	-1.7533640034 	-1.705453387 	-0.8419843666 
 N 	-1.308811068 	 0.5023089191 	-0.4403000383 
 N 	 0.0047615647 	-0.017791613 	-0.6545589957 
 H 	 0.4743615934 	 0.5081003164 	-1.3934421656 
 H 	-0.1618601833 	-1.0236942866 	-0.9337813995 
 H 	-0.2061954239 	 1.6153982993 	 1.0093453455 
 C 	 0.8122591918 	 0.0795880487 	 0.6159856567 
 C 	 2.2322382819 	-0.3336680722 	 0.350877071 
 H 	 0.3148598576 	-0.6252215383 	 1.2949199529 
 O 	 0.7356935294 	 1.3817570947 	 1.0576406031 
 C 	 3.2376968499 	 0.6160643307 	 0.2030344199 
 C 	 2.5402507709 	-1.6867759093 	 0.2163487542 
 C 	 4.5395529052 	 0.2122935678 	-0.0850495027 
 H 	 3.0028259592 	 1.6684463632 	 0.3317023414 
 C 	 3.840038687 	-2.0901840356 	-0.0765208293 
 H 	 1.7618564568 	-2.4343724148 	 0.3490468335 
 C 	 4.84031645 	-1.1432923858 	-0.2286786088 
 C 	 5.6003270559 	 1.2340666811 	-0.2306774802 
 H 	 4.066728622 	-3.1460414303 	-0.1763678147 
 H 	 5.8631219685 	-1.4289058282 	-0.4512985573 
 H 	 5.2602069871 	 2.2807717509 	-0.0802527234 
 O 	 6.7507898924 	 0.988080365 	-0.4913681306 

 33
TS2
 C 	 5.5320553616 	-1.3233402365 	 0.0200036184 
 C 	 4.159021658 	-1.1824768872 	-0.1251314105 
 C 	 3.6288478258 	 0.104248896 	-0.1767092938 
 C 	 4.5000408353 	 1.1843776341 	-0.0842016069 
 C 	 5.8582640699 	 0.9271424835 	 0.0598400063 
 H 	 5.9779148116 	-2.3140520593 	 0.0627832239 
 H 	 3.5111792556 	-2.0475056633 	-0.2022408079 
 H 	 4.1170817767 	 2.1972061242 	-0.1256741199 
 H 	 6.564966915 	 1.7499324263 	 0.1359012514 
 N 	 6.377630675 	-0.2971416462 	 0.1130618842 
 C 	 2.1782885803 	 0.3418266558 	-0.3283579133 
 O 	 1.7215017601 	 1.5330358279 	-0.4326916003 
 N 	 1.3541906195 	-0.6930233527 	-0.35884642 
 N 	 0.0589558705 	-0.0831495787 	-0.4998332111 
 H 	-0.3765296686 	-0.4068074452 	-1.3630320986 
 H 	 0.5250585244 	 1.0539635231 	-0.5280241948 
 H 	 0.0793885353 	-2.1232220763 	 0.7389079677 
 C 	-0.7997329898 	-0.4457171372 	 0.653062686 
 C 	-2.1842758004 	 0.1105605326 	 0.4490834772 
 H 	-0.3199392355 	 0.0279255278 	 1.5204012531 
 O 	-0.840143654 	-1.8262009189 	 0.7865087931 
 C 	-3.2541940502 	-0.7228538666 	 0.1440804797 
 C 	-2.3940873245 	 1.4855314417 	 0.5439586645 
 C 	-4.5210102124 	-0.1826140693 	-0.0713981727 
 H 	-3.0963204894 	-1.7955398518 	 0.0887179598 
 C 	-3.6578115594 	 2.0266451179 	 0.3257184142 
 H 	-1.5650491791 	 2.1418597292 	 0.7963237677 
 C 	-4.7228222909 	 1.1954318053 	 0.0166374121 
 C 	-5.6479480577 	-1.0860204596 	-0.3891040628 
 H 	-3.8057807875 	 3.0982426194 	 0.4046269171 
 H 	-5.7195354552 	 1.588589496 	-0.1542283863 
 H 	-5.3821747698 	-2.1642640676 	-0.4213796668 
 O 	-6.7769445503 	-0.7208995246 	-0.6024138107 

 33
IN2
 C 	-5.443646508 	 1.4259804725 	 0.1644919023 
 C 	-4.08800838 	 1.1612505551 	 0.0393058752 
 C 	-3.6868639844 	-0.1561573989 	-0.1720233798 
 C 	-4.6675432312 	-1.1404252161 	-0.2529032568 
 C 	-5.9976939175 	-0.7607979934 	-0.1128713384 
 H 	-5.7871722714 	 2.4440166294 	 0.3301710407 
 H 	-3.3532026391 	 1.9546621109 	 0.0993707342 
 H 	-4.3992740734 	-2.1765685556 	-0.419097113 
 H 	-6.7853661006 	-1.5080260395 	-0.169774691 
 N 	-6.3928294524 	 0.4925196672 	 0.0922724241 
 C 	-2.2606286991 	-0.5036176652 	-0.30517929 
 O 	-2.0041647072 	-1.7735556512 	-0.596770679 
 N 	-1.3449734747 	 0.3836839311 	-0.1395571865 
 N 	-0.0479381304 	-0.1990966018 	-0.3191308303 
 H 	 0.2851033598 	 0.1048970126 	-1.235274458 
 H 	-0.0848344625 	 2.0391144372 	 0.6220428138 
 C 	 0.8518252373 	 0.384692428 	 0.6748267336 
 C 	 2.2520957839 	-0.1277690574 	 0.4414925582 
 H 	 0.4880929223 	 0.037094678 	 1.6516510946 
 O 	 0.8461069071 	 1.7850225248 	 0.6289509894 
 C 	 2.5118519124 	-1.4870528844 	 0.5553164926 
 C 	 3.2909218474 	 0.7427562803 	 0.109011159 
 C 	 3.7970446892 	-1.9784276413 	 0.3301396682 
 H 	 1.7275996272 	-2.1894476605 	 0.8209829851 
 C 	 4.5751613359 	 0.2563286385 	-0.1139569243 
 H 	 3.0801604738 	 1.8030516751 	 0.0343486617 
 C 	 4.830164048 	-1.103046639 	-0.0056176935 
 C 	 4.0722262763 	-3.4240677127 	 0.4472738519 
 H 	 5.3746331833 	 0.9434239877 	-0.3698560723 
 H 	 5.8300365538 	-1.4929419442 	-0.1771051542 
 H 	 5.1297006691 	-3.7100982812 	 0.2592116432 
 O 	 3.2476324936 	-4.2613297685 	 0.7211332392 
 H 	-1.0227734584 	-1.8217251974 	-0.5659531498 

 33
TS3a
 C 	-5.3530794063 	-0.8825853161 	-1.0883340184 
 C 	-4.0117499095 	-0.8586755749 	-0.7420942632 
 C 	-3.531987623 	 0.2231575074 	-0.0025833418 
 C 	-4.4360164078 	 1.2221840112 	 0.3525491387 
 C 	-5.7606668924 	 1.0937386076 	-0.0487700619 
 H 	-5.7506645776 	-1.7141898905 	-1.6653314446 
 H 	-3.3411443543 	-1.6577947749 	-1.0340023304 
 H 	-4.1114020215 	 2.0805696127 	 0.9279118416 
 H 	-6.4842375175 	 1.8613683884 	 0.2160066616 
 N 	-6.2281973658 	 0.0687615046 	-0.7559586104 
 C 	-2.1208555197 	 0.3096856692 	 0.3891897656 
 O 	-1.7877394473 	 1.3791388078 	 1.1322335591 
 N 	-1.2734039549 	-0.5816897584 	 0.0272390945 
 N 	 0.0093218331 	-0.308639252 	 0.5046910556 
 H 	 0.2701421585 	-1.0730655343 	 1.6106081963 
 H 	 1.7507665419 	-2.0566293462 	 2.0116849761 
 C 	 0.9111559085 	-1.2472816399 	 0.0533706919 
 C 	 2.3242346274 	-0.8511325875 	-0.1726629893 
 H 	 0.5178624796 	-2.0049561651 	-0.6243584865 
 O 	 0.8980013569 	-2.0877041308 	 1.5555985753 
 C 	 2.7557676646 	 0.448333826 	 0.0839626563 
 C 	 3.2334340486 	-1.7835351241 	-0.6775534877 
 C 	 4.0834875812 	 0.8018923087 	-0.1381081829 
 H 	 2.037674522 	 1.1810635033 	 0.4397924463 
 C 	 4.5597930801 	-1.430123794 	-0.9043217146 
 H 	 2.8980751857 	-2.7937496144 	-0.8954928099 
 C 	 4.988632449 	-0.1403235922 	-0.631558208 
 C 	 4.5231822571 	 2.1875374418 	 0.1394251925 
 H 	 5.2536095722 	-2.1638108963 	-1.3002428971 
 H 	 6.0159691392 	 0.1644395805 	-0.8021176149 
 H 	 3.7214157468 	 2.8649267865 	 0.5029189916 
 O 	 5.6516809856 	 2.5847903917 	-0.0046668264 
 H 	-0.82080414 	 1.3188390444 	 1.2252134452 

 33
TS3b
 C 	 5.5000186043 	-1.5324492648 	-0.9295958351 
 C 	 4.1472736491 	-1.2235661862 	-0.9454262344 
 C 	 3.66244924 	-0.304589954 	-0.0170077048 
 C 	 4.5664796514 	 0.2534960842 	 0.8813286211 
 C 	 5.9009723548 	-0.1278325304 	 0.8086802871 
 H 	 5.9038858963 	-2.2463091823 	-1.6438066182 
 H 	 3.4742992097 	-1.681870524 	-1.6596030127 
 H 	 4.2237611807 	 0.9712865576 	 1.6167016934 
 H 	 6.626930241 	 0.295037143 	 1.4994343382 
 N 	 6.3755991565 	-1.0034558204 	-0.074246408 
 C 	 2.225490273 	 0.09668699 	 0.0378748032 
 O 	 1.9004939698 	 0.9177584551 	 0.9660262729 
 N 	 1.4739090874 	-0.4456562023 	-0.8885141984 
 N 	 0.1308273326 	-0.1061365793 	-0.8660645616 
 H 	-0.2406976852 	 0.126984467 	-1.7757464322 
 H 	-0.7296288162 	 1.5762326228 	 1.9377913514 
 C 	-0.6894785977 	-0.1162301159 	 0.1708227751 
 C 	-2.1400297454 	-0.0500731885 	-0.0954123637 
 H 	-0.3570036081 	-0.7103157949 	 1.0164099208 
 O 	-0.4007415307 	 1.5399525564 	 1.0329534421 
 C 	-2.9772727408 	-1.0227986829 	 0.4323722496 
 C 	-2.6755650559 	 0.9674007414 	-0.8946667397 
 C 	-4.3424470407 	-0.9982810027 	 0.1437856599 
 H 	-2.595144625 	-1.8186127031 	 1.065063233 
 C 	-4.0315765094 	 0.9895781134 	-1.1849248673 
 H 	-2.0269496607 	 1.7613822289 	-1.2504616992 
 C 	-4.8660683822 	 0.004180686 	-0.6687089831 
 C 	-5.2367044716 	-2.03451014 	 0.7045511491 
 H 	-4.4395292633 	 1.7838833815 	-1.8002636486 
 H 	-5.9306768585 	 0.0171306562 	-0.8859749735 
 H 	-6.3036975858 	-1.9346868632 	 0.4123945741 
 O 	-4.8728850964 	-2.9294469735 	 1.4250315951 
 H 	 0.721008997 	 1.3283910149 	 1.0380119345 

 33
TS3c
 C 	-4.7265590106 	-2.0247906414 	-0.6113322471 
 C 	-3.579906434 	-1.2859507052 	-0.3636589414 
 C 	-3.7043323621 	 0.0516459589 	 0.0071431797 
 C 	-4.9911509433 	 0.5770121053 	 0.1066478378 
 C 	-6.0726625337 	-0.2529453945 	-0.1661458603 
 H 	-4.6505400356 	-3.0704457535 	-0.9000932681 
 H 	-2.5992193505 	-1.7399059906 	-0.4549092593 
 H 	-5.1437656109 	 1.6097997309 	 0.3929302862 
 H 	-7.0857964196 	 0.1359900021 	-0.0949187465 
 N 	-5.9616352183 	-1.5310095054 	-0.5194169337 
 C 	-2.4919844152 	 0.8602585613 	 0.2825387039 
 O 	-2.8296076401 	 2.1596645997 	 0.6194841291 
 N 	-1.3291357367 	 0.4434182946 	 0.1963339339 
 N 	-0.0948015496 	 0.005062153 	 0.2867929912 
 H 	 0.0799322245 	-0.8594480262 	-0.2215684774 
 H 	 0.1320139072 	 1.9608904212 	-1.3333154313 
 C 	 0.9673404775 	 0.9847624274 	 0.1095906284 
 C 	 2.2974627552 	 0.324259911 	 0.3746005954 
 H 	 0.7761260121 	 1.7660481417 	 0.8597289525 
 O 	 0.9868634708 	 1.5496954275 	-1.1769122413 
 C 	 3.3387068134 	 0.3991215138 	-0.5434094124 
 C 	 2.4934959517 	-0.3673776777 	 1.5698504567 
 C 	 4.56094638 	-0.2131703718 	-0.269230101 
 H 	 3.192668217 	 0.9385057531 	-1.4736197033 
 C 	 3.7137968564 	-0.9783388962 	 1.845443612 
 H 	 1.6809241304 	-0.4304440999 	 2.2871187815 
 C 	 4.7497474616 	-0.9043180203 	 0.9282402587 
 C 	 5.6523369757 	-0.1202350028 	-1.2611174823 
 H 	 3.8490829176 	-1.5118939381 	 2.7802414755 
 H 	 5.7112196067 	-1.3706301812 	 1.1162269891 
 H 	 5.3964986535 	 0.4539242452 	-2.1774268324 
 O 	 6.7452588543 	-0.6123094169 	-1.1262002576 
 H 	-2.0266144053 	 2.604370375 	 0.9033323836 

 33
IN3a
 C 	-5.1869646806 	 1.4315213349 	 0.3120016409 
 C 	-3.8508913999 	 1.0567248285 	 0.3011729398 
 C 	-3.5420890347 	-0.2805005076 	 0.0518496123 
 C 	-4.5917154008 	-1.1722991958 	-0.1606604525 
 C 	-5.8918511072 	-0.6838083473 	-0.1288755113 
 H 	-5.457924009 	 2.4661867369 	 0.5058397846 
 H 	-3.0735806914 	 1.787345807 	 0.4924139812 
 H 	-4.3969844443 	-2.2209872407 	-0.3490422091 
 H 	-6.7297987317 	-1.3559374937 	-0.2962782302 
 N 	-6.1989350676 	 0.590357876 	 0.1001535962 
 C 	-2.1523990631 	-0.7538792484 	 0.0195832085 
 O 	-1.9900124542 	-2.0696966642 	 0.0097803706 
 N 	-1.1570633222 	 0.075315856 	-0.0020368856 
 N 	 0.0442877319 	-0.5970276819 	-0.0150104803 
 H 	-1.0600153875 	 1.9554348096 	-0.3473886464 
 H 	-1.1016530212 	 3.1680158521 	-1.2968012724 
 C 	 1.0778800068 	 0.160304672 	 0.0145023925 
 C 	 2.4346695701 	-0.3700436945 	 0.0073322259 
 H 	 0.9580204865 	 1.2469718716 	 0.0437561622 
 O 	-0.8219594979 	 2.8971774968 	-0.4211065087 
 C 	 2.7110668048 	-1.7407338514 	-0.0385720162 
 C 	 3.5044287056 	 0.5292068451 	 0.048484335 
 C 	 4.0229282062 	-2.1928791885 	-0.0429746835 
 H 	 1.8905901912 	-2.4512742505 	-0.0709216384 
 C 	 4.8210462491 	 0.0767525539 	 0.0442729211 
 H 	 3.2979787023 	 1.5950057461 	 0.0844585701 
 C 	 5.0847126309 	-1.2812194147 	-0.0014971411 
 C 	 4.2879088822 	-3.6469325221 	-0.0927856493 
 H 	 5.6366608608 	 0.7909117632 	 0.076978144 
 H 	 6.0997040078 	-1.6645038192 	-0.0061206076 
 H 	 3.3769343379 	-4.2827329498 	-0.1219903602 
 O 	 5.3870454526 	-4.1412792884 	-0.1025851059 
 H 	-1.0181696035 	-2.1888333312 	-0.0207086462 

 33
TSeq
 C 	 0 	 5.487239 	 1.14562 	-0.253825 
 C 	 0 	 4.109735 	 0.974906 	-0.253826 
 C 	 0 	 3.602898 	-0.303154 	-0.025927 
 C 	 0 	 4.501739 	-1.345505 	 0.182971 
 C 	 0 	 5.860804 	-1.059049 	 0.165212 
 H 	 0 	 5.9147 	 2.129086 	-0.432482 
 H 	 0 	 3.447339 	 1.811818 	-0.441188 
 H 	 0 	 4.138102 	-2.351677 	 0.354938 
 H 	 0 	 6.588124 	-1.850314 	 0.329067 
 N 	 0 	 6.357475 	 0.15789 	-0.0467 
 C 	 0 	 2.157697 	-0.574622 	-0.008922 
 O 	 0 	 1.709013 	-1.767956 	 0.039561 
 N 	 0 	 1.289338 	 0.441523 	-0.042753 
 N 	 0 	 0.073488 	-0.164084 	-0.026157 
 H 	 0 	 0.513998 	-1.32672 	 0.018576 
 H 	 0 	 1.11888 	 2.328594 	 0.190341 
 C 	 0 	-1.027354 	 0.494631 	-0.042731 
 C 	 0 	-2.334446 	-0.138339 	-0.029526 
 H 	 0 	-0.967943 	 1.584136 	-0.05928 
 O 	 0 	 0.675073 	 3.194512 	 0.239751 
 C 	 0 	-3.462366 	 0.687534 	-0.034205 
 C 	 0 	-2.518591 	-1.52789 	-0.013515 
 C 	 0 	-4.741941 	 0.142718 	-0.021066 
 H 	 0 	-3.337112 	 1.767829 	-0.048132 
 C 	 0 	-3.795374 	-2.071063 	-0.000536 
 H 	 0 	-1.657618 	-2.187891 	-0.012612 
 C 	 0 	-4.909674 	-1.242483 	-0.003821 
 C 	 0 	-5.917669 	 1.041361 	-0.025614 
 H 	 0 	-3.919531 	-3.148473 	 0.011482 
 H 	 0 	-5.917 	             -1.645441 	 0.005899 
 H 	 0 	-5.674177 	 2.125142 	-0.041959 
 O 	 0 	-7.061776 	 0.663979 	-0.012896 
 H 	 0 	 1.055477 	 3.644328 	 0.995278 

 33
IN3b
 C 	 5.2544355741 	-1.7379828048 	-0.7516901811 
 C 	 3.9616364933 	-1.2351064955 	-0.8188211982 
 C 	 3.6357813966 	-0.1333819524 	-0.0308334478 
 C 	 4.6271148005 	 0.4068569093 	 0.7828120667 
 C 	 5.8880129822 	-0.1750138116 	 0.7717583915 
 H 	 5.5371842252 	-2.5975989385 	-1.3548530682 
 H 	 3.2190962358 	-1.6842648035 	-1.4665871043 
 H 	 4.4027469817 	 1.2650289723 	 1.4053809696 
 H 	 6.6814837976 	 0.2271708822 	 1.3972094989 
 N 	 6.2108330907 	-1.2289451372 	 0.0238108544 
 C 	 2.2775719994 	 0.4851834641 	-0.0236243002 
 O 	 2.043341126 	 1.4560282117 	 0.716255239 
 N 	 1.4065874763 	-0.1029405969 	-0.8705129913 
 N 	 0.197987538 	 0.4667642242 	-0.8322819069 
 H 	 0.0408312195 	 1.2162908298 	-0.1374127504 
 H 	-0.5447445832 	 2.516489475 	 2.1955428253 
 C 	-0.7656406401 	 0.0912472874 	-1.614807726 
 C 	-2.0928720575 	 0.6590271175 	-1.6601031366 
 H 	-0.5112447185 	-0.7213752127 	-2.2880643984 
 O 	-0.2817706802 	 2.6248905187 	 1.2798394286 
 C 	-2.4976639856 	 1.772529708 	-0.9077932828 
 C 	-3.0175077919 	 0.0613417158 	-2.5289390745 
 C 	-3.7936605206 	 2.2549125649 	-1.0266126617 
 H 	-1.8100280557 	 2.2671880609 	-0.2247661757 
 C 	-4.3140069127 	 0.5484484569 	-2.6415074735 
 H 	-2.7119877712 	-0.7965456336 	-3.120578967 
 C 	-4.7077467442 	 1.6445491811 	-1.8919642937 
 C 	-4.1972580633 	 3.4336641843 	-0.2246525995 
 H 	-5.0121564439 	 0.06866066 	-3.3186237796 
 H 	-5.7118279223 	 2.0499639641 	-1.9591939353 
 H 	-3.3952386014 	 3.8559474271 	 0.4157647709 
 O 	-5.3000789633 	 3.9192857693 	-0.2445925674 
 H 	 0.6686503089 	 2.3923286723 	 1.2455435854 

 33
IN3c
 C 	-1.720302231 	-4.1988046316 	-0.972702871 
 C 	-1.49130712 	-3.0690957627 	-0.1954678322 
 C 	-2.4200036924 	-2.0286351841 	-0.2426547917 
 C 	-3.5376077424 	-2.1894046517 	-1.0629445747 
 C 	-3.6555553929 	-3.3543515188 	-1.8076216237 
 H 	-1.0167762839 	-5.0271394956 	-0.9427749822 
 H 	-0.6240472443 	-3.0200360229 	 0.4520644685 
 H 	-4.2983685688 	-1.4199414939 	-1.1128827744 
 H 	-4.5114925727 	-3.49700734 	-2.4627199377 
 N 	-2.7701763576 	-4.3492370111 	-1.7757246865 
 C 	-2.2684111159 	-0.8003732066 	 0.5615110963 
 O 	-3.4569562164 	-0.2885487353 	 0.9606908007 
 N 	-1.2107219971 	-0.1737715731 	 0.8938365041 
 N 	 0.0378536856 	-0.6268455988 	 0.5247361276 
 H 	 0.0596768996 	-1.0405251679 	-0.4076421952 
 H 	-0.1472097231 	 1.8572944421 	 0.0423518845 
 C 	 1.0070774004 	 0.4422485972 	 0.6292817665 
 C 	 2.3794327437 	-0.0919757323 	 0.2947137105 
 H 	 0.9802966572 	 0.7687821495 	 1.6774643638 
 O 	 0.7235443322 	 1.5375079221 	-0.2116198489 
 C 	 2.8335036591 	-1.2520890324 	 0.9093807171 
 C 	 3.2091783645 	 0.57259433 	-0.610052115 
 C 	 4.1041788887 	-1.7492197244 	 0.6197894599 
 H 	 2.2102603017 	-1.788131636 	 1.6178720621 
 C 	 4.4776965144 	 0.0804926776 	-0.898801818 
 H 	 2.8477912967 	 1.4772933909 	-1.084010535 
 C 	 4.9273763713 	-1.0800463528 	-0.28585342 
 C 	 4.5852384584 	-2.9864963602 	 1.2649539598 
 H 	 5.1115482851 	 0.606504544 	-1.6047212488 
 H 	 5.9163167014 	-1.4736701133 	-0.5055702339 
 H 	 5.6161186742 	-3.2864112609 	 0.9763530417 
 O 	 3.9475793977 	-3.6508411863 	 2.0448735733 
 H 	-3.2617301633 	 0.5162773796 	 1.4552622424 

 33
TS4a
 C 	 4.0131056743 	-1.0075870714 	 1.9706220171 
 C 	 3.0052390534 	-0.6489294286 	 1.0875206986 
 C 	 3.3330671647 	-0.4373403335 	-0.2507871574 
 C 	 4.6634213023 	-0.5954376427 	-0.6327445043 
 C 	 5.5919292967 	-0.9544912391 	 0.3378540453 
 H 	 3.7832804746 	-1.1817529278 	 3.0188993273 
 H 	 1.9811196109 	-0.536771463 	 1.4272062076 
 H 	 4.9648656063 	-0.4451708602 	-1.6617658523 
 H 	 6.6371270428 	-1.0840574944 	 0.067369274 
 N 	 5.2896881521 	-1.1588632921 	 1.6175064032 
 C 	 2.2754943834 	-0.062559182 	-1.2181648871 
 O 	 2.7653502127 	 0.1015375023 	-2.4839114756 
 N 	 1.0900805932 	 0.1434245447 	-0.9075562344 
 N 	-0.1612523025 	-0.0186532941 	-0.6778719545 
 H 	 2.2028678132 	 2.7455329519 	 0.3976327158 
 H 	 1.5475772844 	 4.0564262743 	 0.8136859184 
 C 	-0.909970648 	 0.9451460738 	-0.262053969 
 C 	-2.3259368529 	 0.7148130572 	-0.0099730044 
 H 	-0.4940226758 	 1.937672729 	-0.0866301559 
 O 	 1.4092488747 	 3.2721216831 	 0.2789313817 
 C 	-3.1115525752 	 1.7718576138 	 0.4444992936 
 C 	-2.9339536686 	-0.5374660451 	-0.2066114303 
 C 	-4.4714129756 	 1.589777769 	 0.6977214143 
 H 	-2.6804106608 	 2.7549963849 	 0.6091886179 
 C 	-4.2836164081 	-0.7193559965 	 0.0436564574 
 H 	-2.3252492266 	-1.3629472236 	-0.5600405469 
 C 	-5.0602120315 	 0.3433161028 	 0.4973411092 
 C 	-5.2980120714 	 2.71275023 	 1.1804460267 
 H 	-4.7341699352 	-1.6935958667 	-0.1147538463 
 H 	-6.1199886156 	 0.2089018126 	 0.696191682 
 H 	-6.3675389978 	 2.4586082523 	 1.3469324366 
 O 	-4.8919068108 	 3.8295010242 	 1.3915221595 
 H 	 2.0285409665 	 0.3345646149 	-3.0581310578 

 33
TS4b
 C 	-5.7182313093 	-1.1104656618 	-0.1520528928 
 C 	-4.3407367001 	-1.1328059633 	-0.3312103978 
 C 	-3.6095260525 	 0.0023619715 	 0.0101345323 
 C 	-4.2987077404 	 1.1023823202 	 0.511244202 
 C 	-5.677054698 	 1.0140191507 	 0.6554492236 
 H 	-6.3160898524 	-1.9801039355 	-0.4139940395 
 H 	-3.8476752651 	-2.0082534877 	-0.7358339318 
 H 	-3.7573311151 	 2.0017853919 	 0.7805293717 
 H 	-6.2408980336 	 1.8560760115 	 1.0494714931 
 N 	-6.3868328909 	-0.0660062377 	 0.3334470317 
 C 	-2.1250068289 	 0.0950231353 	-0.1438357066 
 O 	-1.5353861021 	 1.1594450778 	 0.0208495161 
 N 	-1.5396919821 	-1.0937593683 	-0.4787805352 
 N 	-0.1396559693 	-1.236523743 	-0.3480906688 
 H 	-0.9150211242 	-2.0050584806 	 0.1386594487 
 H 	 0.4705355599 	 3.6604123697 	-0.8914174519 
 C 	 0.7975335394 	-0.3692346546 	-0.4789605054 
 C 	 2.1885746168 	-0.6755852845 	-0.1834590274 
 H 	 0.5667395927 	 0.6266296976 	-0.841598903 
 O 	 0.6830891489 	 2.8342325816 	-0.4552798265 
 C 	 3.0944719862 	 0.3891714958 	-0.1844521622 
 C 	 2.6476432994 	-1.9663182285 	 0.1034275755 
 C 	 4.43754847 	 0.1641235576 	 0.1010848531 
 H 	 2.7303953517 	 1.3941581483 	-0.3900788895 
 C 	 3.9894774106 	-2.1875796912 	 0.3820183581 
 H 	 1.9476770607 	-2.7951268791 	 0.0958420434 
 C 	 4.8864525508 	-1.1274561543 	 0.3826117781 
 C 	 5.3809403402 	 1.3036956816 	 0.1040932199 
 H 	 4.3364207447 	-3.1927031541 	 0.596521019 
 H 	 5.939492701 	-1.27669979 	 0.5978546038 
 H 	 4.919184029 	 2.287642566 	-0.1225115273 
 O 	 6.5614902215 	 1.2093737559 	 0.3302640681 
 H 	-0.1673149595 	 2.4564878012 	-0.1858198725 

 33
TS4b-H2O
 C 	-5.3021948508 	 1.4032511213 	-0.2365835505 
 C 	-3.9409787435 	 1.122898968 	-0.2252720923 
 C 	-3.5363429975 	-0.1954392405 	-0.0292537745 
 C 	-4.5203671258 	-1.1646706138 	 0.138018468 
 C 	-5.8521758364 	-0.7731118121 	 0.1156866854 
 H 	-5.6460544964 	 2.4227850085 	-0.393327408 
 H 	-3.2263662761 	 1.9225051725 	-0.3846512001 
 H 	-4.2340239482 	-2.2003374864 	 0.279904014 
 H 	-6.6410192627 	-1.5091717875 	 0.2501163393 
 N 	-6.2506324804 	 0.4848860782 	-0.0664662752 
 C 	-2.1052717979 	-0.6363849176 	-0.003681309 
 O 	-1.7997361469 	-1.8217798032 	-0.045474773 
 N 	-1.2131575733 	 0.3840400099 	 0.0802549697 
 N 	 0.1258422627 	 0.2048104933 	 0.0871062206 
 H 	 0.3803798274 	 1.3768394042 	 0.2276324267 
 H 	-0.2425065969 	 2.9879029748 	 1.1075304256 
 C 	 0.8252508806 	-0.872342574 	-0.008228006 
 C 	 2.2804698461 	-0.8295908075 	-0.0068516945 
 H 	 0.3082940691 	-1.8226701135 	-0.0867644057 
 O 	-0.2644409866 	 2.5238604203 	 0.2692376126 
 C 	 3.0166639372 	 0.3602110967 	-0.0631998554 
 C 	 2.9730356916 	-2.0440668975 	 0.0434155588 
 C 	 4.4041926236 	 0.3275333917 	-0.052726621 
 H 	 2.5131800806 	 1.3215871845 	-0.1297903324 
 C 	 4.3639724597 	-2.0760008624 	 0.0547070884 
 H 	 2.4103943229 	-2.9721955352 	 0.0775486728 
 C 	 5.0833471206 	-0.8941708504 	 0.0092745091 
 C 	 5.1588455274 	 1.599589558 	-0.115821933 
 H 	 4.8800425514 	-3.0289152757 	 0.0972982046 
 H 	 6.1681928082 	-0.8863816286 	 0.0143496162 
 H 	 4.5276664445 	 2.5115894638 	-0.1779990118 
 O 	 6.3610378479 	 1.6776559817 	-0.1023817283 
 H 	-1.140647182 	 1.6210148783 	 0.2197021589 

 33
TS4c
 C 	 2.6946303564 	 2.2728149218 	-0.1831906173 
 C 	 2.1243817665 	 1.0135776082 	-0.3314111262 
 C 	 2.929397132 	-0.1024994166 	-0.1106590089 
 C 	 4.2634166904 	 0.0978898772 	 0.2418517438 
 C 	 4.7248211293 	 1.4012282089 	 0.3637584884 
 H 	 2.0923707644 	 3.162822918 	-0.3462458428 
 H 	 1.0862523875 	 0.8986360725 	-0.6128593851 
 H 	 4.914212459 	-0.7514967443 	 0.4125656755 
 H 	 5.7590354542 	 1.5913436982 	 0.6392727041 
 N 	 3.9651232492 	 2.47604265 	 0.1584329114 
 C 	 2.4434622448 	-1.4832142167 	-0.231339943 
 O 	 3.2240030279 	-2.4984575749 	-0.1630881634 
 N 	 1.2346242052 	-1.9834934144 	-0.409638534 
 N 	 0.0503559249 	-1.2618967528 	-0.5760488861 
 H 	-0.3174320744 	-1.4623645604 	-1.5043973534 
 H 	-0.4949168702 	-3.5207468154 	 0.5483183961 
 C 	-0.9456057919 	-1.650165292 	 0.4109569569 
 C 	-2.1932083955 	-0.8247718201 	 0.1981399868 
 H 	-0.5090467295 	-1.4142522374 	 1.3911178653 
 O 	-1.2894724774 	-3.0146521195 	 0.3592754266 
 C 	-2.1000000549 	 0.5605651378 	 0.1899438744 
 C 	-3.4395402229 	-1.4263136472 	 0.0172771725 
 C 	-3.2372959532 	 1.3427280029 	-0.0047699312 
 H 	-1.1471526708 	 1.0587604404 	 0.3353165911 
 C 	-4.577441028 	-0.6490676493 	-0.175146452 
 H 	-3.5065347484 	-2.5075436806 	 0.0318564618 
 C 	-4.4795003496 	 0.7347972917 	-0.1872688445 
 C 	-3.1295963836 	 2.8147472471 	-0.0243618409 
 H 	-5.5398674861 	-1.1296105589 	-0.3148851245 
 H 	-5.3626687243 	 1.3500263414 	-0.3376582437 
 H 	-4.0942679782 	 3.3482409076 	-0.1652351128 
 O 	-2.0981805699 	 3.4300054514 	 0.095690771 
 H 	 2.0443407167 	-3.0313572743 	-0.358362616 

 33
IN4a
 C 	-1.3967352206 	-4.3162347945 	-0.8470241415 
 C 	-1.1949655651 	-2.9420698351 	-0.8740082282 
 C 	-2.1036311347 	-2.1248491647 	-0.2041928721 
 C 	-3.173190823 	-2.735740023 	 0.4491716827 
 C 	-3.2655709739 	-4.1209985405 	 0.4275097147 
 H 	-0.7084096927 	-4.9748266981 	-1.3712921986 
 H 	-0.356394451 	-2.5216387535 	-1.4114858463 
 H 	-3.9157906509 	-2.1391626423 	 0.9649723983 
 H 	-4.082796787 	-4.6203345929 	 0.9421115011 
 N 	-2.4007555552 	-4.9102925453 	-0.2056959715 
 C 	-2.0112707343 	-0.6469624159 	-0.191952474 
 O 	-3.1965746749 	-0.0594364423 	-0.2157872525 
 N 	-0.9491640672 	 0.0935223587 	-0.1462686479 
 N 	 0.2368024931 	-0.5761319205 	-0.0159903394 
 H 	-1.5180119251 	 1.9556296074 	-0.067219108 
 H 	-2.3427045377 	 3.1203847439 	-0.6959258373 
 C 	 1.2676837043 	 0.1779021177 	-0.0702534601 
 C 	 2.6166965682 	-0.3586245626 	 0.07972992 
 H 	 1.1652460376 	 1.2562876207 	-0.2314485508 
 O 	-2.3513514059 	 2.4629293221 	 0.0023636856 
 C 	 3.708050111 	 0.491437798 	-0.0711022839 
 C 	 2.8436002765 	-1.7128670736 	 0.3776296393 
 C 	 5.0081347605 	 0.0037123606 	 0.0645715978 
 H 	 3.5708503946 	 1.545043856 	-0.2973261212 
 C 	 4.1331572484 	-2.1981725794 	 0.5130428447 
 H 	 1.9875906666 	-2.3663617468 	 0.506544439 
 C 	 5.2197619861 	-1.3416499585 	 0.3559108337 
 C 	 6.1644955852 	 0.9078266682 	-0.0992389435 
 H 	 4.2949212517 	-3.2452229086 	 0.7458212403 
 H 	 6.2348142834 	-1.7150470205 	 0.46224877 
 H 	 7.1547727022 	 0.4207681921 	 0.0317229212 
 O 	 6.0846529042 	 2.0839139132 	-0.3546562065 
 H 	-3.0833726843 	 0.9222851999 	-0.1491001352 

 33
IN4c
 C 	 4.9701427224 	-3.2722974564 	 1.5557793951 
 C 	 3.869958278 	-2.4993637491 	 1.2006888433 
 C 	 3.7637503666 	-2.0614742101 	-0.1171881492 
 C 	 4.7744796543 	-2.4074920375 	-1.0082677262 
 C 	 5.8240449564 	-3.192091335 	-0.5494879373 
 H 	 5.083852329 	-3.6198041689 	 2.5796022364 
 H 	 3.1438688062 	-2.2252995656 	 1.9590866255 
 H 	 4.7320729329 	-2.0616740756 	-2.0345073914 
 H 	 6.6226961114 	-3.4864556964 	-1.2255441915 
 N 	 5.9302778945 	-3.6247180262 	 0.7059751789 
 C 	 2.6401652281 	-1.2129746095 	-0.6242986255 
 O 	 2.7967009876 	-0.4531481542 	-1.5698795795 
 N 	 1.4577306001 	-1.3649753527 	 0.023276769 
 N 	 0.3130261126 	-0.6148015056 	-0.2039979387 
 H 	 0.4691960004 	 0.3548464799 	 0.0566251768 
 H 	 1.2618784123 	 0.0923225233 	-2.3898858259 
 C 	-0.2671489208 	-0.6937254941 	-1.5422112344 
 C 	-1.756626732 	-0.4182912037 	-1.4606934592 
 H 	-0.1175927815 	-1.738317471 	-1.8575182173 
 O 	 0.2966224076 	 0.1943340492 	-2.4607999432 
 C 	-2.5225673676 	-1.0193510564 	-0.4715221634 
 C 	-2.3801249502 	 0.4083021399 	-2.3975145436 
 C 	-3.8991856304 	-0.8016526626 	-0.4154533072 
 H 	-2.0641406475 	-1.6549178053 	 0.2784922451 
 C 	-3.7522307698 	 0.6306435124 	-2.3436207618 
 H 	-1.7735547023 	 0.8768873361 	-3.1631174474 
 C 	-4.5146239023 	 0.0263146843 	-1.3544843168 
 C 	-4.7120412477 	-1.4396044357 	 0.6370312685 
 H 	-4.2219461924 	 1.2782584375 	-3.0763600268 
 H 	-5.5873462855 	 0.193485029 	-1.3031443491 
 H 	-5.7969386969 	-1.2008946256 	 0.5897710864 
 O 	-4.2810269553 	-2.1677746814 	 1.49821081 
 H 	 1.3619141718 	-2.0864306929 	 0.7201955201 

 33
TS5a
 C 	 4.3048925391 	-1.9109132645 	-0.0229206681 
 C 	 3.294840727 	-0.9568532132 	-0.0175584337 
 C 	 3.6632595017 	 0.387462308 	-0.002709956 
 C 	 5.0206933472 	 0.7065483946 	 0.0059263567 
 C 	 5.9424585396 	-0.3310576743 	-0.000353665 
 H 	 4.053589357 	-2.9685678256 	-0.0346194797 
 H 	 2.250682387 	-1.2400517506 	-0.0246625962 
 H 	 5.3349782807 	 1.7435029477 	 0.0172474244 
 H 	 7.007919137 	-0.1160619329 	 0.0062667517 
 N 	 5.6037756033 	-1.6193489084 	-0.0145467675 
 C 	 2.6912747081 	 1.483028397 	 0.0035361363 
 O 	 3.0294694953 	 2.71939533 	 0.0084070453 
 N 	 1.3650083618 	 1.4918474092 	 0.0056807979 
 N 	 0.5470580394 	 0.4260567216 	 0.0052840939 
 H 	-4.8885303664 	 3.754570096 	-0.3583805216 
 H 	-5.1353016663 	 2.2871144192 	 0.0223163881 
 C 	-0.7062478226 	 0.6984229401 	 0.0061724431 
 C 	-1.7200306525 	-0.349100997 	 0.0076636162 
 H 	-1.0549932675 	 1.7349380064 	 0.0064892503 
 O 	-4.4734706565 	 2.9931619751 	 0.048071963 
 C 	-3.0617981991 	 0.0241784307 	-0.0072169028 
 C 	-1.3902719949 	-1.7141167103 	 0.0243662953 
 C 	-4.0621644027 	-0.9515077305 	-0.0049264595 
 H 	-3.3312756484 	 1.0766469145 	-0.0224006892 
 C 	-2.3808775676 	-2.6814875518 	 0.0254740862 
 H 	-0.3442773786 	-1.9993920434 	 0.0374561752 
 C 	-3.7197578672 	-2.3037244084 	 0.010413621 
 C 	-5.4876111294 	-0.5888699925 	-0.0191706897 
 H 	-2.1118951454 	-3.7321564124 	 0.0386880391 
 H 	-4.5030895392 	-3.0567794786 	 0.0116247902 
 H 	-6.1818234186 	-1.4540210575 	-0.0253375282 
 O 	-5.9338518728 	 0.5373912208 	-0.0245006795 
 H 	 1.7205735713 	 2.7656804407 	 0.0114717629

 33
TS5a-H2O
 C 	 3.149793423 	-2.3748605463 	 0.7784162487 
 C 	 2.4800469401 	-1.1572005572 	 0.7737641661 
 C 	 3.0462726212 	-0.0937526605 	 0.0740585912 
 C 	 4.2609528617 	-0.308682116 	-0.5745469238 
 C 	 4.8306276484 	-1.5734380667 	-0.5220536819 
 H 	 2.7368083424 	-3.2178725988 	 1.327179449 
 H 	 1.5484619816 	-1.04267875 	 1.3104144349 
 H 	 4.7470711233 	 0.5016083673 	-1.1044681995 
 H 	 5.7700042976 	-1.7704473048 	-1.0326187456 
 N 	 4.2958379843 	-2.5978133896 	 0.1394712944 
 C 	 2.4690403846 	 1.2724557956 	 0.0324480974 
 O 	 3.3003264046 	 2.2451917815 	-0.0175604434 
 N 	 1.1758837302 	 1.5610829964 	 0.0329895022 
 N 	 0.2656214296 	 0.558534594 	-0.0401425247 
 H 	 1.4934683144 	 4.4172737527 	-0.8780826901 
 H 	 1.0862885139 	 2.8702028914 	-0.0466507202 
 C 	-0.9580923826 	 0.9273180364 	 0.0171694708 
 C 	-2.0485061708 	-0.0379861779 	-0.0772982027 
 H 	-1.2279416743 	 1.9811485611 	 0.1426460406 
 O 	 1.6301686107 	 3.9258559033 	-0.0647853673 
 C 	-3.3607889523 	 0.4023666778 	 0.0663887073 
 C 	-1.8098076832 	-1.4023872898 	-0.3130777145 
 C 	-4.4221057647 	-0.4995055788 	-0.0159558185 
 H 	-3.5843966762 	 1.4501078304 	 0.2464607614 
 C 	-2.8620068599 	-2.2984386876 	-0.3937699144 
 H 	-0.7857764468 	-1.737570517 	-0.4373961915 
 C 	-4.171948341 	-1.850234957 	-0.2444334863 
 C 	-5.8138696969 	-0.0285836043 	 0.1368175663 
 H 	-2.6640063065 	-3.3489852903 	-0.5776462511 
 H 	-5.0030641648 	-2.5474628861 	-0.3083876644 
 H 	-6.5834952688 	-0.8263385889 	 0.0579166732 
 O 	-6.131889084 	 1.1183362066 	 0.3316287301 
 H 	 2.6330668614 	 3.2548561732 	-0.0739371936 

 33
TS5c
 C 	 5.5164350544 	-3.2273211338 	-0.8162200556 
 C 	 4.2578776676 	-2.7684155132 	-0.4455698011 
 C 	 4.1703806539 	-1.6075427979 	 0.3199086607 
 C 	 5.3548931393 	-0.9791604025 	 0.6911039701 
 C 	 6.5590249054 	-1.5186106811 	 0.2585392543 
 H 	 5.6124608462 	-4.1356902756 	-1.405871438 
 H 	 3.3796130742 	-3.3403732788 	-0.7272829103 
 H 	 5.3226732273 	-0.0898643256 	 1.3094911958 
 H 	 7.4985828473 	-1.0414237324 	 0.525662965 
 N 	 6.6526008929 	-2.6200104897 	-0.4844920204 
 C 	 2.8801739684 	-1.0210701369 	 0.7932440155 
 O 	 2.8514029756 	-0.3331637348 	 1.8258673511 
 N 	 1.8044544629 	-1.2538762149 	 0.0289850482 
 N 	 0.4798068699 	-0.9274933358 	 0.3348405028 
 H 	 0.2909003837 	-0.7738455168 	 1.7855233665 
 H 	 1.3649873566 	 0.2571646921 	 2.333771099 
 C 	 0.3163048332 	 0.4410336991 	 0.6311943162 
 C 	-1.0355054059 	 1.0039899717 	 0.3113453356 
 H 	 1.1338003137 	 1.1109935133 	 0.3513150612 
 O 	 0.3747761988 	 0.3052055838 	 2.1950469366 
 C 	-1.9121852726 	 0.3022659125 	-0.5067574076 
 C 	-1.4137882191 	 2.2534086043 	 0.8026848263 
 C 	-3.1544922015 	 0.8447775387 	-0.8327725443 
 H 	-1.6087397597 	-0.6709429098 	-0.880837688 
 C 	-2.6521842658 	 2.7976376085 	 0.4774726813 
 H 	-0.7388342582 	 2.799402278 	 1.4549614101 
 C 	-3.5250792361 	 2.0967364037 	-0.3404931682 
 C 	-4.0696303523 	 0.0799065063 	-1.7040459883 
 H 	-2.9325346377 	 3.7700649341 	 0.8681094234 
 H 	-4.4965974267 	 2.4974962707 	-0.6104098759 
 H 	-3.6761028774 	-0.9053839826 	-2.0344436161 
 O 	-5.1616195376 	 0.4563032266 	-2.0524270256 
 H 	 1.9184707497 	-1.7947339813 	-0.8140807499 

 33
PR
 C 	-0.8202520665 	 0.4011840132 	 4.739786222 
 C 	-0.8638263174 	-0.4162170747 	 3.6164635247 
 C 	-1.9619433374 	-0.3130383856 	 2.7665822743 
 C 	-2.9615914474 	 0.5991158609 	 3.0935668066 
 C 	-2.8027299571 	 1.3846881108 	 4.2270587158 
 H 	 0.0177415104 	 0.3310218287 	 5.4292505423 
 H 	-0.0642159437 	-1.118637231 	 3.4220962462 
 H 	-3.8455072423 	 0.6820785766 	 2.4720649674 
 H 	-3.5602492121 	 2.1170493954 	 4.4949161185 
 N 	-1.7559672139 	 1.2967754728 	 5.045569514 
 C 	-2.1967335886 	-1.1851422411 	 1.5772243078 
 O 	-3.3308566282 	-1.5564011345 	 1.2955471412 
 N 	-1.1464983887 	-1.5781369974 	 0.8000430989 
 N 	 0.0985607545 	-1.0788032983 	 0.9236802923 
 H 	-3.2870458414 	-3.2001808393 	-1.6984252726 
 H 	-3.3603307852 	-2.7319478003 	-0.2212189987 
 C 	 0.9722038529 	-1.4913538883 	 0.0868285693 
 C 	 2.3478423283 	-1.0046552126 	 0.1240856243 
 H 	 0.7216178524 	-2.224118658 	-0.6886851258 
 O 	-2.7979398984 	-3.1818371805 	-0.8748688916 
 C 	 3.27778288 	-1.5281270368 	-0.7685852287 
 C 	 2.7582966068 	-0.0181050177 	 1.0360159873 
 C 	 4.5999146625 	-1.0826033781 	-0.7533787319 
 H 	 2.9969100896 	-2.2901113189 	-1.4902020505 
 C 	 4.0700263181 	 0.4239949423 	 1.0522835443 
 H 	 2.0271104383 	 0.3949183459 	 1.7225368947 
 C 	 4.9959068891 	-0.1073488831 	 0.1580725765 
 C 	 5.5847381006 	-1.6408557874 	-1.7025644383 
 H 	 4.3735585648 	 1.1874441548 	 1.7605286143 
 H 	 6.0268905303 	 0.2360403507 	 0.1640972375 
 H 	 6.6090205595 	-1.220648117 	-1.6071639429 
 O 	 5.3380845952 	-2.4841102713 	-2.528681398 
 H 	-1.3928379151 	-2.19378206 	 0.0148061689 

