 33
RE-i
 C 	-3.329872 	-2.292076 	-0.586943 
 C 	-2.988854 	-0.945934 	-0.65033 
 C 	-3.809033 	-0.021454 	-0.008813 
 C 	-4.934477 	-0.495661 	 0.658958 
 C 	-5.178502 	-1.861721 	 0.67082 
 H 	-2.70967 	-3.030914 	-1.087669 
 H 	-2.108319 	-0.644462 	-1.205267 
 H 	-5.603679 	 0.194188 	 1.159311 
 H 	-6.045609 	-2.255272 	 1.194664 
 N 	-4.398077 	-2.756534 	 0.061143 
 C 	-3.565463 	 1.458716 	-0.028073 
 O 	-4.488626 	 2.257838 	 0.093991 
 N 	-2.282742 	 1.841378 	-0.178757 
 N 	-1.91274 	 3.1868 	-0.186088 
 H 	-2.36124 	 3.648246 	 0.601426 
 H 	-2.288801 	 3.62275 	-1.02391 
 H 	-1.506003 	 1.184721 	-0.150415 
 C 	 1.254073 	 0.740556 	-0.06502 
 C 	 2.527161 	 0.009143 	-0.033527 
 H 	 1.339409 	 1.841305 	-0.013785 
 O 	 0.163174 	 0.209198 	-0.141484 
 C 	 3.719224 	 0.725099 	 0.061828 
 C 	 2.556649 	-1.387752 	-0.096764 
 C 	 4.936323 	 0.049084 	 0.094011 
 H 	 3.698848 	 1.811247 	 0.111691 
 C 	 3.769517 	-2.062612 	-0.065634 
 H 	 1.620086 	-1.930274 	-0.170516 
 C 	 4.956527 	-1.347317 	 0.029558 
 C 	 6.187855 	 0.822376 	 0.196203 
 H 	 3.790222 	-3.145409 	-0.115217 
 H 	 5.912697 	-1.859504 	 0.055173 
 H 	 6.053558 	 1.920472 	 0.240973 
 O 	 7.295033 	 0.332805 	 0.23147 

 33
TS1-i
 C 	-5.1528087564 	-0.5001204991 	 0.8605265921 
 C 	-3.870843578 	-0.8393635316 	 0.4459042838 
 C 	-3.2132263286 	 0.0118930097 	-0.4384507251 
 C 	-3.8747771906 	 1.1582599587 	-0.8677367335 
 C 	-5.1538254187 	 1.4061868881 	-0.3884988722 
 H 	-5.69019022 	-1.1490311002 	 1.5468646168 
 H 	-3.4092846529 	-1.7546181264 	 0.7966123798 
 H 	-3.3948100461 	 1.8401720393 	-1.5594765499 
 H 	-5.6904282166 	 2.2970315663 	-0.703728572 
 N 	-5.792870977 	 0.5993994072 	 0.4607559173 
 C 	-1.8341633262 	-0.2559856435 	-0.9464313921 
 O 	-1.3598562276 	 0.3616634216 	-1.8945977494 
 N 	-1.1700327559 	-1.2451795139 	-0.2828575507 
 N 	 0.1695382383 	-1.3466620939 	-0.6651663792 
 H 	 0.4202870574 	-0.5661781878 	-1.2857977958 
 H 	 0.3570840035 	-2.2244626713 	-1.1460972514 
 H 	-0.9329736035 	-1.1609126399 	 0.9020274533 
 C 	 1.0066252123 	-1.3035697479 	 0.8180435704 
 C 	 2.0605827556 	-0.2396828514 	 0.6643981673 
 H 	 1.4561304017 	-2.3074562749 	 0.8161953951 
 O 	 0.0549234665 	-1.0932976825 	 1.7001813969 
 C 	 3.2987567044 	-0.5547523525 	 0.1237531623 
 C 	 1.7986664672 	 1.0720285536 	 1.0709339346 
 C 	 4.2704468084 	 0.4380617913 	-0.0261960414 
 H 	 3.5303712463 	-1.570888976 	-0.1836958234 
 C 	 2.7613501297 	 2.0621775341 	 0.9243754056 
 H 	 0.8338601848 	 1.2979162486 	 1.5127503336 
 C 	 3.9981870901 	 1.7470221723 	 0.373320823 
 C 	 5.5908021439 	 0.122042682 	-0.5957210869 
 H 	 2.5499561869 	 3.0767573003 	 1.2436561603 
 H 	 4.75902096 	 2.5135443146 	 0.2569168172 
 H 	 6.2836701482 	 0.9832430936 	-0.6664759922 
 O 	 5.9359310929 	-0.9781690885   -0.970971894

 33
IN1-i
 C 	-5.5488106322 	 0.5457979387 	 0.2047007659 
 C 	-4.1808185274 	 0.5892519956 	-0.0272503032 
 C 	-3.5256205801 	-0.5877966193 	-0.382949271 
 C 	-4.282555277 	-1.7501367352 	-0.4872567401 
 C 	-5.6469872692 	-1.6863982593 	-0.2340798249 
 H 	-6.0812199715 	 1.4516228174 	 0.4835465977 
 H 	-3.6355419796 	 1.5203037113 	 0.0663769325 
 H 	-3.8071319202 	-2.6842871648 	-0.7615984191 
 H 	-6.2572761297 	-2.5828569119 	-0.3095922055 
 N 	-6.2835776002 	-0.5649657299 	 0.1071939602 
 C 	-2.0526594919 	-0.6487643329 	-0.6524619319 
 O 	-1.5144154786 	-1.7323641851 	-0.9666529584 
 N 	-1.4186463841 	 0.5203187126 	-0.5335329366 
 N 	-0.0330796626 	 0.2892224568 	-0.7892001277 
 H 	 0.2768927242 	 0.8733445786 	-1.5692469134 
 H 	 0.0662280624 	-0.7160002874 	-1.0453106101 
 H 	-0.5384375621 	 1.921206445 	 0.8597762426 
 C 	 0.7808189318 	 0.6272357365 	 0.4428875731 
 C 	 2.2470800989 	 0.5363932546 	 0.1315065557 
 H 	 0.4830974212 	-0.1319219111 	 1.1746472402 
 O 	 0.4314752733 	 1.9040842471 	 0.8339015329 
 C 	 2.9380825968 	-0.6430699095 	 0.3871760669 
 C 	 2.9187517057 	 1.6161882176 	-0.4410591952 
 C 	 4.2909112187 	-0.7456207009 	 0.0658723299 
 H 	 2.4304431781 	-1.4895738891 	 0.8432406386 
 C 	 4.2706611229 	 1.5157420558 	-0.7605239879 
 H 	 2.3847802252 	 2.5424178606 	-0.6243495209 
 C 	 4.9574726546 	 0.3384648407 	-0.51087599 
 C 	 4.9980881749 	-2.006259233 	 0.353550271 
 H 	 4.7830657424 	 2.3632420797 	-1.2019548861 
 H 	 6.0110269352 	 0.2435067677 	-0.7511760152 
 H 	 4.3748133652 	-2.7929612071 	 0.8215712757 
 O 	 6.1682145951 	-2.2085509493 	 0.1128463843  

 33
TS2-i
 C 	 5.5252733476 	-1.3077960794 	 0.1164799213 
 C 	 4.1480110235 	-1.1863940703 	 0.0027251083 
 C 	 3.6105227176 	 0.0775920481 	-0.2309594877 
 C 	 4.4813167866 	 1.1570588513 	-0.3403686164 
 C 	 5.8451741099 	 0.9249510527 	-0.2099448422 
 H 	 5.971498068 	-2.2817786066 	 0.2987081447 
 H 	 3.5053803124 	-2.0537823126 	 0.0923598581 
 H 	 4.102236542 	 2.1552958141 	-0.5227018089 
 H 	 6.546923407 	 1.7509112109 	-0.290416877 
 N 	 6.371125091 	-0.2792852677 	 0.0143873466 
 C 	 2.1531731018 	 0.2856566062 	-0.3614173176 
 O 	 1.6827447748 	 1.4613343695 	-0.5994344711 
 N 	 1.3352661123 	-0.7364613793 	-0.2348046625 
 N 	 0.030608623 	-0.1540003148 	-0.4041848162 
 H 	-0.4129777778 	-0.5598287379 	-1.2280829067 
 H 	 0.5256278768 	 1.0089660174 	-0.5771188614 
 H 	 0.0524223407 	-2.0921086665 	 1.0628019052 
 C 	-0.8040141644 	-0.4092141806 	 0.789792446 
 C 	-2.1893768358 	 0.1342362516 	 0.558853063 
 H 	-0.3146733038 	 0.1313727736 	 1.6084052948 
 O 	-0.8614121892 	-1.7778031282 	 1.0513053657 
 C 	-3.1942750674 	-0.6735039443 	 0.0371567163 
 C 	-2.4637700206 	 1.4718483823 	 0.8363043525 
 C 	-4.4610806162 	-0.1437445155 	-0.2079847658 
 H 	-2.9946202291 	-1.7206118455 	-0.1690015406 
 C 	-3.7275282991 	 2.0044078465 	 0.5899599966 
 H 	-1.6863250206 	 2.1049726566 	 1.2540310056 
 C 	-4.7272804007 	 1.2002204513 	 0.0676642433 
 C 	-5.5045820746 	-1.027395933 	-0.755412111 
 H 	-3.9257355282 	 3.0465921759 	 0.8143981949 
 H 	-5.7189229167 	 1.5944599342 	-0.1270689469 
 H 	-5.18338122 	-2.0735773793 	-0.9266298856 
 O 	-6.6372615709 	-0.680899081 	-1.0134500454 

 33
IN2-i
 C 	-5.4446972064 	 1.3862357343 	 0.2895115335 
 C 	-4.0878358872 	 1.1359412093 	 0.1532080908 
 C 	-3.6808645041 	-0.1510820683 	-0.1940804659 
 C 	-4.6587671865 	-1.1216787683 	-0.3930610751 
 C 	-5.9917101923 	-0.762659052 	-0.2310809019 
 H 	-5.7878264779 	 2.3810557761 	 0.5605127255 
 H 	-3.359650401 	 1.9219471359 	 0.3106360469 
 H 	-4.3920597077 	-2.135074189 	-0.665966674 
 H 	-6.7733693942 	-1.5029137376 	-0.3796750719 
 N 	-6.3923414972 	 0.463230632 	 0.10379045 
 C 	-2.2509000398 	-0.4799756846 	-0.3442715354 
 O 	-1.9846277078 	-1.7166570502 	-0.7507426175 
 N 	-1.344091061 	 0.3914597387 	-0.0832949826 
 N 	-0.0426175518 	-0.1591316401 	-0.301330065 
 H 	 0.275452518 	 0.1727841257 	-1.2133083284 
 H 	-0.069974344 	 2.046203269 	 0.7597465897 
 C 	 0.8599942985 	 0.3802942536 	 0.7089319756 
 C 	 2.2556060339 	-0.1269092373 	 0.4430029562 
 H 	 0.5041626319 	-0.0062150324 	 1.6724937964 
 O 	 0.8594232435 	 1.7865834956 	 0.7276360714 
 C 	 2.542003527 	-1.47388745 	 0.649801649 
 C 	 3.2607975334 	 0.7144275534 	-0.0238987022 
 C 	 3.8157649161 	-1.9739378232 	 0.3873630675 
 H 	 1.7687372368 	-2.1431859432 	 1.0186548427 
 C 	 4.5391606324 	 0.2177568227 	-0.2861025032 
 H 	 3.0417076065 	 1.7646757449 	-0.1769718046 
 C 	 4.8205478902 	-1.1216919676 	-0.0843212628 
 C 	 4.0770429812 	-3.4033255734 	 0.6194964766 
 H 	 5.3110375473 	 0.888488201 	-0.6479188367 
 H 	 5.8081938381 	-1.5245680593 	-0.2816657233 
 H 	 3.2084159341 	-3.978003 	 0.997396858 
 O 	 5.1406747804 	-3.9533941413 	 0.4266164896 
 H 	-1.0039461604 	-1.7724501546 	-0.7041864191 

 33
TS3a-i
 C 	-5.0732394717 	 1.9102653332 	 0.5337866692 
 C 	-3.8080861237 	 1.4251759003 	 0.2506666092 
 C 	-3.6307517404 	 0.045842292 	 0.1046281767 
 C 	-4.7559085716 	-0.7676352641 	 0.2492914562 
 C 	-5.9800408551 	-0.1750902671 	 0.5323805767 
 H 	-5.2274567268 	 2.9799245724 	 0.6516286905 
 H 	-2.9685968579 	 2.1011431923 	 0.1427553467 
 H 	-4.6800179163 	-1.8429120375 	 0.1447140659 
 H 	-6.8649799552 	-0.7960735041 	 0.6486376577 
 N 	-6.1570978584 	 1.1383483477 	 0.6763337386 
 C 	-2.3187577245 	-0.5299552009 	-0.1884180682 
 O 	-2.2819667702 	-1.8695089527 	-0.3426708584 
 N 	-1.2661796919 	 0.200822884 	-0.2788670869 
 N 	-0.1345078237 	-0.5408909568 	-0.5489686582 
 H 	 0.2020696595 	-0.5678402057 	-1.9396928862 
 H 	 1.836352622 	-0.2907912567 	-2.6219394888 
 C 	 0.9979592038 	 0.2740990157 	-0.6799842363 
 C 	 2.2959340207 	-0.2302042026 	-0.1429066705 
 H 	 0.8319891565 	 1.337002679 	-0.5052366789 
 O 	 1.0381918738 	 0.1498905279 	-2.2885793638 
 C 	 3.3285703198 	 0.6666570492 	 0.0976612339 
 C 	 2.4837072466 	-1.5898492871 	 0.1335676995 
 C 	 4.5470723874 	 0.2109406925 	 0.6049641777 
 H 	 3.2027362945 	 1.7270623017 	-0.0995027046 
 C 	 3.6960625367 	-2.0460002817 	 0.6317913716 
 H 	 1.6635575733 	-2.2792838097 	-0.0342576245 
 C 	 4.7296142456 	-1.1466834943 	 0.868141661 
 C 	 5.6495412603 	 1.1506788064 	 0.8733902211 
 H 	 3.8319820549 	-3.1006243199 	 0.843367439 
 H 	 5.6795062693 	-1.4940523451 	 1.2642992074 
 H 	 6.5706981362 	 0.6832073748 	 1.2724437051 
 O 	 5.5957725047 	 2.3470014767 	 0.6866700173 
 H 	-1.3337272783 	-2.0748860599 	-0.4493063954 

 34
TS3b-i
 C 	 5.502484383 	-1.510412119 	-0.9591463877 
 C 	 4.1535189205 	-1.1876754571 	-0.9727000298 
 C 	 3.6641688712 	-0.3023901911 	-0.0126569628 
 C 	 4.5670886055 	 0.2087233391 	 0.9157376835 
 C 	 5.89907813 	-0.1804142987 	 0.8434000654 
 H 	 5.9027537989 	-2.1975646904 	-1.7003987758 
 H 	 3.4900765571 	-1.6144895828 	-1.7143487748 
 H 	 4.23085467 	 0.8988950916 	 1.6795998734 
 H 	 6.6175701204 	 0.2086630069 	 1.5606624451 
 N 	 6.3757577189 	-1.0245080735 	-0.0720724006 
 C 	 2.228425145 	 0.1144053323 	 0.04440421 
 O 	 1.9118524071 	 0.9294330162 	 0.9843274319 
 N 	 1.4756153792 	-0.4051661791 	-0.8893361287 
 N 	 0.1332899534 	-0.0482079504 	-0.8783578085 
 H 	-0.2327007482 	 0.1777678686 	-1.7915785582 
 H 	-0.7625817045 	 1.451012529 	 1.9548894597 
 C 	-0.6929481528 	-0.0689937373 	 0.1662661739 
 C 	-2.1442758169 	-0.0208033151 	-0.1162006531 
 H 	-0.378357985 	-0.7104400822 	 0.9848137221 
 O 	-0.4134315659 	 1.4952380366 	 1.0555992395 
 C 	-2.9793951142 	-0.980203776 	 0.4483150659 
 C 	-2.6873152678 	 0.9555643068 	-0.9538640756 
 C 	-4.343288499 	-0.9773901759 	 0.1592034051 
 H 	-2.5728325621 	-1.7392647745 	 1.1111355922 
 C 	-4.0484647305 	 0.9580683574 	-1.2422553259 
 H 	-2.0504171058 	 1.7325214968 	-1.364275232 
 C 	-4.8777100822 	-0.0065334651 	-0.6908304364 
 C 	-5.2014264289 	-2.0100300548 	 0.7676151052 
 H 	-4.4580269161 	 1.7232878971 	-1.8920033637 
 H 	-5.9415812734 	-0.0166354673 	-0.9020074991 
 H 	-4.6727350585 	-2.7236520823 	 1.4292092419 
 O 	-6.3951910802 	-2.1064682514 	 0.5848515445 
 H 	 0.6879574315 	 1.3151874456 	 1.0768961533 
 

 33
TS3c-i
 C 	-4.6781647433 	-2.0564506978 	-0.5786247132 
 C 	-3.5477059638 	-1.2910889253 	-0.3412441598 
 C 	-3.697282503 	 0.0485079334 	 0.0187798772 
 C 	-4.9967706039 	 0.5459069709 	 0.1187226409 
 C 	-6.0630282469 	-0.3065196646 	-0.1414023949 
 H 	-4.5765044737 	-3.1017593662 	-0.8592912107 
 H 	-2.5597509727 	-1.7279706604 	-0.4341126502 
 H 	-5.1762282208 	 1.5770929725 	 0.3947443947 
 H 	-7.0819216547 	 0.0659307091 	-0.0677759706 
 N 	-5.9265723711 	-1.5877001671 	-0.4851128511 
 C 	-2.4987809986 	 0.8822513582 	 0.2796526776 
 O 	-2.8597080989 	 2.1778713668 	 0.6196394211 
 N 	-1.3326508307 	 0.4805477672 	 0.1933961784 
 N 	-0.1011449202 	 0.049158784 	 0.2234893973 
 H 	 0.0629379541 	-0.8193454922 	-0.2806136745 
 H 	 0.2642125422 	 2.2135937945 	-1.2676731851 
 C 	 0.9717222059 	 1.024597074 	 0.089247939 
 C 	 2.2882543559 	 0.3352109466 	 0.3582438783 
 H 	 0.7826403461 	 1.7871693954 	 0.8548783729 
 O 	 1.0190382456 	 1.6237886786 	-1.182871994 
 C 	 3.3404961879 	 0.3966992288 	-0.54736535 
 C 	 2.4602628677 	-0.3708524818 	 1.5494914141 
 C 	 4.5491270077 	-0.243825627 	-0.266661435 
 H 	 3.2206795271 	 0.9482458589 	-1.4738426345 
 C 	 3.6653023031 	-1.0088534777 	 1.8337798122 
 H 	 1.642742219 	-0.4217500343 	 2.261635445 
 C 	 4.7120871291 	-0.9494717781 	 0.9276661634 
 C 	 5.6394875384 	-0.1566888534 	-1.2512196285 
 H 	 3.7797556521 	-1.5509120811 	 2.7661356737 
 H 	 5.6581813344 	-1.44004347 	 1.1301584015 
 H 	 5.3972586849 	 0.4284657621 	-2.1601523106 
 O 	 6.7321923754 	-0.6672820673 	-1.1222957461 
 H 	-2.0534538745 	 2.6666922434 	 0.8135682212 

 33
IN3a-i
 C 	-5.2004138553 	 1.4131465165 	 0.3137879424 
 C 	-3.8591333666 	 1.0596994139 	 0.3021567611 
 C 	-3.5251730572 	-0.2707686482 	 0.0505537695 
 C 	-4.5593462529 	-1.1796999363 	-0.1676634863 
 C 	-5.8684556855 	-0.7169916592 	-0.1350818208 
 H 	-5.4855290938 	 2.4433912916 	 0.5087539392 
 H 	-3.0980999789 	 1.8070632935 	 0.4888826279 
 H 	-4.3515684433 	-2.224214811 	-0.3628945248 
 H 	-6.6904599438 	-1.406695752 	-0.3066405963 
 N 	-6.198584234 	 0.5528366128 	 0.0995831729 
 C 	-2.1272159114 	-0.7251292615 	 0.0209244117 
 O 	-1.9557549432 	-2.0377411388 	-0.0104956673 
 N 	-1.1381040299 	 0.1138770311 	 0.022432222 
 N 	 0.0644329971 	-0.5564278034 	 0.002197248 
 H 	-1.0892666699 	 1.9975760441 	-0.31082812 
 H 	-1.1585929323 	 3.1329314154 	-1.343892819 
 C 	 1.1035186324 	 0.1917689741 	 0.0304819234 
 C 	 2.4540088312 	-0.3563188121 	 0.0155704411 
 H 	 0.9995982752 	 1.2791200826 	 0.0666288766 
 O 	-0.9862772197 	 2.9629490718 	-0.4148958892 
 C 	 2.7041664367 	-1.7322092574 	-0.0296538918 
 C 	 3.5388030928 	 0.5256858334 	 0.0481767793 
 C 	 4.0098555461 	-2.2062396239 	-0.0418300161 
 H 	 1.8729414286 	-2.4298777875 	-0.0551202697 
 C 	 4.8481696535 	 0.0508977263 	 0.0356238075 
 H 	 3.3542543012 	 1.5950932888 	 0.0834028857 
 C 	 5.0879099764 	-1.3116810521 	-0.009319067 
 C 	 4.2359414258 	-3.6621423681 	-0.0898837581 
 H 	 5.6755237106 	 0.7511626568 	 0.0610591507 
 H 	 6.0994165502 	-1.7032190096 	-0.0199485082 
 H 	 3.3136259317 	-4.275040506 	-0.1132263396 
 O 	 5.3270650969 	-4.1887946912 	-0.104227487 
 H 	-0.9834003589 	-2.1613417744 	-0.0373898577 

 33
TSeq-i
 C 	-5.4664679822 	-1.1099647224 	-0.1226985885 
 C 	-4.0869020185 	-0.9595627351 	-0.1123266877 
 C 	-3.5624465341 	 0.3288627556 	-0.0185239869 
 C 	-4.4490988299 	 1.400388512 	 0.0577933477 
 C 	-5.8123211177 	 1.1367248509 	 0.0402856098 
 H 	-5.9022463135 	-2.1027196289 	-0.1955758667 
 H 	-3.4434452733 	-1.8288686524 	-0.1778469526 
 H 	-4.0803904059 	 2.4163097874 	 0.1299756926 
 H 	-6.5248202101 	 1.955048503 	 0.0999375383 
 N 	-6.3255228496 	-0.0908612831 	-0.0479124915 
 C 	-2.1131713967 	 0.5863421841 	-0.0020593872 
 O 	-1.6600279979 	 1.7843958931 	 0.0312323436 
 N 	-1.2453993221 	-0.4243475447 	-0.0221909174 
 N 	-0.0256089035 	 0.1827956923 	-0.0023800632 
 H 	-0.4792877143 	 1.3564847063 	 0.0261001155 
 H 	-1.3089372519 	-2.2985842453 	 0.0661740381 
 C 	 1.0685208034 	-0.4838978747 	-0.0150593882 
 C 	 2.3846494544 	 0.1291138656 	 0.0027308354 
 H 	 1.0066254277 	-1.5717135273 	-0.0414497151 
 O 	-1.2964408901 	-3.2757711323 	 0.0587177831 
 C 	 3.4989882483 	-0.7142860088 	-0.0109582396 
 C 	 2.5854327281 	 1.5165866892 	 0.0319310917 
 C 	 4.7864082949 	-0.1849060909 	 0.0048121278 
 H 	 3.3618326922 	-1.7921111279 	-0.0340424858 
 C 	 3.8693734042 	 2.0433447501 	 0.0476399991 
 H 	 1.7354188506 	 2.1894581244 	 0.0422280535 
 C 	 4.9717450626 	 1.1990297713 	 0.0342374111 
 C 	 5.9387301835 	-1.1055206414 	-0.0100904827 
 H 	 4.0079672422 	 3.1183133488 	 0.0701702056 
 H 	 5.9805091067 	 1.5974892554 	 0.046047232 
 H 	 5.6755828487 	-2.180861384 	-0.03448533 
 O 	 7.0973865551 	-0.7531885449 	 0.0025584886 
 H 	-1.3196968916 	-3.5315685452 	 0.9835696698 

 33
IN3b-i
 C 	-5.3638565355 	 0.977107895 	-1.3658996569 
 C 	-4.05766116 	 0.516963745 	-1.2691611436 
 C 	-3.5786140982 	 0.1199949003 	-0.0216982755 
 C 	-4.4434434023 	 0.2073920437 	 1.0657421724 
 C 	-5.7324491284 	 0.6819753065 	 0.8613431125 
 H 	-5.7581517093 	 1.2918436097 	-2.3287862402 
 H 	-3.4239504228 	 0.4672638262 	-2.1456019921 
 H 	-4.1080563933 	-0.0922514966 	 2.0513992237 
 H 	-6.4232794835 	 0.757930699 	 1.6972346135 
 N 	-6.1997653064 	 1.0643716507 	-0.3283663434 
 C 	-2.1875224924 	-0.3920743943 	 0.1939985146 
 O 	-1.8342352331 	-0.7292754856 	 1.3434080968 
 N 	-1.4549968648 	-0.4345203448 	-0.9252613417 
 N 	-0.2036602201 	-0.8947893675 	-0.7270878989 
 H 	 0.0916535895 	-1.1244548943 	 0.2368127489 
 H 	 1.0571577091 	-0.832649996 	 2.6428630475 
 C 	 0.6232605263 	-1.0325965437 	-1.7130928538 
 C 	 1.9782406425 	-1.5258078443 	-1.6246418121 
 H 	 0.2327275569 	-0.744108965 	-2.6838831104 
 O 	 0.5935808164 	-1.5035801019 	 2.1350467021 
 C 	 2.7248132227 	-1.5307220377 	-2.8047543898 
 C 	 2.5673270732 	-1.9999965798 	-0.4364525371 
 C 	 4.0397526445 	-1.9908158509 	-2.8033505814 
 H 	 2.2923106263 	-1.175152177 	-3.7347653641 
 C 	 3.8739135572 	-2.457069915 	-0.441086389 
 H 	 2.00263184 	-2.010363145 	 0.4910190153 
 C 	 4.6142501341 	-2.453693478 	-1.6202564723 
 C 	 4.8355211531 	-1.9950373597 	-4.0456378114 
 H 	 4.318693756 	-2.8202903665 	 0.4782999918 
 H 	 5.639258132 	-2.8125952664 	-1.6240965117 
 H 	 5.8671993641 	-2.3807364203 	-3.9350129163 
 O 	 4.4285046029 	-1.6147053874 	-5.1209247771 
 H 	-0.3384420565 	-1.2072307788 	 2.0889306596 

 33
IN3c-i
 C 	-1.5023114393 	-4.1518830297 	-1.0433315195 
 C 	-1.3762805747 	-3.0655236312 	-0.1860562184 
 C 	-2.3065648701 	-2.030220498 	-0.2786029038 
 C 	-3.323750496 	-2.1491184982 	-1.2268115835 
 C 	-3.3479678484 	-3.2712636872 	-2.042163199 
 H 	-0.7937781945 	-4.9734158436 	-0.9796790098 
 H 	-0.5825475106 	-3.0485988693 	 0.5509202906 
 H 	-4.079733137 	-1.3802430562 	-1.3286841396 
 H 	-4.1249538216 	-3.3773898718 	-2.7945364274 
 N 	-2.4589404004 	-4.2637860659 	-1.9643000686 
 C 	-2.2558349782 	-0.8475485882 	 0.6049943406 
 O 	-3.4873080866 	-0.4049901323 	 0.9511450593 
 N 	-1.2437236754 	-0.2124373151 	 1.0440263425 
 N 	 0.0421811556 	-0.5966446234 	 0.7312219986 
 H 	 0.132306617 	-1.0144840643 	-0.1952103406 
 H 	-0.222833546 	 1.9002628865 	 0.2176652349 
 C 	 0.9479087583 	 0.5229280632 	 0.8774458888 
 C 	 2.3620328538 	 0.0500921598 	 0.6386886638 
 H 	 0.8422819107 	 0.8636254229 	 1.9152148642 
 O 	 0.6632320404 	 1.5917558557 	 0.0012780398 
 C 	 3.1657883095 	 0.6234981086 	-0.3328489891 
 C 	 2.8745865748 	-0.987822111 	 1.4259637848 
 C 	 4.472732781 	 0.1615458933 	-0.5238226895 
 H 	 2.790091065 	 1.4318510586 	-0.9483730507 
 C 	 4.1712549627 	-1.448596942 	 1.2411953637 
 H 	 2.2451790629 	-1.4355894655 	 2.1883965382 
 C 	 4.9744865113 	-0.8745738912 	 0.262653769 
 C 	 5.3386367546 	 0.7576331729 	-1.5528249389 
 H 	 4.553681697 	-2.2525303096 	 1.8603222466 
 H 	 5.9907975601 	-1.225650559 	 0.108025079 
 H 	 6.3522924199 	 0.3148998649 	-1.6168854538 
 O 	 5.0154768597 	 1.6612435942 	-2.2950716776 
 H 	-3.3724146556 	 0.4045801119 	 1.4655296456 

 33
TS4a-i
 C 	 4.0931751288 	-1.2758553753 	 1.9376356348 
 C 	 3.1118354223 	-0.8287803589 	 1.0660852748 
 C 	 3.4391539843 	-0.6507363758 	-0.2767365701 
 C 	 4.7444379728 	-0.9287370246 	-0.6767853537 
 C 	 5.6510037944 	-1.3702315963 	 0.2795948667 
 H 	 3.8596781784 	-1.4225696428 	 2.9887799408 
 H 	 2.1107790968 	-0.6174944645 	 1.4247623844 
 H 	 5.0500165835 	-0.8086720635 	-1.7082967276 
 H 	 6.6747728428 	-1.593565199 	-0.0091761849 
 N 	 5.3472699628 	-1.5455268369 	 1.5657088568 
 C 	 2.4039254613 	-0.1967285581 	-1.2350196212 
 O 	 2.8923082519 	-0.0435936414 	-2.4959799201 
 N 	 1.2321873089 	 0.071287553 	-0.9109451552 
 N 	-0.0200185382 	-0.0622408566 	-0.6781341557 
 H 	 1.1856438836 	 4.1591565889 	 0.9409206675 
 H 	-0.1131250053 	 4.8338778526 	 0.5375974614 
 C 	-0.7477440672 	 0.9166823574 	-0.2557760146 
 C 	-2.1668937957 	 0.7119260038 	 0.0014207148 
 H 	-0.3266828584 	 1.908366137 	-0.0831395678 
 O 	 0.4506465009 	 4.0850118049 	 0.3265656859 
 C 	-2.8028059934 	-0.5228086777 	-0.1803030615 
 C 	-2.93802915 	 1.7905609191 	 0.451262127 
 C 	-4.1615635014 	-0.6656437578 	 0.0795379852 
 H 	-2.2270366668 	-1.3759224522 	-0.5274090866 
 C 	-4.2994715913 	 1.6479195143 	 0.7120198889 
 H 	-2.4608427208 	 2.7550548498 	 0.5985022223 
 C 	-4.9195404587 	 0.4236823026 	 0.5287429301 
 C 	-4.7802330954 	-1.9850744115 	-0.1274594414 
 H 	-4.8707626868 	 2.5020971926 	 1.0596349167 
 H 	-5.9776985136 	 0.2914955861 	 0.7259513377 
 H 	-4.0852577933 	-2.7717956711 	-0.4822927645 
 O 	-5.9510808363 	-2.2399425021 	 0.0613362757 
 H 	 2.1671228988 	 0.212593804 	-3.0780725467 

 33
TS4b-i
 C 	 5.2926252612 	-1.7637661163 	 0.3579693786 
 C 	 3.9517857805 	-1.4298649252 	 0.4970184947 
 C 	 3.5024063855 	-0.2355148358 	-0.0621689542 
 C 	 4.4237924537 	 0.5639561001 	-0.7323336821 
 C 	 5.7420139665 	 0.1360904568 	-0.8161281776 
 H 	 5.6678729268 	-2.6896079315 	 0.7859437664 
 H 	 3.2758919391 	-2.086224272 	 1.0306767296 
 H 	 4.1113286286 	 1.5005261431 	-1.1784508956 
 H 	 6.4790967984 	 0.7426143451 	-1.3358043981 
 N 	 6.1828728277 	-1.0053749775 	-0.2846429591 
 C 	 2.0809927831 	 0.2249842193 	 0.0273243331 
 O 	 1.7317095543 	 1.2993392214 	-0.462876102 
 N 	 1.2692812736 	-0.6435144101 	 0.6884230982 
 N 	-0.1304202308 	-0.5221736319 	 0.5668285498 
 H 	 0.4590531354 	-1.5551980697 	 0.3606504665 
 H 	 0.8603004738 	 4.1904741521 	 0.758025111 
 C 	-0.8732261014 	 0.5171146677 	 0.45649823 
 C 	-2.309861966 	 0.4091846196 	 0.2456706257 
 H 	-0.4434069522 	 1.5099195835 	 0.5579059936 
 O 	 0.3820694578 	 3.6684343861 	 0.1098742927 
 C 	-2.9639778004 	-0.8189094318 	 0.1036272829 
 C 	-3.055574196 	 1.590601514 	 0.1795038133 
 C 	-4.338416944 	-0.8557237823 	-0.0936903173 
 H 	-2.3984032377 	-1.7448723241 	 0.1497839337 
 C 	-4.4329310224 	 1.5520898338 	-0.0202359235 
 H 	-2.5477619744 	 2.5444941936 	 0.28481659 
 C 	-5.0762777444 	 0.3338066458 	-0.1563740167 
 C 	-5.0009320118 	-2.1654346422 	-0.2376996696 
 H 	-4.996793706 	 2.4767679416 	-0.0688464091 
 H 	-6.1483911031 	 0.2812673687 	-0.3125519919 
 H 	-4.3228359292 	-3.0384619043 	-0.1734818663 
 O 	-6.1896741741 	-2.3178924515 	-0.4134762739 
 H 	 0.9780564481 	 2.9355593134 	-0.1115950527 

 33
TS4b-i-H2O
 C 	 5.5150127871 	 0.720954092 	 0.3030753654 
 C 	 4.1258767399 	 0.7434341011 	 0.3156269493 
 C 	 3.4391203658 	-0.4286327596 	 0.007390833 
 C 	 4.1833523423 	-1.5652397485 	-0.2940947335 
 C 	 5.5686546118 	-1.4785527257 	-0.2849568735 
 H 	 6.0725237272 	 1.6216434615 	 0.5456289758 
 H 	 3.6113883803 	 1.6609759935 	 0.5763848804 
 H 	 3.6832492161 	-2.4963839236 	-0.5321890951 
 H 	 6.1701428466 	-2.3515440585 	-0.5238969759 
 N 	 6.2361747677 	-0.3609682777 	 0.0072312194 
 C 	 1.9450441225 	-0.5416921264 	-0.0047152844 
 O 	 1.383697483 	-1.6326846255 	-0.0371492596 
 N 	 1.3014830531 	 0.6469362664 	 0.012903553 
 N 	-0.0436700413 	 0.7953400893 	-0.0041596085 
 H 	-0.0436586224 	 1.9440811936 	-0.0652631989 
 H 	 0.9946392485 	 3.4539655749 	-0.8786083969 
 C 	-0.9829251077 	-0.08335645 	 0.0342284359 
 C 	-2.3876109185 	 0.2897263691 	 0.0105054584 
 H 	-0.7075163152 	-1.1301812478 	 0.0858670555 
 O 	 0.9200354495 	 2.9881418414 	-0.0428969185 
 C 	-3.3249563122 	-0.7391469357 	 0.0796530346 
 C 	-2.8349681518 	 1.6199072714 	-0.0783287587 
 C 	-4.6890766926 	-0.4502142735 	 0.0629305147 
 H 	-3.0046021769 	-1.7740916239 	 0.1475598663 
 C 	-4.1890277689 	 1.9055956309 	-0.0950569241 
 H 	-2.124655891 	 2.4379629878 	-0.1356202664 
 C 	-5.1198624352 	 0.8723331652 	-0.0243226942 
 C 	-5.6882065735 	-1.5330772904 	 0.1364778846 
 H 	-4.5220199977 	 2.9347435814 	-0.1641077517 
 H 	-6.1833427487 	 1.0921062137 	-0.0376304917 
 H 	-6.7420080381 	-1.1945433678 	 0.1153247152 
 O 	-5.417476269 	-2.7108836699 	 0.2146718377 
 H 	 1.5547009194 	 1.7957932712 	-0.0574473476 

 33
TS4c-i
 C 	 2.6816639459 	 2.2448074492 	-0.4676740297 
 C 	 2.1339557027 	 0.97141891 	-0.5622986191 
 C 	 2.9080533922 	-0.1096450128 	-0.1443431803 
 C 	 4.189476732 	 0.1379738482 	 0.3455513668 
 C 	 4.633908969 	 1.4515364886 	 0.4029002592 
 H 	 2.103803408 	 3.1066696089 	-0.7900595277 
 H 	 1.1346003147 	 0.8223501985 	-0.9482231802 
 H 	 4.8218776847 	-0.6776682817 	 0.6742706565 
 H 	 5.6267924624 	 1.6736233942 	 0.7840965024 
 N 	 3.9030454256 	 2.4944057698 	 0.0054255545 
 C 	 2.4337592739 	-1.4981964164 	-0.20643447 
 O 	 3.2225639016 	-2.5106208121 	-0.0688182882 
 N 	 1.2390386337 	-2.0104428182 	-0.3878108062 
 N 	 0.0516167341 	-1.2986348365 	-0.5672031474 
 H 	-0.3064411883 	-1.5070597683 	-1.4978777766 
 H 	-0.5369923768 	-3.5668829859 	 0.6059347295 
 C 	-0.9459210985 	-1.6845816696 	 0.4188696937 
 C 	-2.1820186129 	-0.8418409646 	 0.2080750836 
 H 	-0.5090089629 	-1.4606635852 	 1.399978377 
 O 	-1.3070994654 	-3.0465434132 	 0.358649491 
 C 	-3.408847458 	-1.4120230259 	-0.107872573 
 C 	-2.092472271 	 0.5448669169 	 0.33220611 
 C 	-4.5317676379 	-0.6042784794 	-0.3034393999 
 H 	-3.4936038346 	-2.4897653889 	-0.1989936334 
 C 	-3.2101160339 	 1.3534498501 	 0.14204804 
 H 	-1.137414964 	 0.9963665051 	 0.5817327724 
 C 	-4.4321610609 	 0.7830834079 	-0.1783876312 
 C 	-5.812653501 	-1.2458025507 	-0.6390710369 
 H 	-3.1199940533 	 2.4292347036 	 0.2464921226 
 H 	-5.3145341407 	 1.3953767697 	-0.3308778248 
 H 	-5.7736651386 	-2.3509740372 	-0.7061627679 
 O 	-6.8539955673 	-0.6552202363 	-0.8355703158 
 H 	 2.055886746 	-3.0576118575 	-0.2472142308 

 33
IN4a-i
 C 	-1.4655404157 	-4.2859071525 	-0.9563899562 
 C 	-1.2601407086 	-2.9122505543 	-0.9672356564 
 C 	-2.1127430005 	-2.1076959828 	-0.2140826313 
 C 	-3.1337829119 	-2.7262421663 	 0.5061465677 
 C 	-3.2382682747 	-4.1098943625 	 0.4610832906 
 H 	-0.8190425056 	-4.9324888158 	-1.5438302016 
 H 	-0.4618232208 	-2.4855146062 	-1.5587331456 
 H 	-3.8298017379 	-2.1427780521 	 1.0965298963 
 H 	-4.018295517 	-4.6133341711 	 1.0260116586 
 N 	-2.4261798547 	-4.8888289716 	-0.2545061993 
 C 	-2.0015949232 	-0.63099402 	-0.1806403919 
 O 	-3.1797002626 	-0.0231710795 	-0.1873451879 
 N 	-0.9293985034 	 0.089412494 	-0.1329041777 
 N 	 0.2501605472 	-0.6021128168 	-0.0330124631 
 H 	-1.4836819951 	 2.0109639277 	-0.0534201431 
 H 	-2.3778982675 	 3.109129272 	-0.6858796419 
 C 	 1.2876398966 	 0.1413859237 	-0.1226338325 
 C 	 2.6354752232 	-0.4097190613 	-0.0204598819 
 H 	 1.1904672119 	 1.219751064 	-0.2801760447 
 O 	-2.3270042463 	 2.4918969034 	 0.0495157473 
 C 	 2.8675214457 	-1.7753370825 	 0.1777200178 
 C 	 3.7329311143 	 0.4499869633 	-0.1250408211 
 C 	 4.1669793932 	-2.2603018346 	 0.2678292534 
 H 	 2.0232022728 	-2.4533983072 	 0.2604251451 
 C 	 5.0359246077 	-0.0352820384 	-0.0341275175 
 H 	 3.5638282887 	 1.5115547197 	-0.2792797444 
 C 	 5.2579777137 	-1.3873895607 	 0.1619151561 
 C 	 4.3709253152 	-3.7045414517 	 0.4758327305 
 H 	 5.8726538697 	 0.6494494566 	-0.1176509694 
 H 	 6.2639941587 	-1.7862001356 	 0.2353606445 
 H 	 3.4390116702 	-4.2992968968 	 0.5442653212 
 O 	 5.4532132544 	-4.2422542276 	 0.5700327073 
 H 	-3.0422356378 	 0.9582015235 	-0.1167001192 

 33
IN4c-i
 C 	 5.0014734183 	-3.2129969407 	 1.5595819046 
 C 	 3.8954124034 	-2.4517653848 	 1.1987753851 
 C 	 3.7697791739 	-2.0554925193 	-0.1299234758 
 C 	 4.7622689703 	-2.4321146573 	-1.029886301 
 C 	 5.8193507552 	-3.2030761482 	-0.567191407 
 H 	 5.1286589457 	-3.5264519731 	 2.5921288368 
 H 	 3.1779811437 	-2.1594280255 	 1.9574187852 
 H 	 4.7050060507 	-2.1321522289 	-2.0694159915 
 H 	 6.6014210291 	-3.5206677754 	-1.2513862842 
 N 	 5.9481594251 	-3.5928879873 	 0.7025989217 
 C 	 2.6385262983 	-1.2152549818 	-0.6297588929 
 O 	 2.8017542588 	-0.4121529853 	-1.5463932766 
 N 	 1.451506964 	-1.4155019507 	-0.0200747981 
 N 	 0.3069695865 	-0.6590397677 	-0.231640334 
 H 	 0.4635033838 	 0.3049802275 	 0.050067247 
 H 	 1.2800415945 	 0.0315733096 	-2.3678543747 
 C 	-0.2815415964 	-0.7332216125 	-1.5603631197 
 C 	-1.758354745 	-0.4020586821 	-1.4718047735 
 H 	-0.1731443993 	-1.7837837057 	-1.8663856448 
 O 	 0.317375421 	 0.1203465216 	-2.5016416757 
 C 	-2.5536667063 	-1.049864623 	-0.5295503039 
 C 	-2.3518006543 	 0.5149537246 	-2.3342286574 
 C 	-3.9192937841 	-0.7842076237 	-0.4507376442 
 H 	-2.1039060269 	-1.7631364233 	 0.1555302612 
 C 	-3.7194098006 	 0.7876856871 	-2.2565387218 
 H 	-1.7365115743 	 1.0194915492 	-3.0693076462 
 C 	-4.506476777 	 0.1425603165 	-1.3197603732 
 C 	-4.7190084027 	-1.4928161878 	 0.5599175414 
 H 	-4.1610291446 	 1.5090207863 	-2.935857811 
 H 	-5.570278335 	 0.3412236355 	-1.2449896064 
 H 	-4.1451820265 	-2.1980745863 	 1.1933760046 
 O 	-5.9126625218 	-1.3513752657 	 0.7251679367 
 H 	 1.3578063724 	-2.1485144117 	 0.6664992392 

 33
TS5a-i
 C 	 4.3153032943 	-1.9270294297 	-0.0060456056 
 C 	 3.3108082921 	-0.9675828363 	 0.0024539616 
 C 	 3.6850000162 	 0.375637756 	 0.0046017849 
 C 	 5.0440852184 	 0.6893450105 	-0.0018924087 
 C 	 5.9629225564 	-0.3503847314 	-0.0103722899 
 H 	 4.0545726889 	-2.9817899928 	-0.0077681131 
 H 	 2.2677913611 	-1.2536018357 	 0.0073377322 
 H 	 5.3717196237 	 1.7217362703 	-0.0003593776 
 H 	 7.0277799433 	-0.134969469 	-0.0156545583 
 N 	 5.6172793565 	-1.6389683944 	-0.0124469368 
 C 	 2.7135290694 	 1.471422759 	 0.0138955329 
 O 	 3.0532764258 	 2.7146724035 	 0.0219316995 
 N 	 1.3916888565 	 1.4839638204 	 0.0162199581 
 N 	 0.5711085859 	 0.4176321968 	 0.0087181452 
 H 	-5.1062074303 	 3.6598373039 	-0.6085040606 
 H 	-5.1991798046 	 2.2935306627 	 0.0750629596 
 C 	-0.6808120693 	 0.6973893828 	 0.013704243 
 C 	-1.7003282097 	-0.3446596727 	 0.0064212496 
 H 	-1.0198779419 	 1.7367364509 	 0.0238487341 
 O 	-4.7731286713 	 3.1628218379 	 0.1419611746 
 C 	-3.0409857146 	 0.0315326596 	 0.0148623267 
 C 	-1.3752695801 	-1.7122257365 	-0.0092287705 
 C 	-4.0452074062 	-0.9405198321 	 0.0087414779 
 H 	-3.3108193073 	 1.0835133118 	 0.0258327813 
 C 	-2.3692711445 	-2.6763299377 	-0.0160362736 
 H 	-0.3315341519 	-2.0057112132 	-0.0161633018 
 C 	-3.7076943924 	-2.2946367084 	-0.0073122043 
 C 	-5.4667793836 	-0.5748815518 	 0.0191140261 
 H 	-2.1038066214 	-3.7274790326 	-0.0282554069 
 H 	-4.4927948828 	-3.0448871743 	-0.0126313748 
 H 	-6.1663109151 	-1.4305621185 	 0.005626738 
 O 	-5.9036880949 	 0.5603255564 	 0.041277765 
 H 	 1.7500354334 	 2.7620572845 	 0.0243103921

 34
TS5a-i-H2O
 C                  3.14708600   -2.40654200    0.80687700
 C                  2.52261000   -1.16634200    0.85107100
 C                  3.03834100   -0.13698100    0.06724800
 C                  4.15776600   -0.40446200   -0.71788100
 C                  4.69058100   -1.68629900   -0.70459200
 H                  2.77075700   -3.22229400    1.41850100
 H                  1.66402700   -1.01160000    1.49045200
 H                  4.60151800    0.37108100   -1.33064800
 H                  5.55398700   -1.92196700   -1.32109200
 N                  4.20519600   -2.67921600    0.04210200
 C                  2.49517100    1.24586400    0.07744300
 O                  3.35091400    2.20155900    0.05780300
 N                  1.21049700    1.55326800    0.09585200
 N                  0.29433600    0.55309900    0.00684100
 H                  1.57440700    4.40063000   -0.75241000
 H                  1.14713600    2.90838400    0.05946400
 C                 -0.92653800    0.93368000    0.05709000
 C                 -2.02643300   -0.02205900   -0.03659000
 H                 -1.18738700    1.98980600    0.17243400
 O                  1.71155700    3.91895200    0.07001500
 C                 -3.33566400    0.44753900    0.01788400
 C                 -1.80384500   -1.40283200   -0.17750300
 C                 -4.40929800   -0.44150700   -0.06744400
 H                 -3.53742100    1.50896000    0.12700700
 C                 -2.86756100   -2.28598800   -0.26081900
 H                 -0.78330200   -1.76728200   -0.21995900
 C                 -4.17469700   -1.80896900   -0.20639600
 C                 -5.79787700    0.04517700   -0.01271000
 H                 -2.68089400   -3.34874300   -0.36865900
 H                 -5.01374600   -2.49560200   -0.27119900
 H                 -6.56955400   -0.74546700   -0.09196100
 O                 -6.11823400    1.20837800    0.10800200
 H                  2.67852300    3.25124800    0.02587500


 33
TS5c-i
 C 	 5.544415453 	-3.2033868911 	-0.8171796971 
 C 	 4.2777518193 	-2.7708031001 	-0.443138983 
 C 	 4.1702406918 	-1.6162118498 	 0.328500092 
 C 	 5.3416326827 	-0.9614644893 	 0.6982048292 
 C 	 6.5563607525 	-1.4725444037 	 0.2629251495 
 H 	 5.6534097217 	-4.106576252 	-1.4114991884 
 H 	 3.4103955614 	-3.3538411174 	-0.7326624915 
 H 	 5.3006811383 	-0.06903328 	 1.3112050068 
 H 	 7.4834557548 	-0.9721073327 	 0.5293305814 
 N 	 6.6702754417 	-2.573198803 	-0.4828906081 
 C 	 2.8651576576 	-1.0694010044 	 0.8094579973 
 O 	 2.8069789727 	-0.45394719 	 1.8885825376 
 N 	 1.8121725764 	-1.2621708069 	 0.0087432737 
 N 	 0.4821540005 	-0.9484007309 	 0.3056787588 
 H 	 0.2644766971 	-0.837638137 	 1.7522678087 
 H 	 1.2997177478 	 0.1867300827 	 2.3738383306 
 C 	 0.3098292581 	 0.4127122157 	 0.6310271005 
 C 	-1.0305675867 	 0.9945128987 	 0.2975897747 
 H 	 1.1353803213 	 1.0883983023 	 0.3971879326 
 O 	 0.3181764655 	 0.2278977216 	 2.1986907368 
 C 	-1.9333900606 	 0.2910677025 	-0.4898069353 
 C 	-1.3715859632 	 2.2694247854 	 0.7521038902 
 C 	-3.1693985039 	 0.8529746692 	-0.8140509692 
 H 	-1.6593684589 	-0.6952675725 	-0.8507009197 
 C 	-2.6021762748 	 2.8337966851 	 0.4285713981 
 H 	-0.6706564271 	 2.8251775351 	 1.3675195169 
 C 	-3.5044544951 	 2.1282120297 	-0.3529393579 
 C 	-4.1017885016 	 0.0782476546 	-1.6490822742 
 H 	-2.8511855743 	 3.8258820499 	 0.7888926675 
 H 	-4.4678263129 	 2.5517369348 	-0.6163723025 
 H 	-3.7283850371 	-0.9175533953 	-1.9588564006 
 O 	-5.2004224465 	 0.4579435367 	-1.9950268465 
 H 	 1.9508698989 	-1.733704148 	-0.8727472785 

 33
PR-i
 C 	-5.2312449783 	-0.3109600523 	 1.1468351786 
 C 	-3.8614493907 	-0.0847115982 	 1.0735597073 
 C 	-3.4076130123 	 1.0191353784 	 0.3566782608 
 C 	-4.3525810908 	 1.8465859737 	-0.2441784188 
 C 	-5.6960336192 	 1.5220659378 	-0.1226274417 
 H 	-5.6098718535 	-1.1593624145 	 1.710723698 
 H 	-3.1804765022 	-0.7504419491 	 1.590486067 
 H 	-4.0403387621 	 2.7240057149 	-0.7981418221 
 H 	-6.4511755601 	 2.1447159536 	-0.5949330763 
 N 	-6.1418158171 	 0.4645858659 	 0.5594227408 
 C 	-1.960871801 	 1.3933435633 	 0.244464185 
 O 	-1.6113388597 	 2.5614468647 	 0.1904439037 
 N 	-1.1052130907 	 0.3346511998 	 0.2023592038 
 N 	 0.2281792767 	 0.5543276035 	 0.141632256 
 H 	-2.1884627029 	-2.7503250126 	-0.9699741452 
 H 	-1.991274031 	-3.097994942 	 0.5036029349 
 C 	 0.9739051491 	-0.4786532919 	 0.0226712592 
 C 	 2.428277492 	-0.3530058625 	-0.0414714661 
 H 	 0.5534797795 	-1.4866864385 	-0.0369424497 
 O 	-1.7037069978 	-2.488211011 	-0.1819549735 
 C 	 3.1982433833 	-1.5043146396 	-0.1771073556 
 C 	 3.0737288865 	 0.8933017889 	 0.0291867645 
 C 	 4.5908196463 	-1.4190821007 	-0.2425524445 
 H 	 2.7267329308 	-2.4808836559 	-0.234015452 
 C 	 4.4544898034 	 0.9796733449 	-0.0360839829 
 H 	 2.4728077127 	 1.7896894715 	 0.1357413788 
 C 	 5.2189286834 	-0.1763290114 	-0.1722521287 
 C 	 5.4147475543 	-2.6307100987 	-0.3865843004 
 H 	 4.9389193194 	 1.9482848896 	 0.0192443162 
 H 	 6.3021997591 	-0.1164018363 	-0.2238172707 
 H 	 6.5061297726 	-2.4465057499 	-0.4271247531 
 O 	 4.9775589344 	-3.7593649185 	-0.4590014364 
 H 	-1.4588092739 	-0.6259264267 	 0.1252883632 

