// R. E. A. Kelly and L. N. Kantorovich ************************ // ************************************************************* // HETEROPAIR GEOMETRY FILES PRODUCED BY SIESTA **************** // ************************************************************* // NOTATION - XNYM(S) // X - molecule 1 // Y - molecule 2 // N - site from molecule 1 involved in // bonding with molecule 2 // M - site from molecule 2 involved in // bonding with molecule 1 // S - the relative stability of a pair with // respect to its subset. // Note that chirality is not indicated. // ************************************************************* // TO USE A GEOMETRY FILE: // Do not copy names, i.e. do not include lines beginning with // "//". // ************************************************************* // AC PAIRS // A5C7(1) 28 C -0.0353171330 -0.0651110834 -0.0057181823 0 0 0 C -0.1799889663 2.2664596027 -0.0166706132 0 0 0 C 1.3923495647 0.0587004833 -0.0049730642 0 0 0 C 1.8977186951 1.3909950678 -0.0081732736 0 0 0 C 3.5299780397 -0.0887419045 -0.0003101635 0 0 0 C 4.1864074930 4.6695808183 0.0107232141 0 0 0 C 4.4086074069 7.0092827338 0.0376457208 0 0 0 C 2.9741392889 7.2214561292 0.0360090042 0 0 0 C 2.2008239697 6.0652049312 0.0174624883 0 0 0 N -0.8082031191 1.0635306344 -0.0134476149 0 0 0 N 1.1526721830 2.5372619451 -0.0135219997 0 0 0 N 3.2722734635 1.2739426560 -0.0051591912 0 0 0 N 2.4334899705 -0.8682947876 -0.0002194101 0 0 0 N -0.6625203806 -1.2825340759 0.0067812126 0 0 0 N 2.7779989460 4.8283185169 0.0062739078 0 0 0 N 4.9859422804 5.7921142004 0.0213648175 0 0 0 N 5.2656284080 8.0900418035 0.0971766218 0 0 0 H 4.5716830147 -0.4784269273 0.0036098629 0 0 0 H 3.9313536269 2.1376194875 -0.0050240325 0 0 0 H -0.8567344485 3.1563240470 -0.0229685902 0 0 0 H -1.6870119810 -1.3171259948 -0.0188085676 0 0 0 H -0.1060020175 -2.1428956105 -0.0114144598 0 0 0 H 1.0856083028 6.0887438955 0.0119421792 0 0 0 H 2.5105339905 8.2303385809 0.0527585273 0 0 0 H 2.1378409868 3.9567662555 -0.0041106398 0 0 0 H 6.2592793413 7.8884076913 -0.0761541270 0 0 0 H 4.9212085036 9.0265699991 -0.1378137228 0 0 0 O 4.6819142097 3.5036215029 -0.0004160751 0 0 0 // A5C5(2) 28 C -0.0053651528 -0.1125970544 -0.0424324162 0 0 0 C -0.2723755827 2.2072956861 0.0182909624 0 0 0 C 1.4127142531 0.0852188182 -0.0230778499 0 0 0 C 1.8466234486 1.4429628752 0.0161482894 0 0 0 C 3.5559844295 0.0466859328 0.0107494174 0 0 0 C 5.8993154028 3.8213692925 0.1102111413 0 0 0 C 3.8381998019 5.0297024399 0.0695063120 0 0 0 C 4.5299260583 6.3182910623 0.0674159524 0 0 0 C 5.9141760489 6.2861115184 0.0917208786 0 0 0 N -0.8361794701 0.9724973258 -0.0155736209 0 0 0 N 1.0433426303 2.5478701431 0.0351167844 0 0 0 N 3.2253765568 1.3931608204 0.0359441461 0 0 0 N 2.5009228635 -0.7871178088 -0.0246107954 0 0 0 N -0.5687557459 -1.3648922556 -0.1234188151 0 0 0 N 6.5724340778 5.0827699956 0.1135217408 0 0 0 N 4.5133027497 3.8512473996 0.0909716277 0 0 0 N 2.4792141919 4.9968440014 0.0508682575 0 0 0 H 4.6189186790 -0.2801233930 0.0197875857 0 0 0 H 3.8507840229 2.2724233433 0.0633959089 0 0 0 H -0.9945866922 3.0606220231 0.0364621937 0 0 0 H -1.5728900226 -1.4434557382 0.0772912606 0 0 0 H 0.0353550835 -2.1755469301 0.0548583946 0 0 0 H 6.5398772126 7.2084781782 0.0959624008 0 0 0 H 3.9786969687 7.2816239326 0.0506498566 0 0 0 H 7.6001269746 5.0288930919 0.1293125450 0 0 0 H 1.9137047594 4.0862778129 0.0490099014 0 0 0 H 1.9787881774 5.8916347667 0.0259737824 0 0 0 O 6.5810510009 2.7734419786 0.1241754814 0 0 0 // A2C7(3) 28 C -0.0443806484 0.0272489513 0.0365708020 0 0 0 C -0.1405958567 2.3890355024 0.0335676350 0 0 0 C 1.3907831884 0.1656277640 0.0143856080 0 0 0 C 1.8979576790 1.4926132382 0.0054602883 0 0 0 C 3.5277663308 -0.0389441931 -0.0140128370 0 0 0 C -4.1412600917 -0.3100921825 0.0920534088 0 0 0 C -6.2811355215 0.6584111918 0.0539694409 0 0 0 C -5.7530174592 2.0090277237 0.0293984762 0 0 0 C -4.3648024155 2.1071693504 0.0399898860 0 0 0 N -0.7899840031 1.1880299230 0.0455339610 0 0 0 N 1.1846378525 2.6546549444 0.0139499173 0 0 0 N 3.2790814075 1.3326494503 -0.0128109506 0 0 0 N 2.4164060963 -0.7816960785 0.0022141844 0 0 0 N -0.6709117154 -1.1703850426 0.0483653672 0 0 0 N -3.5805111095 0.9923877232 0.0689954412 0 0 0 N -5.5147072048 -0.4473233193 0.0882715437 0 0 0 N -7.6481200412 0.4535188131 -0.0023660345 0 0 0 H 4.5636824259 -0.4425182905 -0.0272094901 0 0 0 H 3.9719925281 2.0921921297 -0.0230854690 0 0 0 H -0.8090859645 3.2858982702 0.0414715018 0 0 0 H -1.7385558857 -1.2385190896 0.0761935015 0 0 0 H -0.0766646639 -2.0074828468 0.0430924230 0 0 0 H -3.8350434508 3.0887456033 0.0236439050 0 0 0 H -6.4000960586 2.9107035436 -0.0025480424 0 0 0 H -2.4989903167 1.0779530603 0.0671246769 0 0 0 H -7.9608645622 -0.5041125081 0.2068181150 0 0 0 H -8.2804772269 1.2189291712 0.2553289768 0 0 0 O -3.3664997540 -1.3083521648 0.1215557651 0 0 0 // A2C5(4) 28 C -0.0225293873 0.1137133569 -0.0028581222 0 0 0 C -0.1145705743 2.4729132373 -0.0045048943 0 0 0 C 1.4132810347 0.2490559898 -0.0021782210 0 0 0 C 1.9235349462 1.5747273698 -0.0035050250 0 0 0 C 3.5505472578 0.0396617098 -0.0005810488 0 0 0 C -4.0320482719 -2.4105136866 0.0023642205 0 0 0 C -4.2490482495 -0.0345208313 0.0090224792 0 0 0 C -5.7094884951 -0.1042608032 0.0126049017 0 0 0 C -6.2696316111 -1.3714728989 0.0109907963 0 0 0 N -0.7677043313 1.2747022444 -0.0040885254 0 0 0 N 1.2127635769 2.7378398233 -0.0048029068 0 0 0 N 3.3048037804 1.4119768144 -0.0023737351 0 0 0 N 2.4374158718 -0.7000574576 -0.0003656123 0 0 0 N -0.6490283683 -1.0842758954 -0.0015618206 0 0 0 N -5.4631774291 -2.4813774055 0.0072183013 0 0 0 N -3.4723015318 -1.1453450257 0.0024236275 0 0 0 N -3.6157033382 1.1688287688 0.0103913332 0 0 0 H 4.5850068370 -0.3676993915 -0.0003206925 0 0 0 H 3.9977861865 2.1714181739 -0.0026497412 0 0 0 H -0.7817864471 3.3712250760 -0.0037135811 0 0 0 H -1.7119563158 -1.1566332895 -0.0013934279 0 0 0 H -0.0663057396 -1.9295204921 -0.0029589072 0 0 0 H -7.3707123958 -1.5441765732 0.0120081882 0 0 0 H -6.3457616087 0.8052616631 0.0163111728 0 0 0 H -5.8540650617 -3.4334108062 0.0038872867 0 0 0 H -2.5444044741 1.2263863791 0.0034687070 0 0 0 H -4.1816599376 2.0232791693 0.0222558456 0 0 0 O -3.3731528300 -3.4724498973 -0.0009068987 0 0 0 // A1C7(5) 28 C 0.0439174225 0.0051282709 -0.0079380755 0 0 0 C -0.2374462927 2.3404361182 0.0010349479 0 0 0 C 1.4708632157 0.2440414513 -0.0081992028 0 0 0 C 1.8639862289 1.6130463052 -0.0031647841 0 0 0 C 3.6394434497 0.2503919729 -0.0104004160 0 0 0 C 1.7460786629 -4.2521967334 0.0120140049 0 0 0 C 3.1704739499 -6.1235852649 0.0411135393 0 0 0 C 4.3708032081 -5.3070054654 0.0327891618 0 0 0 C 4.1569390977 -3.9325811593 0.0114676850 0 0 0 N -0.7866323099 1.1001955484 -0.0036654594 0 0 0 N 1.0719609029 2.7148798614 0.0019839474 0 0 0 N 3.2575222788 1.5805818550 -0.0046577799 0 0 0 N 2.5966972318 -0.5908640442 -0.0127020650 0 0 0 N -0.5184461773 -1.2276877497 -0.0121861288 0 0 0 N 2.8943902789 -3.4167469474 0.0026096783 0 0 0 N 1.9221496417 -5.6227103070 0.0269614610 0 0 0 N 3.2777158191 -7.5008805919 0.1098590258 0 0 0 H 4.7079948637 -0.0548141417 -0.0124753512 0 0 0 H 3.8712381443 2.4052192033 -0.0028528125 0 0 0 H -0.9735109812 3.1824479490 0.0048162288 0 0 0 H -1.5462287506 -1.2460067691 -0.0109312797 0 0 0 H 0.0225985360 -2.1358913894 -0.0101281718 0 0 0 H 4.9966429659 -3.1985567803 0.0031103112 0 0 0 H 5.3948503113 -5.7355919101 0.0500747198 0 0 0 H 2.7406353613 -2.3568638444 -0.0078490965 0 0 0 H 2.4089008629 -8.0225953504 -0.0679925598 0 0 0 H 4.1583662987 -7.9507995916 -0.1615587694 0 0 0 O 0.6066020810 -3.7159802057 0.0002608558 0 0 0 // A1C5(6) 28 C 0.1077313967 0.0134220667 0.0173001521 0 0 0 C -0.1866775527 2.3461151139 -0.0134317612 0 0 0 C 1.5334846610 0.2621834307 0.0170956325 0 0 0 C 1.9200000460 1.6325004991 -0.0015656375 0 0 0 C 3.7000299810 0.2755181985 0.0207046477 0 0 0 C -0.3258803451 -4.6880098467 0.1062601988 0 0 0 C 2.0243802765 -4.3151015266 0.0647941952 0 0 0 C 2.3172030389 -5.7476771571 0.0695913842 0 0 0 C 1.2275256373 -6.6027978806 0.0949500853 0 0 0 N -0.7294359435 1.1032535076 0.0024684605 0 0 0 N 1.1207175718 2.7293185665 -0.0179510354 0 0 0 N 3.3142355047 1.6058018868 0.0010785214 0 0 0 N 2.6610969110 -0.5695790044 0.0308403084 0 0 0 N -0.4396848481 -1.2247735977 0.0298248475 0 0 0 N -0.0446650769 -6.0917651419 0.1143665849 0 0 0 N 0.7607707453 -3.8291821075 0.0808186285 0 0 0 N 3.0437751409 -3.4136102367 0.0427962372 0 0 0 H 4.7693521691 -0.0272060176 0.0273252926 0 0 0 H 3.9257150344 2.4321046856 -0.0115257871 0 0 0 H -0.9281122926 3.1836508742 -0.0236688811 0 0 0 H -1.4660516579 -1.2862773238 0.0321043239 0 0 0 H 0.1104251745 -2.1239048096 0.0508384823 0 0 0 H 1.3297205389 -7.7124475042 0.1015624565 0 0 0 H 3.3554666515 -6.1408725045 0.0517062028 0 0 0 H -0.8721418791 -6.7037195321 0.1319141137 0 0 0 H 2.8597744370 -2.3660844175 0.0399649416 0 0 0 H 4.0071346511 -3.7625232691 0.0296170047 0 0 0 O -1.5205401233 -4.3178238736 0.1221387570 0 0 0 // AG PAIRS // A5G6(1) 31 C -0.0940864628 0.0315947342 0.0348353828 0 0 0 C -0.1853827804 2.3627370471 -0.0427381896 0 0 0 C 1.3345701038 0.1264870857 0.0570439961 0 0 0 C 1.8715563500 1.4471337935 0.0336606209 0 0 0 C 3.4663663541 -0.0753408054 0.0828922254 0 0 0 C 4.3134067979 4.6407686541 -0.0123118338 0 0 0 C 6.5102294379 7.4726135390 0.0086257133 0 0 0 C 5.0547802120 5.8911482629 -0.0073615459 0 0 0 C 2.3036548053 6.1057799443 -0.0145460254 0 0 0 C 4.3050204950 7.1025751222 -0.0021897994 0 0 0 N -0.8407034544 1.1757957554 -0.0213424576 0 0 0 N 1.1523101999 2.6094840111 -0.0133024869 0 0 0 N 3.2432746681 1.2936457083 0.0537821344 0 0 0 N 2.3511401137 -0.8257785688 0.0866182205 0 0 0 N -0.7487035126 -1.1732356986 0.0990354484 0 0 0 N 2.9117943303 4.8611630618 -0.0289303390 0 0 0 N 2.9486946621 7.2801720613 0.0043524446 0 0 0 N 5.2621704163 8.1040347445 0.0082371501 0 0 0 N 6.4281239567 6.1428790689 0.0006333188 0 0 0 N 0.9146513266 6.1057773301 -0.0812802139 0 0 0 H 4.4976105968 -0.4909079009 0.1005184856 0 0 0 H 3.9395890481 2.1203571578 0.0334901608 0 0 0 H -0.8490747038 3.2619568946 -0.1002067695 0 0 0 H -1.7551480505 -1.1798859885 -0.1046630340 0 0 0 H -0.2040957675 -2.0311350488 -0.0464319976 0 0 0 H 7.4569655666 8.0550211711 0.0144204670 0 0 0 H 5.0697905396 9.1143077311 0.0135103377 0 0 0 H 2.2606281050 4.0096772329 -0.0432684284 0 0 0 H 0.4916829826 7.0006552224 0.1984971702 0 0 0 H 0.4355793599 5.2643084854 0.2674754407 0 0 0 O 4.7882452114 3.4698830924 -0.0023396539 0 0 0 // A2G6(2) 31 C -0.0846514206 0.0866839776 -0.0960326565 0 0 0 C -0.2799991364 2.3879115459 0.4061564685 0 0 0 C 1.3420579331 0.2911093214 -0.1037571154 0 0 0 C 1.7937018490 1.6112421907 0.1673801228 0 0 0 C 3.4850664641 0.1915526795 -0.1852093770 0 0 0 C -4.1650336657 -0.4591045640 -0.0189844825 0 0 0 C -7.7108044724 -0.9989585037 0.0865247863 0 0 0 C -5.6205326400 -0.5001079186 0.0130599237 0 0 0 C -4.4714258506 2.0011971817 -0.1889217050 0 0 0 C -6.3143505816 0.7407596034 -0.0624189339 0 0 0 N -0.8788772147 1.1867795788 0.1508386727 0 0 0 N 1.0326887797 2.7095445346 0.4378285827 0 0 0 N 3.1797302609 1.5198256022 0.1079438614 0 0 0 N 2.4060888235 -0.5857555455 -0.3202943354 0 0 0 N -0.6600464082 -1.1180568316 -0.3202907296 0 0 0 N -3.6791880774 0.8738819409 -0.0875706125 0 0 0 N -5.8116420865 2.0079825097 -0.1863747565 0 0 0 N -7.6552333226 0.3947236791 -0.0136261222 0 0 0 N -6.5084208842 -1.5733263318 0.1038080831 0 0 0 N -3.7977373358 3.2228816502 -0.2450624146 0 0 0 H 4.5366375755 -0.1545944700 -0.2877883379 0 0 0 H 3.8402029389 2.2939559661 0.2579239932 0 0 0 H -0.9852344583 3.2255463851 0.6362956618 0 0 0 H -1.7086202582 -1.2590012823 -0.1993652813 0 0 0 H -0.0307191665 -1.9176689097 -0.4589773403 0 0 0 H -8.6794974954 -1.5411615806 0.1465644701 0 0 0 H -8.4430049902 1.0542709107 -0.0530271181 0 0 0 H -2.6081674653 0.9958958343 -0.0010089124 0 0 0 H -4.4145635480 3.9916030389 -0.5430318447 0 0 0 H -2.8895785212 3.2093670600 -0.7306186001 0 0 0 O -3.3598477003 -1.4282389478 0.0085431674 0 0 0 // A1G6(3) 31 C 0.0491951478 -0.1036038995 0.3639154800 0 0 0 C -0.1452102013 2.2327573995 0.1946120547 0 0 0 C 1.4489350033 0.0577172953 0.0427522017 0 0 0 C 1.8734556290 1.3926596525 -0.2131679280 0 0 0 C 3.5559618527 -0.0643439362 -0.4605069932 0 0 0 C 1.5043919429 -4.4132653138 0.0544456808 0 0 0 C 1.8060534976 -7.9833067756 -0.1806382752 0 0 0 C 1.8046277714 -5.8386421330 -0.0202329323 0 0 0 C 3.9638069395 -4.1570665431 0.3320490610 0 0 0 C 3.1686806513 -6.2325022382 0.0896390208 0 0 0 N -0.7203965412 1.0298814045 0.4467580538 0 0 0 N 1.1366720331 2.5297960190 -0.1571109115 0 0 0 N 3.2254397633 1.2771874300 -0.5356671888 0 0 0 N 2.5167670458 -0.8350429053 -0.1096711641 0 0 0 N -0.5402356209 -1.3043947007 0.5977040335 0 0 0 N 2.6892677071 -3.6417859109 0.2018452624 0 0 0 N 4.2808799598 -5.4567261432 0.2890482354 0 0 0 N 3.1440830086 -7.6138753610 -0.0155307015 0 0 0 N 0.9703488493 -6.9448519130 -0.1867003904 0 0 0 N 4.9931229657 -3.2166583677 0.4691463778 0 0 0 H 4.5770041675 -0.4404904955 -0.6896206548 0 0 0 H 3.8481266879 2.0567130875 -0.7850182145 0 0 0 H -0.8319528516 3.1111238661 0.2813867571 0 0 0 H -1.5571682474 -1.2711895665 0.7483250746 0 0 0 H -0.0881554666 -2.2299659573 0.3708410257 0 0 0 H 1.5053374339 -9.0472967770 -0.2940976049 0 0 0 H 3.9664722407 -8.2300020369 0.0235186424 0 0 0 H 2.5735838455 -2.5774964497 0.1240200414 0 0 0 H 5.8691921808 -3.6622794725 0.7794482394 0 0 0 H 4.7454110560 -2.3894268877 1.0320788410 0 0 0 O 0.3843755521 -3.8441633611 -0.0002641505 0 0 0 // A5G2(4) 31 C -0.0189918439 0.0837425952 0.0219025610 0 0 0 C -0.1273996482 2.4155687712 0.0105746196 0 0 0 C 1.4108602023 0.1877715621 0.0055638991 0 0 0 C 1.9372694889 1.5111272689 0.0011267660 0 0 0 C 3.5425021033 -0.0080279478 -0.0218303569 0 0 0 C 6.1569493449 6.3855675162 0.0063940924 0 0 0 C 2.5740757321 6.2909626174 0.0196779751 0 0 0 C 4.7140812380 6.1635916294 0.0176557068 0 0 0 C 6.2735093833 3.8500052502 -0.0003797392 0 0 0 C 4.2252804123 4.8252358991 0.0080998323 0 0 0 N -0.7741114648 1.2227577256 0.0181027753 0 0 0 N 1.2092286174 2.6654807385 0.0054890258 0 0 0 N 3.3132179376 1.3621611576 -0.0143845268 0 0 0 N 2.4325506079 -0.7611089409 -0.0103636811 0 0 0 N -0.6586294510 -1.1270946485 0.0702547840 0 0 0 N 6.8447712993 5.1059624325 -0.0045270266 0 0 0 N 4.9538897265 3.6463323694 0.0103456721 0 0 0 N 2.8499769121 4.9273573864 0.0098320686 0 0 0 N 3.6607386592 7.0723336334 0.0246244609 0 0 0 N 7.1452247810 2.7585955541 -0.0803617168 0 0 0 H 4.5742793296 -0.4236757328 -0.0389755596 0 0 0 H 4.0255813271 2.1648354229 -0.0129358624 0 0 0 H -0.7875749237 3.3174177882 0.0070434225 0 0 0 H -1.6765054242 -1.1464554433 -0.0623979870 0 0 0 H -0.1104120387 -1.9827461205 -0.0711754392 0 0 0 H 1.5277272180 6.6669022308 0.0220170708 0 0 0 H 2.1430942567 4.1131630904 0.0060567853 0 0 0 H 7.8701888319 5.2022373141 -0.0636621358 0 0 0 H 6.6971404747 1.8661377942 0.1707524518 0 0 0 H 8.0532248166 2.8784245610 0.3912112091 0 0 0 O 6.8342714530 7.4275114771 -0.0009820990 0 0 0 // A5G1(5) 31 C -0.0419383261 -0.0428359234 -0.0044590596 0 0 0 C -0.2778551002 2.2817662584 -0.0228519950 0 0 0 C 1.3805596229 0.1393196659 -0.0056742738 0 0 0 C 1.8289474600 1.4905408839 -0.0141966504 0 0 0 C 3.5213681552 0.0726785957 -0.0033224202 0 0 0 C 5.9704319715 6.5086199056 -0.0170903392 0 0 0 C 8.1803404755 3.6784426857 -0.0003879404 0 0 0 C 6.7119731459 5.2498713494 -0.0153963254 0 0 0 C 3.9136791083 5.0035728905 -0.0291842943 0 0 0 C 5.9704118384 4.0371631006 -0.0151417758 0 0 0 N -0.8570882035 1.0542395617 -0.0141982506 0 0 0 N 1.0425868573 2.6056908809 -0.0234583717 0 0 0 N 3.2098246480 1.4259074252 -0.0117843468 0 0 0 N 2.4578033958 -0.7463657727 0.0008507688 0 0 0 N -0.6175852640 -1.2838794239 0.0079794656 0 0 0 N 4.5518298406 6.2374473936 -0.0310457917 0 0 0 N 4.6092392982 3.8431402726 -0.0203390085 0 0 0 N 6.9339634008 3.0401145595 -0.0055585846 0 0 0 N 8.0849706642 5.0055972168 -0.0059897100 0 0 0 N 2.5492173887 4.9950208885 -0.0362770124 0 0 0 H 4.5754241236 -0.2824960020 -0.0004854593 0 0 0 H 3.8450033040 2.2970293719 -0.0148391012 0 0 0 H -0.9896770340 3.1436975660 -0.0294681482 0 0 0 H -1.6400208564 -1.3623033200 0.0029961782 0 0 0 H -0.0266064630 -2.1210090015 0.0094301468 0 0 0 H 9.1296086299 3.1004857955 0.0068457574 0 0 0 H 6.7618756095 2.0266581422 0.0019499684 0 0 0 H 3.9842544177 7.0989533004 -0.0356144756 0 0 0 H 1.9668577132 4.0982351689 -0.0323488472 0 0 0 H 2.0529755304 5.8918321324 -0.0382056210 0 0 0 O 6.3619033347 7.6883073617 -0.0069787735 0 0 0 // A2G2(6) 31 C -0.0283622598 0.0925093786 -0.0028044589 0 0 0 C -0.0316405334 2.4519557598 -0.0130790471 0 0 0 C 1.4078183678 0.1679541255 0.0030701503 0 0 0 C 1.9692554872 1.4735701043 -0.0016547287 0 0 0 C 3.5332124736 -0.1247408808 0.0105456270 0 0 0 C -6.5584262129 -0.7273485838 -0.0067215367 0 0 0 C -4.4956322746 2.2065416948 -0.0339497951 0 0 0 C -5.5792998548 0.3549888692 -0.0225079096 0 0 0 C -4.5030342603 -2.2187325449 0.0041392936 0 0 0 C -4.1948217253 0.0199313335 -0.0147561966 0 0 0 N -0.7260122107 1.2747375120 -0.0112225696 0 0 0 N 1.3032640035 2.6613762383 -0.0092053364 0 0 0 N 3.3418159385 1.2555250483 0.0030860648 0 0 0 N 2.3917098880 -0.8214416433 0.0108261507 0 0 0 N -0.6877320551 -1.0967131532 -0.0019212441 0 0 0 N -5.8679898388 -2.0045458057 0.0105019641 0 0 0 N -3.6057832426 -1.2322264632 -0.0139181084 0 0 0 N -3.5161657043 1.2187321405 -0.0233418914 0 0 0 N -5.7495510075 1.7364669327 -0.0342195131 0 0 0 N -4.0742588464 -3.5489010842 0.0899715102 0 0 0 H 4.5518631650 -0.5704118076 0.0157817077 0 0 0 H 4.0668953553 1.9847417828 0.0009208176 0 0 0 H -0.6668296142 3.3722890132 -0.0183957675 0 0 0 H -1.7388700514 -1.1735517889 -0.0003875631 0 0 0 H -0.1064599209 -1.9427740445 0.0162537507 0 0 0 H -4.2302304367 3.2862635247 -0.0411414111 0 0 0 H -2.4407788090 1.3144729224 -0.0198420375 0 0 0 H -6.5125670402 -2.8073583535 0.0772180584 0 0 0 H -3.0802159220 -3.6598758828 -0.1553350800 0 0 0 H -4.6673980908 -4.2371996183 -0.3953177858 0 0 0 O -7.8018475930 -0.7193530936 -0.0000352115 0 0 0 // A2G1(7) 31 C -0.0099812140 0.0324450786 0.0279066604 0 0 0 C -0.1653038234 2.3831699152 0.0257936229 0 0 0 C 1.4188785524 0.1981633038 0.0175868244 0 0 0 C 1.8966516241 1.5363594676 0.0129503481 0 0 0 C 3.5584237709 0.0391509797 -0.0010815663 0 0 0 C -6.4654832392 -1.4708078309 0.0045964880 0 0 0 C -4.8520208949 -4.6803522494 -0.0104441927 0 0 0 C -5.6459306289 -2.6805171985 0.0018498681 0 0 0 C -4.2233871712 -0.2630974939 0.0022110279 0 0 0 C -4.2317978559 -2.5290394136 -0.0010135310 0 0 0 N -0.7861652935 1.1662484678 0.0316870735 0 0 0 N 1.1547781983 2.6786141628 0.0168090905 0 0 0 N 3.2807918020 1.4051326557 0.0015731196 0 0 0 N 2.4632523343 -0.7277879607 0.0083371736 0 0 0 N -0.6008378656 -1.1902697397 0.0349070651 0 0 0 N -5.6121799828 -0.3045660657 0.0072857545 0 0 0 N -3.4728287305 -1.3857244038 0.0010828215 0 0 0 N -3.7427470649 -3.8263512887 -0.0077115252 0 0 0 N -6.0114793531 -4.0270848651 -0.0047433939 0 0 0 N -3.6133373682 0.9577889594 -0.0138159063 0 0 0 H 4.6025737754 -0.3431874924 -0.0115336252 0 0 0 H 3.9581024677 2.1791536195 -0.0035607077 0 0 0 H -0.8550874992 3.2633696713 0.0279425577 0 0 0 H -1.6548071420 -1.2963830638 0.0243074922 0 0 0 H 0.0244020911 -2.0043228898 0.0245385140 0 0 0 H -4.7351491606 -5.7856803847 -0.0165479817 0 0 0 H -2.7520256838 -4.0999759959 -0.0151029490 0 0 0 H -6.1462095750 0.5781871103 -0.0015591096 0 0 0 H -2.5470337737 1.0387351349 0.0141593095 0 0 0 H -4.1867983337 1.8040238695 0.0494387567 0 0 0 O -7.7002014381 -1.3200282340 0.0027371063 0 0 0 // A1G2(8) 31 C 0.0613295432 -0.0663912912 -0.0029216394 0 0 0 C -0.1909192231 2.2698913128 -0.0013486415 0 0 0 C 1.4874296837 0.1482751434 0.0042453180 0 0 0 C 1.9010598958 1.5128622866 0.0050616945 0 0 0 C 3.6542458615 0.1227161725 0.0016906435 0 0 0 C 1.5337791089 -6.8844351555 -0.0035341869 0 0 0 C 3.9983406664 -4.2813869206 0.0166341222 0 0 0 C 2.3971259000 -5.7070679839 0.0057849290 0 0 0 C -0.3368022182 -5.1665637892 -0.0185502169 0 0 0 C 1.7922739981 -4.4166796447 -0.0065554253 0 0 0 N -0.7547872426 1.0344409855 -0.0062613123 0 0 0 N 1.1228527242 2.6227314166 0.0042327892 0 0 0 N 3.2933216960 1.4587559861 0.0037665423 0 0 0 N 2.5994470346 -0.7021595162 0.0022642478 0 0 0 N -0.5414606275 -1.2896367684 -0.0060511115 0 0 0 N 0.1448831285 -6.4627740121 -0.0229037379 0 0 0 N 0.4494529708 -4.0881357002 -0.0071202691 0 0 0 N 2.8360186740 -3.5165681028 0.0012237922 0 0 0 N 3.7852173533 -5.6023852821 0.0197547661 0 0 0 N -1.7268252197 -5.0122517162 -0.0968398529 0 0 0 H 4.7172110043 -0.2026450556 -0.0002940818 0 0 0 H 3.9223448555 2.2722258618 -0.0010299165 0 0 0 H -0.9164160867 3.1206047435 -0.0028365202 0 0 0 H -1.5683997981 -1.2575116632 -0.0452437624 0 0 0 H -0.0598388435 -2.2204124075 -0.0195575465 0 0 0 H 5.0043239692 -3.8080302812 0.0256300590 0 0 0 H 2.7503385101 -2.4509321062 0.0006107446 0 0 0 H -0.5148647359 -7.2536065434 -0.0855105864 0 0 0 H -2.0299854832 -4.0587505159 0.1483488123 0 0 0 H -2.2798456160 -5.7258158353 0.3996360916 0 0 0 O 1.7956583384 -8.1003247485 -0.0025697307 0 0 0 // A1G1(9) 31 C 0.1256739319 0.1568727219 -0.0337109526 0 0 0 C -0.1092402361 2.4928995777 0.0001036330 0 0 0 C 1.5524116780 0.3598551619 -0.0379072370 0 0 0 C 1.9774284184 1.7195348339 -0.0188723827 0 0 0 C 3.7151544929 0.3092045698 -0.0429279949 0 0 0 C 1.2385391406 -6.6998887905 -0.0007910432 0 0 0 C -2.2618983537 -5.8965332365 -0.0094002806 0 0 0 C -0.1309893283 -6.1904275109 -0.0050053488 0 0 0 C 1.8743060401 -4.2345181518 0.0347781379 0 0 0 C -0.3202929712 -4.7807720181 0.0106504004 0 0 0 N -0.6841141212 1.2619979262 -0.0155345311 0 0 0 N 1.2073050815 2.8359878098 0.0009511712 0 0 0 N 3.3690345092 1.6501691343 -0.0228213434 0 0 0 N 2.6525229211 -0.5053729522 -0.0526107381 0 0 0 N -0.4691535519 -1.0681690252 -0.0515621507 0 0 0 N 2.1672713977 -5.5924913527 0.0132540296 0 0 0 N 0.6095521297 -3.7691514785 0.0260268234 0 0 0 N -1.6972816125 -4.6162250102 0.0061451108 0 0 0 N -1.3510497841 -6.8667671411 -0.0164212861 0 0 0 N 2.9220441784 -3.3559449648 0.0968559267 0 0 0 H 4.7752538214 -0.0249978557 -0.0495852615 0 0 0 H 4.0070700428 2.4564256321 -0.0100006904 0 0 0 H -0.8280021848 3.3493156642 0.0162803265 0 0 0 H -1.4961318652 -1.0450790497 -0.0223931274 0 0 0 H 0.0414992831 -1.9884942891 -0.0218470218 0 0 0 H -3.3632962473 -6.0457844839 -0.0150088634 0 0 0 H -2.2023217773 -3.7214657193 0.0162013341 0 0 0 H 3.1513643027 -5.9005735603 0.0390975603 0 0 0 H 2.7580396751 -2.3119918698 0.0142055443 0 0 0 H 3.8701899860 -3.7104150419 -0.0621078566 0 0 0 O 1.6786420641 -7.8634739274 -0.0038831195 0 0 0 // AT PAIRS // A5T4(1) 30 C -0.0013239692 -0.0449894953 -0.0003657488 0 0 0 C -0.2268974916 2.2797230554 0.0003004610 0 0 0 C 1.4212385903 0.1294946519 -0.0001585537 0 0 0 C 1.8800474697 1.4771791434 0.0004966439 0 0 0 C 3.5626570385 0.0448885680 -0.0000805979 0 0 0 C 3.9315996499 4.8658182927 0.0009297819 0 0 0 C 4.0496394842 7.3909987602 0.0013638644 0 0 0 C 2.5698680952 7.4167704429 0.0031693647 0 0 0 C 1.9073923973 6.1996916606 0.0038775965 0 0 0 C 1.8796251968 8.7613589295 0.0033839582 0 0 0 N -0.8122931374 1.0567160556 -0.0002312505 0 0 0 N 1.0965544561 2.5965845842 0.0007921958 0 0 0 N 3.2588938564 1.3998318842 0.0006315429 0 0 0 N 2.4908445756 -0.7643229295 -0.0005151202 0 0 0 N -0.5816391848 -1.2832983206 -0.0009448507 0 0 0 N 2.5496606212 4.9707241920 0.0029044205 0 0 0 N 4.6079219480 6.0824806877 0.0001844363 0 0 0 H 4.6159161861 -0.3114651281 -0.0004088984 0 0 0 H 3.8894390291 2.2606680145 0.0007007249 0 0 0 H -0.9335270114 3.1458712515 0.0003801112 0 0 0 H -1.6042593865 -1.3575491240 0.0001180965 0 0 0 H 0.0073674833 -2.1221115661 0.0002389145 0 0 0 H 0.7936466176 6.1406103618 0.0053466348 0 0 0 H 1.9577750448 4.0604895162 0.0021922664 0 0 0 H 5.6389296961 6.0278036548 -0.0028147662 0 0 0 H 2.1824579980 9.3610255078 -0.8949831842 0 0 0 H 2.1857412358 9.3624686990 0.8996163362 0 0 0 H 0.7661036522 8.6477036715 0.0054315143 0 0 0 O 4.7966894740 8.3904931066 0.0006065138 0 0 0 O 4.5588092370 3.7702883237 -0.0001402801 0 0 0 // A5T2(2) 30 C -0.0006959406 0.0478059332 -0.0015735958 0 0 0 C -0.1776432257 2.3798666591 -0.0012294708 0 0 0 C 1.4266336522 0.1875491251 -0.0012476163 0 0 0 C 1.9103346778 1.5257371803 -0.0011522395 0 0 0 C 3.5688150427 0.0661333776 -0.0004623554 0 0 0 C 1.7939923509 6.2074093840 0.0018110694 0 0 0 C 3.9507963097 4.9589660914 0.0011067001 0 0 0 C 4.6932496930 6.2401622829 0.0024133339 0 0 0 C 3.9477711543 7.4066936023 0.0046387316 0 0 0 C 6.2040836438 6.2048094342 0.0018063872 0 0 0 N -0.7871974436 1.1666129990 -0.0013961521 0 0 0 N 1.1530073776 2.6586215009 -0.0010903760 0 0 0 N 3.2882963083 1.4262526832 -0.0008184917 0 0 0 N 2.4828074270 -0.7243450612 -0.0007112899 0 0 0 N -0.6146783924 -1.1761038710 -0.0041277301 0 0 0 N 2.5636354405 7.3884251305 0.0038405996 0 0 0 N 2.5542915041 5.0354154072 0.0017656020 0 0 0 H 4.6153031560 -0.3091208962 0.0002126816 0 0 0 H 3.9187099646 2.2842974110 -0.0007001846 0 0 0 H -0.8535763214 3.2697803349 -0.0011858931 0 0 0 H -1.6390453372 -1.2186528724 0.0051327705 0 0 0 H -0.0525689406 -2.0326572721 0.0050834204 0 0 0 H 4.4215932818 8.4159472396 0.0075744895 0 0 0 H 2.0147305138 8.2585139719 0.0050278859 0 0 0 H 1.9666573762 4.1098898604 0.0009495069 0 0 0 H 6.5883385821 5.6553704390 -0.8974099910 0 0 0 H 6.5891003015 5.6518871055 0.8985253204 0 0 0 H 6.6329750876 7.2390271656 0.0034070806 0 0 0 O 4.5510279096 3.8451327005 -0.0000888986 0 0 0 O 0.5485328961 6.2354645342 0.0004490931 0 0 0 // A2T4(3) 30 C -0.0931125285 0.1037275894 0.0008168247 0 0 0 C -0.1904871928 2.4655383456 0.0014548463 0 0 0 C 1.3395711768 0.2408695915 0.0004505643 0 0 0 C 1.8469690950 1.5680967309 0.0007914057 0 0 0 C 3.4748444417 0.0359945979 -0.0005930135 0 0 0 C -4.1593695156 -0.1505060393 -0.0000435624 0 0 0 C -6.4468684076 0.9217386444 -0.0001984706 0 0 0 C -5.7775203188 2.2423891433 -0.0008310676 0 0 0 C -4.3912565045 2.2608070114 -0.0006067112 0 0 0 C -6.6364289052 3.4856899011 -0.0006997549 0 0 0 N -0.8379316547 1.2617661243 0.0013024951 0 0 0 N 1.1339938285 2.7295278809 0.0013639781 0 0 0 N 3.2268384459 1.4075825595 0.0001693388 0 0 0 N 2.3633813680 -0.7069042278 -0.0004124201 0 0 0 N -0.7128839549 -1.1007914576 0.0006155601 0 0 0 N -3.6056663489 1.1203574979 0.0003306421 0 0 0 N -5.5517573853 -0.1820065069 -0.0009577616 0 0 0 H 4.5097979814 -0.3695030667 -0.0012083423 0 0 0 H 3.9193974605 2.1679730973 -0.0002876946 0 0 0 H -0.8608527740 3.3607254509 0.0016189468 0 0 0 H -1.7671958673 -1.1782987812 0.0004470764 0 0 0 H -0.1155288550 -1.9357458617 0.0005508661 0 0 0 H -3.8239681888 3.2214283914 -0.0006221849 0 0 0 H -2.5173411354 1.1873343576 0.0011054301 0 0 0 H -5.9834402676 -1.1193297743 -0.0006966470 0 0 0 H -7.3072770341 3.5050657837 0.8981511524 0 0 0 H -7.3098699259 3.5042478175 -0.8976396910 0 0 0 H -6.0058515797 4.4109736387 -0.0020099305 0 0 0 O -7.6798366068 0.7259106659 0.0008974057 0 0 0 O -3.4756007249 -1.2084434010 0.0001132016 0 0 0 // A2T3(4) 30 C -0.0921282832 0.0663963814 -0.0004692294 0 0 0 C -0.2567707022 2.4284663942 -0.0002043630 0 0 0 C 1.3356379893 0.2363507910 -0.0004325288 0 0 0 C 1.8060176374 1.5782278455 -0.0000882837 0 0 0 C 3.4761081656 0.0880637490 0.0001472081 0 0 0 C -4.1623416612 -0.1235135949 0.0006402822 0 0 0 C -4.3193915358 2.3636302014 0.0013055136 0 0 0 C -5.8035965632 2.2510759215 0.0025733677 0 0 0 C -6.3547306654 0.9845411027 0.0027009693 0 0 0 C -6.6136746403 3.5257666139 0.0025655846 0 0 0 N -0.8618239111 1.2029551245 -0.0003520188 0 0 0 N 1.0642651911 2.7210336862 -0.0000468819 0 0 0 N 3.1911354427 1.4524826202 0.0002908654 0 0 0 N 2.3850688079 -0.6845898610 -0.0002949708 0 0 0 N -0.6927619646 -1.1512342005 -0.0004790975 0 0 0 N -5.5622988434 -0.1586500938 0.0013173105 0 0 0 N -3.6089835446 1.1417609289 0.0010008980 0 0 0 H 4.5223421648 -0.2882185776 0.0005073328 0 0 0 H 3.8632155396 2.2306336229 0.0004365051 0 0 0 H -0.9692579123 3.2909992720 -0.0002134881 0 0 0 H -1.7411840085 -1.2286953619 -0.0004384255 0 0 0 H -0.0904353584 -1.9814011117 -0.0004987072 0 0 0 H -7.4552698414 0.8089833481 0.0040364168 0 0 0 H -5.9777003018 -1.0992112497 0.0007363697 0 0 0 H -2.5102063398 1.1847651566 0.0004555099 0 0 0 H -6.3641157951 4.1484352195 -0.8964646450 0 0 0 H -6.3590595114 4.1521452298 0.8975543786 0 0 0 H -7.7127637241 3.3126046789 0.0059026768 0 0 0 O -3.7094865205 3.4562736033 0.0006189633 0 0 0 O -3.4945563164 -1.1915599775 -0.0001205291 0 0 0 // A5T3(5) 30 C -0.0227008762 -0.1981644627 -0.0350192004 0 0 0 C -0.2568959908 2.1287498759 -0.0038129702 0 0 0 C 1.3997977168 -0.0236081622 -0.0244314715 0 0 0 C 1.8504147326 1.3262809282 -0.0074182954 0 0 0 C 3.5434930098 -0.0954472801 -0.0011822841 0 0 0 C 3.7798648806 4.7838518296 0.0011818147 0 0 0 C 1.6358052448 6.0569811645 0.0006398599 0 0 0 C 2.4113570840 7.3276751496 0.0013023258 0 0 0 C 3.7898590182 7.2410356964 0.0013462295 0 0 0 C 1.6486858791 8.6312516847 0.0001092873 0 0 0 N -0.8357037673 0.9002693293 -0.0193531968 0 0 0 N 1.0663079248 2.4401240522 0.0010659593 0 0 0 N 3.2302845671 1.2576167731 0.0054272798 0 0 0 N 2.4770319825 -0.9110609089 -0.0181509950 0 0 0 N -0.6045905889 -1.4416890599 -0.0952382768 0 0 0 N 4.4449645964 6.0138019257 0.0008988922 0 0 0 N 2.4028627120 4.8649907093 0.0012248352 0 0 0 H 4.5989004075 -0.4453694758 0.0082497746 0 0 0 H 3.8453739715 2.1218015481 0.0095964736 0 0 0 H -0.9532856537 3.0028102982 0.0086798285 0 0 0 H -1.6109266651 -1.5014580647 0.1010376466 0 0 0 H -0.0146027728 -2.2617064401 0.0868569789 0 0 0 H 4.4509090888 8.1384848804 0.0011368727 0 0 0 H 5.4713952388 5.9545386413 0.0031409876 0 0 0 H 1.8356492701 3.9300050732 0.0024372760 0 0 0 H 0.9774614035 8.6953690272 0.8965214236 0 0 0 H 0.9785536163 8.6930230760 -0.8972446480 0 0 0 H 2.3421393540 9.5102922892 -0.0005921895 0 0 0 O 0.3876110470 6.0010584389 -0.0003723021 0 0 0 O 4.4423149605 3.7104134273 0.0012466246 0 0 0 // A1T2(6) 30 C 0.0711925067 0.0909458240 -0.0010609506 0 0 0 C 0.0460160039 2.4381394185 -0.0004505838 0 0 0 C 1.5102801207 0.1748995926 -0.0012029537 0 0 0 C 2.0590859183 1.4874083811 -0.0003059920 0 0 0 C 3.6679852731 -0.0754843283 -0.0009111643 0 0 0 C 4.0022734438 -3.9769051434 0.0002258555 0 0 0 C 1.5244469848 -4.2755218848 0.0000746436 0 0 0 C 1.7022491352 -5.7474425966 0.0005799036 0 0 0 C 3.0000810460 -6.2282607435 0.0004618363 0 0 0 C 0.4741657128 -6.6281571633 0.0010944941 0 0 0 N -0.6384161766 1.2640309759 -0.0007703461 0 0 0 N 1.3882433917 2.6670659884 0.0000399894 0 0 0 N 3.4405957974 1.2902357711 -0.0000250809 0 0 0 N 2.5295188079 -0.7795695845 -0.0016887178 0 0 0 N -0.6122937044 -1.0849944080 -0.0011958167 0 0 0 N 4.0988452833 -5.3815823950 0.0005613994 0 0 0 N 2.6927203118 -3.5048865254 0.0000347579 0 0 0 H 4.6808645057 -0.5362642727 -0.0009489555 0 0 0 H 4.1489747110 2.0350656735 0.0007216358 0 0 0 H -0.5948701413 3.3545917872 -0.0007421996 0 0 0 H -1.6366778613 -1.0124958448 -0.0006955680 0 0 0 H -0.1516043784 -2.0266025262 -0.0011507890 0 0 0 H 3.2294836495 -7.3193834869 0.0001797578 0 0 0 H 5.0578419738 -5.7534675599 -0.0004861149 0 0 0 H 2.5830482078 -2.4185734448 -0.0008241771 0 0 0 H -0.1641944557 -6.4181926605 -0.8970276382 0 0 0 H -0.1642049953 -6.4167239249 0.8988592487 0 0 0 H 0.7515534188 -7.7128144135 0.0019888629 0 0 0 O 0.3913516427 -3.7236489776 -0.0003596172 0 0 0 O 5.0144002340 -3.2439776715 0.0000214973 0 0 0 // A2T2(7) 30 C -0.0921524036 0.0102593733 0.0000759248 0 0 0 C -0.2366805991 2.3741603092 0.0001913140 0 0 0 C 1.3372668979 0.1693181751 0.0000626720 0 0 0 C 1.8182131755 1.5075623813 0.0003188081 0 0 0 C 3.4769001482 0.0058082821 -0.0001629998 0 0 0 C -4.2772359189 2.3207210605 0.0008987964 0 0 0 C -4.1965429335 -0.1681055327 0.0003821908 0 0 0 C -5.6766454038 -0.2225895418 0.0005324555 0 0 0 C -6.3527884775 0.9847056107 0.0017034490 0 0 0 C -6.3518053927 -1.5743669917 -0.0002691004 0 0 0 N -0.8529034704 1.1544993098 0.0000636590 0 0 0 N 1.0864796349 2.6564077742 0.0004204424 0 0 0 N 3.2021927132 1.3722893622 0.0002281823 0 0 0 N 2.3803130831 -0.7587389709 -0.0002844560 0 0 0 N -0.7050436496 -1.2001517213 0.0000385400 0 0 0 N -5.6826386477 2.1974314525 0.0023541439 0 0 0 N -3.6054144177 1.0995185752 0.0004799151 0 0 0 H 4.5194882532 -0.3799706708 -0.0001079246 0 0 0 H 3.8797432592 2.1456440094 -0.0000358581 0 0 0 H -0.9386736426 3.2454228027 0.0000577824 0 0 0 H -1.7582558053 -1.2615882626 -0.0007579898 0 0 0 H -0.1107489463 -2.0363852527 0.0004152956 0 0 0 H -7.4659557427 1.0441341842 0.0021749814 0 0 0 H -6.1932772705 3.0900924906 0.0033575063 0 0 0 H -2.5058139248 1.1380404891 0.0001387810 0 0 0 H -6.0427995221 -2.1715912461 0.8975627745 0 0 0 H -6.0415535674 -2.1712710336 -0.8978898346 0 0 0 H -7.4666559685 -1.4717821563 -0.0010175994 0 0 0 O -3.4848399795 -1.2107593510 0.0000221990 0 0 0 O -3.7174166266 3.4353562575 0.0002427362 0 0 0 // A1T4(8) 30 C 0.0391059351 -0.0900028635 0.0013551298 0 0 0 C -0.2976640001 2.2363912702 -0.0009999973 0 0 0 C 1.4592904821 0.1796223756 0.0012462388 0 0 0 C 1.8203206963 1.5576875634 -0.0001697870 0 0 0 C 3.6284891079 0.2396620033 0.0013365519 0 0 0 C 1.9108185628 -4.2448268561 0.0009090328 0 0 0 C 3.5030930136 -6.2089569935 0.0005676114 0 0 0 C 4.6264630281 -5.2429787736 0.0020136437 0 0 0 C 4.3115320817 -3.8932209778 0.0024306751 0 0 0 C 6.0392374137 -5.7798673273 0.0019873225 0 0 0 N -0.8163385348 0.9826608069 0.0003723841 0 0 0 N 1.0026889407 2.6389887366 -0.0014486788 0 0 0 N 3.2142156411 1.5590201624 -0.0000514921 0 0 0 N 2.6058361432 -0.6265751682 0.0021452771 0 0 0 N -0.5012182648 -1.3355045366 0.0023719798 0 0 0 N 3.0151250102 -3.4044854251 0.0019399738 0 0 0 N 2.2177941136 -5.6040230438 0.0007872781 0 0 0 H 4.7039646922 -0.0400227892 0.0017033458 0 0 0 H 3.8082515593 2.3985298929 -0.0009741904 0 0 0 H -1.0535946142 3.0604231006 -0.0019817174 0 0 0 H -1.5280582924 -1.3761173854 0.0021025508 0 0 0 H 0.0560022387 -2.2239507955 0.0018747024 0 0 0 H 5.1078895896 -3.1121523575 0.0032239350 0 0 0 H 2.8258807458 -2.3449285445 0.0020224207 0 0 0 H 1.4120303682 -6.2488913683 -0.0001895672 0 0 0 H 6.2202315442 -6.4240013364 -0.8983024569 0 0 0 H 6.2172067613 -6.4320070053 0.8970622390 0 0 0 H 6.7883487139 -4.9476431136 0.0068506644 0 0 0 O 3.6078400492 -7.4527444320 -0.0007578289 0 0 0 O 0.7242081492 -3.8340009610 0.0001269163 0 0 0 // A1T3(9) 30 C 0.0395294552 -0.0394967875 -0.0001185331 0 0 0 C 0.0165698119 2.3075714243 -0.0003937534 0 0 0 C 1.4787910405 0.0430900036 0.0004472929 0 0 0 C 2.0294399332 1.3551444199 -0.0001806770 0 0 0 C 3.6374518795 -0.2090657932 0.0003401075 0 0 0 C 1.5314021067 -4.3562878929 -0.0010158716 0 0 0 C 4.0171464685 -4.1350354979 -0.0015299551 0 0 0 C 4.1323373634 -5.6178676395 -0.0005817679 0 0 0 C 2.9613204922 -6.3528196402 -0.0001996231 0 0 0 C 5.5132242385 -6.2304194659 -0.0000548677 0 0 0 N -0.6690723028 1.1339861083 -0.0011236057 0 0 0 N 1.3588825522 2.5349737066 -0.0000752945 0 0 0 N 3.4112195129 1.1567197279 -0.0003692578 0 0 0 N 2.4980165866 -0.9110891653 0.0009852190 0 0 0 N -0.6468145024 -1.2147240209 0.0009190004 0 0 0 N 1.7107071681 -5.7450465302 -0.0010429459 0 0 0 N 2.7018695697 -3.6241192983 -0.0023036180 0 0 0 H 4.6482919113 -0.6750479181 -0.0002427135 0 0 0 H 4.1211562506 1.9002801415 -0.0009401421 0 0 0 H -0.6229922425 3.2249202658 0.0004506902 0 0 0 H -1.6714020443 -1.1424261338 -0.0006555368 0 0 0 H -0.1871179520 -2.1543029672 -0.0008376722 0 0 0 H 2.9540771232 -7.4672407216 0.0008349808 0 0 0 H 0.8445755733 -6.2992304200 0.0016403267 0 0 0 H 2.5871028342 -2.5374766493 -0.0011056391 0 0 0 H 6.0944983921 -5.8890549885 0.8965033903 0 0 0 H 6.0940184236 -5.8903266094 -0.8973808820 0 0 0 H 5.4658124106 -7.3489123449 0.0007636948 0 0 0 O 5.0014570934 -3.3584708352 -0.0013439313 0 0 0 O 0.3802450968 -3.8518169699 0.0000898130 0 0 0 // AU PAIRS // A5U4(1) 27 C -0.0312412401 0.1357929860 -0.0034622220 0 0 0 C -0.1262967497 2.4697632574 -0.0003236713 0 0 0 C 1.3990784411 0.2301390668 -0.0020789352 0 0 0 C 1.9325109563 1.5500638181 -0.0004622310 0 0 0 C 3.5329544913 0.0260124801 -0.0003538751 0 0 0 C 4.1509805123 4.8242071934 0.0000708711 0 0 0 C 4.4437028437 7.3388884009 -0.0000925674 0 0 0 C 2.9745755611 7.4359799977 0.0000562648 0 0 0 C 2.2181703639 6.2776782119 0.0002099135 0 0 0 N -0.7791684930 1.2815520309 -0.0018892469 0 0 0 N 1.2130635458 2.7121310825 0.0002171272 0 0 0 N 3.3043615994 1.3948572964 0.0005061744 0 0 0 N 2.4175916321 -0.7217745849 -0.0018649693 0 0 0 N -0.6805085790 -1.0676268302 -0.0099623864 0 0 0 N 4.9084832559 5.9894732935 -0.0000669446 0 0 0 N 2.7743673815 5.0114037383 0.0002063918 0 0 0 H 4.5656830571 -0.3863757881 0.0002764919 0 0 0 H 3.9778357418 2.2204992698 0.0008129226 0 0 0 H -0.7824395672 3.3747380497 0.0007384880 0 0 0 H -1.7057401380 -1.0838523864 0.0054550690 0 0 0 H -0.1403423221 -1.9388130835 0.0060810629 0 0 0 H 1.1033090415 6.2998834359 0.0003619207 0 0 0 H 2.5071586081 8.4419949517 0.0000007599 0 0 0 H 5.9324382727 5.8596683834 -0.0003279174 0 0 0 H 2.1326341575 4.1318282213 0.0003082669 0 0 0 O 5.2632329078 8.2775022184 -0.0002088139 0 0 0 O 4.7021493084 3.6913455560 0.0000682623 0 0 0 // A5U2(2) 27 C -0.0186408793 -0.0220382617 -0.0001112881 0 0 0 C -0.1826759076 2.3106863255 0.0000536782 0 0 0 C 1.4095597265 0.1079956340 -0.0000536184 0 0 0 C 1.9016593886 1.4426908183 0.0000892987 0 0 0 C 3.5507746844 -0.0258708272 0.0000155319 0 0 0 C 1.7966310069 6.0994843958 -0.0000326926 0 0 0 C 3.9555184217 4.8504415215 -0.0000322274 0 0 0 C 4.6713636688 6.1364447648 -0.0000178645 0 0 0 C 3.9420843575 7.3097333267 0.0000031819 0 0 0 N -0.7989169561 1.1014569868 -0.0000501681 0 0 0 N 1.1500065818 2.5794597125 0.0001356170 0 0 0 N 3.2785758379 1.3357453800 0.0001391519 0 0 0 N 2.4603604167 -0.8104477016 -0.0000969627 0 0 0 N -0.6391016553 -1.2424186241 -0.0003461602 0 0 0 N 2.5562882205 4.9293012158 -0.0000767709 0 0 0 N 2.5611076646 7.2898665565 -0.0000358941 0 0 0 H 4.5948387579 -0.4076120927 0.0000090516 0 0 0 H 3.9141144021 2.1911795225 0.0001273195 0 0 0 H -0.8536336974 3.2045035873 0.0000793253 0 0 0 H -1.6638298700 -1.2795016528 0.0001281620 0 0 0 H -0.0801161425 -2.1012428162 0.0001215547 0 0 0 H 4.4198580366 8.3165521427 0.0000499162 0 0 0 H 5.7804013703 6.1319513220 -0.0000012732 0 0 0 H 1.9609601462 4.0033463142 0.0000045239 0 0 0 H 2.0084528250 8.1576481216 0.0000455415 0 0 0 O 4.5540167994 3.7372105190 0.0000076445 0 0 0 O 0.5519209512 6.1238754022 0.0000115191 0 0 0 // A2U4(3) 27 C -0.0435793724 -0.0035236192 -0.0002608600 0 0 0 C -0.2539462166 2.3506654364 0.0000799148 0 0 0 C 1.3812121678 0.2015206651 -0.0001186119 0 0 0 C 1.8249667878 1.5512649319 0.0001388947 0 0 0 C 3.5244392840 0.0982672614 0.0000940327 0 0 0 C -4.1006820268 -0.4382910905 0.0000108561 0 0 0 C -6.4477439530 0.5097480789 0.0000117874 0 0 0 C -5.8300841449 1.8461228432 -0.0001208244 0 0 0 C -4.4504285938 1.9560137292 -0.0001700014 0 0 0 N -0.8440489060 1.1175110499 -0.0001711359 0 0 0 N 1.0562239514 2.6767130788 0.0002563186 0 0 0 N 3.2112456900 1.4564653414 0.0002661068 0 0 0 N 2.4492350051 -0.6965379982 -0.0001387767 0 0 0 N -0.6058404277 -1.2361814560 -0.0004652309 0 0 0 N -5.4885336082 -0.5454974656 0.0001628437 0 0 0 N -3.6067655956 0.8614944236 -0.0001022482 0 0 0 H 4.5779406572 -0.2570048325 0.0001680281 0 0 0 H 3.8674243031 2.2483914937 0.0004063123 0 0 0 H -0.9654007124 3.2133044625 0.0001485533 0 0 0 H -1.6545324620 -1.3595628281 -0.0003690847 0 0 0 H 0.0271332007 -2.0441158113 -0.0004679938 0 0 0 H -3.9395754964 2.9473241703 -0.0002823155 0 0 0 H -6.4914867788 2.7367060505 -0.0002019107 0 0 0 H -5.8654580226 -1.5062265533 0.0002020473 0 0 0 H -2.5204864797 0.9749451382 -0.0001685022 0 0 0 O -7.6658504817 0.2441016838 -0.0000028131 0 0 0 O -3.3604904157 -1.4554947774 -0.0000123256 0 0 0 // A1U2(4) 27 C 0.0811539924 -0.0818888349 -0.0002948189 0 0 0 C -0.1350242629 2.2559418146 0.0000264144 0 0 0 C 1.5088837697 0.1193381807 0.0000160722 0 0 0 C 1.9486560135 1.4724973737 0.0002772746 0 0 0 C 3.6803410329 0.0468552938 0.0002427415 0 0 0 C 4.3367973752 -3.8138086712 -0.0001588643 0 0 0 C 1.8909041391 -4.3126603178 -0.0001067477 0 0 0 C 2.2107693748 -5.7515866851 -0.0000197817 0 0 0 C 3.5359180103 -6.1417674708 -0.0000931527 0 0 0 N -0.7210315020 1.0301414697 -0.0003273062 0 0 0 N 1.1840481241 2.5935157796 0.0003419231 0 0 0 N 3.3415792931 1.3893138696 0.0004190084 0 0 0 N 2.6033580729 -0.7480143349 0.0000043609 0 0 0 N -0.5070164269 -1.3081998639 -0.0005910211 0 0 0 N 2.9960002984 -3.4487130270 -0.0002499119 0 0 0 N 4.5578560649 -5.2091733486 -0.0002333306 0 0 0 H 4.7273655387 -0.3300478519 0.0002805798 0 0 0 H 3.9874879631 2.1891104083 0.0005537125 0 0 0 H -0.8480057399 3.1177347974 0.0000667271 0 0 0 H -1.5341909782 -1.3165472051 -0.0009264549 0 0 0 H 0.0276258541 -2.2092662717 -0.0003893268 0 0 0 H 3.8502650381 -7.2111365149 -0.0000282549 0 0 0 H 1.3832655077 -6.4899209666 0.0001285366 0 0 0 H 2.7979218159 -2.3734648994 -0.0001727002 0 0 0 H 5.5466150166 -5.4921118285 -0.0001512113 0 0 0 O 0.7208700278 -3.8500867075 -0.0000339271 0 0 0 O 5.2846221659 -3.0019747422 -0.0000229314 0 0 0 // A5U3(5) 27 C -0.0227460574 0.0507219903 -0.0021516891 0 0 0 C -0.0836644759 2.3891955373 0.0000342256 0 0 0 C 1.4095453366 0.1196739548 -0.0009664935 0 0 0 C 1.9581129303 1.4325888239 -0.0000268187 0 0 0 C 3.5423335989 -0.1109868305 -0.0001014417 0 0 0 C 4.1103155390 4.7488419898 0.0000737107 0 0 0 C 2.0701880254 6.1885817454 0.0000955408 0 0 0 C 2.9591658756 7.3713097491 -0.0000682840 0 0 0 C 4.3257436459 7.1950144732 -0.0000859738 0 0 0 N -0.7520177131 1.2076235911 -0.0010264715 0 0 0 N 1.2592292307 2.6025019647 0.0003683142 0 0 0 N 3.3289141207 1.2610607872 0.0004060276 0 0 0 N 2.4183723855 -0.8449054947 -0.0008374992 0 0 0 N -0.6954363518 -1.1416256400 -0.0079059571 0 0 0 N 2.7442682652 4.9356677936 0.0001535910 0 0 0 N 4.8793166594 5.9225442016 0.0000058924 0 0 0 H 4.5695734290 -0.5365451441 0.0000873910 0 0 0 H 4.0026852146 2.0770473631 0.0004073384 0 0 0 H -0.7153948665 3.3111758326 0.0007092531 0 0 0 H -1.7206173262 -1.1341129145 0.0057153697 0 0 0 H -0.1756509481 -2.0245239153 0.0058876804 0 0 0 H 5.0503382856 8.0414391178 -0.0001409273 0 0 0 H 2.4970593595 8.3799176588 -0.0001856280 0 0 0 H 2.1134425031 4.0400910403 0.0003287461 0 0 0 H 5.8970520594 5.7758932237 0.0000208506 0 0 0 O 0.8235749235 6.2337274401 0.0001645741 0 0 0 O 4.6883210791 3.6291324038 0.0000493336 0 0 0 // A2U2(6) 27 C -0.0589441313 -0.1258333952 -0.0005635923 0 0 0 C -0.3962392347 2.2215740811 0.0000315982 0 0 0 C 1.3528049491 0.1501027575 -0.0004613383 0 0 0 C 1.7216411096 1.5239206403 -0.0000141608 0 0 0 C 3.4986533775 0.1637340075 -0.0001480262 0 0 0 C -4.3454468115 1.8349629484 -0.0000241654 0 0 0 C -4.1278242526 -0.6490651112 -0.0000830459 0 0 0 C -5.5972162794 -0.7544694150 0.0000658080 0 0 0 C -6.3503852874 0.4036686148 0.0000700101 0 0 0 N -0.9076670211 0.9542177708 -0.0003546265 0 0 0 N 0.8992964189 2.6100071113 0.0002437687 0 0 0 N 3.1116180637 1.5026992769 0.0001857534 0 0 0 N 2.4688905770 -0.6885641969 -0.0005290825 0 0 0 N -0.5758529270 -1.3807241515 -0.0008192738 0 0 0 N -3.6095903579 0.6539822345 -0.0001316445 0 0 0 N -5.7471910189 1.6473611516 0.0000098909 0 0 0 H 4.5702638471 -0.1329058008 -0.0000484515 0 0 0 H 3.7237395600 2.3286515593 0.0004414142 0 0 0 H -1.1703423459 3.0291814377 0.0002280854 0 0 0 H -1.6202914892 -1.5328735486 -0.0005953080 0 0 0 H 0.0815316482 -2.1682982005 -0.0009062398 0 0 0 H -7.4649420355 0.3984677816 0.0000960764 0 0 0 H -6.0640495737 -1.7604942366 0.0001694177 0 0 0 H -2.5084827910 0.7752224899 -0.0002496875 0 0 0 H -6.2986298526 2.5157254768 0.0000290561 0 0 0 O -3.3601194551 -1.6507324218 -0.0001466128 0 0 0 O -3.8442997062 2.9766005790 0.0000251640 0 0 0 // A1U4(7) 27 C 0.0767053545 0.0282537891 -0.0002876925 0 0 0 C -0.1273601546 2.3692580193 0.0000587815 0 0 0 C 1.5098603498 0.2151868132 -0.0000684729 0 0 0 C 1.9488414620 1.5705428331 0.0001725790 0 0 0 C 3.6786448934 0.1515355351 0.0000377113 0 0 0 C 1.7439996409 -4.2171539740 -0.0000396523 0 0 0 C 3.2157839240 -6.2793576564 -0.0000321502 0 0 0 C 4.3723947959 -5.3673087202 -0.0002028622 0 0 0 C 4.1577928749 -4.0008347162 -0.0002731618 0 0 0 N -0.7166342281 1.1472579988 -0.0002184714 0 0 0 N 1.1939280848 2.6967380529 0.0002699566 0 0 0 N 3.3405157405 1.4920209063 0.0002491880 0 0 0 N 2.6087212794 -0.6555811631 -0.0001393451 0 0 0 N -0.5330705103 -1.1845116368 -0.0005875185 0 0 0 N 1.9655110275 -5.5925583105 0.0000561092 0 0 0 N 2.8963382396 -3.4369032585 -0.0001873404 0 0 0 H 4.7358864621 -0.1903583376 0.0000210491 0 0 0 H 3.9827536335 2.2950878661 0.0002848476 0 0 0 H -0.8347508429 3.2354287345 0.0001399875 0 0 0 H -1.5607108995 -1.1700663435 -0.0006848014 0 0 0 H -0.0219086101 -2.0989702905 -0.0003929554 0 0 0 H 5.0030256678 -3.2737043159 -0.0004150602 0 0 0 H 5.3931104755 -5.8017930102 -0.0002775519 0 0 0 H 1.1198426841 -6.1843353934 0.0001372887 0 0 0 H 2.7567677818 -2.3671642697 -0.0002026987 0 0 0 O 3.2433918533 -7.5254561562 0.0000281289 0 0 0 O 0.5888264271 -3.7283696089 0.0000042625 0 0 0 // A1U3(8) 27 C 0.0627332943 -0.0323797691 -0.0002101146 0 0 0 C -0.1188445568 2.3077502095 0.0000441101 0 0 0 C 1.4926267783 0.1459725298 -0.0000624810 0 0 0 C 1.9529086050 1.4924463923 0.0001300083 0 0 0 C 3.6627560442 0.0408261178 0.0000853505 0 0 0 C 1.8601568876 -4.2557001232 0.0001208905 0 0 0 C 4.3269817836 -3.8458773037 0.0000507126 0 0 0 C 4.5275060318 -5.3106478992 -0.0000570760 0 0 0 C 3.4285795292 -6.1446379493 -0.0000074752 0 0 0 N -0.7231869102 1.0901543289 -0.0001564793 0 0 0 N 1.2048456403 2.6243182074 0.0001958242 0 0 0 N 3.3442922360 1.3882159682 0.0002140368 0 0 0 N 2.5737585105 -0.7372127845 -0.0000857092 0 0 0 N -0.5449112933 -1.2511000624 -0.0004144199 0 0 0 N 2.9712481127 -3.4364350869 0.0001908991 0 0 0 N 2.1390835621 -5.6338481622 0.0001721355 0 0 0 H 4.7023410526 -0.3573236854 0.0001318106 0 0 0 H 4.0022333253 2.1780775678 0.0003036445 0 0 0 H -0.8187219121 3.1797916762 0.0000883213 0 0 0 H -1.5719557263 -1.2459234713 -0.0004770300 0 0 0 H -0.0248781786 -2.1565691549 -0.0003836350 0 0 0 H 3.5109153411 -7.2558399783 -0.0001376618 0 0 0 H 5.5639142332 -5.7067096013 -0.0002337815 0 0 0 H 2.7750757091 -2.3620794808 0.0000934829 0 0 0 H 1.3148889743 -6.2493117165 0.0000973130 0 0 0 O 5.2473774752 -2.9972615627 -0.0000038916 0 0 0 O 0.6746061700 -3.8431622546 0.0000086023 0 0 0 // A2U3(9) 27 C -0.0359478678 -0.0926187622 -0.0001716344 0 0 0 C -0.3511824635 2.2549948144 0.0001617621 0 0 0 C 1.3785529575 0.1674678312 -0.0000953032 0 0 0 C 1.7606559870 1.5376071638 0.0001651536 0 0 0 C 3.5244338557 0.1607229626 0.0000425654 0 0 0 C -4.0924409290 -0.5173177598 -0.0001091190 0 0 0 C -4.3867861206 1.9622911391 -0.0000672314 0 0 0 C -5.8505074121 1.7445242741 -0.0000742960 0 0 0 C -6.3458030840 0.4579259472 -0.0001477764 0 0 0 N -0.8758924582 0.9931735889 -0.0000489489 0 0 0 N 0.9481699064 2.6304295483 0.0002815477 0 0 0 N 3.1507110742 1.5034136609 0.0002488482 0 0 0 N 2.4866334065 -0.6820661778 -0.0001622219 0 0 0 N -0.5631434165 -1.3445636518 -0.0003791793 0 0 0 N -3.6097416190 0.7755240193 -0.0001520353 0 0 0 N -5.4924973272 -0.6361254668 -0.0001898116 0 0 0 H 4.5929977207 -0.1457108283 0.0000623096 0 0 0 H 3.7693244226 2.3248536881 0.0004225157 0 0 0 H -1.1171762791 3.0703617052 0.0002287379 0 0 0 H -1.6044376113 -1.4829835916 -0.0002835041 0 0 0 H 0.0842998548 -2.1398396892 -0.0005193488 0 0 0 H -7.4358209106 0.2248188951 -0.0001805992 0 0 0 H -6.5196503452 2.6295176045 -0.0000275341 0 0 0 H -2.5129036620 0.8778584469 -0.0001097492 0 0 0 H -5.8506335685 -1.5999370917 -0.0001642783 0 0 0 O -3.8346742846 3.0833830451 -0.0000015076 0 0 0 O -3.3705581634 -1.5482213129 -0.0000294275 0 0 0 // CG PAIRS // C8G10(1) 29 C -0.1026332477 0.0308832332 0.0002455837 0 0 0 C 2.2734188786 -0.1142855372 -0.0017949009 0 0 0 C 2.4115971542 1.3419678211 -0.0010874661 0 0 0 C 1.2415396803 2.0811462059 -0.0002248733 0 0 0 C 2.0135206024 -4.2276001411 -0.0105313530 0 0 0 C 1.9915054764 -7.8117178231 -0.0043280432 0 0 0 C 1.8305835527 -5.6672296559 -0.0106913063 0 0 0 C -0.4776644919 -4.1241385930 -0.0350856841 0 0 0 C 0.4878745766 -6.1504374889 -0.0216183431 0 0 0 N 0.0226290140 1.4454412937 0.0027857096 0 0 0 N 1.0490212132 -0.7150204085 -0.0025056299 0 0 0 N 3.3565275233 -0.9222574456 -0.0021181800 0 0 0 N 0.7819493919 -3.5366479632 -0.0209894747 0 0 0 N -0.6869848558 -5.4583028850 -0.0344296657 0 0 0 N 0.6201391321 -7.5315417346 -0.0173402167 0 0 0 N 2.7519506322 -6.7184704215 -0.0001362616 0 0 0 N -1.5474717276 -3.2723013856 -0.0566728005 0 0 0 H 1.2281354442 3.1950109685 -0.0017122313 0 0 0 H 3.4036122922 1.8408669989 0.0003738044 0 0 0 H -0.8614313531 1.9720906246 0.0019582182 0 0 0 H 3.2439096950 -2.0017902725 -0.0042516782 0 0 0 H 4.2888900484 -0.4943946079 -0.0045525546 0 0 0 H 2.3717205683 -8.8564020400 0.0010623672 0 0 0 H -0.1588702305 -8.2022626092 -0.0209178183 0 0 0 H 0.8545518083 -2.4696274081 -0.0143491847 0 0 0 H -2.4728121825 -3.7117468534 -0.0378865298 0 0 0 H -1.4455746675 -2.2277196693 -0.0305601879 0 0 0 O -1.2629947156 -0.4614725538 0.0002435946 0 0 0 O 3.1056632338 -3.5829741036 -0.0013754391 0 0 0 // C7G6(2) 29 C -0.1663972464 -0.0153312826 0.0182844186 0 0 0 C 2.1764352488 -0.0853179145 0.0496989097 0 0 0 C 2.2912890171 1.3577999943 0.0366266350 0 0 0 C 1.0857275248 2.0538401970 0.0136210823 0 0 0 C -3.4522839790 2.2820174070 0.0421889926 0 0 0 C -6.5176365888 4.1298096991 0.2506107109 0 0 0 C -4.7746361811 2.8772782959 0.1241404620 0 0 0 C -4.6615819678 0.1179432309 0.0777207980 0 0 0 C -5.8860580293 1.9838725202 0.1823184632 0 0 0 N -0.1086348330 1.3960048956 0.0065239853 0 0 0 N 0.9987218360 -0.7437659641 0.0383910680 0 0 0 N 3.3103287474 -0.8699034346 0.1156974927 0 0 0 N -3.5078724387 0.8750069442 0.0142458681 0 0 0 N -5.9063100971 0.6174408537 0.1693710828 0 0 0 N -6.9926765685 2.8143306949 0.2635006105 0 0 0 N -5.1905313951 4.2098442801 0.1696716713 0 0 0 N -4.4821557937 -1.2524826427 -0.0108616173 0 0 0 H 1.0318889325 3.1675642154 0.0005703684 0 0 0 H 3.2672128146 1.8872103878 0.0483662160 0 0 0 H -1.0386939570 1.9722575065 -0.0045897478 0 0 0 H 3.1733819085 -1.8751590320 -0.0523330640 0 0 0 H 4.2208061447 -0.4667233329 -0.1286607606 0 0 0 H -7.2092474247 4.9984045922 0.3038619943 0 0 0 H -7.9698514104 2.4993513039 0.3150540171 0 0 0 H -2.5596029380 0.3374356238 -0.0158607752 0 0 0 H -5.2805428185 -1.8202815002 0.2955333183 0 0 0 H -3.5389523580 -1.6245215838 0.1705238149 0 0 0 O -1.3070096755 -0.5831354054 0.0032002686 0 0 0 O -2.3272574175 2.8705194278 0.0009779597 0 0 0 // C7G2(3) 29 C -0.0288890113 0.2274799401 0.0026019025 0 0 0 C 2.3217672391 0.2338157585 0.0153400722 0 0 0 C 2.3960413259 1.6835122399 -0.0250919191 0 0 0 C 1.1723983561 2.3409436802 -0.0451814486 0 0 0 C -5.3843770054 3.9054458663 0.0062879384 0 0 0 C -4.8303977220 0.3632486686 0.0288262398 0 0 0 C -4.9850648130 2.5035555509 0.0181771369 0 0 0 C -2.8805250977 4.3364439721 0.0026373759 0 0 0 C -3.5959600372 2.1896207394 0.0093555545 0 0 0 N -0.0040786436 1.6477923776 -0.0248239199 0 0 0 N 1.1658566015 -0.4573612695 0.0222452684 0 0 0 N 3.4788903261 -0.5097780722 0.0832455390 0 0 0 N -4.1985846242 4.7477335286 -0.0044632946 0 0 0 N -2.5126499940 3.0538800559 0.0119199193 0 0 0 N -3.5171016786 0.8168008045 0.0163278816 0 0 0 N -5.7482504904 1.3401238892 0.0305149015 0 0 0 N -1.9055298443 5.3409955505 -0.0716290726 0 0 0 H 1.0980318475 3.4531954926 -0.0819874365 0 0 0 H 3.3558902383 2.2414895663 -0.0375227437 0 0 0 H -0.9287946667 2.1809506139 -0.0250491113 0 0 0 H 3.3819418119 -1.5253284634 -0.0438344909 0 0 0 H 4.3851083255 -0.0784821528 -0.1236206565 0 0 0 H -5.0656560435 -0.7234226073 0.0369959234 0 0 0 H -2.5871584454 0.2703800469 0.0108947760 0 0 0 H -4.4208309871 5.7539148168 -0.0614158430 0 0 0 H -0.9718543347 4.9991597191 0.1980897599 0 0 0 H -2.1420815200 6.2169268615 0.4171779968 0 0 0 O -1.1431761859 -0.3679719770 0.0036244222 0 0 0 O -6.5032272472 4.4471971862 -0.0002850143 0 0 0 // C5G2(4) 29 C -0.1056434856 0.2453872596 -0.0033736874 0 0 0 C 2.2727379281 0.0479768072 -0.0020447583 0 0 0 C 2.4549803908 1.4967535495 0.0002658179 0 0 0 C 1.3023726103 2.2672599652 -0.0016707321 0 0 0 C 2.1514211351 -6.5582798055 -0.0028170808 0 0 0 C -0.4639216136 -4.1035425911 -0.0315384170 0 0 0 C 1.2185324883 -5.4373924228 -0.0169808783 0 0 0 C 3.9174712363 -4.7311357190 0.0096882117 0 0 0 C 1.7441274468 -4.1123792239 -0.0077775321 0 0 0 N 0.0710425210 1.6647374195 -0.0033164151 0 0 0 N 1.0472178201 -0.5253012112 -0.0042240832 0 0 0 N 3.3604819372 -0.7755371011 -0.0050788134 0 0 0 N 3.5136834344 -6.0526227444 0.0168202244 0 0 0 N 3.0683429856 -3.7027371723 -0.0078443418 0 0 0 N 0.6519725474 -3.2759935345 -0.0178140007 0 0 0 N -0.1731623249 -5.4122200434 -0.0317818724 0 0 0 N 5.2977165179 -4.4960848863 0.0942948798 0 0 0 H 1.3207763419 3.3815406479 -0.0031260145 0 0 0 H 3.4595710670 1.9689010723 0.0006566417 0 0 0 H -0.7998185688 2.2146301005 -0.0033091712 0 0 0 H 3.2724456821 -1.8297466028 -0.0002122212 0 0 0 H 4.2934276316 -0.3513023152 0.0125746037 0 0 0 H -1.4904842804 -3.6767986517 -0.0425221377 0 0 0 H 0.7043582826 -2.2022016350 -0.0131498304 0 0 0 H 4.2182853978 -6.8030767012 0.0863420900 0 0 0 H 5.5432810222 -3.5274113809 -0.1543730157 0 0 0 H 5.8884953349 -5.1748262541 -0.4080485317 0 0 0 O -1.2615374282 -0.2253872526 -0.0026918494 0 0 0 O 1.9711468878 -7.7894532779 0.0007807777 0 0 0 // C7G1(5) 29 C -0.1236251503 0.2476144263 0.0093469623 0 0 0 C 2.2171736486 0.0662506708 0.0361890943 0 0 0 C 2.4041364347 1.5058469554 0.0133235768 0 0 0 C 1.2356743449 2.2588026224 -0.0101546518 0 0 0 C -5.0771948060 4.5324473565 -0.0002279267 0 0 0 C -2.2387115155 6.7329174326 0.0295804089 0 0 0 C -3.8150236658 5.2686024094 0.0117816189 0 0 0 C -3.5813313125 2.4723882776 -0.0360137123 0 0 0 C -2.6038314463 4.5216209221 -0.0044772564 0 0 0 N 0.0094332912 1.6601969450 -0.0094131745 0 0 0 N 1.0113473010 -0.5331026780 0.0302389213 0 0 0 N 3.3150383962 -0.7650956320 0.1049150806 0 0 0 N -4.8125122247 3.1157270328 -0.0227269149 0 0 0 N -2.4129052756 3.1612902531 -0.0276494263 0 0 0 N -1.6049927113 5.4840359113 0.0079667363 0 0 0 N -3.5657258283 6.6411044083 0.0329727895 0 0 0 N -3.5644820374 1.1139260731 -0.0641949152 0 0 0 H 1.2516873369 3.3740346345 -0.0289561390 0 0 0 H 3.4052885161 1.9855663801 0.0205068783 0 0 0 H -0.8910979094 2.2467642293 -0.0219009915 0 0 0 H 3.1385208934 -1.7676215131 -0.0413380163 0 0 0 H 4.2461765269 -0.4038400645 -0.1258938881 0 0 0 H -1.6568592913 7.6797287542 0.0404072364 0 0 0 H -0.5925414572 5.3090085891 -0.0030773794 0 0 0 H -5.6746241849 2.5492910131 -0.0306157552 0 0 0 H -2.6325157274 0.5773569128 -0.0367170497 0 0 0 H -4.4512779126 0.6015355466 -0.0424242616 0 0 0 O -1.2848435393 -0.2513659479 0.0012859547 0 0 0 O -6.2564423142 4.9280413877 0.0049773606 0 0 0 // C5G1(6) 29 C -0.1108841161 0.1719895528 -0.0033260737 0 0 0 C 2.2727452117 0.0939260808 -0.0021849125 0 0 0 C 2.3862986851 1.5499107335 -0.0051188441 0 0 0 C 1.1976292652 2.2628449396 -0.0081993234 0 0 0 C 2.7623661176 -6.5168713631 -0.0003307516 0 0 0 C 6.1789441262 -5.4092042792 -0.0114565204 0 0 0 C 4.0813851551 -5.8883627385 -0.0036714650 0 0 0 C 1.9029852183 -4.1180592070 0.0119439011 0 0 0 C 4.1454108087 -4.4671872367 0.0046961622 0 0 0 N -0.0021409072 1.5991108815 -0.0077622617 0 0 0 N 1.0764523645 -0.5425317696 -0.0018813907 0 0 0 N 3.3910285348 -0.6829148542 -0.0006463313 0 0 0 N 1.7385034522 -5.4990099982 0.0064721149 0 0 0 N 3.1304431696 -3.5435784915 0.0127439404 0 0 0 N 5.5032769368 -4.1824975532 0.0001267300 0 0 0 N 5.3565607628 -6.4549281960 -0.0138181490 0 0 0 N 0.7936721795 -3.3315260364 0.0212035211 0 0 0 H 1.1613492127 3.3767677355 -0.0114092781 0 0 0 H 3.3683699028 2.0676462512 -0.0051158775 0 0 0 H -0.8985056329 2.1056019169 -0.0120992824 0 0 0 H 3.3165904841 -1.7461530446 0.0054817348 0 0 0 H 4.3073356454 -0.2243529704 0.0048881906 0 0 0 H 7.2892264711 -5.4611634399 -0.0186620194 0 0 0 H 5.9261961394 -3.2460671437 0.0034056333 0 0 0 H 0.7845068409 -5.8920196585 0.0093111121 0 0 0 H 0.8813194079 -2.2652576782 0.0093694401 0 0 0 H -0.1399958073 -3.7519989399 -0.0103404983 0 0 0 O -1.2472809342 -0.3475174063 -0.0008729498 0 0 0 O 2.4309451794 -7.7165767392 -0.0019902276 0 0 0 // C6G7(7) 29 C 0.1637315315 0.2136427709 0.0965980268 0 0 0 C 2.5252925652 0.2758815295 0.0584318354 0 0 0 C 2.5637560765 1.7293920548 -0.0041637898 0 0 0 C 1.3343359582 2.3724213355 -0.0097146605 0 0 0 C -3.0383376951 -3.6093303472 0.0481544075 0 0 0 C -3.7040132123 -7.1382367374 0.2783416427 0 0 0 C -3.1213659174 -5.0692573258 0.1395295948 0 0 0 C -0.5543097006 -4.0200589176 0.0843302862 0 0 0 C -1.9067695647 -5.8054528227 0.2060754560 0 0 0 N 0.1799301673 1.6386009342 0.0435083108 0 0 0 N 1.3846039494 -0.4397685787 0.1108857354 0 0 0 N 3.7046484785 -0.4283162256 0.0953491215 0 0 0 N -1.6605479805 -3.1894695483 0.0260979205 0 0 0 N -0.6117359987 -5.3591648069 0.1855820400 0 0 0 N -2.3055170609 -7.1319629555 0.2959221963 0 0 0 N -4.2303965242 -5.9171115268 0.1862179623 0 0 0 N 0.6927347882 -3.4276208379 -0.0195431032 0 0 0 H 1.2300493111 3.4807580328 -0.0588656633 0 0 0 H 3.5135630408 2.3023473851 -0.0432218312 0 0 0 H -0.7481772141 2.0869209059 0.0342399853 0 0 0 H 3.6577591787 -1.4503456834 -0.0019658929 0 0 0 H 4.5932219659 0.0363561079 -0.1154218162 0 0 0 H -4.2843080409 -8.0846843857 0.3365269349 0 0 0 H -1.6727498439 -7.9395793753 0.3542782196 0 0 0 H -1.5054894247 -2.1547339217 0.0086177539 0 0 0 H 1.4593131092 -4.0492019414 0.2648939681 0 0 0 H 0.8236522056 -2.4085261461 0.1340749777 0 0 0 O -0.9442224442 -0.3638081280 0.1239570439 0 0 0 O -3.9496851835 -2.7605400121 -0.0035663392 0 0 0 // CT PAIRS // C7T4(1) 28 C -0.1467362865 0.1612113254 0.0106846842 0 0 0 C 2.1930234009 0.0128630560 0.0334348078 0 0 0 C 2.3585244925 1.4535839814 0.0222822087 0 0 0 C 1.1791899453 2.1919977919 0.0058226366 0 0 0 C -3.4387496129 2.3878723926 -0.0006167577 0 0 0 C -5.9606534885 2.5026610069 0.0012808878 0 0 0 C -5.9799026353 1.0237525203 0.0040593514 0 0 0 C -4.7600501208 0.3636297926 0.0027125001 0 0 0 C -7.3177522356 0.3205187558 0.0090848296 0 0 0 N -0.0360814147 1.5707297327 0.0028539878 0 0 0 N 0.9945967720 -0.6048188982 0.0228904349 0 0 0 N 3.2968735373 -0.8120116225 0.0952235493 0 0 0 N -3.5367554449 1.0104012787 0.0000270007 0 0 0 N -4.6528437737 3.0667791039 -0.0008708442 0 0 0 H 1.1644445741 3.3069419427 -0.0048502983 0 0 0 H 3.3524568862 1.9483036391 0.0312096620 0 0 0 H -0.9450712387 2.1446639843 -0.0032813423 0 0 0 H 3.1215774232 -1.8129059406 -0.0658092724 0 0 0 H 4.2258376311 -0.4450265440 -0.1352247089 0 0 0 H -4.6955938164 -0.7498699324 0.0040196911 0 0 0 H -2.5958207455 0.4476658298 -0.0005718681 0 0 0 H -4.6006329544 4.0976852098 -0.0020335789 0 0 0 H -7.9272590175 0.6175661448 -0.8847057146 0 0 0 H -7.9172042955 0.6120253406 0.9115715003 0 0 0 H -7.1870408746 -0.7913656616 0.0051445648 0 0 0 O -1.3029896733 -0.3635778216 0.0012021123 0 0 0 O -6.9634031189 3.2473977133 0.0006917452 0 0 0 O -2.3341662782 3.0073426737 -0.0009947976 0 0 0 // C5T4(2) 28 C -0.0555886370 0.1437832431 0.0002513735 0 0 0 C 2.3318549929 0.0273170020 -0.0033559002 0 0 0 C 2.4601797249 1.4821054786 -0.0066640009 0 0 0 C 1.2819401766 2.2108332692 -0.0060022113 0 0 0 C 1.9635628753 -4.0332964745 0.0014111855 0 0 0 C 0.5822479402 -6.1479513296 -0.0011657621 0 0 0 C -0.6308545271 -5.3020214604 -0.0020066888 0 0 0 C -0.4601665746 -3.9248496000 0.0016481336 0 0 0 C -1.9793429727 -5.9855072255 -0.0068942528 0 0 0 N 0.0704046999 1.5658497804 -0.0017147851 0 0 0 N 1.1196891153 -0.5850373964 0.0003577857 0 0 0 N 3.4311220115 -0.7683659934 -0.0047725055 0 0 0 N 0.7828297793 -3.3156335433 0.0037477850 0 0 0 N 1.8039739507 -5.4156814313 0.0010587995 0 0 0 H 1.2622376593 3.3249443093 -0.0087286065 0 0 0 H 3.4483023553 1.9873150520 -0.0091696011 0 0 0 H -0.8181168916 2.0858355877 -0.0012924667 0 0 0 H 3.3286832100 -1.8289571440 -0.0034189347 0 0 0 H 4.3601650867 -0.3358556858 -0.0045754235 0 0 0 H -1.3165577341 -3.2089346095 0.0030619560 0 0 0 H 0.8766833406 -2.2342297267 0.0038873111 0 0 0 H 2.6710271753 -5.9752085734 -0.0018221530 0 0 0 H -2.0905379841 -6.6517996052 0.8888818009 0 0 0 H -2.0862415048 -6.6466145626 -0.9071271021 0 0 0 H -2.8101317148 -5.2354585650 -0.0068481598 0 0 0 O -1.1971939264 -0.3661781821 0.0015310034 0 0 0 O 0.6041015751 -7.3976930263 -0.0019279953 0 0 0 O 3.1078985409 -3.4955386985 -0.0001075574 0 0 0 // C7T2(3) 28 C -0.1758319722 0.0516621398 0.0083358422 0 0 0 C 2.1686482058 -0.0452363750 0.0339413256 0 0 0 C 2.3053196064 1.3992446747 0.0338573659 0 0 0 C 1.1105330448 2.1131011335 0.0153995899 0 0 0 C -4.8590183478 0.0607616191 -0.0003634178 0 0 0 C -3.5767775932 2.1933501557 0.0010883694 0 0 0 C -4.8383539287 2.9646973224 0.0058615533 0 0 0 C -6.0192480056 2.2429617241 0.0051813939 0 0 0 C -4.7741408394 4.4744972783 0.0113323278 0 0 0 N -0.0884573326 1.4653183887 0.0033629335 0 0 0 N 0.9866836202 -0.6904728032 0.0161552020 0 0 0 N 3.2962639473 -0.8432602388 0.0973676506 0 0 0 N -6.0241971225 0.8613731272 0.0016758202 0 0 0 N -3.6706800452 0.8000197827 -0.0017118249 0 0 0 H 1.0729660100 3.2278164612 0.0111814202 0 0 0 H 3.2890032843 1.9140327530 0.0524010263 0 0 0 H -1.0188530969 1.9995721838 -0.0029203969 0 0 0 H 3.1440322299 -1.8426393595 -0.0933777029 0 0 0 H 4.2077057738 -0.4488868422 -0.1585057978 0 0 0 H -7.0192204817 2.7352238605 0.0072868335 0 0 0 H -6.9034707994 0.3282771455 0.0019094255 0 0 0 H -2.7306110088 0.2464687761 -0.0027615040 0 0 0 H -4.2110709881 4.8527512854 -0.8818732119 0 0 0 H -4.2237153479 4.8473868417 0.9148405483 0 0 0 H -5.8008901698 4.9215744651 0.0057598857 0 0 0 O -1.3206858495 -0.4857769651 -0.0000928457 0 0 0 O -2.4485831382 2.7707900281 -0.0005262191 0 0 0 O -4.9288250499 -1.1798695459 -0.0010603225 0 0 0 // C7T3(4) 28 C -0.0408034208 0.1385197669 0.0117419676 0 0 0 C 2.3018547353 -0.0060379133 0.0375479574 0 0 0 C 2.4686117265 1.4356219609 0.0273443218 0 0 0 C 1.2897178775 2.1746270862 0.0090068103 0 0 0 C -3.4046038402 2.2863717308 -0.0015795861 0 0 0 C -4.7861706064 0.2130467670 -0.0022331740 0 0 0 C -6.0113336166 1.0635105330 -0.0050713340 0 0 0 C -5.8538023987 2.4343992626 -0.0039878463 0 0 0 C -7.3542970291 0.3731064763 -0.0090569070 0 0 0 N 0.0770351102 1.5511374478 0.0035971701 0 0 0 N 1.1071273225 -0.6260024412 0.0248156082 0 0 0 N 3.4132944232 -0.8253272505 0.1045566852 0 0 0 N -4.5920992751 3.0209276207 -0.0013700176 0 0 0 N -3.5515270638 0.9158044816 -0.0011540705 0 0 0 H 1.2763086640 3.2895903927 -0.0007334915 0 0 0 H 3.4634803717 1.9287372199 0.0405167708 0 0 0 H -0.8370853384 2.1007794057 -0.0038801439 0 0 0 H 3.2411086758 -1.8240245803 -0.0730352823 0 0 0 H 4.3315906273 -0.4514110827 -0.1571199043 0 0 0 H -6.7145650121 3.1426568353 -0.0053828982 0 0 0 H -4.4731830217 4.0416129107 -0.0013120240 0 0 0 H -2.6237974139 0.3511533444 -0.0007632424 0 0 0 H -7.4536889636 -0.2969865204 0.8850484288 0 0 0 H -7.4528372713 -0.2887167715 -0.9095086616 0 0 0 H -8.1938788886 1.1142704230 -0.0061922007 0 0 0 O -1.1953404911 -0.3731751847 0.0013044124 0 0 0 O -4.8138833239 -1.0332701507 -0.0009964413 0 0 0 O -2.2949809496 2.8905900535 -0.0014498398 0 0 0 // C5T2(5) 28 C -0.0491883643 0.2244153324 -0.0002368724 0 0 0 C 2.3240823483 0.0225938575 -0.0006310058 0 0 0 C 2.5144968416 1.4723082654 -0.0025520890 0 0 0 C 1.3685967376 2.2501040123 -0.0021840076 0 0 0 C -0.5887319748 -3.9972955752 -0.0010649872 0 0 0 C 1.9048712642 -4.1096857647 -0.0011753466 0 0 0 C 1.8476584928 -5.5880889960 -0.0057869801 0 0 0 C 0.5938287326 -6.1723635549 -0.0047882798 0 0 0 C 3.1430429219 -6.3664239519 -0.0108023219 0 0 0 N 0.1380040573 1.6484244343 -0.0019197449 0 0 0 N 1.0979285563 -0.5604373618 0.0014770834 0 0 0 N 3.4091933779 -0.7967873734 -0.0002006942 0 0 0 N -0.5598748914 -5.4120643859 -0.0013888034 0 0 0 N 0.6887784639 -3.4161788545 0.0000721644 0 0 0 H 1.3926716230 3.3645375463 -0.0009725055 0 0 0 H 3.5247733731 1.9319714437 -0.0043071217 0 0 0 H -0.7337146061 2.1956827604 -0.0041782564 0 0 0 H 3.2739525598 -1.8485195383 0.0001759483 0 0 0 H 4.3469968441 -0.3847249911 -0.0024652224 0 0 0 H 0.4515916988 -7.2780333370 -0.0063410715 0 0 0 H -1.4906004549 -5.8498637897 -0.0009261268 0 0 0 H 0.7473736537 -2.3394694220 0.0017653681 0 0 0 H 3.7681210434 -6.1051421995 0.8831854074 0 0 0 H 3.7590739553 -6.1105527954 -0.9128684428 0 0 0 H 2.9500776329 -7.4696162114 -0.0064751195 0 0 0 O -1.2111145649 -0.2222458523 -0.0003029688 0 0 0 O 3.0079299403 -3.4934775405 0.0014262173 0 0 0 O -1.6613840509 -3.3762899011 -0.0010607924 0 0 0 // C5T3(6) 28 C 0.0243474122 0.2688190195 -0.0013034688 0 0 0 C 2.3845677607 -0.0529760456 -0.0067674503 0 0 0 C 2.6500039909 1.3844107621 -0.0068207067 0 0 0 C 1.5459392467 2.2202290655 -0.0032700878 0 0 0 C 1.8210445970 -4.1314298631 0.0034781878 0 0 0 C -0.6735571994 -3.9893982194 0.0072108145 0 0 0 C -0.7305261317 -5.4800393696 0.0153069447 0 0 0 C 0.4585785058 -6.1781414326 0.0130762049 0 0 0 C -2.0917570101 -6.1338272791 0.0245029015 0 0 0 N 0.2871885309 1.6814493520 -0.0011971259 0 0 0 N 1.1315507082 -0.5746017970 -0.0044196084 0 0 0 N 3.4327917467 -0.9206294884 -0.0099916996 0 0 0 N 1.6858258911 -5.5221665268 0.0063740350 0 0 0 N 0.6351484405 -3.4236521822 0.0037761960 0 0 0 H 1.6255072812 3.3322221410 -0.0021026175 0 0 0 H 3.6830662919 1.7900179060 -0.0098414435 0 0 0 H -0.5541515978 2.2739489708 0.0042344842 0 0 0 H 3.2657942021 -1.9648588330 -0.0057759785 0 0 0 H 4.3868276478 -0.5480624374 -0.0016541403 0 0 0 H 0.5070778009 -7.2913483348 0.0162553832 0 0 0 H 2.5717047927 -6.0426486119 0.0049806759 0 0 0 H 0.7269071812 -2.3508332613 0.0002226137 0 0 0 H -2.6923992340 -5.8000216481 -0.8616879437 0 0 0 H -2.6728906327 -5.8183192110 0.9305198379 0 0 0 H -2.0092758046 -7.2505735149 0.0130698797 0 0 0 O -1.1608176457 -0.1109747176 0.0020156588 0 0 0 O -1.6838038023 -3.2650006352 0.0030807243 0 0 0 O 2.9720043572 -3.6157549494 0.0004206573 0 0 0 // CU PAIRS // C7U4(1) 25 C -0.1355363482 0.1490210589 0.0102136366 0 0 0 C 2.2031555299 -0.0212295333 0.0332362684 0 0 0 C 2.3830834831 1.4176519111 0.0236493915 0 0 0 C 1.2114030617 2.1669353204 0.0063532320 0 0 0 C -3.4065883553 2.4103298150 -0.0017001671 0 0 0 C -5.9285824705 2.5868845147 -0.0002993423 0 0 0 C -5.9559975522 1.1161682822 0.0002858986 0 0 0 C -4.7627849399 0.4136771983 -0.0002573590 0 0 0 N -0.0092662781 1.5566166145 0.0013819527 0 0 0 N 0.9986026828 -0.6281412433 0.0225083309 0 0 0 N 3.3020012006 -0.8520084492 0.0932683405 0 0 0 N -4.6028077114 3.1169997670 -0.0011679873 0 0 0 N -3.5266389896 1.0298528226 -0.0013475631 0 0 0 H 1.2074502004 3.2818121636 -0.0027413979 0 0 0 H 3.3819506052 1.9026521113 0.0345940774 0 0 0 H -0.9118064005 2.1375162392 -0.0048540433 0 0 0 H 3.1252604650 -1.8521886865 -0.0665940074 0 0 0 H 4.2327163256 -0.4862272643 -0.1323058800 0 0 0 H -4.7296627447 -0.7008656811 0.0001913013 0 0 0 H -6.9390080077 0.6018586236 0.0013938751 0 0 0 H -4.5237821058 4.1459712237 -0.0011115225 0 0 0 H -2.5914947644 0.4547036510 -0.0011765769 0 0 0 O -1.2985838484 -0.3619464989 0.0015368979 0 0 0 O -6.9052857493 3.3623680244 -0.0000349834 0 0 0 O -2.2922512465 3.0071760586 -0.0021332648 0 0 0 // C5U4(2) 25 C -0.0615409538 0.1429031303 -0.0021932481 0 0 0 C 2.3261435904 0.0314320318 -0.0039824217 0 0 0 C 2.4506367729 1.4862521394 -0.0073587878 0 0 0 C 1.2706455225 2.2124281713 -0.0056946260 0 0 0 C 1.9664484724 -4.0319866815 0.0006058238 0 0 0 C 0.5796046497 -6.1485137322 -0.0004436352 0 0 0 C -0.6103954314 -5.2842147878 0.0009755515 0 0 0 C -0.4546844498 -3.9079233111 0.0014198550 0 0 0 N 0.0608244208 1.5647864448 -0.0026177276 0 0 0 N 1.1154284025 -0.5835139259 -0.0024262178 0 0 0 N 3.4277040065 -0.7612236771 -0.0014760034 0 0 0 N 1.8062088640 -5.4136167590 -0.0012726369 0 0 0 N 0.7871756950 -3.3038947248 0.0010255116 0 0 0 H 1.2473524848 3.3263225557 -0.0057813311 0 0 0 H 3.4380947868 1.9924492391 -0.0106436396 0 0 0 H -0.8298240150 2.0812430035 -0.0015430692 0 0 0 H 3.3291972459 -1.8212121658 0.0011371934 0 0 0 H 4.3558511333 -0.3270655032 -0.0039524771 0 0 0 H -1.3110792824 -3.1917651869 0.0022680097 0 0 0 H -1.6109329115 -5.7636202093 0.0030939723 0 0 0 H 2.6735062071 -5.9734071975 -0.0005376393 0 0 0 H 0.8855770319 -2.2197279606 0.0007064945 0 0 0 O -1.2015900594 -0.3698351953 -0.0011234433 0 0 0 O 0.6038606582 -7.3964067822 -0.0001831604 0 0 0 O 3.1094345546 -3.4942806617 0.0022083778 0 0 0 // C7U2(3) 25 C -0.1280778708 0.1617012372 0.0156873940 0 0 0 C 2.2132024142 0.0129588218 0.0398889518 0 0 0 C 2.3816316456 1.4534960650 0.0353541288 0 0 0 C 1.2029625361 2.1931029129 0.0173360002 0 0 0 C -4.7423540864 0.3048579439 0.0007616935 0 0 0 C -3.4406819565 2.4268410866 0.0003254530 0 0 0 C -4.7008063143 3.1834750064 0.0000689936 0 0 0 C -5.8951900477 2.4887881585 0.0000106915 0 0 0 N -0.0110394743 1.5727325881 0.0092753217 0 0 0 N 1.0167385105 -0.6051454630 0.0273389152 0 0 0 N 3.3230096045 -0.8091300730 0.1011923637 0 0 0 N -3.5486589290 1.0320719622 0.0015913471 0 0 0 N -5.9104730169 1.1100574367 0.0003263092 0 0 0 H 1.1898674142 3.3080591576 0.0099865507 0 0 0 H 3.3766562616 1.9462114649 0.0506059856 0 0 0 H -0.9231750130 2.1410073971 0.0005855896 0 0 0 H 3.1484120134 -1.8060341503 -0.0845223278 0 0 0 H 4.2390308769 -0.4354168104 -0.1689734262 0 0 0 H -6.8886046795 2.9945620005 -0.0004727045 0 0 0 H -4.6611621715 4.2913413291 -0.0002942638 0 0 0 H -2.6179165610 0.4497191211 0.0018585620 0 0 0 H -6.7914803568 0.5793492354 0.0002444476 0 0 0 O -1.2840381013 -0.3554128883 0.0033554409 0 0 0 O -2.3084188551 2.9951601428 -0.0006482786 0 0 0 O -4.8176007924 -0.9344198937 0.0002874851 0 0 0 // C7U3(4) 25 C -0.0373363850 0.1420035439 0.0119629912 0 0 0 C 2.3061730708 0.0069627272 0.0353776100 0 0 0 C 2.4676063665 1.4492713182 0.0197360449 0 0 0 C 1.2861809215 2.1836732879 0.0004271318 0 0 0 C -3.4062786956 2.2791847615 -0.0017800448 0 0 0 C -4.7869816245 0.1993579918 -0.0009166863 0 0 0 C -5.9913751242 1.0631749463 0.0000227213 0 0 0 C -5.8538613406 2.4331246186 0.0001513648 0 0 0 N 0.0760412212 1.5547115066 -0.0006760054 0 0 0 N 1.1134273817 -0.6177315254 0.0270312320 0 0 0 N 3.4196232961 -0.8083545712 0.1034418443 0 0 0 N -3.5494168944 0.9091168683 -0.0018440869 0 0 0 N -4.5959359841 3.0196379829 -0.0010445175 0 0 0 H 1.2677527630 3.2984995862 -0.0130189469 0 0 0 H 3.4601801457 1.9464416327 0.0289628696 0 0 0 H -0.8386144098 2.1008443749 -0.0077036204 0 0 0 H 3.2512744239 -1.8094124247 -0.0642305261 0 0 0 H 4.3384291445 -0.4335188755 -0.1549103322 0 0 0 H -6.7177857043 3.1365292296 0.0013587160 0 0 0 H -6.9879682178 0.5755314407 0.0010731963 0 0 0 H -2.6183630405 0.3483727546 -0.0012646881 0 0 0 H -4.4732869357 4.0399487710 -0.0006530576 0 0 0 O -1.1906454529 -0.3727471036 0.0031033647 0 0 0 O -4.8110991172 -1.0450889771 -0.0007174580 0 0 0 O -2.3007914553 2.8888675668 -0.0021495222 0 0 0 // C5U2(5) 25 C -0.0588462314 0.2206381177 0.0010144465 0 0 0 C 2.3155069153 0.0238254456 -0.0012276806 0 0 0 C 2.5019754981 1.4741555998 -0.0023896956 0 0 0 C 1.3543128364 2.2493151170 -0.0036809415 0 0 0 C -0.5881952319 -3.9955257927 -0.0004474384 0 0 0 C 1.9078321574 -4.1084064851 -0.0008798715 0 0 0 C 1.8256522533 -5.5770745545 -0.0007644187 0 0 0 C 0.5815662541 -6.1762049863 -0.0003405208 0 0 0 N 0.1253381637 1.6445415196 -0.0023653011 0 0 0 N 1.0900724911 -0.5617135987 0.0011208117 0 0 0 N 3.4024444880 -0.7927244569 -0.0027708059 0 0 0 N 0.6880142929 -3.4138620816 -0.0007715023 0 0 0 N -0.5677144876 -5.4152431953 -0.0009287733 0 0 0 H 1.3751271699 3.3639378535 -0.0065653326 0 0 0 H 3.5107907638 1.9371506749 -0.0014862689 0 0 0 H -0.7480311432 2.1889989419 -0.0036966692 0 0 0 H 3.2711448978 -1.8447934754 -0.0025557472 0 0 0 H 4.3390121576 -0.3780312637 -0.0091746965 0 0 0 H 0.4408264760 -7.2816752448 0.0008287868 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-6.2666643710 -3.5394987494 -0.0009782921 0 0 0 N -0.6698854884 1.2441406208 -0.0391626402 0 0 0 N 1.2897417905 2.6520944733 -0.0109341209 0 0 0 N 3.3228799492 1.2804855271 0.0134550800 0 0 0 N 2.4428189688 -0.8244805510 0.0075698920 0 0 0 N -0.8726138465 3.5799718488 -0.1136662374 0 0 0 N -3.3662592768 -1.0142604947 0.0019773813 0 0 0 N -5.3789411243 0.1797206808 0.0044642921 0 0 0 H 4.5913953524 -0.5104882820 0.0304839838 0 0 0 H 4.0181431685 2.0380409789 0.0199678573 0 0 0 H -1.7416120070 1.2281770863 -0.0386802131 0 0 0 H -0.4330627559 4.4684453302 0.1559748023 0 0 0 H -1.8570194116 3.4551531478 0.1589448699 0 0 0 H -3.4639504393 -3.1220220733 -0.0024876759 0 0 0 H -2.2734476431 -1.0265363106 -0.0007295941 0 0 0 H -5.8620594665 1.0918676725 0.0036310157 0 0 0 H -6.9388805660 -3.5904418278 -0.8973915164 0 0 0 H -6.9353005714 -3.5910022778 0.8980929604 0 0 0 H -5.5915169718 -4.4323762072 -0.0023990689 0 0 0 O -0.7112511457 -1.0747295428 -0.0039835912 0 0 0 O -7.4556274139 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4.5427342323 7.2107992586 0.0304905038 0 0 0 C 6.7316080338 5.8952183316 0.0430527876 0 0 0 N -0.5765791857 1.4950167919 -0.0879032305 0 0 0 N 1.4653242758 2.7212485560 -0.0971838800 0 0 0 N 3.4056842148 1.2380324947 -0.0043740933 0 0 0 N 2.3857005153 -0.8096529425 0.0640910620 0 0 0 N -0.5741229202 3.8708702407 -0.2415422414 0 0 0 N 3.1561869727 7.2704089959 0.0186496080 0 0 0 N 3.0215374260 4.9290286699 -0.0076020749 0 0 0 H 4.5498894922 -0.6270491898 0.1043671207 0 0 0 H 4.1222498832 2.0093774998 -0.0065973044 0 0 0 H -1.6062869698 1.5077071843 -0.1459500688 0 0 0 H -0.0213326446 4.7530542009 -0.1169258199 0 0 0 H -1.5548259311 3.8877608277 0.0605325409 0 0 0 H 5.0673091657 8.1936695419 0.0429453054 0 0 0 H 2.6585392143 8.1708326227 0.0232950041 0 0 0 H 2.3811407486 4.0249978060 -0.0426977938 0 0 0 H 7.0925765438 5.3072460029 -0.8409762246 0 0 0 H 7.0784246914 5.3417407977 0.9548771463 0 0 0 H 7.2133109470 6.9056781950 0.0289185891 0 0 0 O -0.8268317294 -0.8145667643 0.0002434707 0 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-2.5277390674 -0.0077353567 0 0 0 C -6.0534515989 -1.3049231551 -0.0055210881 0 0 0 C -6.1356166755 -3.8543396552 -0.0155063974 0 0 0 N -0.6446377969 1.2223837375 -0.0344729890 0 0 0 N 1.2574977707 2.7056602112 -0.0062006284 0 0 0 N 3.3452956222 1.4162601967 0.0099864296 0 0 0 N 2.5515978956 -0.7216949225 0.0007191471 0 0 0 N -0.9362801194 3.5542248527 -0.1074985286 0 0 0 N -5.3384034086 -0.1101613437 -0.0000140756 0 0 0 N -3.2961980954 -1.2654254637 -0.0002888196 0 0 0 H 4.6863049726 -0.3213671931 0.0237870998 0 0 0 H 4.0100493254 2.2003767107 0.0199634630 0 0 0 H -1.7076868451 1.1438166195 -0.0379293783 0 0 0 H -0.5161324790 4.4520283405 0.1650656301 0 0 0 H -1.9029251493 3.3997720832 0.2096214277 0 0 0 H -7.1631208243 -1.2011410113 -0.0077985532 0 0 0 H -5.8156688115 0.8000517852 -0.0038942137 0 0 0 H -2.2123034664 -1.2318362717 -0.0011201603 0 0 0 H -5.8383139166 -4.4667784505 0.8756449901 0 0 0 H -5.8429938146 -4.4533182682 -0.9175040237 0 0 0 H -7.2465167851 -3.7154676589 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4.5828424952 -0.2381380400 -0.0196354832 0 0 0 H 3.8803114584 2.3195219110 0.0006782835 0 0 0 H -1.7786766674 1.1528311039 -0.0260986497 0 0 0 H -0.6361665780 4.4900667886 0.2785382876 0 0 0 H -1.9771573654 3.4596749524 0.4879525080 0 0 0 H 1.0446715049 6.3572055463 -0.0501526972 0 0 0 H 2.1190624511 4.2176560431 0.0019343624 0 0 0 H 5.8801584963 5.9880101846 0.0080149237 0 0 0 H 2.6031346024 9.4814538037 -0.9557395115 0 0 0 H 2.5786630748 9.5029695642 0.8392267462 0 0 0 H 1.1407796470 8.8467064219 -0.0707289988 0 0 0 O -0.7191121984 -1.0658277033 -0.0044292928 0 0 0 O 5.1549780718 8.3917383294 -0.0037843014 0 0 0 O 4.6802433982 3.7878079013 0.0039738887 0 0 0 // G1T4(7) 31 C -0.0225944619 -0.0456549410 -0.0148038014 0 0 0 C 3.5670031177 -0.0806086896 -0.0110058519 0 0 0 C 1.4273552028 0.1338458048 -0.0173222230 0 0 0 C -0.0783498691 2.5001478146 -0.0075302725 0 0 0 C 1.9406816962 1.4593376472 -0.0081608491 0 0 0 C 1.4191627979 6.2979830995 -0.0018937258 0 0 0 C 3.3580881760 7.9181095246 -0.0054301876 0 0 0 C 4.2735640513 6.7533418053 -0.0154770233 0 0 0 C 3.7052902583 5.4904593916 -0.0146914528 0 0 0 C 5.7609067207 7.0185408784 -0.0264470843 0 0 0 N -0.6716301169 1.2460736386 -0.0160909118 0 0 0 N 1.2661507223 2.6582167485 -0.0038580936 0 0 0 N 3.3175903090 1.2974016442 -0.0044612361 0 0 0 N 2.4544019975 -0.8093605281 -0.0187409028 0 0 0 N -0.8902081450 3.5956547956 0.0047288156 0 0 0 N 2.3387556826 5.2591115025 -0.0063719178 0 0 0 N 1.9777005849 7.5732034058 0.0004426319 0 0 0 H 4.6025403880 -0.4842609316 -0.0105118507 0 0 0 H 4.0186727087 2.0488322135 0.0070589359 0 0 0 H -1.7009553773 1.1751884552 -0.0061986403 0 0 0 H -0.4810755921 4.5730697612 -0.0043253412 0 0 0 H -1.9059960256 3.4734217979 -0.0440182646 0 0 0 H 4.3418507405 4.5739932511 -0.0214958613 0 0 0 H 1.9439684943 4.2544100373 -0.0055329597 0 0 0 H 1.3081421720 8.3589570137 0.0049308184 0 0 0 H 6.0562628652 7.6413048100 0.8584520355 0 0 0 H 6.0502444933 7.6082842427 -0.9358494184 0 0 0 H 6.3458312833 6.0640122271 -0.0118462568 0 0 0 O -0.7176871294 -1.0752412715 -0.0089642830 0 0 0 O 3.7107377728 9.1141481450 -0.0019089725 0 0 0 O 0.1719438054 6.1201084710 0.0003939232 0 0 0 // GU PAIRS // G6U4(1) 28 C -0.0579348728 -0.0213577556 -0.0128152713 0 0 0 C 3.5229911233 -0.0662421241 0.0104050601 0 0 0 C 1.3839597756 0.1360420480 -0.0067749498 0 0 0 C -0.1112216127 2.4617033590 -0.0224476914 0 0 0 C 1.8939362305 1.4679135733 0.0003067281 0 0 0 C -4.0497330062 0.0955757030 0.0032063087 0 0 0 C -6.2374219587 -1.1738011499 0.0016034943 0 0 0 C -5.4352115194 -2.4065077075 -0.0000866353 0 0 0 C -4.0541026655 -2.3197383202 -0.0008881742 0 0 0 N -0.7271485956 1.2224502477 -0.0291306606 0 0 0 N 1.2160882647 2.6557165253 -0.0000488341 0 0 0 N 3.2704557027 1.3096156803 0.0125447099 0 0 0 N 2.4147338206 -0.8054583112 0.0002442899 0 0 0 N -0.9570585382 3.5574043930 -0.0984207567 0 0 0 N -5.4356659874 0.0100031039 0.0041676792 0 0 0 N -3.3754706972 -1.1151393516 0.0009107241 0 0 0 H 4.5599218347 -0.4672630704 0.0166720399 0 0 0 H 3.9590752473 2.0732753047 0.0158074416 0 0 0 H -1.7961250690 1.1855976413 -0.0328330920 0 0 0 H -0.5255231513 4.4527434256 0.1619405607 0 0 0 H -1.9396757298 3.4250751228 0.1765063266 0 0 0 H -3.4012699712 -3.2234120625 -0.0029686107 0 0 0 H -5.9616397754 -3.3829233865 -0.0015029110 0 0 0 H -5.9467757092 0.9065699584 0.0034637788 0 0 0 H -2.2819259207 -1.0882080230 -0.0009122063 0 0 0 O -0.7248021517 -1.0985158573 -0.0033302584 0 0 0 O -7.4802801550 -1.0809572731 0.0007643383 0 0 0 O -3.4590524368 1.2147651829 0.0035828241 0 0 0 // G11U7(2) 28 C 0.0567936079 -0.0111627980 0.0023393994 0 0 0 C 3.6477924128 0.1511777208 0.0198306438 0 0 0 C 1.4979954379 0.2290952488 0.0078457510 0 0 0 C -0.1175877609 2.5309764907 -0.0505433713 0 0 0 C 1.9518628545 1.5744312486 -0.0190158516 0 0 0 C 3.8349125371 5.1157733657 -0.0015233160 0 0 0 C 1.6236262482 6.2510475438 0.0054097482 0 0 0 C 2.3179375004 7.5497451463 0.0080954316 0 0 0 C 3.6984406252 7.5670403082 0.0049406601 0 0 0 N -0.6561818232 1.2561038231 -0.0175644603 0 0 0 N 1.2117681035 2.7339281621 -0.0435856744 0 0 0 N 3.3291371218 1.5094605490 -0.0097915129 0 0 0 N 2.5793871877 -0.6514999731 0.0300246108 0 0 0 N -0.9585485705 3.6130195433 -0.1377243363 0 0 0 N 2.4522535771 5.1156950078 -0.0009404437 0 0 0 N 4.4283858505 6.3908779626 0.0008418284 0 0 0 H 4.7033380241 -0.1967884691 0.0307919644 0 0 0 H 3.9488708195 2.3559630498 -0.0129807599 0 0 0 H -1.6801375708 1.1369063787 -0.0606160398 0 0 0 H -0.5218201325 4.5663458908 -0.0470056013 0 0 0 H -1.9409262967 3.4984854394 0.1323805077 0 0 0 H 4.2920740428 8.5099521858 0.0054334209 0 0 0 H 1.7185148389 8.4829765312 0.0117266538 0 0 0 H 1.9346391807 4.1278050641 -0.0169183867 0 0 0 H 5.4571753644 6.3941981989 0.0015282390 0 0 0 O -0.5994861209 -1.0670144198 0.0068488303 0 0 0 O 0.3716178933 6.1207503275 0.0079394948 0 0 0 O 4.5492638491 4.0833531991 -0.0035242765 0 0 0 // G11U7(3) 28 C 0.0225342542 0.0062923925 0.0065356103 0 0 0 C 3.6162352798 -0.0957487916 0.0158591999 0 0 0 C 1.4778103105 0.1382467247 0.0085876956 0 0 0 C 0.0382054326 2.5522312044 -0.0455333710 0 0 0 C 2.0312102385 1.4462214481 -0.0199424240 0 0 0 C 2.0541112427 6.0964826056 0.0036001869 0 0 0 C 4.2094963868 4.8550990516 -0.0018677459 0 0 0 C 4.9170124308 6.1483905197 -0.0001615980 0 0 0 C 4.1807298102 7.3163173234 0.0028367265 0 0 0 N -0.5935464198 1.3224611793 -0.0098364787 0 0 0 N 1.3771962280 2.6578269836 -0.0424086556 0 0 0 N 3.3997471658 1.2819931869 -0.0141269911 0 0 0 N 2.4915918390 -0.8187346293 0.0284201714 0 0 0 N -0.7289339724 3.6916505695 -0.1377048425 0 0 0 N 2.8050444747 4.9355453135 -0.0010547121 0 0 0 N 2.7961774990 7.2898394849 0.0048313215 0 0 0 H 4.6421719093 -0.5228127060 0.0273751374 0 0 0 H 4.0760861616 2.0889823364 -0.0164724104 0 0 0 H -1.6229464672 1.2778139664 -0.0561100909 0 0 0 H -0.2262584673 4.6056416396 -0.0354203781 0 0 0 H -1.7027022580 3.6500311272 0.1820243269 0 0 0 H 4.6488404447 8.3273245518 0.0042118317 0 0 0 H 6.0263931043 6.1553889166 -0.0024616716 0 0 0 H 2.2123220226 3.9927910794 -0.0164014949 0 0 0 H 2.2399081297 8.1554067084 0.0068411721 0 0 0 O -0.7151924281 -0.9942062788 0.0106513656 0 0 0 O 4.7919257946 3.7393272396 -0.0036842743 0 0 0 O 0.7986876044 6.1208569138 0.0070633133 0 0 0 // G6U2(4) 28 C -0.0187004482 -0.1456262573 -0.0207723348 0 0 0 C 3.5646049272 -0.2013315372 0.0619974855 0 0 0 C 1.4262810503 0.0058249232 0.0027462097 0 0 0 C -0.0564908424 2.3390694942 -0.0676407924 0 0 0 C 1.9405057347 1.3361049596 -0.0058046239 0 0 0 C -3.9675919575 -2.5073032174 0.0035731248 0 0 0 C -4.0194765819 -0.0180835858 0.0067426641 0 0 0 C -5.4871832898 -0.0617969835 0.0188628342 0 0 0 C -6.1160517464 -1.2931898872 0.0207823876 0 0 0 N -0.6758206312 1.1047528471 -0.0639581068 0 0 0 N 1.2709674141 2.5293716035 -0.0351223720 0 0 0 N 3.3162939713 1.1748086351 0.0319601909 0 0 0 N 2.4544257512 -0.9371555246 0.0462027924 0 0 0 N -0.8989141085 3.4387428828 -0.1670082778 0 0 0 N -3.3572435827 -1.2486257138 0.0008113382 0 0 0 N -5.3847949659 -2.4609949574 0.0122339754 0 0 0 H 4.5996287776 -0.6053144478 0.0966123834 0 0 0 H 4.0045123033 1.9386545299 0.0357938884 0 0 0 H -1.7478327203 1.0615816820 -0.0593273985 0 0 0 H -0.4704320684 4.3293036583 0.1149831071 0 0 0 H -1.8817601586 3.3034414962 0.1071631752 0 0 0 H -7.2247654751 -1.4060045191 0.0286451834 0 0 0 H -6.0546557253 0.8907052059 0.0234908103 0 0 0 H -2.2614636653 -1.2414179050 -0.0045245521 0 0 0 H -5.8389604559 -3.3842130247 0.0131178401 0 0 0 O -0.6985176222 -1.2112331768 -0.0034008866 0 0 0 O -3.3690507476 1.0711591597 0.0011005802 0 0 0 O -3.3614727740 -3.5897223934 -0.0008564517 0 0 0 // G6U3(5) 28 C -0.0012889710 -0.0271791095 -0.0172040197 0 0 0 C 3.5837227369 -0.0911000754 0.0318532822 0 0 0 C 1.4451758214 0.1216534237 -0.0015795634 0 0 0 C -0.0295468828 2.4620292766 -0.0470272034 0 0 0 C 1.9634188909 1.4501828540 -0.0060622036 0 0 0 C -3.9815771010 0.0852655657 0.0018973713 0 0 0 C -4.0255992387 -2.4116129396 0.0002205097 0 0 0 C -5.5050959407 -2.3330726186 0.0005582148 0 0 0 C -6.1256957882 -1.1041526908 0.0030373995 0 0 0 N -0.6528355085 1.2295321938 -0.0523915312 0 0 0 N 1.2975149892 2.6461179583 -0.0190618308 0 0 0 N 3.3385134529 1.2857563716 0.0153298184 0 0 0 N 2.4713680006 -0.8239602830 0.0236368574 0 0 0 N -0.8676762043 3.5674146122 -0.1333165127 0 0 0 N -3.3663666156 -1.1449651003 0.0010529870 0 0 0 N -5.3812603547 0.0689963360 0.0042077062 0 0 0 H 4.6179576143 -0.4978554625 0.0501380173 0 0 0 H 4.0284011813 2.0480667512 0.0157812902 0 0 0 H -1.7173614977 1.1915936258 -0.0560723251 0 0 0 H -0.4266568395 4.4526144016 0.1471887325 0 0 0 H -1.8434505157 3.4396003235 0.1670322845 0 0 0 H -7.2323373038 -0.9769763856 0.0042710588 0 0 0 H -6.0828409648 -3.2802753901 -0.0007405296 0 0 0 H -2.2771694186 -1.1424524747 -0.0006543605 0 0 0 H -5.8307747752 0.9934473763 0.0036345067 0 0 0 O -0.6864013638 -1.0868433199 -0.0021314095 0 0 0 O -3.3688092327 -3.4677562905 -0.0002554270 0 0 0 O -3.3729437140 1.1946047607 0.0004548384 0 0 0 // G2U4(6) 28 C -0.0335908389 -0.0323837634 -0.0000479937 0 0 0 C 3.5528467435 0.0437105899 0.0100442951 0 0 0 C 1.4106222657 0.1806267407 0.0067048486 0 0 0 C -0.1338671285 2.5073966426 0.0161026537 0 0 0 C 1.9028910766 1.5162010652 0.0107443701 0 0 0 C 4.2283336474 4.8287062175 -0.0062498631 0 0 0 C 4.4900474715 7.3474630962 -0.0132509128 0 0 0 C 3.0201557373 7.4343351244 -0.0458163094 0 0 0 C 2.2761924389 6.2708057903 -0.0525087366 0 0 0 N -0.7122311788 1.2548784159 -0.0034621764 0 0 0 N 1.1883137313 2.7029795883 0.0255747335 0 0 0 N 3.2766209402 1.4079486528 0.0130481437 0 0 0 N 2.4618681580 -0.7308137835 0.0069684990 0 0 0 N -0.9990019814 3.6050219915 -0.0452901484 0 0 0 N 4.9713536071 6.0041845391 0.0015627154 0 0 0 N 2.8458036167 5.0099458175 -0.0290092700 0 0 0 H 4.5979034148 -0.3350069929 0.0096603844 0 0 0 H 3.9442308760 2.2317201534 0.0121455901 0 0 0 H -1.7392419148 1.1644910930 -0.0481110224 0 0 0 H -0.5568001579 4.4831126334 0.2604796277 0 0 0 H -1.9226712385 3.4695052450 0.3898965868 0 0 0 H 1.1615927025 6.2891486095 -0.0835976969 0 0 0 H 2.5486658595 8.4382559039 -0.0660031445 0 0 0 H 5.9972035378 5.8861047503 0.0200850431 0 0 0 H 2.2147367229 4.1427727543 -0.0176372692 0 0 0 O -0.7179037068 -1.0685064122 -0.0052807565 0 0 0 O 5.2915537982 8.2988486888 -0.0001405347 0 0 0 O 4.7829538354 3.7005622814 0.0055817710 0 0 0 // G1U4(7) 28 C 0.0091490664 -0.0466853142 -0.0108215099 0 0 0 C 3.5963023852 -0.2001756574 -0.0137029937 0 0 0 C 1.4646297174 0.0857773679 -0.0145503377 0 0 0 C 0.0388917824 2.5005405530 -0.0031124416 0 0 0 C 2.0225057053 1.3932722228 -0.0053936040 0 0 0 C 1.6898226160 6.2457084143 -0.0027839258 0 0 0 C 3.6943461111 7.7935137035 -0.0001039764 0 0 0 C 4.5385118107 6.5858128398 0.0011573307 0 0 0 C 3.9366140571 5.3413038074 0.0004828647 0 0 0 N -0.5967472737 1.2672556608 -0.0108791034 0 0 0 N 1.3879595347 2.6139910242 -0.0007277314 0 0 0 N 3.3930696080 1.1852478541 -0.0043888129 0 0 0 N 2.4597800003 -0.8907619803 -0.0195541291 0 0 0 N -0.7342218949 3.6245095633 0.0123254977 0 0 0 N 2.2979986007 7.4968237176 -0.0024128280 0 0 0 N 2.5655928888 5.1632907629 -0.0021850649 0 0 0 H 4.6178576342 -0.6374656362 -0.0160325980 0 0 0 H 4.1189139700 1.9126054276 0.0043334170 0 0 0 H -1.6276416848 1.2301411614 0.0021006981 0 0 0 H -0.2893840052 4.5842057648 -0.0021121607 0 0 0 H -1.7527623513 3.5408967706 -0.0537814920 0 0 0 H 4.5399712688 4.4031763217 0.0025750405 0 0 0 H 5.6414882411 6.7073581674 0.0036050040 0 0 0 H 1.6601673481 8.3087494588 -0.0015519017 0 0 0 H 2.1267216703 4.1744185848 -0.0010408493 0 0 0 O -0.7180104504 -1.0541684112 -0.0053192313 0 0 0 O 4.0808459605 8.9770657594 0.0009919856 0 0 0 O 0.4385181271 6.1152057608 -0.0032332454 0 0 0 // TU PAIRS // T4U4(1) 27 C 0.0372971544 0.0360924237 0.0010719146 0 0 0 C 2.5615930889 0.0008815310 0.0037020662 0 0 0 C 2.5372430255 1.4816708881 0.0110692955 0 0 0 C 1.3008679027 2.1068329726 0.0107393763 0 0 0 C 3.8542778854 2.2217594551 0.0186938922 0 0 0 C -3.3931958935 2.0049329333 0.0002083233 0 0 0 C -5.9226121569 2.0393132231 0.0000427485 0 0 0 C -5.8713718068 0.5678913741 0.0000227795 0 0 0 C -4.6446199695 -0.0704812295 -0.0000569897 0 0 0 N 0.0975712044 1.4178357245 0.0051602898 0 0 0 N 1.2704369886 -0.6030994135 -0.0001595279 0 0 0 N -4.6262466184 2.6438832053 0.0000634827 0 0 0 N -3.4448681469 0.6182750920 -0.0000035958 0 0 0 H 1.2034501809 3.2172567502 0.0156007153 0 0 0 H -0.8427226169 1.9310482263 0.0038874222 0 0 0 H 1.2513617077 -1.6350924230 -0.0041058470 0 0 0 H 4.4730789711 1.9381394018 -0.8725723654 0 0 0 H 4.4584603373 1.9474496317 0.9230815872 0 0 0 H 3.6942881942 3.3296721692 0.0121025432 0 0 0 H -4.5501204235 -1.1810239911 -0.0001198269 0 0 0 H -6.8266982627 0.0035204854 -0.0000514720 0 0 0 H -4.6049379493 3.6759745036 0.0001107531 0 0 0 H -2.4990236760 0.1084061226 -0.0004952617 0 0 0 O 3.5838371504 -0.7136435031 0.0008103111 0 0 0 O -1.0481494546 -0.6117318039 -0.0013114213 0 0 0 O -6.9419385171 2.7550831651 0.0000447409 0 0 0 O -2.3092358412 2.6514331817 0.0004385017 0 0 0 // T4U2(2) 27 C 0.0253343156 0.0415261150 0.0000882086 0 0 0 C 2.5504969424 0.0114636066 0.0025846725 0 0 0 C 2.5196116761 1.4935550679 0.0071634172 0 0 0 C 1.2807691989 2.1166434290 0.0056864338 0 0 0 C 3.8353243100 2.2374131109 0.0130550257 0 0 0 C -4.6022913916 -0.2606015067 -0.0000902268 0 0 0 C -3.4730980695 1.9711893437 0.0000416828 0 0 0 C -4.7938103763 2.6160982926 0.0000332382 0 0 0 C -5.9248385606 1.8211208007 0.0002236869 0 0 0 N 0.0783187836 1.4262920974 0.0019638889 0 0 0 N 1.2627721215 -0.5928357533 -0.0003585070 0 0 0 N -3.4771833008 0.5698176231 -0.0002316918 0 0 0 N -5.8300260232 0.4443981260 0.0001075595 0 0 0 H 1.1823281023 3.2274318346 0.0074185198 0 0 0 H -0.8674374163 1.9279797053 0.0014983648 0 0 0 H 1.2399626565 -1.6248305397 -0.0033319121 0 0 0 H 4.4528371540 1.9584566706 -0.8809666573 0 0 0 H 4.4431442564 1.9618906223 0.9149090984 0 0 0 H 3.6736819089 3.3453570264 0.0104345723 0 0 0 H -6.9568068961 2.2420351523 0.0005565151 0 0 0 H -4.8521934061 3.7234836505 0.0000473973 0 0 0 H -2.5225414415 0.0731115161 -0.0005845599 0 0 0 H -6.6660269918 -0.1550923363 0.0005688332 0 0 0 O 3.5756613256 -0.7012826304 0.0009067500 0 0 0 O -1.0516050121 -0.6117725495 -0.0012435220 0 0 0 O -2.3871402452 2.6199490767 0.0002886355 0 0 0 O -4.5635560224 -1.5015659163 -0.0000850721 0 0 0 // T2U4(3) 27 C -0.0178804378 -0.0007720654 -0.0010567579 0 0 0 C 2.4783269850 -0.0267863684 0.0016152468 0 0 0 C 2.4999941029 1.4506351249 0.0055582681 0 0 0 C 1.2764986815 2.1000793624 0.0032231958 0 0 0 C 3.8325687127 2.1632726276 0.0127118796 0 0 0 C 2.3366420000 -4.0169974358 -0.0002034168 0 0 0 C 3.5034861034 -6.2614596351 -0.0000156361 0 0 0 C 4.7760780038 -5.5208451437 -0.0000611030 0 0 0 C 4.7588264651 -4.1378377421 0.0000567580 0 0 0 N 0.0796239918 1.4069721451 -0.0011787269 0 0 0 N 1.2254427111 -0.6440999010 -0.0007548295 0 0 0 N 2.3585096264 -5.4073590086 -0.0000439254 0 0 0 N 3.5858373826 -3.4072731699 0.0000944158 0 0 0 H 1.1944254929 3.2116626631 0.0049719260 0 0 0 H -0.8241978254 1.8983471571 -0.0022668513 0 0 0 H 1.2014783887 -1.7174105985 -0.0012614363 0 0 0 H 4.4432779832 1.8750848350 -0.8826699703 0 0 0 H 4.4334503184 1.8747426250 0.9147603356 0 0 0 H 3.6951212239 3.2741779888 0.0122991886 0 0 0 H 5.6934620546 -3.5301147828 0.0000763534 0 0 0 H 5.7241832934 -6.0968201985 -0.0002618258 0 0 0 H 1.4376312437 -5.8745058362 -0.0001962110 0 0 0 H 3.5843170813 -2.3328511807 -0.0000628329 0 0 0 O 3.5431837761 -0.7133090144 0.0006139853 0 0 0 O -1.1115087476 -0.5886339754 -0.0013781400 0 0 0 O 3.3589217603 -7.4995566931 0.0000363714 0 0 0 O 1.2570215911 -3.3690381743 -0.0005341960 0 0 0 // T3U4(4) 27 C 0.0589532723 -0.0071081319 -0.0003692757 0 0 0 C 2.5595887761 -0.0044044405 0.0022314965 0 0 0 C 2.5310385843 1.4851742075 0.0060955518 0 0 0 C 1.2996400793 2.1097952131 0.0037055017 0 0 0 C 3.8469756973 2.2255907131 0.0127005362 0 0 0 C 0.0508924827 -3.9761392890 -0.0000037085 0 0 0 C -1.1891882851 -6.1820806946 0.0001038166 0 0 0 C -2.4378672124 -5.4008847130 0.0000531982 0 0 0 C -2.3761984099 -4.0193735569 -0.0000675151 0 0 0 N 0.1092827263 1.3868861680 -0.0005581941 0 0 0 N 1.2863901227 -0.6363035423 0.0000263567 0 0 0 N -0.0184957894 -5.3651045134 0.0001558919 0 0 0 N -1.1798177913 -3.3261265632 -0.0001181319 0 0 0 H 1.1870873112 3.2184691349 0.0052102843 0 0 0 H -0.8040439813 1.8588336799 -0.0011290494 0 0 0 H 1.2744130787 -1.7073248360 -0.0003880652 0 0 0 H 4.4616570028 1.9421614340 -0.8814461172 0 0 0 H 4.4528215676 1.9419709905 0.9129750027 0 0 0 H 3.6900475499 3.3342649503 0.0123495583 0 0 0 H -3.2912241300 -3.3827990679 -0.0001151548 0 0 0 H -3.4043983125 -5.9452574171 0.0000289486 0 0 0 H 0.8864490943 -5.8621398385 0.0001016068 0 0 0 H -1.1501619361 -2.2578199779 -0.0004081967 0 0 0 O 3.5999018176 -0.6902493830 0.0011209874 0 0 0 O -1.0548518213 -0.6041407634 -0.0006499889 0 0 0 O -1.0823552148 -7.4235937764 0.0000774334 0 0 0 O 1.1504938974 -3.3655857199 -0.0000477223 0 0 0 // T4U3(5) 27 C 0.0109893956 -0.0523178602 0.0002644404 0 0 0 C 2.5379419961 -0.0319774463 0.0022273768 0 0 0 C 2.4843334302 1.4482193176 0.0068581348 0 0 0 C 1.2360429936 2.0487327599 0.0058983275 0 0 0 C 3.7881438362 2.2117351841 0.0138828049 0 0 0 C -3.4734277358 1.8562731849 -0.0000946179 0 0 0 C -4.7383389467 -0.3038422883 -0.0000131739 0 0 0 C -5.9883333134 0.4897056796 0.0001364108 0 0 0 C -5.9262847654 1.8654007471 0.0001885077 0 0 0 N 0.0489176822 1.3344840506 0.0020736297 0 0 0 N 1.2620523161 -0.6635748154 -0.0008094200 0 0 0 N -3.5443193693 0.4795007443 -0.0001998184 0 0 0 N -4.7036713952 2.5239483894 0.0001682979 0 0 0 H 1.1164538903 3.1572146957 0.0085601440 0 0 0 H -0.8960322696 1.8246153950 0.0016266173 0 0 0 H 1.2627352738 -1.6960220606 -0.0026274031 0 0 0 H 4.4109626922 1.9410110228 -0.8787115955 0 0 0 H 4.3982706186 1.9454944271 0.9166709257 0 0 0 H 3.6085997402 3.3166937139 0.0103615284 0 0 0 H -6.8287844656 2.5185573429 0.0002038401 0 0 0 H -6.9560722833 -0.0527867488 0.0001709354 0 0 0 H -2.6063504945 -0.0375394070 -0.0002954873 0 0 0 H -4.6422902276 3.5501447973 0.0000557605 0 0 0 O 3.5795282057 -0.7195066921 0.0009807977 0 0 0 O -1.0593944433 -0.7149867581 -0.0004554237 0 0 0 O -4.6793084802 -1.5462356008 -0.0000199431 0 0 0 O -2.4022334155 2.5213229914 -0.0000502893 0 0 0 // T2U2(6) 27 C -0.0804214111 -0.0057182177 0.0017864140 0 0 0 C 2.4188689136 -0.0211856317 0.0043391496 0 0 0 C 2.4340912651 1.4584079743 0.0109631452 0 0 0 C 1.2084041884 2.1013736865 0.0108642113 0 0 0 C 3.7634203594 2.1774669465 0.0188541737 0 0 0 C 4.8772350126 -4.0655702489 -0.0000959171 0 0 0 C 2.3765033938 -4.0514504964 -0.0003416601 0 0 0 C 2.3861040696 -5.5221679608 -0.0003494776 0 0 0 C 3.6005334382 -6.1798091220 -0.0001716868 0 0 0 N 0.0133814137 1.4024968657 0.0055057748 0 0 0 N 1.1646065187 -0.6423454340 0.0009089185 0 0 0 N 3.6343158022 -3.4277220277 -0.0003364900 0 0 0 N 4.7906246653 -5.4792299994 -0.0000312400 0 0 0 H 1.1215065751 3.2126614148 0.0152220816 0 0 0 H -0.8909898657 1.8920217614 0.0067391938 0 0 0 H 1.1676309338 -1.7134002060 -0.0008680009 0 0 0 H 4.3793601119 1.8854002249 -0.8716028529 0 0 0 H 4.3629955541 1.8964076977 0.9241442497 0 0 0 H 3.6187996542 3.2877231432 0.0111098278 0 0 0 H 3.6849328032 -7.2909865443 -0.0001284715 0 0 0 H 1.4188475029 -6.0645379953 -0.0004249420 0 0 0 H 3.6296918134 -2.3549787193 -0.0000549577 0 0 0 H 5.6994129754 -5.9606706116 0.0000506962 0 0 0 O 3.4792981735 -0.7061926686 0.0018040869 0 0 0 O -1.1760935843 -0.5935143633 -0.0006041103 0 0 0 O 1.3175288029 -3.3685145550 -0.0003039531 0 0 0 O 5.9752488745 -3.4838807235 0.0000431412 0 0 0 // T3U2(7) 27 C 0.1621197327 0.0106173094 0.0001570318 0 0 0 C 2.6615308898 0.0526829470 0.0084281233 0 0 0 C 2.6111445450 1.5410214963 0.0157083277 0 0 0 C 1.3715181092 2.1490532041 0.0089249752 0 0 0 C 3.9227586588 2.2899546564 0.0319668384 0 0 0 C -2.3876837906 -3.9696976495 -0.0002925361 0 0 0 C 0.1152403291 -4.0078595662 -0.0001700612 0 0 0 C 0.0705224006 -5.4782077819 -0.0002514015 0 0 0 C -1.1570396304 -6.1104497302 -0.0001270338 0 0 0 N 0.1938267546 1.4077713763 -0.0004822487 0 0 0 N 1.4017176263 -0.6013077284 0.0021497254 0 0 0 N -1.1311359327 -3.3572446754 -0.0007010291 0 0 0 N -2.3324415811 -5.3840871665 -0.0000398158 0 0 0 H 1.2427054816 3.2562284171 0.0104877964 0 0 0 H -0.7281373839 1.8627757756 -0.0017540024 0 0 0 H 1.3855816742 -1.6697835166 0.0010291862 0 0 0 H 4.5493237483 2.0036574812 -0.8532982467 0 0 0 H 4.5214120315 2.0110739081 0.9389288473 0 0 0 H 3.7630683454 3.3982530286 0.0255759835 0 0 0 H -1.2646365859 -7.2199172041 -0.0000770800 0 0 0 H 1.0265084759 -6.0394347338 -0.0004428118 0 0 0 H -1.1153032240 -2.2894450387 -0.0009007782 0 0 0 H -3.2518143604 -5.8457461320 -0.0001975588 0 0 0 O 3.7205818298 -0.6046665142 0.0075291406 0 0 0 O -0.9378802974 -0.6019269171 -0.0013838561 0 0 0 O 1.1895612714 -3.3515989523 0.0003094200 0 0 0 O -3.4717139266 -3.3626504246 -0.0001658023 0 0 0 // T2U3(8) 27 C -0.0838285304 -0.0028042155 0.0014364410 0 0 0 C 2.4183965245 -0.0199674673 0.0030835406 0 0 0 C 2.4323219208 1.4599532131 0.0085508913 0 0 0 C 1.2067071017 2.1030248111 0.0081088230 0 0 0 C 3.7624637689 2.1771467646 0.0155428016 0 0 0 C 2.4073157580 -4.0164165357 -0.0002868278 0 0 0 C 4.9104373709 -4.1164593317 -0.0001517305 0 0 0 C 4.7979283642 -5.5924962386 -0.0000846731 0 0 0 C 3.5540893125 -6.1852844844 -0.0002238309 0 0 0 N 0.0108179829 1.4042896319 0.0036658896 0 0 0 N 1.1615212980 -0.6388703768 0.0006095376 0 0 0 N 3.6598360887 -3.4347794051 -0.0001355768 0 0 0 N 2.3972349359 -5.4185409379 -0.0004582834 0 0 0 H 1.1198973942 3.2144609079 0.0115265247 0 0 0 H -0.8931920103 1.8941932397 0.0042596709 0 0 0 H 1.1589202807 -1.7045502777 -0.0007023150 0 0 0 H 4.3760680204 1.8851957111 -0.8761995107 0 0 0 H 4.3626381917 1.8926708566 0.9190488683 0 0 0 H 3.6209006291 3.2876155397 0.0102104308 0 0 0 H 3.4055030705 -7.2893998693 -0.0001338660 0 0 0 H 5.7323847827 -6.1901719765 0.0000568940 0 0 0 H 3.6589411442 -2.3650407053 -0.0000850869 0 0 0 H 1.4623021345 -5.8467649167 -0.0004162556 0 0 0 O 3.4766165563 -0.7059465609 0.0008319375 0 0 0 O -1.1786541301 -0.5928112550 0.0000741547 0 0 0 O 5.9819517514 -3.4819090446 -0.0001754159 0 0 0 O 1.3235986172 -3.3789056517 -0.0002266466 0 0 0 // T3U3(9) 27 C 0.1583595941 0.0153899911 0.0001678185 0 0 0 C 2.6622548953 0.0660126935 0.0044677741 0 0 0 C 2.6065106320 1.5537785015 0.0099726762 0 0 0 C 1.3635906156 2.1563554022 0.0068657465 0 0 0 C 3.9130304355 2.3121590644 0.0201572028 0 0 0 C 0.0922773212 -3.9710743977 -0.0001101975 0 0 0 C -2.4150065135 -4.0222121922 0.0000659392 0 0 0 C -2.3327264356 -5.5000092515 0.0002250982 0 0 0 C -1.1005280480 -6.1168751420 0.0002093436 0 0 0 N 0.1875499829 1.4127176403 0.0004858530 0 0 0 N 1.4030376208 -0.5891144784 0.0012997006 0 0 0 N -1.1504740538 -3.3651953818 0.0001005934 0 0 0 N 0.0708549467 -5.3735204957 -0.0000859712 0 0 0 H 1.2321851080 3.2630754355 0.0092678148 0 0 0 H -0.7354073535 1.8664345965 0.0010499802 0 0 0 H 1.3957754618 -1.6518948765 0.0002844889 0 0 0 H 4.5375701472 2.0315745776 -0.8681795540 0 0 0 H 4.5174923703 2.0410294401 0.9253571102 0 0 0 H 3.7428028698 3.4186587658 0.0130737718 0 0 0 H -0.9733381344 -7.2237926849 0.0004570917 0 0 0 H -3.2780025844 -6.0806033351 0.0002557921 0 0 0 H -1.1389541549 -2.3004844484 -0.0003988695 0 0 0 H 0.9967404509 -5.8208491211 0.0002455525 0 0 0 O 3.7198933941 -0.5944806033 0.0026483040 0 0 0 O -0.9370959816 -0.6018140129 -0.0012905056 0 0 0 O -3.4718504464 -3.3636027933 -0.0000716861 0 0 0 O 1.1887810742 -3.3585189427 -0.0003134412 0 0 0