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1.9006632825 H 3.5361819140 -0.3020698294 1.4343052642 O 2.8782063698 1.2615219366 0.8131073143 H 3.0803994637 0.9170451459 -0.1001824409 H 3.0974902987 2.1922821778 0.7855861928 O -0.9538010140 1.9397577014 -2.3984084164 H -1.3857298379 1.0609285899 -2.3833533597 H -1.4951343895 2.4997620691 -1.8360238246 O -3.9801434632 -0.2507241274 1.0606597053 H -4.1273665661 0.3435735733 0.2855425702 H -3.5268602162 0.2700285805 1.7328783264 O -1.6256645386 -1.6499604502 2.6607986701 H -0.6652354888 -1.7903990763 2.5725839944 H -2.0253130035 -1.9861836157 1.8530679615 adamantane(H2O)10 C -0.0896274895 -1.3747592859 0.6600679288 C -0.9269721819 -1.3685467071 -0.6181619956 C -0.8369367304 0.0068148784 -1.2779578703 H -0.5617146939 -2.1353045547 -1.3056105989 H -1.9683166561 -1.5999381424 -0.3815697275 C -1.3676910735 1.0693685749 -0.3165339581 C -0.5301524201 1.0620830657 0.9615632193 H -1.3190872977 2.0542373047 -0.7872647407 H -2.4138200762 0.8644436137 -0.0766671583 C -0.6200527959 -0.3128138901 1.6223451448 H -0.0342756870 -0.3210344439 2.5446866286 H -1.6580652945 -0.5327440882 1.8832607866 C 1.3676910735 -1.0693685749 0.3165339581 H -0.1539520920 -2.3614079686 1.1337909718 C 0.6200527959 0.3128138901 -1.6223451448 H -1.4375964466 0.0117058371 -2.1951333077 C 1.4567166401 0.3058613418 -0.3436732777 H 1.0021050826 -0.4356907856 -2.3206953522 H 0.6902358990 1.2894693177 -2.1072520631 H 2.5021851585 0.5253744544 -0.5903235752 C 0.9269721819 1.3685467071 0.6181619956 H 1.9750475096 -1.0858024308 1.2246993062 H 1.7578598643 -1.8328784876 -0.3607674073 H 1.5295440895 1.3785793252 1.5296018754 H -0.9106366200 1.8243276770 1.6516659110 H 1.0004872605 2.3566633718 0.1575784510 O 3.9840794758 -2.1482388185 -1.3333885819 H 3.7981057182 -2.9574081503 -0.8468879776 H 3.2775916315 -2.0884364015 -1.9943609800 O 1.3267166086 -4.3944587354 -0.6166772131 H 1.9808472638 -4.1407909037 0.0685981206 H 0.4886681575 -4.4736326719 -0.1590070513 O 3.0224166595 -3.5115883263 1.2936976569 H 2.4664392897 -3.3993042701 2.0899229380 H 3.6284141893 -2.7645176893 1.3154435974 O 1.5401489691 -2.7405685858 3.4380981553 H 2.1351956064 -1.9665720542 3.5487146130 H 0.6580349800 -2.3833488369 3.3261382283 O 3.1014446758 -0.5624335679 3.3639806963 H 3.6615513388 -0.5407903449 2.5731704202 H 2.7664813513 0.3357572471 3.4992778922 O 1.6449275856 -2.7084667518 -2.7227537071 H 1.2441357368 -3.0483638528 -3.5215445463 H 1.4912635979 -3.3783646256 -2.0249622577 O 1.8989537356 1.9629590953 3.6376163841 H 1.9924648532 2.8595764874 3.3153461559 H 0.9757452972 1.8759134528 3.9323222913 O 4.4549323292 -0.6334390042 0.8846415375 H 4.3172413954 -1.1207583785 0.0463106315 H 4.7045105711 0.2548076163 0.6298287487 O -0.7573727500 1.6398088461 4.3248063118 H -0.8522646941 0.7479467910 4.6626587887 H -1.5880181663 1.8472132652 3.8684815535 O -3.1122990457 1.9714330497 2.8166583991 H -3.3049273002 1.1879300693 2.2959001732 H -3.1281382185 2.7184785823 2.2144982727 alanine(H2O)10 H 2.4867406037 -0.7783402934 0.4343805634 N 1.4968199763 -0.9827562768 0.5086151689 H 1.2422936530 -1.6186830191 -0.2410270619 C 0.7139744405 0.2316162538 0.3985297623 H 0.6952538401 0.7304847878 1.3741742888 C 1.2216067375 1.2228119001 -0.6673170660 H 2.2381285395 1.5284352651 -0.4287958479 H 1.2157774865 0.7504752422 -1.6483349424 H 0.5895406770 2.1063819950 -0.6967431152 C -0.7062634895 -0.1341033803 0.0105527012 O -1.0065771242 -1.0415668828 -0.7166712370 O -1.6027622877 0.7096754329 0.5265250263 H -2.4978748245 0.4728479182 0.2338895305 O -0.0450168657 -1.9589647689 2.6407661687 H 0.6188778475 -1.7399663538 1.9635820591 H -0.7951438795 -2.3664450300 2.1718676181 O -0.5582153083 -0.6316884088 -3.3063578816 H -0.8825651171 0.2068128526 -2.9412460291 H -1.0625494092 -1.3114957289 -2.8490714731 O -1.1081966583 0.4065967123 3.2318147786 H -0.6445147342 -0.4608565007 3.1457592726 H -1.9991673495 0.2466753680 2.9175581177 O -3.5832400411 0.1864255880 -1.1603480203 H -3.3216131930 -0.6741015396 -1.4999129894 H -3.1469314400 0.8329824325 -1.7332947963 O -1.4778371991 1.7841722391 -2.2128802338 H -0.7815217244 2.2193979438 -2.7041684011 H -1.5606022482 2.3272582582 -1.3887252465 O -1.6376463559 3.2666520103 -0.0219092707 H -1.0181791142 3.1501295239 0.7301886237 H -2.4689368554 2.9345314588 0.3223102957 O -0.2071767420 2.7235120840 2.1826332809 H 0.7417662587 2.6273558128 2.2661429401 H -0.6029159783 1.9351779417 2.6147950722 O -2.0645176044 -2.8664988336 0.9921671509 H -1.4233475580 -3.1922364097 0.3325341613 H -2.7107257168 -2.3600023008 0.4986218244 O 1.6002265864 -1.9063365840 -2.2707215741 H 2.4081023742 -1.4110427642 -2.4071439229 H 0.8934854483 -1.4265301413 -2.7490083023 O 0.0669075394 -3.5912779707 -0.5749223381 H 0.6940878398 -3.5545892188 0.1509304031 H 0.4779818087 -3.1353886628 -1.3212776729 caffeine(H2O)10 N 1.2545813351 1.0600335590 -0.0015889738 C 1.8263647521 -0.2072673901 0.0005078096 N 0.9683420208 -1.2860054395 -0.0013534651 C -0.1025389902 1.3847426930 0.0008565441 C -0.9127831960 0.2050038347 0.0016631810 C -0.3739780211 -1.0741697597 0.0006303965 N -2.2760170065 0.0249095882 -0.0034698071 C -2.4716885949 -1.3056179431 -0.0076406466 N -1.3552195940 -2.0028626216 -0.0065965890 C 1.5034596718 -2.6303213369 0.0095144820 O 3.0292616029 -0.3500808768 -0.0019797859 O -0.4940579080 2.5383136141 0.0007126232 C -3.2638341038 1.0685123141 0.0093066466 C 2.2073662201 2.1584705205 -0.0028164043 H -3.4457228338 -1.7528467336 -0.0130689771 H 2.5038566565 -2.6032499340 -0.4185254042 H 0.8434801385 -3.2690556946 -0.5729642741 H 1.5598559613 -3.0081420046 1.0319601809 H -2.7475902276 2.0260003171 -0.0463346020 H -3.8493129985 1.0268917943 0.9299164155 H -3.9370452578 0.9648328959 -0.8432283158 H 2.8068381664 2.1278607790 -0.9123005792 H 2.8722823901 2.0689786500 0.8554256866 H 1.6403410652 3.0849430108 0.0467529089 O 0.3080227494 0.1223721965 2.7392661767 H 1.2648764911 0.1144031122 2.9241617159 H -0.0150084542 1.0028065339 2.9866211449 O 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-3.0222223021 -1.8919469022 O -0.3323241156 2.8406844726 2.8185348831 H -0.5577235525 2.9504381656 1.8841656597 H 0.4794125547 3.3311040758 2.9607065415 ethanol(H2O)10 H 2.1307102131 0.4150227979 -0.0003151603 C 1.2684565517 -0.2458409234 0.0000148126 H 1.2999770673 -0.8801262153 -0.8814104235 H 1.3002906729 -0.8796494121 0.8817725184 C -0.0154891059 0.5697284944 -0.0000122504 H -0.0487123475 1.2139532507 0.8910525946 H -0.0486896750 1.2139169624 -0.8911106606 O -1.1108584460 -0.3227149700 -0.0000247227 H -1.9312476943 0.1799367643 0.0003730464 O -1.8930454667 -3.0650367235 0.0313449474 H -1.2078017518 -3.0298854470 0.7033311418 H -1.4507240050 -2.9416575170 -0.8182582570 O -3.6662615003 0.6997470395 0.1236922970 H -3.7681163352 -0.0257006812 0.7859175198 H -3.8954990700 0.2973893467 -0.7256330141 O -3.2790603570 -1.0588323989 -1.9524970931 H -2.4250881865 -1.3859411205 -2.2954732924 H -3.5225786101 -1.7091038750 -1.2879175986 O -3.4659721927 -1.4578797403 1.5932093719 H -3.1162727984 -2.1160928301 0.9686589962 H -2.7424494519 -1.3509280552 2.2291180375 O -1.7280781315 1.3621274148 -2.6086012889 H -1.8934312522 2.0301700927 -1.9262060177 H -2.4124807001 0.6898735796 -2.5105811792 O -0.7036016496 -1.8834471470 -2.2072772346 H -0.1228508488 -1.4321697445 -2.8330516900 H -0.7200284179 -1.2883217730 -1.4333693249 O -0.8525490561 -1.3479510446 2.5347957275 H -0.8711108420 -1.0560752543 1.6054975716 H -0.4392514746 -0.6271601327 3.0177951976 O -2.1383566641 2.8452214516 -0.2848058356 H -2.8709535528 2.2398540047 -0.0672049091 H -1.6846377217 3.0160559487 0.5404940782 O 0.7168149448 0.2725641216 -3.1144823385 H -0.1534164362 0.7147148993 -3.0529160295 H 1.3727353018 0.9344023728 -2.8965550032 O 1.1001297045 0.7583556764 2.9764553095 H 1.7481836068 0.0513439924 2.9344033263 H 1.5166752740 1.5375305236 2.6039390038 glycerol(H2O)10 C -1.2603933518 -0.6482975017 -0.3254455546 C -0.0000000006 0.0744915540 0.1786345878 C 1.2603933502 -0.6482975228 -0.3254455351 O -0.0000000044 1.4275720351 -0.1735476550 H 0.0000001124 1.5079351919 -1.1350824984 O 2.3738078756 -0.1318377190 0.3571318663 H 3.1787379910 -0.5280873443 0.0078801066 O -2.3738078752 -0.1318377332 0.3571318803 H -3.1787379968 -0.5280872885 0.0078800480 H -1.1591161302 -1.7281339656 -0.1424136549 H -1.3569453597 -0.4886644088 -1.4115699389 H 0.0000000099 0.0697793499 1.2717777765 H 1.3569453478 -0.4886645181 -1.4115699345 H 1.1591161166 -1.7281339702 -0.1424135538 O -1.8815168874 0.9678394856 2.8432816581 H -2.1183862844 0.2156970000 2.2877065959 H -2.2018774948 1.7399658835 2.3555817854 O 2.2471875838 2.7062965291 0.5957520770 H 1.3757247145 2.2865947602 0.4522677038 H 2.7583080422 2.0564858041 1.0864669048 O 0.7953975486 1.2140040892 2.9701302861 H 0.9895858333 2.0251715957 2.4964154395 H -0.1790240394 1.1597574543 3.0510738799 O 2.5236677854 1.9100746526 -1.9798813046 H 3.2952597699 1.3471013034 -1.9197010714 H 2.4672883168 2.3763002507 -1.1166014450 O 1.8023071800 -1.3213330013 2.7730052612 H 2.3423005710 -1.0611525558 2.0196776614 H 1.4005172981 -0.4833307491 3.0562365778 O -2.4379256602 2.6004620851 0.5619349198 H -1.5129554462 2.8445614210 0.4547115267 H -2.4563607757 1.6282117549 0.4642194679 O 0.0305989637 1.3971257500 -2.8521424076 H 0.0753587945 0.5198677320 -3.2358529334 H 0.9541583290 1.6998092748 -2.7326278221 O -2.8420832351 1.6102849267 -2.0533685079 H -1.9488863190 1.7207680106 -2.3962162507 H -2.9072284980 2.1846767309 -1.2747908458 O -0.0885219919 -2.7991509631 1.5297739357 H -0.8824158748 -2.5884482502 2.0225548033 H 0.6408664339 -2.3944105022 2.0446563964 O -4.1265218751 -0.7377876388 -1.4431311235 H -3.5268921016 -1.3178375131 -1.9147854262 H -3.9044354806 0.1647403886 -1.7401484735 glycine(H2O)10 H 0.7627180789 1.1514950957 1.1697020283 C 0.7671545611 0.7459962061 0.1435970507 H 0.6994365724 1.5956779278 -0.5437573075 N 1.9343778203 -0.0523122926 -0.1731654859 H 2.7410723921 0.2411403397 0.3636298466 H 1.7417161643 -1.0273810085 0.0361604267 C -0.4941509604 -0.0776672117 0.0234641486 O -0.5386513797 -1.2772577432 0.0501666567 O -1.5842652949 0.6891466049 -0.0799382895 H -2.3810013681 0.1373396795 -0.1375186945 O -1.7643182452 0.1177010721 -2.7912382051 H -1.8944720714 1.0683247157 -2.7455537080 H -0.8040849851 -0.0050110983 -2.9151878178 O -0.9503571202 0.7252496359 2.8895865995 H -1.7846517352 0.2753413112 2.7014297370 H -0.9986949234 1.6025483463 2.4856664079 O -3.4267028736 -0.9818394811 -1.0048382032 H -3.2219258158 -1.9187930200 -1.0283990984 H -3.0187726978 -0.6214006148 -1.8186007474 O 0.9877318112 0.1124466775 -2.8085356437 H 1.5951298394 0.2517730481 -2.0625004274 H 0.9789180983 -0.8603211575 -2.8837634199 O 0.4459900814 -1.5949530369 2.6852134994 H 0.2135388293 -0.6774939038 2.9035515803 H -0.4010406515 -2.0216906805 2.5407963834 O 0.7661335450 -2.4724793799 -2.0938415303 H 1.5487482000 -2.6429246994 -1.5583067547 H 0.0905720716 -2.1999101759 -1.4614292477 O -1.0029675635 3.0124252099 1.2297086675 H -0.4269167364 3.3020772644 0.5171951360 H -1.8674150802 2.8782165400 0.8352314635 O -2.8550120210 -1.1401887218 1.7977391770 H -3.6365507775 -1.0411016226 1.2469869405 H -2.1843055319 -1.5570267989 1.2421851611 O 1.6938118192 -2.8972041681 0.6401818511 H 1.5147977700 -2.4723201502 1.4970223589 H 0.8536841566 -3.2897669532 0.3918579504 O -0.5869661848 2.6822387186 -1.8804997134 H -1.0933671667 2.0945639416 -1.3069228775 H -0.0032487100 2.1276929061 -2.4123223012 glutamine(H2O)10 C -2.3196821336 -0.3631807091 -0.1145791877 C -1.1304361832 0.1617360372 0.6818525280 C 0.1472937566 -0.2930559120 -0.0470955841 H 0.0912252622 -1.3624735648 -0.2526672051 H 0.2075583279 0.2381788466 -0.9999733108 C 1.3832826948 0.0110219903 0.8028838532 H 1.3072593043 1.0313487148 1.1797907785 H 1.4289491137 -0.6802095806 1.6436444611 C 2.6439704313 -0.1533853595 -0.0272199888 O 3.3454090700 -1.1371706555 -0.0061610975 N 2.9022632049 0.9036234190 -0.8349393097 H 3.7215297191 0.8832332836 -1.4188519525 H 2.3482688655 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