20 methionine C -0.8359539 1.8938861 -1.6743000 C -1.7288539 0.9780861 -0.8404000 C -2.5229539 1.8395861 0.1531000 H -1.8402539 2.5720861 0.6307000 H -3.2861539 2.4447861 -0.3801000 C -3.1847539 0.9895861 1.2221000 H -3.8543539 0.2393861 0.7605000 H -2.4236539 0.4165861 1.7870000 S -4.0833539 1.9574861 2.4733000 C -5.5874539 2.4422861 1.6089000 H -5.3958539 3.0951861 0.7495000 H -6.1657539 1.5843861 1.2477000 H -6.2145539 2.9964861 2.3177000 N -2.6368539 0.1560861 -1.6732000 O 0.3239461 2.2636861 -1.0893000 O -1.0302539 2.3234861 -2.7978000 H -1.0810539 0.2606861 -0.2748000 H -2.1040539 -0.3884139 -2.3172000 H -3.2735539 0.7395861 -2.1745000 H 0.8128461 2.8422861 -1.6669000 10 acetone C 0.0000000000 0.0000000000 0.1669971600 C -1.3113247210 0.0000000000 -0.6078554965 C 1.3113247210 0.0000000000 -0.6078554965 O 0.0000000000 0.0000000000 1.3762182741 H -1.1855177459 0.0000000000 -1.6909513098 H -1.8961817031 0.8766196022 -0.3159275301 H -1.8961817031 -0.8766196022 -0.3159275301 H 1.1855177459 0.0000000000 -1.6909513098 H 1.8961817031 -0.8766196022 -0.3159275301 H 1.8961817031 0.8766196022 -0.3159275301 28 ionic liquid ion-pair dimer N -1.380740 1.612791 0.234364 C -0.414233 1.130769 1.017298 N 0.767261 1.395449 0.450671 C -0.802525 2.195915 -0.875876 C 0.542967 2.061790 -0.740301 C -2.816809 1.395277 0.444004 C 2.074571 0.942494 0.970563 H -1.391523 2.630120 -1.664079 H 1.349624 2.364749 -1.383636 H -2.974361 1.095475 1.477402 H -3.138860 0.588034 -0.217197 H -3.351687 2.322029 0.236385 C 2.228318 -0.581641 0.925536 H 2.169500 1.312139 1.993393 H 2.831072 1.443143 0.365383 C 2.116411 -1.201943 -0.473751 H 1.476853 -1.035655 1.577643 H 3.210945 -0.804135 1.358561 H 1.115624 -1.025238 -0.879606 H 2.186404 -2.286806 -0.356207 C 3.185399 -0.729376 -1.463756 H -0.578545 0.508376 1.885446 H 3.084790 0.333239 -1.711302 H 3.110044 -1.281633 -2.403437 H 4.194993 -0.881120 -1.066243 S -1.786311 -1.749381 -1.082950 C -1.436198 -1.689565 0.532033 N -1.174107 -1.570485 1.674651 3 TiO2 Ti 0.0000000 0.000000 0.6131572 O -1.3586178 0.000000 -0.3066726 O 1.3586178 0.000000 -0.3066726 72 (uracil)(water)21 N 8.16711700 10.49516000 -0.75299800 C 8.50021700 10.24449200 -2.07942200 N 7.94701500 11.05815900 -3.01293800 C 7.17123600 12.17766100 -2.75844800 C 6.94747400 12.50884000 -1.36900800 C 7.47724200 11.67064500 -0.43001200 H 8.32127600 9.71400500 -0.14706200 O 9.07282800 9.18008900 -2.35576300 H 8.18012600 10.87685200 -3.96097600 O 6.72964200 12.82131000 -3.73909700 H 6.41797000 13.46926700 -1.14004600 H 7.31905800 11.89951100 0.64821200 O 8.24179300 9.64076400 1.89405000 H 8.31871800 8.65743900 1.83425700 H 7.30924600 9.80747100 2.09426600 O 3.77047200 10.20680900 -1.88726500 H 3.65110600 11.08684500 -2.28342100 H 4.47024700 9.76832800 -2.45102700 O 7.67762300 8.30015300 -5.09106400 H 7.47163800 8.94819100 -5.79285300 H 7.79142300 7.49722400 -5.64128400 O 10.54060100 7.79925000 -4.04524500 H 11.36130500 8.05252400 -3.61184300 H 9.83769300 8.22226000 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10.53759400 13.39356900 -5.77925500 H 10.56423000 12.60537700 -5.23844400 H 11.40097500 13.77028000 -5.55949600 O 8.93910100 16.77066200 -2.21636500 H 9.62818600 17.34474600 -1.93861000 H 9.37537200 15.95103400 -2.32796300 O 3.86510400 12.49526500 -3.42965500 H 4.70795300 12.83834000 -3.86113800 H 3.53838500 12.00758700 -4.18669400 O 6.36452800 12.31860500 -6.43786100 H 6.76584900 12.88669800 -5.76857700 H 5.89835500 12.98566200 -6.94942000 O 3.41357600 14.22507700 -1.16411300 H 3.16539900 15.12790500 -1.52284100 H 3.99816700 13.94728500 -1.82244400 O 10.30448400 14.60334700 -0.27843600 H 10.68246700 13.80570400 0.15293900 H 11.08539600 15.09912100 -0.42789800 O 9.51443400 14.25914900 -2.86789200 H 9.37032500 14.20339800 -1.89373600 H 10.14309500 13.49365500 -2.99453500 213 (uracil)(water)68 N 0.63454500 6.08666500 3.78384900 C 0.26226700 6.50460400 2.56867900 N 0.07261400 5.58165700 1.58902600 C 0.34672900 4.22491800 1.65981300 C 0.97564600 3.87428500 2.92614600 C 1.11422100 4.78664000 3.91387200 H 0.59320100 6.77529900 4.56485600 O 0.26107700 7.67311100 2.26172600 H -0.14823700 5.96046700 0.67258300 O 0.15000200 3.48185200 0.72633600 H 1.31793500 2.82597100 3.10545200 H 1.53996300 4.54016600 4.85197100 O 2.24540300 11.33675200 -0.70542900 H 2.69944000 11.76672900 -1.44563000 H 1.78012000 12.12188800 -0.30011200 O 2.34639200 5.09184300 9.96458500 H 2.77202700 4.38563000 9.39226600 H 1.90103100 5.61184200 9.31136900 O 0.73967300 1.20863700 7.33582100 H 1.67595000 1.33756700 7.35048500 H 0.49182300 1.92041100 7.88844500 O -2.84767800 1.04902200 1.32670500 H -3.15385600 0.18482200 0.89353600 H -3.28238500 1.05527300 2.17068600 O -4.08466800 4.82731400 7.17213400 H -4.17384200 4.43809700 8.06226800 H -4.97125600 4.79609500 6.82604900 O 6.42362300 1.78637800 0.58726800 H 5.86898500 1.37574100 1.30213400 H 7.33260400 1.72328500 1.00378700 O 1.77973300 -0.10835400 3.55061900 H 0.84232900 0.15596900 3.51512200 H 2.01055000 -0.23467100 2.61529400 O -0.48180300 0.73167400 2.62834600 H -1.12462800 1.04586400 2.01947700 H -0.67701700 1.16414200 3.44818300 O 6.91861900 5.20989500 1.43420500 H 7.34303500 5.48024500 2.22115500 H 5.96892100 5.23329500 1.71935100 O -1.56133100 1.87685800 -1.92550800 H -1.82272600 2.23910700 -1.05299900 H -0.58692700 1.76368600 -1.81522400 O 0.80533400 5.94974400 7.55165400 H 0.38962400 6.62498300 6.98727400 H 0.10271400 5.47721400 7.96473500 O -3.96504800 8.09770100 -1.99251300 H -3.64751700 7.23556500 -1.72487500 H -4.73680400 7.81013100 -2.47670000 O 5.20145300 9.19968300 3.28475200 H 5.04029700 9.93458500 2.63973800 H 5.61823400 9.74743900 3.92883900 O -2.10084200 6.08604300 -5.34662800 H -1.32759900 5.93415600 -5.92684600 H -1.80759800 6.45229600 -4.50116200 O 3.15195800 12.16708300 4.60537000 H 3.30022600 13.09964200 4.89905800 H 2.21714300 12.03087100 4.43314300 O 4.34916700 6.94080100 2.27365700 H 4.70787900 7.76962400 2.66833900 H 4.00191700 7.28121300 1.45562900 O 5.60235100 5.39619300 6.67847700 H 6.50301700 5.54815700 6.38945600 H 5.27429600 4.80802900 5.99659400 O -2.09774500 4.30021700 5.44422600 H -2.87059900 4.33226600 5.95553500 H -2.36853200 4.85890900 4.67881400 O 1.94501300 -1.39377400 6.09997800 H 1.31295600 -0.73387600 6.46477300 H 2.19982000 -1.09136800 5.23564200 O -5.29622100 3.26929600 -0.49710800 H -5.90535700 2.52658900 -0.24157000 H -5.85282900 3.87222100 -1.01809300 O -0.72555600 2.00050500 5.22588200 H 0.03414900 2.08333500 5.81227200 H -1.04489600 2.92534100 5.15164100 O -1.44841100 12.15788900 1.96680300 H -2.06504100 11.98994700 1.23483100 H -1.55519800 11.41659400 2.61364100 O -3.52875700 1.50677600 4.25036200 H -2.76831500 1.70334800 4.85404700 H -4.15977900 0.89146700 4.74802700 O 3.54685500 3.59326400 -4.36695300 H 4.11199100 4.07460300 -3.77417600 H 3.71746800 4.06737600 -5.25767200 O -1.91905100 -0.19129500 6.47605600 H -1.96764700 -0.74886000 5.67865300 H -1.40349200 0.58914700 6.16173800 O -2.97612900 3.72784900 0.87396500 H -3.91869500 3.67743300 0.64418600 H -2.76864300 2.78674600 0.93782200 O 3.63285100 3.00009800 8.64281100 H 4.57750000 3.16382900 8.78198300 H 3.64537800 2.03069700 8.57104800 O 0.82549900 9.14560200 9.03552900 H 0.28479000 8.34942700 9.14589800 H 0.29382500 9.80922500 9.44560600 O -1.07206600 7.55927600 -0.93596600 H -0.83410300 8.47954200 -1.13747600 H -0.67890900 7.06938000 -1.68682700 O 3.09288000 1.10977100 0.36467100 H 3.42314300 1.96084500 0.15340000 H 3.50842800 0.87630700 1.20455000 O -6.97631400 5.34273700 2.26351300 H -6.19904700 4.92407500 2.62295600 H -7.20595400 6.02550500 2.94041100 O -2.00168800 1.89490000 -4.68149600 H -1.11723000 2.12036500 -4.97743600 H -1.98381400 1.97336700 -3.69690400 O 1.34110800 8.93574700 -2.88391700 H 1.76048300 8.29663800 -3.38441300 H 1.79699400 8.80555200 -2.01599300 O 7.74669400 4.54126000 4.15436800 H 8.22287700 4.85144100 4.98043400 H 6.93494600 4.22007400 4.49337000 O 3.88137000 -0.77743900 -1.56119900 H 3.19822900 -1.43122200 -1.54685500 H 3.54859800 -0.10807400 -0.88832600 O -0.83445500 3.50181100 7.93866200 H -1.35605500 3.65882200 7.10776600 H -1.51836400 3.48163300 8.65079000 O -5.40805200 3.49118400 3.50156300 H -4.67410800 2.96356600 3.83273300 H -6.17015700 2.88416600 3.44659100 O 3.23915000 1.41097100 5.36969400 H 3.16794300 0.84563200 4.53898800 H 3.16789600 0.79458700 6.12423100 O -0.30988100 7.72365100 5.94070300 H -0.18346200 8.69440100 6.01515800 H -1.15225600 7.58265700 6.37691300 O -3.46706100 8.62591500 0.65483100 H -2.56251200 8.75020000 0.55287500 H -3.75815700 8.49835000 -0.24975500 O 3.12042600 6.26623300 -0.57522400 H 2.59637700 5.78191500 -1.22098000 H 2.68426300 7.15719600 -0.48113000 O -2.73627000 7.41977800 7.45137200 H -3.25352100 6.68305100 7.01093800 H -3.24964200 8.26735600 7.33622300 O -5.04222200 5.16841600 -2.72706100 H -4.96528900 4.31212700 -3.23216800 H -4.24197500 5.20615700 -2.22835100 O 3.84052500 4.21169400 2.24059700 H 3.99786400 5.11709600 2.29248900 H 3.75770500 4.00966800 1.33442100 O 1.84595600 8.55630700 -0.26717700 H 0.92860200 8.38651700 0.05542200 H 1.97117400 9.49201400 0.05013600 O -2.44980800 -1.39478300 4.08013900 H -3.36578300 -1.70183700 4.11044700 H -2.28880900 -1.29150900 3.15458500 O -1.25330000 10.74435500 5.87600000 H -1.94144300 10.17371800 6.24022000 H -1.16677300 10.41339600 4.96011700 O 4.54270500 11.37134200 1.84861300 H 3.78630100 11.13144100 1.26632100 H 4.25132200 12.24995300 2.16728100 O -2.88626300 5.65977800 -0.99182000 H -2.23998300 6.31713000 -0.79041700 H -2.59820600 4.87929300 -0.45697300 O -5.49169800 9.40785000 2.25444800 H -6.08852500 8.97735600 1.68896600 H -4.69574100 8.94202800 1.94723400 O 1.28455100 1.17789200 -1.57724100 H 1.88071200 1.14173800 -0.87731800 H 1.80538700 1.16159700 -2.38865200 O 5.03423000 0.59789200 2.74316200 H 5.46204800 1.16059600 3.39481400 H 5.57137700 -0.27371000 2.76094800 O 4.46225800 10.16874800 5.88951900 H 4.15176000 9.46444300 5.34946400 H 4.06499900 10.96672200 5.50294500 O -1.25479600 9.90714500 3.35621200 H -1.97520600 9.21710600 3.35959600 H -0.49967000 9.32138900 3.16919400 O -4.01678700 0.46584800 -1.49350500 H -4.23748800 0.95202800 -0.73456400 H -3.19397700 0.82777800 -1.69164600 O 3.45353400 7.21890400 6.76277000 H 2.60133200 6.76200900 6.92976000 H 4.11119000 6.53023100 6.81624100 O 4.14338400 3.34741800 -0.43228300 H 5.01353400 2.95845200 -0.19004900 H 4.31015700 4.04984000 -1.05991900 O 1.46852400 4.17948400 -1.56599400 H 1.10030900 3.87913800 -0.69166900 H 1.71950900 3.27307100 -1.93439700 O -1.07117200 7.34126500 9.81826600 H -1.41407900 7.20518900 10.70965000 H -1.91059900 7.17817700 9.23309000 O -3.15723500 5.39621600 3.07027600 H -3.96307400 4.82403100 3.14089900 H -2.83677100 5.22775400 2.22539700 O 3.40755000 9.38911900 8.46238700 H 3.49148900 9.17608900 7.54131800 H 2.44385200 9.25773400 8.61962800 O -3.07300800 7.89225000 3.94375200 H -3.29547400 6.94846800 3.93877900 H -3.95053100 8.31593600 4.12465600 O 4.74310700 3.42436400 4.76451500 H 4.11466400 2.75385300 5.12311300 H 4.41255600 3.65413700 3.88028900 O -0.14523300 6.13784700 -2.96562900 H 0.26871400 5.33897700 -2.59000900 H 0.40345000 6.28063800 -3.76989000 O 1.04410100 -1.21531800 0.97007600 H 1.06640900 -0.96456700 0.06381400 H 0.43239400 -0.61959700 1.43811800 O -0.74393400 10.41401700 -0.55803100 H -1.15378200 11.06579600 0.03078700 H -0.01469400 10.90667900 -0.96948900 O 5.02531900 5.16622600 -2.70625200 H 4.72792000 5.91306000 -2.14391700 H 5.94023200 5.39001400 -2.91019000 26 Ti08a, Ti8O16H2 Ti -3.1922470 -0.1680770 0.0000160 Ti -0.8707350 1.2844760 -1.7844120 Ti -0.8707190 1.2844620 1.7844560 Ti 0.7760730 2.7109170 0.0000850 Ti 0.8707620 -1.2845800 1.7843600 Ti 3.1922430 0.1680760 -0.0000370 Ti 0.8707020 -1.2843730 -1.7845000 Ti -0.7760750 -2.7109110 -0.0000610 O 0.2593780 -1.1422370 0.0000300 O -2.5586650 0.8764900 -1.5132650 O -4.8041490 -0.2965480 0.0000420 O -0.2593760 1.1422430 0.0001000 O -0.0337560 2.9861540 -1.6249840 O -2.5586150 0.8765020 1.5133640 O -0.0338350 2.9860860 1.6252290 O 2.3650740 1.9363650 0.0000540 O 0.0000180 -0.0000840 2.7616290 O 2.5586530 -0.8765880 1.5132600 O 4.8041440 0.2965560 -0.0000370 O 2.5586390 -0.8763900 -1.5133710 O -0.0000410 0.0000840 -2.7618180 O -2.3650840 -1.9363510 -0.0000160 O 0.0338690 -2.9862030 1.6250390 O 0.0337230 -2.9860710 -1.6251520 H -5.0866663 -0.8216342 -0.7650518 H 5.0866426 0.8216869 -0.7651070 50 Ti16d, Ti16O32H2 Ti 3.0267950 0.8168230 1.3594930 Ti -0.3075190 4.2979960 2.0061280 Ti -1.1902360 0.6833240 4.9582640 Ti 1.5571680 1.6340820 3.6869690 Ti 0.0302390 -0.1615040 0.5901370 Ti -2.3811270 -1.1525230 -1.9338580 Ti 2.7616740 -2.2770300 0.2460660 Ti -1.9103160 1.9245030 1.8718420 Ti 2.1043590 -2.1535450 -3.1748760 Ti 0.4074970 -3.5564360 1.2023040 Ti 0.9338250 2.6113750 -0.4145910 Ti -0.7507610 -4.0892700 -2.0661520 Ti -1.8631260 -1.7087150 3.0596830 Ti 0.3721990 0.6775800 -2.6567590 Ti -0.3708620 3.2966180 4.7001120 Ti -3.1769750 -0.5806530 0.7136340 O -1.5689400 -1.0000010 -0.2470870 O 1.3346670 0.3961660 1.8543170 O -0.6769760 -3.0173260 2.6636790 O 3.6819920 -0.8337270 0.9504890 O 3.0492250 -2.3634490 -1.4353390 O -3.9252050 -0.8058610 -0.9110850 O 0.6325140 -3.1882080 -2.8490370 O 0.6655790 2.5102630 -2.1843200 O -2.0278990 -1.0042470 4.7208730 O 3.2821460 1.5091050 3.0212880 O -2.2310730 -2.8032940 -2.3529150 O -1.0113200 2.0703120 6.0793290 O 3.0143120 -2.7040460 -4.3960380 O 1.5002180 -0.2701350 -3.5430840 O 2.2330430 -3.8194650 1.1514230 O 0.6631980 4.2275720 0.3822080 O -1.0599970 -5.5215180 -2.7574790 O -1.3567750 0.0777600 -2.8507980 O 2.6323110 2.1088360 0.1378500 O -0.4249370 -4.3039300 -0.0960800 O 1.4492460 2.9204680 4.9298680 O -3.3968080 -1.8120070 2.0537420 O -1.8963870 1.9155940 3.7692790 O -0.6105520 1.6915810 0.4389150 O -3.4027590 1.1764220 1.1967510 O -1.9877570 3.7168330 1.6424090 O -0.3757890 5.0239700 3.6122930 O 0.5260370 0.3451660 4.4915010 O -1.3475990 -0.2070790 2.0889430 O 0.8950820 -1.8865320 0.4902330 O 0.2322190 2.6846930 2.7345320 O 0.9038590 0.2693420 -0.9307900 H 2.5353871 -2.5921614 -5.2321078 H -1.2141244 -5.3957363 -3.7068597