27 Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:forces:R:3 dihedrals="209.44 80.54 59.96" energy=-17660.461737861464 pbc="F F F" C 0.32656990 -1.01286015 0.72107275 0.17092934 0.13274200 0.79555789 C -0.19461567 0.25830309 0.83413890 -0.89494012 -0.44869520 -1.90941638 C 0.79249430 -1.60244652 1.90438013 0.31093463 0.07569877 1.62612650 H 0.43514812 -1.59784402 -0.17897327 -0.35544490 0.18552167 -0.41974517 C -0.06984110 0.97877174 2.04804512 -0.05235652 2.21829311 -1.28638375 O -0.82551374 0.94764149 -0.23208227 -0.14820121 -0.95795449 0.54860658 N -0.29006580 2.37382353 1.86234713 0.22761994 -2.07274812 -0.79749618 N 0.38837699 0.47664821 3.17063941 0.06225767 -2.21169434 -0.29126114 H -0.98416331 2.63164516 1.17783211 0.06710167 -0.34712817 -0.20693719 H -0.35613357 2.91935548 2.65951281 -0.04380163 0.97330086 2.12021547 C 0.72925588 -0.88036074 3.09652633 -0.65010940 1.94108900 -1.04492723 H 0.89111308 -1.33212550 4.04892841 0.52957358 -0.34157459 0.59931109 H 1.21249480 -2.61699312 1.95761271 -0.34153821 0.35326440 -0.29167077 C -1.55059042 0.13992010 -1.19894310 1.63542375 -1.30446160 -0.11956351 C -2.93143480 -0.31868852 -0.84882155 -1.56355034 1.02303755 1.35806105 H -0.88027102 -0.72270141 -1.50495635 -0.87120194 0.87320885 0.12832492 H -1.71075243 0.76854244 -2.05655313 0.59027928 0.62890953 -0.49729049 C -3.36709795 -1.63868610 -0.72393961 -0.17116127 0.59221994 0.38531024 C -3.88193920 0.73797993 -0.59066374 2.66604387 -0.91544647 -0.39223867 C -4.66143774 -1.92714685 -0.27081530 -0.36290600 0.62976630 -0.37223380 H -2.71536973 -2.46157596 -0.92494411 0.66932121 -0.44952998 -0.08858644 C -5.57704224 -0.87827710 -0.11327951 0.24566567 -1.35352235 0.21531994 H -4.95294558 -2.96156288 -0.08227495 -0.00623666 0.16409878 -0.10518709 C -5.17381471 0.43421272 -0.29908870 -1.01999441 0.12195074 0.20544602 H -6.59525001 -1.10219470 0.20624618 0.07307462 0.08238363 -0.11658411 H -5.92759350 1.19353463 -0.20195647 -0.16482285 0.55407132 0.20728491 H -3.44855719 1.74786696 -0.56747187 -0.60195978 -0.14680115 -0.25004269 27 Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:forces:R:3 dihedrals="164.88 79.08 49.86" energy=-17660.123896459965 pbc="F F F" C -1.11105167 -0.02386704 2.10038651 1.54864445 2.05170639 -0.19579895 C -0.48548724 0.41965407 0.93357198 0.64882447 0.62131565 0.72326535 C -0.79605807 0.61314763 3.30752041 1.17495985 0.89300735 0.30893009 H -1.83730771 -0.75538203 2.14002163 -1.58307750 -1.71487747 -0.35685214 C 0.43664292 1.49628876 1.05048710 -0.31295210 0.29628246 -0.61000390 O -0.59938335 0.00031335 -0.34125529 -0.78364356 -1.70625233 -1.49147657 N 1.13833881 1.99655810 -0.04363276 1.25906567 1.75070109 0.45404782 N 0.64686291 2.07938187 2.20550735 2.31945109 1.35452657 -0.74703277 H 0.84948538 1.81092763 -0.99545149 -0.12811126 -0.05635626 0.38184160 H 1.73987770 2.88650276 0.11465336 -1.81783091 -2.41416355 -0.20051792 C 0.17821309 1.63332902 3.33106632 -1.74415189 -1.01580553 1.28384133 H 0.54689938 2.12945974 4.27103534 -0.63767461 -0.50239202 -0.88377283 H -1.29846585 0.38226853 4.22297036 -0.29747519 -0.55555147 0.46565168 C -1.22560207 -1.27661861 -0.58344386 -0.60667831 -0.17016525 0.84076125 C -2.76965415 -1.26489142 -0.52561270 1.99237545 -2.79099816 1.62230368 H -0.89065443 -2.01259860 0.19965834 -0.04322270 0.68233080 -0.59907095 H -0.93091418 -1.70735870 -1.55845130 0.36435765 0.78171079 0.21142363 C -3.30159780 -2.35182102 0.22147191 -0.66559919 0.91509481 -0.31145550 C -3.61141334 -0.40811213 -1.16277242 1.23456155 1.29374312 -0.95929468 C -4.65027218 -2.47850895 0.37729315 -2.02385236 -0.50333599 -0.00817911 H -2.84031648 -3.11546413 0.78844644 1.91467227 -0.41181203 0.26357072 C -5.51532170 -1.58849156 -0.23202823 -0.72306665 0.62910489 0.88512376 H -5.16821858 -3.25594980 0.97443658 0.95722379 0.19377866 -0.17386152 C -4.95959719 -0.54810073 -0.98214345 -3.41270423 1.13729196 -0.44723838 H -6.58258581 -1.67403446 0.12955474 1.01711385 0.48978896 -1.19992036 H -5.68595141 0.22044410 -1.39250812 1.07479029 -0.90609419 0.27015248 H -3.13343295 0.38301322 -1.78194426 -0.72599992 -0.34257924 0.47356217 27 Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:forces:R:3 dihedrals="174.32 81.1 33.03" energy=-17660.606700039356 pbc="F F F" C -0.76324447 0.00215196 2.19419391 -0.00799849 -0.24368307 -2.90395510 C -0.55161351 0.57403436 0.92297007 0.59800393 -0.10570489 1.40726999 C -0.50587714 0.77380608 3.28344366 0.97806882 1.68047608 1.06805544 H -1.08298331 -1.02474343 2.30144319 -0.19380464 -0.16377566 -0.01189559 C 0.02086636 1.86568388 0.89106407 -0.02166951 0.12582221 0.41147968 O -0.59483720 -0.03039196 -0.30487013 -0.47119925 0.07549338 1.35241773 N 0.26150925 2.42805319 -0.30696161 -0.26903956 -0.02151634 -1.56324517 N 0.34203487 2.61234729 1.93515500 -0.85535449 -0.51687974 1.97764188 H 0.35724777 1.75951883 -1.03726158 0.07840880 -0.28707520 -0.78937183 H 0.90701892 3.18356513 -0.34133350 0.42617605 0.55181704 0.24142629 C 0.02280444 2.07818278 3.13805928 -0.62533705 -1.63778957 -1.22457960 H 0.12580681 2.66444660 4.01413074 0.55341759 0.80196463 0.74142888 H -0.57055886 0.29220153 4.24179300 -0.27708750 0.24509148 0.62181864 C -1.04038305 -1.37423581 -0.33400589 -0.85001536 0.23557667 -0.61572924 C -2.56564887 -1.55180016 -0.30118423 0.79105402 0.59839432 0.28507363 H -0.53668317 -2.07818097 0.35981701 -0.02316036 0.61716535 -0.05605844 H -0.70197401 -1.54207689 -1.32393010 0.25252703 -1.37990793 -1.22092995 C -3.08129266 -2.66098580 0.36625403 -0.93909199 0.20890875 -0.86313415 C -3.44800219 -0.62484197 -0.90323917 0.22599583 -0.68755371 0.69770370 C -4.46116748 -2.87272290 0.37040220 -0.66991622 -0.11569140 -0.14926838 H -2.46927811 -3.46360957 0.75282740 0.44233875 0.19553248 0.44056448 C -5.37167312 -2.06747661 -0.33053407 1.21946748 0.68839421 0.90075372 H -4.84391535 -3.66858332 0.98652239 -0.15397808 -0.59005490 -0.03753923 C -4.81496484 -0.90202552 -0.87033763 -0.49885278 1.12175667 -1.36801336 H -6.44815600 -2.24964654 -0.30697209 0.27769627 0.02659458 -0.06128180 H -5.41038082 -0.11168987 -1.37899447 -0.10873846 -0.84265861 0.44390003 H -3.11631151 0.32002480 -1.36279472 0.12208919 -0.58069682 0.27546773 27 Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:forces:R:3 dihedrals="173.49 163.74 329.06" energy=-17660.45904584786 pbc="F F F" C -1.97600094 2.13971888 1.93760938 0.72739485 0.80971629 1.20145073 C -1.92593505 1.50055972 0.74037092 -0.00419660 1.32622027 -1.07974320 C -2.00603415 3.55551336 2.02071822 -0.11340846 -1.05788678 0.40402000 H -1.86634388 1.65796259 2.88614330 0.15920160 -0.73497272 0.36075865 C -2.15380416 2.31210431 -0.42331822 -0.81457219 0.33455090 1.13826684 O -1.65129912 0.21348089 0.47090332 -0.08585529 -0.86338480 -0.58372570 N -2.34687624 1.68497857 -1.60995515 0.23877662 -0.58796031 -0.02279021 N -2.33759606 3.61869134 -0.30577373 0.39728433 -0.47041390 -1.49040071 H -2.37112075 0.67167964 -1.62959920 0.15511714 0.43816314 -0.14634208 H -2.43829569 2.22163208 -2.44777531 -0.11751476 0.16797981 -0.23997893 C -2.16621265 4.22540144 0.87281949 -0.51937571 1.11454166 -1.46678589 H -2.25208128 5.31156637 0.80194653 0.14863198 -0.04563141 0.31002660 H -1.88823473 4.09508644 2.93603094 -0.06279818 -0.00888812 0.71848406 C -1.28942853 -0.56319107 1.55771777 -1.39649431 -0.06561647 2.45049722 C -1.35251615 -2.03312010 1.34330155 -0.56483906 1.44458489 -1.55232850 H -2.03200154 -0.40424777 2.37582572 0.10200116 0.19004609 -0.29850339 H -0.36880156 -0.24482111 2.02694803 0.84974425 0.22132638 -0.24385665 C -0.49568359 -2.83936092 2.01593034 1.10697795 -2.10393752 0.90765870 C -2.29385439 -2.52791360 0.46824059 -0.26496800 -2.35800271 -1.86407183 C -0.47425533 -4.22959387 1.80136795 -0.21694729 1.63506378 -0.38531547 H 0.15872565 -2.41432366 2.75491437 0.49918610 0.27107366 0.21842452 C -1.39372696 -4.70710345 0.88175774 -0.20415179 -0.50492899 0.31180443 H 0.26974736 -4.85401361 2.28186980 -0.14427131 -0.15304995 0.11031455 C -2.32414175 -3.93509486 0.20907536 1.60736860 2.64652352 2.53372052 H -1.49123872 -5.74940877 0.75531990 0.18061254 -1.42754692 -0.24855537 H -3.10500572 -4.43875314 -0.24946010 -1.43701890 -0.58483866 -1.57792592 H -2.88237769 -1.90294296 -0.19823063 -0.22588526 0.36726888 0.53489702 27 Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:forces:R:3 dihedrals="178.01 66.38 61.6" energy=-17660.228358618544 pbc="F F F" C -0.63948045 -1.04134738 0.84538056 0.63135393 -0.27964613 1.29622627 C -0.33632581 0.28357061 0.86903020 -0.42741022 3.01770181 -0.15793542 C -0.18393014 -1.81463746 1.95468658 1.56764148 1.16348041 0.02138921 H -1.25378843 -1.40369839 0.04698792 -0.27111069 -0.54308641 -0.02689195 C 0.51080456 0.88330944 1.89175892 -1.47502879 -1.60283240 -0.66070874 O -0.96344241 1.27658742 0.03281158 1.94075019 -0.61834234 3.89506444 N 0.78393424 2.19227830 1.90960551 -0.89118555 0.60075960 -1.77975236 N 0.95632513 0.16823365 2.90755984 0.23439458 -1.38623953 -0.01572213 H 0.28984479 2.82465901 1.29152167 0.31768997 -0.12883590 0.25087012 H 1.37953211 2.49025473 2.62515220 0.77447523 0.77865925 1.10937150 C 0.65376551 -1.15051082 2.90565114 -2.06830689 -1.10413951 -0.58010923 H 0.86044704 -1.73005854 3.81326938 0.55106967 0.34754738 -0.20377847 H -0.37725635 -2.89030807 2.00829794 0.03681057 0.36959009 0.14983364 C -1.74010785 0.83643070 -0.97741701 -0.88585638 0.95742578 -3.31229764 C -3.04427234 0.09615729 -0.78707580 -0.78254524 -0.15219225 0.39457717 H -1.09560103 0.20905999 -1.56505455 0.26251796 -0.55890368 -1.16821053 H -1.93157262 1.80973621 -1.54632377 0.00309950 -1.36695033 0.29167309 C -3.25337807 -1.22136623 -1.27698090 -0.83079928 1.48337966 0.84815800 C -4.10731495 0.73285154 -0.12101864 -0.45338992 -1.87286800 0.69994859 C -4.42069355 -1.90759789 -0.91921383 0.93532291 -0.81894887 -0.57449057 H -2.55753346 -1.68396066 -1.94804882 0.65653425 -0.29713611 -0.11673229 C -5.41245271 -1.33207713 -0.16609655 -1.47631858 0.34706224 1.14092582 H -4.49043793 -2.96131509 -1.19625346 -0.14994150 0.16143538 -0.14863996 C -5.26378316 0.01858827 0.22200320 -1.01545781 -0.11969313 -0.57548587 H -6.31636040 -1.95159258 0.15753898 1.27905233 1.05079833 -0.53691674 H -6.12782910 0.55503190 0.69206433 0.97295353 -0.56888576 -0.13151111 H -4.04812418 1.68152099 0.35336783 0.56368476 1.14086042 -0.10885483 27 Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:forces:R:3 dihedrals="211.41 272.83 359.42" energy=-17660.29032147782 pbc="F F F" C -2.27229133 0.71236983 -2.03114356 0.12667401 3.01989801 -2.49349951 C -1.53605017 1.51768696 -1.20503108 0.40842728 -0.35292447 1.36523239 C -2.53926804 1.26760212 -3.37133542 1.29177980 -0.55458757 2.17389926 H -2.77232139 -0.14381823 -1.68735862 -0.63032921 -1.15272768 0.36577534 C -0.84005617 2.67692146 -1.71090968 -1.40895098 -0.58857023 -1.29734927 O -1.42762304 1.29154135 0.20186585 0.77627765 1.60868388 -2.36217595 N -0.03723500 3.36837199 -0.86457199 0.28306731 0.54496901 2.59226968 N -0.97624721 3.12213591 -2.98130842 -1.36732091 -1.55563208 0.56306770 H -0.23102714 3.31164501 0.17400612 0.18358199 -0.41195147 -1.96552346 H 0.04751555 4.32706463 -1.13214018 0.32493924 0.55809996 -0.39953236 C -1.89088231 2.41887989 -3.77262385 0.95840034 -0.03057659 2.14688419 H -2.11506381 2.85569368 -4.71663935 0.04738492 0.37874975 -0.82036250 H -3.24525997 0.74741881 -3.97659024 -0.38783832 -0.23568682 -0.67954389 C -1.45732138 -0.02011380 0.63003593 0.97853182 -1.18944395 0.64805853 C -2.86080554 -0.50197832 0.85604630 -0.48383498 1.58517789 -1.11267474 H -0.85982725 -0.02221771 1.57589851 -0.39843010 -0.21840162 -0.52352638 H -0.94999327 -0.70788716 -0.10011917 -0.19061028 0.53710570 0.48231669 C -3.11840593 -1.82215242 1.07212837 -1.51839711 -1.71797823 1.61829412 C -3.90825515 0.42911229 0.61825128 -0.16137000 0.18068380 0.42705817 C -4.49463169 -2.25147460 1.21079758 0.91303707 -1.14845254 -0.44072446 H -2.27161191 -2.49768061 1.33008265 -0.70247888 0.25707993 -0.52441594 C -5.48699946 -1.30535272 1.02854648 0.15581517 0.08765231 -0.77656154 H -4.78503270 -3.35854144 1.33941293 0.68887251 1.87014199 -0.04387103 C -5.21926019 0.02893269 0.71266706 1.16316032 -1.32173359 0.85509847 H -6.51983107 -1.52101250 0.89885509 -0.91694270 -0.96637848 0.56578777 H -6.06147853 0.66520199 0.66230335 -0.64037203 1.04276164 -0.46615849 H -3.74088344 1.47733952 0.37542327 0.50692608 -0.22595853 0.10217721 27 Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:forces:R:3 dihedrals="173.95 269.94 300.14" energy=-17660.465341426512 pbc="F F F" C -1.20999971 0.23056552 -1.98545178 0.05200402 -0.18158514 0.36135596 C -1.28542775 1.37858194 -1.22960842 -0.74261753 1.65544487 -0.78233587 C -1.05358566 0.29146315 -3.36077104 1.19009386 2.81019123 -0.99828697 H -1.20535647 -0.75602516 -1.56409478 -0.28777064 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