26 Lattice="32.66666928 0.0 0.0 0.0 32.66666928 0.0 0.0 0.0 32.66666928" Properties=species:S:1:pos:R:3 dft_energy_ryd=-404.45301436 molecule_idx=0 crystal_idx=0 pbc="F F F" O 13.54695740 17.36463987 -14.37088829 H 14.49274547 16.92518997 -16.88604644 S 14.94839432 17.66198214 -14.66254452 H 14.88761962 14.75332104 -14.05368803 H 15.43662146 14.58290482 -16.38396492 O 15.44515516 19.03513840 -14.63572810 C 15.37077699 16.84065655 -16.23367722 H 15.58737827 16.60097768 -12.61851887 H 15.65701592 15.69097453 -18.99820877 C 15.90257725 15.42143901 -15.85269284 H 16.01016260 18.14611253 -18.65141293 C 15.85257690 15.20230121 -14.32335875 C 15.98330851 16.56623840 -13.64000982 C 16.67770334 16.09473969 -19.02098920 C 16.80842609 17.45868926 -18.33765498 H 16.65083495 14.51489105 -14.00957520 C 16.75841458 17.23955909 -16.80831728 H 17.00397953 16.97003171 -13.66279933 H 17.07361320 16.06003746 -20.04249570 C 17.29021093 15.82034251 -16.42730854 O 17.21581328 13.62577475 -18.02526077 H 17.22437473 18.07808138 -16.27702961 H 17.77338803 17.90768582 -18.60731028 S 17.71267911 14.99913515 -17.99840530 H 18.16825777 15.73579825 -15.77497212 O 19.11397845 15.29632161 -18.29010605 26 Lattice="26.25223608 0.0 0.0 0.0 26.25223608 0.0 0.0 0.0 26.25223608" Properties=species:S:1:pos:R:3 dft_energy_ryd=-210.57738661 molecule_idx=1 crystal_idx=1 pbc="F F F" O 10.64999204 12.57804024 -15.57482280 H 10.63630439 14.33618758 -13.68861962 H 11.22262696 13.51854316 -11.41070005 C 11.47341849 12.62618133 -14.64623585 C 11.56184285 13.75401835 -13.64028449 C 11.99599497 13.38821009 -12.17769154 H 12.15135126 11.21628488 -11.66009092 N 12.43894621 11.66424526 -14.45910644 H 12.48692831 10.92626545 -15.15652982 H 12.62341498 15.68791875 -14.11710805 C 12.76046010 12.05148440 -12.02543776 C 12.84283919 14.67102158 -13.77114124 H 13.08916613 15.31698625 -11.57792100 C 13.14855525 14.45360259 -12.25024783 C 13.42893950 11.75099298 -13.39158689 H 13.71354143 12.81705210 -10.17296670 H 13.75989200 13.62859286 -15.49452597 H 13.95086633 10.78629218 -13.34816402 C 13.98185470 12.45687342 -11.17639567 C 14.02694155 14.02025567 -14.50226973 C 14.43185761 13.59138423 -12.12091372 C 14.49015874 12.92412640 -13.53069159 H 14.71947039 11.64591332 -11.08008228 H 14.83096743 14.75911061 -14.63665246 H 15.33895098 14.14213411 -11.84176721 H 15.48018837 12.52375225 -13.78351651 21 Lattice="30.502558800000003 0.0 0.0 0.0 30.502558800000003 0.0 0.0 0.0 30.502558800000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.68446874 molecule_idx=2 crystal_idx=2 pbc="F F F" H 13.76815195 13.58372760 -13.06441793 H 14.28396789 18.13045983 -13.21917428 H 14.46758087 12.44064277 -15.24747820 N 14.50240624 16.07695300 -13.35195405 C 14.61089484 17.31466611 -13.86857324 C 14.78762804 13.67321810 -13.47026913 C 14.89386267 15.03556114 -14.12154746 H 14.98294223 11.53525221 -13.80988727 C 15.11949706 12.47446961 -14.36192285 C 15.11041198 17.58996838 -15.14260400 H 15.20102767 18.60869317 -15.51693077 H 15.23898784 14.97929271 -18.00753121 C 15.38315611 15.21721848 -15.42356254 H 15.44918399 13.68149923 -12.58861314 C 15.50684007 16.51571517 -15.94918603 H 15.70977959 14.35204522 -16.00009112 N 15.87329086 15.74826279 -18.20477148 C 16.06353658 16.75889709 -17.31374050 H 16.16227743 12.50845665 -14.71005569 H 16.21856290 15.87232332 -19.15203431 S 16.90146812 18.13813242 -17.71110974 36 Lattice="30.98323116 0.0 0.0 0.0 30.98323116 0.0 0.0 0.0 30.98323116" Properties=species:S:1:pos:R:3 dft_energy_ryd=-205.99999188 molecule_idx=3 crystal_idx=3 pbc="F F F" H 12.38331276 16.35378707 -15.30090662 H 12.75209203 15.18845719 -17.28945633 H 12.75694764 16.62581293 -13.58581238 H 13.02480549 14.25662465 -13.69439647 H 13.18200783 13.14470043 -15.66476859 C 13.17397758 16.26804769 -14.54055129 C 13.68766851 14.82229691 -14.36344780 C 13.70326078 14.74465335 -16.99098259 C 13.87769682 13.99861620 -15.68936706 H 14.31107939 18.15569926 -14.74058116 C 14.43685931 17.07435056 -14.89162571 H 14.67878321 16.90929280 -15.94707772 C 14.82857874 14.79941275 -17.71618073 H 14.91691964 15.29060624 -18.68669233 H 15.10314821 14.75467345 -12.67159253 C 15.10516377 14.99360082 -13.74347726 C 15.36292521 13.51318273 -15.74523923 H 15.41579593 12.41724821 -15.76837328 H 15.50166851 17.02625055 -13.02220894 C 15.53101490 16.47825752 -13.97587285 C 15.99782476 14.12768140 -17.03796905 H 16.06271656 16.79776847 -17.33710122 C 16.10487634 14.09258301 -14.51654180 H 16.40395122 13.33679792 -17.68744855 H 16.48988906 13.29075445 -13.87390422 H 16.80180792 18.32182904 -15.64676398 C 16.99724255 16.44297549 -14.49664326 C 17.07085918 16.57058373 -16.96593617 C 17.18161083 15.06554422 -16.59192974 C 17.24588360 15.00401458 -15.03192271 C 17.35832737 17.37362809 -15.67445777 H 17.66029492 16.64787788 -13.64357979 H 17.76653814 16.84051553 -17.77265168 H 18.11478527 14.66254743 -17.00840686 H 18.23089357 14.63704790 -14.71282107 H 18.42908855 17.62257569 -15.62360724 17 Lattice="25.534535039999998 0.0 0.0 0.0 25.534535039999998 0.0 0.0 0.0 25.534535039999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-264.21951205 molecule_idx=4 crystal_idx=4 pbc="F F F" O 9.05549500 11.78940860 -12.53875669 O 10.03628347 14.06717822 -12.82960678 S 10.08630978 12.62769199 -13.15338634 O 10.41952701 12.32201250 -14.55979871 H 11.53660302 12.30841800 -11.21077129 C 11.66836513 12.10495273 -12.28267006 H 11.79323837 11.02944395 -12.47218465 H 12.58384939 14.01164706 -12.73226513 C 12.74508296 12.94101574 -12.91491491 H 12.80542705 12.75810949 -13.99606269 H 14.08798413 12.74571540 -11.31984384 N 14.13172742 12.59983144 -12.33825064 H 14.28054705 11.59072689 -12.48016892 H 15.06749732 14.45032609 -12.74204125 H 15.25865531 13.20655017 -14.01854038 C 15.25756815 13.39032048 -12.93927742 H 16.21048514 13.08129696 -12.49610604 14 Lattice="20.36922552 0.0 0.0 0.0 20.36922552 0.0 0.0 0.0 20.36922552" Properties=species:S:1:pos:R:3 dft_energy_ryd=-195.65109897 molecule_idx=5 crystal_idx=5 pbc="F F F" O 8.90506414 8.72636602 -8.73430055 H 9.75116366 11.62889566 -9.20095838 H 9.30305759 11.54222010 -12.37259860 C 9.61540465 8.75841735 -9.88671877 O 9.52701220 11.42878247 -11.43409036 O 9.50005892 7.92903389 -10.77677668 H 9.22493348 9.54739320 -8.24871073 N 10.34666532 10.87485477 -8.84596331 C 10.63832044 9.92507524 -9.94072602 C 10.67483488 10.55438512 -11.33635127 H 10.63283581 9.74702302 -12.08302297 H 11.19686032 11.28767490 -8.46229265 H 11.61741100 9.45843546 -9.75184786 H 11.60704683 11.13211192 -11.46631095 14 Lattice="20.36922552 0.0 0.0 0.0 20.36922552 0.0 0.0 0.0 20.36922552" Properties=species:S:1:pos:R:3 dft_energy_ryd=-195.65109897 molecule_idx=6 crystal_idx=5 pbc="F F F" O 8.90506414 11.63658671 -8.73430055 H 9.75116366 8.73405707 -9.20095838 H 9.30305759 8.82073263 -12.37259860 C 9.61540465 11.60453538 -9.88671877 O 9.52701220 8.93417026 -11.43409036 O 9.50005892 12.43391885 -10.77677668 H 9.22493348 10.81555953 -8.24871073 N 10.34666532 9.48809796 -8.84596331 C 10.63832044 10.43787749 -9.94072602 C 10.67483488 9.80856761 -11.33635127 H 10.63283581 10.61592971 -12.08302297 H 11.19686032 9.07527783 -8.46229265 H 11.61741100 10.90451727 -9.75184786 H 11.60704682 9.23084081 -11.46631095 14 Lattice="24.34648104 0.0 0.0 0.0 24.34648104 0.0 0.0 0.0 24.34648104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-215.93124003 molecule_idx=7 crystal_idx=6 pbc="F F F" H 9.16051282 10.60437623 -11.71592425 O 9.87093223 10.38678428 -11.07506333 N 10.72008641 11.46864999 -11.08996822 N 10.75433838 12.32636431 -10.03186599 C 11.71527648 11.73943560 -11.99782737 N 11.73419604 13.17707370 -10.22258551 N 11.99335700 11.12856806 -13.15868012 C 12.35563893 12.85996105 -11.42123298 C 13.02949147 11.69867312 -13.79921185 H 13.30705652 11.24494281 -14.75362442 C 13.43144119 13.42916114 -12.11855680 C 13.75873975 12.81994806 -13.32697941 H 13.97233633 14.29445840 -11.73464181 H 14.57747756 13.20248444 -13.93471910 19 Lattice="24.650559360000003 0.0 0.0 0.0 24.650559360000003 0.0 0.0 0.0 24.650559360000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-201.91002096 molecule_idx=8 crystal_idx=7 pbc="F F F" H 11.25297053 14.56959593 -10.09002845 H 11.22055639 14.80605044 -12.57729409 H 11.37888909 12.45307120 -14.88830579 C 11.61175157 13.91379516 -12.09125438 C 11.63691093 13.77319504 -10.72484087 H 11.66031183 14.19249664 -14.57205484 C 12.03634942 13.18020127 -14.39127042 N 12.07107507 12.94564691 -12.94429007 O 12.27430284 12.30274539 -8.90161059 H 12.18322556 10.34034169 -14.04814059 C 12.17226139 12.58054908 -10.13684914 C 12.58486753 11.74150426 -12.45423769 C 12.64014621 11.57570466 -11.09044324 C 13.02392937 10.68479652 -13.42450389 H 13.04332873 13.09235605 -14.82206943 O 13.12887224 10.45015582 -10.50191461 H 13.01223554 10.68687953 -9.53114369 H 13.41471886 9.82581611 -12.86815165 H 13.81349817 11.04529950 -14.10179799 25 Lattice="29.09277 0.0 0.0 0.0 29.09277 0.0 0.0 0.0 29.09277" Properties=species:S:1:pos:R:3 dft_energy_ryd=-199.16014752 molecule_idx=9 crystal_idx=8 pbc="F F F" H 10.37937980 13.92222440 -15.98634532 H 11.04813293 15.37424967 -14.10163756 H 11.15160702 14.87181682 -17.27177848 C 11.33023291 14.09692279 -16.50939989 H 11.60482717 13.17499635 -17.04130872 C 12.09336142 15.16973094 -14.33946069 C 12.41204909 14.51763762 -15.54311776 H 12.83873583 16.05532632 -12.50245871 C 13.08627457 15.55930312 -13.44101063 C 13.76615751 14.28394064 -15.81878344 H 14.04353508 13.76973825 -16.74390204 C 14.43419731 15.31535405 -13.73903449 C 14.78682501 14.67545347 -14.94379924 O 15.36902382 15.68886300 -12.79055039 H 15.93554588 12.98858089 -12.91073406 C 16.25258163 14.42278246 -15.24725417 H 16.38297453 13.45237825 -15.74752632 H 16.64210541 15.19581264 -15.93142340 C 16.76747447 15.61722371 -13.26867089 H 16.94405850 16.50832790 -13.89181821 C 16.96753881 13.20284896 -13.24489708 N 17.08232292 14.44341514 -14.02650249 H 17.31721249 12.36409127 -13.86187481 H 17.36185230 15.66096822 -12.34858086 H 17.61388582 13.27990540 -12.36002246 36 Lattice="47.86952688 0.0 0.0 0.0 47.86952688 0.0 0.0 0.0 47.86952688" Properties=species:S:1:pos:R:3 dft_energy_ryd=-267.15151335 molecule_idx=10 crystal_idx=9 pbc="F F F" H 20.63175603 22.38432964 30.11603702 H 20.85553510 21.47484567 27.82351836 C 21.24210692 22.90385249 29.37746920 C 21.36496788 22.39716756 28.10861410 H 21.80734696 24.49589000 30.76185709 H 21.81773947 21.63107540 25.55564276 C 21.91302342 24.11562743 29.74586128 C 22.16435097 23.06374446 27.12292023 C 22.31875040 22.56174936 25.83243083 C 22.68207126 24.79204221 28.83292597 H 22.78114844 21.78501214 23.29201210 C 22.83729103 24.30340632 27.49444151 C 23.11279548 23.22280114 24.86671539 H 23.19774598 25.71403445 29.10811463 C 23.28103793 22.71641401 23.56791892 C 23.61423111 24.96968049 26.54899276 H 23.72903265 21.95156121 21.02103587 C 23.77868700 24.47123203 25.23587806 C 24.07022913 23.37771192 22.61313008 H 24.11984400 25.89736690 26.82790408 C 24.23461731 22.87923531 21.30004232 C 24.56785294 25.13259198 24.28106582 H 24.65123594 22.13491944 18.74077485 C 24.73609745 24.62615777 22.98220570 C 25.01166153 23.54542232 20.35455109 H 25.06778204 26.06396438 24.55691212 C 25.16696411 23.05686789 19.01604277 C 25.53011585 25.28700069 22.01632017 C 25.68473280 24.78498550 20.72589161 C 25.93580862 23.73341019 18.10309614 H 26.03112159 26.21767695 22.29316642 H 26.04152795 23.35307391 17.08711419 C 26.48400807 25.45175974 19.74026621 C 26.60675412 24.94519786 18.47140969 H 26.99340357 26.37408145 20.02541160 H 27.21713427 25.46461906 17.73281835 24 Lattice="31.00762728 0.0 0.0 0.0 31.00762728 0.0 0.0 0.0 31.00762728" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.0128725 molecule_idx=11 crystal_idx=10 pbc="F F F" H 13.10899157 13.72082049 -13.42155913 H 13.46467135 18.11744772 -14.08860094 H 13.82371462 15.87365812 -13.69029123 N 13.90062740 18.16516344 -15.00913701 C 14.12350892 13.49266926 -13.05035222 H 14.14793878 12.48334952 -12.62505271 H 14.39915892 14.23041284 -12.27696040 H 14.39786311 19.05296502 -15.09307020 C 14.52597731 15.84786507 -14.52301213 C 14.69789657 17.02102818 -15.28146955 O 15.07604402 13.48588225 -14.11914384 C 15.21637818 14.67102577 -14.81665938 C 15.60341144 17.01194140 -16.35643370 H 15.51417420 19.03219513 -16.80576117 N 15.74579295 18.12925003 -17.21228434 C 16.13985548 14.66614186 -15.89008211 C 16.32368007 15.83375970 -16.63206688 H 16.64785170 18.16712817 -17.68298707 O 16.80217535 13.47636555 -16.12464282 H 17.03156519 15.84577141 -17.46037081 H 17.11802357 13.66429048 -18.18989163 C 17.67345022 13.45135365 -17.26035704 H 18.08299925 12.43634348 -17.29519328 H 18.49364767 14.18256933 -17.15401840 36 Lattice="39.80213748 0.0 0.0 0.0 39.80213748 0.0 0.0 0.0 39.80213748" Properties=species:S:1:pos:R:3 dft_energy_ryd=-458.59538848 molecule_idx=12 crystal_idx=11 pbc="F F F" N 17.20267854 20.27187458 -24.10228770 O 17.35853882 21.00295365 -18.66352561 N 17.36601755 20.10761591 -22.98068063 N 17.39907805 19.78893875 -21.77619967 H 17.40907751 19.14980837 -17.05153518 N 17.80185571 22.05557963 -21.15203972 C 17.86774941 20.18922014 -19.42897085 C 17.92023791 18.42939927 -17.68946103 H 18.02274015 16.88208121 -16.19357886 C 18.19123502 20.64759420 -20.90370965 C 18.22720960 18.80538995 -19.01319913 N 18.22646866 22.91908864 -20.36614346 C 18.26894784 17.16651053 -17.21688397 N 18.55575937 23.83332724 -19.75588887 C 18.88200434 17.88643779 -19.85686763 C 18.93993027 16.26568374 -18.05537421 H 19.10316806 18.13575655 -20.89243033 H 19.22178239 15.28020452 -17.68311842 C 19.24411741 16.62809564 -19.37177511 C 19.72482510 20.52179699 -21.20377065 H 19.76176559 15.92779749 -20.02731871 O 20.17942141 20.03950100 -22.23125057 O 20.39517677 21.04720442 -20.16076193 H 21.69088024 21.20534707 -17.95835094 H 21.84898508 22.76376151 -18.81731673 C 21.90399688 21.01892244 -20.10921142 H 21.89025817 19.03341121 -19.23402747 H 22.02370080 22.79340199 -21.35053106 H 22.09702111 19.04707894 -21.01351093 C 22.19428033 21.72180605 -18.78638956 C 22.35461709 19.55948392 -20.07931202 H 22.31273800 21.26399516 -22.23636274 C 22.47804393 21.79492488 -21.29275731 H 23.27719917 21.71232007 -18.60318104 H 23.44580951 19.53105016 -19.95251174 H 23.55905035 21.91900241 -21.13613108 17 Lattice="25.730709479999998 0.0 0.0 0.0 25.730709479999998 0.0 0.0 0.0 25.730709479999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-205.91995807 molecule_idx=13 crystal_idx=12 pbc="F F F" O 9.59799048 11.94676308 -12.55612739 C 10.66373333 12.20471992 -13.16148618 N 10.94188208 13.43013164 -13.77716816 C 11.90623221 11.38625089 -13.18117736 H 12.04667874 10.44974510 -12.64988291 O 12.30831169 13.27633670 -14.34248373 C 12.84975504 12.13889220 -13.79891774 H 12.05777863 13.91077186 -12.51014905 N 12.94674441 13.82851704 -11.83517042 H 12.75200547 12.98234812 -11.28315271 H 14.29585421 14.54932369 -13.26763856 C 14.28610288 12.36727953 -13.42973552 H 14.66892618 11.52525476 -12.83825854 H 12.97319616 14.64238334 -11.20980589 C 14.26087696 13.68672593 -12.59542577 H 14.95494916 12.52579507 -14.28846058 H 15.08648537 13.74626426 -11.87246251 31 Lattice="43.0387776 0.0 0.0 0.0 43.0387776 0.0 0.0 0.0 43.0387776" Properties=species:S:1:pos:R:3 dft_energy_ryd=-539.35010655 molecule_idx=14 crystal_idx=13 pbc="F F F" H 18.03886951 20.18952578 -23.44532975 O 18.81692881 18.17657953 -25.26141574 H 18.96426097 25.88764104 -23.31912370 C 19.01456284 19.97026366 -23.02622728 H 19.34296769 24.33703076 -24.15680702 N 19.47746248 20.63553502 -21.96398684 C 19.72144623 25.11305288 -23.47740113 N 19.84556434 18.09791494 -24.56473667 C 19.95825119 19.00749835 -23.45370983 O 19.95699243 24.55266853 -22.15734635 O 20.61651030 23.34712222 -20.00705769 H 20.64795637 25.55153604 -23.87093759 N 20.70753484 20.09163568 -21.71535241 O 20.78556217 17.30206651 -24.75567379 H 20.93291035 20.88038146 -19.78843799 N 20.92764769 23.58983339 -22.28190753 C 21.04371537 19.11163760 -22.59138118 N 21.14713283 23.07331643 -21.11320427 C 21.54709709 20.66882200 -20.67199192 H 21.97682779 18.56220995 -22.55204242 C 22.17027209 21.97806225 -21.17762684 H 22.33042134 19.95104678 -20.41235335 H 22.51453365 21.90573317 -22.21538834 N 23.35645578 22.46879476 -20.38778665 N 23.65467927 21.72895266 -19.36484821 O 23.92629974 23.51284402 -20.78846024 H 24.30216927 21.30352876 -16.93529108 O 24.75668206 22.27723041 -18.74752893 C 25.13461943 21.41173515 -17.64446939 H 25.45161259 20.43017861 -18.02452655 H 25.97554653 21.92911466 -17.17114232 20 Lattice="29.701932120000002 0.0 0.0 0.0 29.701932120000002 0.0 0.0 0.0 29.701932120000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-421.92425774 molecule_idx=15 crystal_idx=14 pbc="F F F" H 12.76968480 14.86319565 -13.23479912 H 12.85918512 16.50399414 -15.22576168 S 13.05639530 11.28866993 -17.73105038 S 13.17061862 13.63277441 -15.86466933 C 13.81825422 15.10082370 -13.00953923 H 13.85187900 15.93705520 -12.30063540 C 13.89509750 16.73801435 -14.94504727 H 13.89388900 17.56473863 -14.22412526 C 13.92945261 12.38595197 -16.88501647 H 14.29319165 14.22206228 -12.55576523 H 14.44790537 17.04035835 -15.84321595 C 14.55548329 15.51235602 -14.29364608 C 14.62182637 14.36219156 -15.26768262 S 15.67997969 12.48821396 -16.85658956 C 15.79078459 13.82521619 -15.73383350 O 15.88433474 15.96137099 -13.85301119 C 17.09743320 15.46085623 -14.27950044 C 17.09622756 14.31783717 -15.31979652 O 18.12213472 15.92481388 -13.82492628 O 18.16019705 13.86345971 -15.74534289 18 Lattice="25.43922612 0.0 0.0 0.0 25.43922612 0.0 0.0 0.0 25.43922612" Properties=species:S:1:pos:R:3 dft_energy_ryd=-278.12693287 molecule_idx=16 crystal_idx=15 pbc="F F F" H 11.06111006 12.04481795 -12.78139161 H 11.59569182 14.69252505 -10.70225951 H 12.11951091 10.34270584 -14.67728879 O 11.74383336 11.36159197 -12.61928769 O 12.01233890 14.20830253 -12.81145036 H 12.26868468 14.50037386 -13.70846082 H 12.21764763 14.10850753 -9.15441830 N 12.23307912 14.11004616 -10.16879301 N 12.71062707 11.01425788 -15.15797203 H 12.79675190 10.99505133 -16.16862686 C 13.11245938 13.39070532 -12.33917702 C 13.00121178 11.98553499 -12.93854424 C 13.13082674 13.31207415 -10.80829317 C 13.23119414 12.06403537 -14.46651390 H 13.78249945 11.35436720 -12.48855886 H 14.07280868 13.82306046 -12.65964457 O 13.94246618 12.57275372 -10.23585608 O 13.85064752 13.00267807 -14.99685248 13 Lattice="22.159826640000002 0.0 0.0 0.0 22.159826640000002 0.0 0.0 0.0 22.159826640000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-231.69661736 molecule_idx=17 crystal_idx=16 pbc="F F F" O 8.93907714 11.26171257 -9.07737164 H 9.69445818 9.11890595 -10.13495745 C 9.83522037 11.13883782 -9.91613651 N 10.21063274 9.92369194 -10.47711292 H 10.34711990 13.13162224 -10.01622739 N 10.58560713 12.21899803 -10.40394133 C 11.20306558 9.76493886 -11.44001877 H 11.37520053 8.75325889 -11.79970783 C 11.60855260 12.17294682 -11.35225390 C 11.89676515 10.84283258 -11.88722805 O 12.23193593 13.18312952 -11.72599150 O 12.87918464 10.77567620 -12.83347642 H 13.18862521 11.70889374 -12.93102137 30 Lattice="44.24900508 0.0 0.0 0.0 44.24900508 0.0 0.0 0.0 44.24900508" Properties=species:S:1:pos:R:3 dft_energy_ryd=-387.47204423 molecule_idx=18 crystal_idx=17 pbc="T T T" O 15.10250347 22.80331759 21.65138670 C 16.30878036 22.77416790 21.56957523 C 17.37888144 22.10625321 20.61263185 O 17.37275292 21.40794032 19.59689998 C 17.53011653 23.37141849 22.38021172 O 17.69487702 24.05638256 23.39266119 C 18.40817778 22.70914625 21.43683754 N 19.78656235 22.63971720 21.36230841 H 19.69280592 21.89889197 19.40948520 H 19.98637734 23.41001529 23.29337903 C 20.38539598 22.17701046 20.20339248 C 20.55251489 23.01622985 22.44862777 C 21.75502194 22.05685968 20.13946631 C 21.92511239 22.88229587 22.40328021 H 22.22902725 21.69753479 19.22767730 H 22.51080612 23.18258535 23.27035733 C 22.55791390 22.37779163 21.25082399 H 23.23349410 20.87291535 23.39225024 C 24.04526993 22.22654152 21.11971801 C 24.29544453 21.11597737 23.38739184 O 24.56393493 22.42005777 20.00883559 H 24.67432544 20.10705059 25.25549472 C 24.85228053 21.82551508 22.30548784 C 25.10953340 20.67457864 24.43307649 C 26.23649976 22.08423459 22.28873721 C 26.48101768 20.95074591 24.41566982 H 26.65428891 22.61323744 21.43257428 C 27.04222808 21.65820233 23.34240375 H 27.11489256 20.60867834 25.23423505 H 28.11174338 21.86728747 23.32770370 16 Lattice="26.53546392 0.0 0.0 0.0 26.53546392 0.0 0.0 0.0 26.53546392" Properties=species:S:1:pos:R:3 dft_energy_ryd=-346.11087857 molecule_idx=19 crystal_idx=18 pbc="F F F" H 10.38559139 14.15511584 -13.22940741 O 10.76957173 14.78508814 -12.59101905 H 11.90409870 13.32406159 -11.58101847 C 12.03792030 14.25287574 -12.16219259 H 12.44838353 15.01645602 -11.48386947 H 13.06729020 11.67220626 -11.90247128 C 12.98408859 14.00685593 -13.31121908 S 13.11119903 15.26891720 -14.52097506 C 13.78753014 12.92163727 -13.49464965 C 13.94768484 11.75158854 -12.56334531 C 14.35972802 14.53061666 -15.51268941 H 14.83619248 11.91101958 -11.92699117 O 14.10493691 10.54653492 -13.34519440 H 14.69457700 9.94677718 -12.85629281 S 14.81985455 12.94836916 -14.90775193 S 14.99718825 15.21771562 -16.86674862 16 Lattice="25.280783640000003 0.0 0.0 0.0 25.280783640000003 0.0 0.0 0.0 25.280783640000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-191.47024407 molecule_idx=20 crystal_idx=19 pbc="F F F" H 10.34417602 11.39161614 -13.09455464 H 10.35780783 9.58965060 -12.89430755 H 10.53909917 10.68063877 -11.49004876 C 10.78097645 10.54160774 -12.55544506 C 12.28847955 10.49635725 -12.70575279 N 12.32951308 12.97802196 -12.61265299 H 12.38130179 15.61179259 -13.40827246 H 12.54390012 15.55348917 -11.62593756 O 12.91458915 9.44065490 -12.80342010 C 13.00060408 11.81021736 -12.70842329 C 13.03664733 15.32019556 -12.57812328 N 13.32089775 13.89264404 -12.65285514 H 13.98657979 15.86327496 -12.64673439 N 14.36457884 11.94700545 -12.80848412 C 14.52780087 13.26230288 -12.77167386 H 15.46734848 13.80483098 -12.82761423 34 Lattice="37.27616004 0.0 0.0 0.0 37.27616004 0.0 0.0 0.0 37.27616004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-506.82489351 molecule_idx=21 crystal_idx=20 pbc="F F F" H 14.36663221 18.73878376 -20.32255643 O 15.05052368 18.58290352 -19.63643932 C 16.05662571 19.49123624 -19.90404680 O 15.98382772 20.27361612 -20.84772067 H 16.21079055 18.19913470 -17.34021859 H 16.75611077 15.51202416 -15.46294861 O 16.72205667 16.26753121 -16.08720665 C 17.08809916 18.22068051 -17.98936548 C 17.17949020 19.34516806 -18.94142022 H 17.33108740 21.96793846 -19.89677791 C 17.81388827 16.11090330 -16.90993285 C 17.96702549 17.19573246 -17.91695185 C 18.19328086 20.25601822 -18.89089646 H 18.24715737 15.08719108 -19.34870123 C 18.30175164 21.47707332 -19.76442773 O 18.59238683 15.16699215 -16.78902381 H 18.63939458 16.09525549 -20.77147868 H 18.63351158 21.17763753 -20.77154536 O 18.68036701 22.10608523 -16.78888787 C 18.97120348 15.79586455 -19.76436506 H 19.02579057 22.18576424 -19.34875429 C 19.07968899 17.01698795 -18.89087468 C 19.30604331 20.07714031 -17.91691311 C 19.45915310 21.16185853 -16.90990743 H 19.94183271 15.30494695 -19.89676515 C 20.09347278 17.92789875 -18.94151339 C 20.18476557 19.05250444 -17.98937648 O 20.55083622 21.00539074 -16.08710624 H 20.51680743 21.76085203 -15.46293344 H 21.06220908 19.07389226 -17.34013357 O 21.28907027 16.99933841 -20.84775018 C 21.21636643 17.78168611 -19.90406143 O 22.22251908 18.69000182 -19.63652230 H 22.90637174 18.53410582 -20.32261493 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=22 crystal_idx=20 pbc="F F F" H 4.23406809 5.06426620 -4.79686171 O 4.99787158 5.00194592 -5.39724766 H 5.76806034 4.93378789 -4.80589063 18 Lattice="26.168040360000003 0.0 0.0 0.0 26.168040360000003 0.0 0.0 0.0 26.168040360000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-266.74318719 molecule_idx=23 crystal_idx=21 pbc="F F F" S 10.84656001 11.51932422 -11.83672959 S 10.86231318 12.14249849 -14.86889657 H 10.88928944 14.76791826 -12.65591049 C 11.42405276 12.14951908 -13.28442435 H 11.58458194 14.59616373 -11.02215124 C 11.79098093 14.91984019 -12.05135377 H 12.08833751 15.97455298 -12.07641426 C 12.70440231 12.86850196 -13.12850801 N 12.87280933 14.11513695 -12.61572803 H 13.52966711 10.37090924 -13.65104627 N 13.93632211 12.41249825 -13.47555160 H 13.90943593 11.19160339 -15.18888406 C 14.17127239 11.12357199 -14.12440421 C 14.22216127 14.44605171 -12.64188769 H 14.57885789 15.40049926 -12.27749584 C 14.88683374 13.38292106 -13.18228382 H 15.22526487 10.85216450 -13.99633808 H 15.93897890 13.22844642 -13.38411375 11 Lattice="18.402083280000003 0.0 0.0 0.0 18.402083280000003 0.0 0.0 0.0 18.402083280000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-148.20086683 molecule_idx=24 crystal_idx=22 pbc="F F F" H 7.12845615 9.28423179 -10.38255621 H 7.50025271 11.09273751 -8.63678799 C 8.04011867 9.32175075 -9.78727846 C 8.24404517 10.31970441 -8.83097781 H 8.97794051 7.54708292 -10.69937727 C 9.02563669 8.36901322 -9.98881301 N 9.38181743 10.36908373 -8.10305526 N 10.19318085 8.41956760 -9.25308094 C 10.30603950 9.45112380 -8.31800048 O 11.13601435 7.57029531 -9.41360739 H 11.24747334 9.43638431 -7.76744065 22 Lattice="23.82791796 0.0 0.0 0.0 23.82791796 0.0 0.0 0.0 23.82791796" Properties=species:S:1:pos:R:3 dft_energy_ryd=-221.97873288 molecule_idx=25 crystal_idx=23 pbc="F F F" H 9.75907920 -12.84892626 11.36542541 H 9.61614134 -11.50029306 12.52080972 O 10.28833935 -10.62293927 10.22675516 C 10.31902209 -12.17590620 12.02291148 H 11.09178665 -12.65452047 14.04786294 N 11.10325314 -11.27063761 11.07256212 H 11.21988064 -14.00556878 12.89368552 C 11.25863639 -12.91661196 12.99789031 H 11.14101540 -9.69600679 12.44671719 H 11.47841208 -12.82147763 9.72101909 C 11.90351501 -10.29380655 11.93655565 C 12.10162739 -12.15019533 10.32013522 H 12.62166032 -10.85838991 13.95976736 H 12.62282572 -11.45873362 9.65015729 H 12.43146097 -9.65765038 11.21863303 N 12.72363313 -12.55581163 12.74639802 C 12.84725547 -11.03947309 12.90388527 C 13.04211703 -12.89469098 11.29048856 H 12.95053953 -13.98449179 11.23589915 O 13.54021508 -13.20560340 13.58898315 H 13.90675184 -10.82863893 12.72595595 H 14.09552619 -12.62232025 11.17019618 16 Lattice="24.2116938 0.0 0.0 0.0 24.2116938 0.0 0.0 0.0 24.2116938" Properties=species:S:1:pos:R:3 dft_energy_ryd=-302.58390311 molecule_idx=26 crystal_idx=23 pbc="F F F" H 10.05875902 12.38514782 -11.07877887 O 9.85935976 13.72946799 -12.66519970 O 11.74427102 10.97567533 -13.41978668 H 11.30938887 14.79255434 -14.15393140 C 11.07929850 13.62814420 -12.67762152 C 11.85305181 12.74283265 -11.70588106 O 10.96330128 12.17924817 -10.75662059 O 12.86812474 9.45852109 -11.49220796 O 11.89277277 14.27993923 -13.55339280 H 12.61098209 13.35467790 -11.18621407 C 12.60830266 11.63911040 -12.51157750 C 13.20769013 10.63354869 -11.53300949 H 11.61020386 10.07270320 -13.05736901 H 13.42436249 12.13174543 -13.06840761 O 14.14530838 11.18982561 -10.71579367 H 14.44156394 10.48359918 -10.10094936 15 Lattice="24.06600504 0.0 0.0 0.0 24.06600504 0.0 0.0 0.0 24.06600504" Properties=species:S:1:pos:R:3 dft_energy_ryd=-227.22086794 molecule_idx=27 crystal_idx=24 pbc="F F F" H 10.01202602 11.00556141 -10.77738890 H 10.24960158 12.55396490 -9.09754318 O 11.00586964 13.09387161 -9.39622091 C 10.86894445 11.50390962 -11.23459604 H 10.93914451 10.20416890 -12.97101023 C 11.46256383 12.60645478 -10.59513424 C 11.37600921 11.05346222 -12.44990438 O 12.44449610 10.27641173 -14.85078240 C 12.47719907 11.70725000 -13.01124803 C 12.56479117 13.25938900 -11.17208382 H 13.00302466 14.11450223 -10.66056177 N 13.02636037 11.22348622 -14.29051078 C 13.07617064 12.80477086 -12.38171660 O 14.04122847 11.78842148 -14.73787714 H 13.93190177 13.28370645 -12.85275294 18 Lattice="24.4157004 0.0 0.0 0.0 24.4157004 0.0 0.0 0.0 24.4157004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-224.13387574 molecule_idx=28 crystal_idx=25 pbc="F F F" H 10.24983165 13.20578571 -14.27536375 H 10.94672244 13.11766423 -11.87527276 C 11.28334974 13.44667380 -13.99715091 H 11.38859962 14.53796249 -13.93402146 N 11.44539207 9.57139756 -11.07307154 N 11.47766184 11.33212290 -12.79455951 C 11.64717232 12.80108622 -12.66466322 H 11.95397892 13.08502650 -14.79302550 N 11.97544307 10.71035114 -11.64099746 N 12.05865145 9.44472974 -9.93443872 H 12.01127109 10.98550417 -13.60134928 C 12.86871204 11.25178598 -10.77054452 N 12.94195558 10.47474130 -9.68766367 C 13.08337888 13.18815670 -12.23687353 H 13.11161002 14.25816517 -11.98720234 N 13.51994828 12.41551655 -11.06686325 H 13.76565333 13.01759570 -13.09000869 H 13.99295254 12.87801886 -10.29921465 16 Lattice="25.17737796 0.0 0.0 0.0 25.17737796 0.0 0.0 0.0 25.17737796" Properties=species:S:1:pos:R:3 dft_energy_ryd=-184.9478456 molecule_idx=29 crystal_idx=26 pbc="F F F" H 10.38913974 11.99092157 -10.87541666 H 11.09354798 10.47125132 -13.26918052 N 11.19447485 12.50606046 -11.20995771 O 11.25344423 14.12307559 -9.47943274 C 11.68716092 13.62286669 -10.51849008 C 11.88198994 11.22284632 -13.29952347 C 11.96679026 12.22219081 -12.33461039 N 12.78895562 14.03642225 -11.28227941 H 12.81478670 10.44731722 -15.08324674 C 12.85084238 11.21953641 -14.31597256 C 12.98877007 13.20155370 -12.37979974 H 13.36411770 14.82196312 -11.00318741 C 13.86125589 12.19080438 -14.36153272 C 13.94356662 13.20265018 -13.39157177 H 14.59512143 12.16458285 -15.16568142 H 14.72811693 13.95803846 -13.43219795 20 Lattice="31.61604852 0.0 0.0 0.0 31.61604852 0.0 0.0 0.0 31.61604852" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.13786053 molecule_idx=30 crystal_idx=27 pbc="F F F" N 12.44151387 19.09554264 -14.30289566 N 12.46229872 19.43525156 -15.65811926 N 13.18086688 18.13554795 -13.78661942 N 13.23625067 18.83758631 -16.53970084 C 13.97480252 17.48809615 -14.67260580 C 14.01076310 17.84639473 -16.03867887 N 14.83541542 16.46017891 -14.45362141 N 14.89464553 17.04951806 -16.69063208 N 15.33243048 16.26492821 -15.68932180 H 15.90875207 14.22883180 -14.07939944 C 16.31446585 15.25371214 -15.93541374 C 16.51379989 14.24552426 -14.98325169 H 16.87350331 16.10139609 -17.84060781 C 17.05857689 15.30629207 -17.12213775 C 17.48796581 13.27744651 -15.22859028 H 17.64607280 12.48239942 -14.50048350 C 18.03339542 14.33383417 -17.34445572 C 18.25279408 13.32195065 -16.40126534 H 18.62743807 14.37244821 -18.25724690 H 19.01963884 12.56851033 -16.58034288 19 Lattice="25.72023132 0.0 0.0 0.0 25.72023132 0.0 0.0 0.0 25.72023132" Properties=species:S:1:pos:R:3 dft_energy_ryd=-262.25803029 molecule_idx=31 crystal_idx=28 pbc="F F F" H 9.93963817 13.28228174 -13.33532773 O 10.62500146 12.99082501 -13.96432054 O 11.51859599 13.77940737 -10.67927236 H 11.38490364 11.94535918 -12.32438678 C 11.73672953 12.50408661 -13.20679415 N 12.17696523 14.38591436 -11.54352292 H 12.32576511 10.58363940 -14.07210013 O 12.48383165 15.58777934 -11.49224669 H 12.57750639 11.98844975 -15.12077745 C 12.65408466 11.62992680 -14.08555901 C 12.69429188 13.59752127 -12.71356007 H 12.94145128 14.32498221 -13.49597936 H 13.69484983 12.20779709 -11.40576679 C 13.94573835 12.77619857 -12.32043415 C 14.09308624 11.83311018 -13.52963474 H 14.58810261 10.89731918 -13.24343324 H 14.73282347 12.33583843 -14.26802470 O 15.13440616 13.53992315 -12.13878765 H 15.03125242 14.08866444 -11.33909560 19 Lattice="28.286110439999998 0.0 0.0 0.0 28.286110439999998 0.0 0.0 0.0 28.286110439999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-309.71919783 molecule_idx=32 crystal_idx=29 pbc="F F F" H 11.46877583 14.43417852 -12.39317775 H 12.12299057 12.02075916 -12.71965920 C 12.35682393 14.15813673 -12.95990099 C 12.71580934 12.83382140 -13.13496708 O 12.76911258 16.46376096 -13.28653186 C 13.14519282 15.19554856 -13.50773133 H 13.48867577 17.03543334 -13.74060279 O 13.56716447 10.25078091 -13.50377233 C 13.87817069 12.52737190 -13.86408450 N 14.28677876 11.12300371 -14.02202366 C 14.31141124 14.87304023 -14.27514904 C 14.66316895 13.52622424 -14.43018499 O 14.80086731 17.19265466 -14.60229838 C 15.09477025 15.99012344 -14.85888373 O 15.33128543 10.88509260 -14.65984301 H 15.55277646 13.21249285 -14.97460245 N 16.14292996 15.71005211 -15.67874411 H 16.36100898 14.77084746 -15.98628592 H 16.63737834 16.49176890 -16.09664854 24 Lattice="35.18343864 0.0 0.0 0.0 35.18343864 0.0 0.0 0.0 35.18343864" Properties=species:S:1:pos:R:3 dft_energy_ryd=-286.6386975 molecule_idx=33 crystal_idx=30 pbc="F F F" H 15.21196121 14.08792120 -19.76182594 H 15.22701054 13.22440236 -17.44316806 C 15.69648872 14.66907169 -18.97672790 C 15.70599177 14.17932774 -17.66229668 H 16.30839544 16.28835932 -20.31072116 C 16.30603571 15.89490991 -19.29405598 C 16.32760704 14.90079214 -16.62810474 H 16.34635655 14.53297355 -15.60216615 C 16.91626158 16.60390117 -18.26530816 C 16.92798325 16.11213830 -16.94867541 H 17.01405116 20.98784591 -16.48605244 C 17.63003750 17.92871767 -18.30416458 C 17.65414614 17.08614751 -16.04891528 H 17.75274555 20.76568276 -18.12452369 O 17.80728734 18.64890626 -19.31299136 O 17.84468074 16.94961083 -14.82894912 C 17.94560456 20.95310706 -17.06124637 C 18.05048824 18.16970108 -16.93997217 H 18.53239206 21.86631207 -16.90347205 S 18.90361173 19.54336007 -16.41821872 H 19.92760608 19.63010485 -18.58266521 C 20.31862241 19.67944812 -17.55906743 H 20.82895347 20.62921118 -17.35554437 H 20.98007697 18.83244291 -17.34556272 10 Lattice="17.460054359999997 0.0 0.0 0.0 17.460054359999997 0.0 0.0 0.0 17.460054359999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-243.30023753 molecule_idx=34 crystal_idx=31 pbc="F F F" O 7.65806018 8.62618593 -6.98861893 H 7.72167368 10.60809240 -8.90821557 H 7.91486531 6.76929826 -9.02101607 S 8.39161084 8.76061729 -10.44521578 C 8.61560632 10.00564044 -9.10619169 C 8.74274222 7.46999013 -9.17890176 S 8.83649549 8.70796768 -7.83746336 H 9.51974341 10.61749113 -9.21000969 H 9.70426942 6.95978960 -9.31269829 O 10.17662514 8.75661915 -7.27336085 29 Lattice="27.414570960000002 0.0 0.0 0.0 27.414570960000002 0.0 0.0 0.0 27.414570960000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.10878874 molecule_idx=35 crystal_idx=32 pbc="F F F" H 11.15400507 13.68070407 -13.09360299 O 11.25561753 11.25210009 -14.21280336 H 11.28397589 10.70439562 -13.40585507 H 11.82095613 16.45597410 -14.57834516 H 12.03809179 12.57019800 -12.03479594 C 12.11835848 13.17007048 -12.95799907 O 12.15752073 16.21214313 -13.70022455 C 12.33679959 12.19864300 -14.12869056 H 12.30974981 12.73189458 -15.09270107 H 13.10388420 14.72504733 -11.83118096 H 13.22142639 14.84429920 -14.87799193 C 13.23552137 14.20430644 -12.79525041 C 13.26086349 15.29451896 -13.87199207 H 13.73673790 10.98266451 -13.03789715 C 13.71194042 11.53552924 -14.00294939 O 13.87377391 10.61842417 -15.10283946 H 14.73619856 17.31580001 -15.12053325 H 14.51886552 16.78613415 -12.96900350 C 14.66995830 13.62558189 -12.86118401 C 14.64089561 15.96232462 -13.69285900 C 14.80129174 12.61256909 -14.01216741 H 14.81382478 10.36240797 -15.12914486 H 14.74028300 13.13826586 -14.97905915 H 14.92441251 13.12321914 -11.91583000 O 15.19617928 16.48025868 -14.92324131 C 15.56885678 14.86535081 -13.11758315 H 15.79660482 12.13739936 -13.96891174 H 16.04644008 15.21227097 -12.19254295 H 16.37012676 14.64066505 -13.83598120 16 Lattice="26.70533712 0.0 0.0 0.0 26.70533712 0.0 0.0 0.0 26.70533712" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.47718147 molecule_idx=36 crystal_idx=33 pbc="F F F" H 10.67310848 12.00540994 -13.11852404 H 11.39310587 10.37769562 -13.02183410 H 11.59143242 11.36750484 -14.49604772 C 11.54346872 11.39753855 -13.40018193 H 12.76515144 12.13511797 -11.74017130 C 12.83459109 11.98841630 -12.83001144 O 12.77302546 13.68674331 -14.57576875 C 13.23497510 13.30194046 -13.48914597 H 13.67816624 11.29553428 -12.99315613 H 13.80048176 15.24892644 -14.89804592 N 14.20007969 14.01185700 -12.78452987 H 14.51304782 13.63967597 -11.88966398 N 14.54836147 15.69729708 -14.35707714 C 14.90948270 15.16909624 -13.16880932 H 15.04597750 16.52000649 -14.67680715 S 16.10093552 15.76263069 -12.16561643 34 Lattice="45.060639120000005 0.0 0.0 0.0 45.060639120000005 0.0 0.0 0.0 45.060639120000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-354.17273192 molecule_idx=37 crystal_idx=34 pbc="F F F" H 19.26661143 25.88153197 23.68910930 H 19.48846532 27.10963262 21.54292038 H 19.85622912 24.00626117 25.14120301 C 19.94240448 25.52018053 22.91197444 C 20.06186761 26.19877780 21.71789244 C 20.53393355 23.61902643 24.37745390 H 20.60839531 21.73873080 26.62060253 C 20.68459724 24.32836307 23.16448113 C 20.92658853 25.70503072 20.70652694 H 21.00029038 26.23003640 19.75346815 C 21.23069076 21.56920339 25.74131123 C 21.24145787 22.44160502 24.59587938 C 21.59493222 23.84568946 22.14778363 H 21.68106711 19.53613550 27.49349906 C 21.67016403 24.56129842 20.91745656 H 22.00881577 18.41148451 26.15037777 C 22.07190721 20.50061193 25.62380482 C 22.15116889 21.97683835 23.58460517 C 22.28943862 19.37993872 26.59320691 H 22.32230985 24.18485529 20.13082196 C 22.36107730 22.65741578 22.38524272 H 22.66090923 20.13870737 21.00456803 S 22.94827092 20.50438883 24.09976905 H 23.34549192 19.30728443 26.89487514 C 23.35505362 22.14946158 21.42450798 C 23.42556320 20.89751243 20.84447548 C 24.57379926 20.71987885 20.02171609 H 24.79700402 19.80482109 19.47411254 S 24.73965495 23.09939478 20.95224474 C 25.39323536 21.82784936 19.97420388 H 26.55934332 22.65451312 18.34350999 C 26.67857642 21.99987096 19.22066750 H 27.02991242 21.02042436 18.86966567 H 27.46563458 22.43810674 19.85092446 30 Lattice="34.370005320000004 0.0 0.0 0.0 34.370005320000004 0.0 0.0 0.0 34.370005320000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-330.0571166 molecule_idx=38 crystal_idx=35 pbc="F F F" H 12.97880608 15.89910661 -18.48702538 H 13.67345580 17.36408695 -17.74958624 C 13.84131405 16.29417840 -17.93228275 H 13.90564745 15.76588524 -16.97135715 H 15.07131505 16.61828943 -19.69974157 C 15.12254640 16.08984336 -18.74150753 H 15.31869695 15.02568891 -18.91115283 O 15.97733229 18.70762243 -18.96943568 N 16.30185011 16.62583907 -18.02427069 C 16.61578690 17.97814216 -18.20568296 O 16.63838496 14.59149234 -16.98486065 C 16.97579062 15.76769873 -17.14760260 H 17.07811979 14.94802134 -14.32038491 H 17.13235454 20.43926241 -17.69963559 N 17.70088784 18.45149160 -17.45818070 H 18.02653783 16.34255975 -13.71018675 C 18.07086232 19.87625033 -17.63348594 N 18.06733135 16.32887595 -16.47479735 C 18.08930443 15.35413816 -14.18549228 H 18.36142449 19.80108552 -19.78364278 C 18.46150798 17.67012811 -16.57693485 H 18.61585552 20.16554630 -16.72909344 H 18.64406260 14.68295778 -13.51475061 C 18.80300129 15.45184211 -15.53435548 H 18.87405230 14.46739935 -16.01088720 C 18.91933865 20.09664240 -18.88592943 H 19.17418922 21.16210834 -18.97239855 O 19.40926873 18.13020993 -15.93448174 H 19.80224458 15.88628566 -15.42573165 H 19.85404086 19.52263232 -18.83043600 17 Lattice="22.5023778 0.0 0.0 0.0 22.5023778 0.0 0.0 0.0 22.5023778" Properties=species:S:1:pos:R:3 dft_energy_ryd=-125.16378952 molecule_idx=39 crystal_idx=36 pbc="F F F" H 9.23900088 11.11031599 -12.60579069 H 10.01293042 9.90629309 -10.52370816 C 10.32577665 10.89049411 -12.54371309 H 10.34839774 13.51822690 -11.43858179 H 10.85369377 12.60176231 -13.63086931 H 10.55450080 10.08367343 -13.25871304 C 10.67701407 10.54886826 -11.10312463 H 11.02685561 12.12552179 -9.47178761 N 11.18125669 12.06486551 -12.82779746 C 11.24010472 12.87400373 -11.59065391 C 11.26607847 11.82224061 -10.49244542 H 11.97834544 10.03195739 -8.74102184 C 12.14688092 10.61586228 -10.69679087 H 12.13297850 13.51889142 -11.60855658 N 12.64278557 9.93414375 -9.51324420 H 12.87929210 10.66804225 -11.50583765 H 12.73976218 8.93049161 -9.69301820 15 Lattice="22.227617159999998 0.0 0.0 0.0 22.227617159999998 0.0 0.0 0.0 22.227617159999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-307.90534126 molecule_idx=40 crystal_idx=37 pbc="F F F" H 9.90754756 8.34236336 -12.58865852 S 10.08868648 11.09495548 -12.91069301 H 10.42111525 8.14340613 -10.87604763 S 10.38360585 14.04546505 -12.57967910 C 10.62502760 12.50554255 -12.03832144 C 10.67143247 8.59691155 -11.84332038 N 10.70488694 10.04935020 -11.68612560 H 10.95924308 13.57271007 -9.42372432 N 11.25391708 12.08658961 -10.87963000 C 11.34436335 10.69622412 -10.66394538 H 11.65366324 8.22407127 -12.16775681 C 11.78919837 13.06447227 -9.93368735 S 12.10091338 9.93740044 -9.39537204 H 12.37530461 13.80903731 -10.48664413 H 12.40685558 12.51726149 -9.21215519 26 Lattice="37.29838644 0.0 0.0 0.0 37.29838644 0.0 0.0 0.0 37.29838644" Properties=species:S:1:pos:R:3 dft_energy_ryd=-257.94662342 molecule_idx=41 crystal_idx=38 pbc="F F F" H 16.26201999 18.39609710 -15.44547335 H 16.37925111 20.93303259 -15.42822480 C 16.83419233 18.95163577 -16.18956101 C 16.90303952 20.35167585 -16.18708100 H 17.16873170 22.98383940 -16.37818864 O 17.22483865 15.88008140 -16.86256213 H 17.42379007 22.91634647 -18.14992666 C 17.53491130 18.29082479 -17.18963801 C 17.65735419 21.02571968 -17.16685539 C 17.70024051 16.83297849 -17.48509887 C 17.76140073 22.52557419 -17.17921426 C 18.26117618 19.04798193 -18.13712799 N 18.33942032 20.37920289 -18.15284656 C 18.57900294 16.78398443 -18.69563252 H 18.81327423 22.82679161 -17.06523546 H 18.84765085 14.68569328 -19.14370437 C 18.91584575 18.09994642 -19.08696668 C 19.08272119 15.71368751 -19.42207628 N 19.69650180 18.41323427 -20.12186913 C 19.90651774 16.01950366 -20.51285925 C 20.19076412 17.36140284 -20.83253699 H 20.33944920 15.22600733 -21.12202127 H 20.52233008 18.30407598 -22.73397323 C 21.07978946 17.71185976 -21.99361485 H 21.47809253 16.81454429 -22.48280628 H 21.91422237 18.34080682 -21.65143386 29 Lattice="33.695645760000005 0.0 0.0 0.0 33.695645760000005 0.0 0.0 0.0 33.695645760000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-309.57336505 molecule_idx=42 crystal_idx=39 pbc="F F F" H 15.01998568 20.23902762 -15.89732453 H 15.03478051 13.40223743 -16.11726990 H 15.25065908 18.00562723 -15.39457727 H 15.25818998 15.59165422 -15.46887912 C 16.08331233 20.32586534 -15.58958854 C 16.09790643 13.29269439 -15.81586391 H 16.10126705 20.46579284 -18.33539913 H 16.13094261 13.32446515 -18.56894872 H 16.21451393 13.70582164 -14.80474961 H 16.19853820 19.84629953 -14.60814030 H 16.33150722 21.39151157 -15.49922166 H 16.34386416 12.22286349 -15.79490046 C 16.04040596 17.52797043 -15.97193311 C 16.04498730 16.10743848 -16.01644552 C 17.07352452 20.48102696 -17.80191245 C 17.09897498 13.27715015 -18.02954456 N 17.00164224 19.72207387 -16.54581764 N 17.01689293 13.95820646 -16.72950451 C 16.96674055 18.32090657 -16.64201372 C 16.97483285 15.36289124 -16.73637623 H 17.33203662 21.52310229 -17.56862671 H 17.35452291 12.22222432 -17.85769248 H 17.84783919 20.06241719 -18.45051244 H 17.87954004 13.73225253 -18.64525349 C 17.96588116 17.59724297 -17.38591903 C 17.96938235 16.13843739 -17.43316661 N 19.01389357 18.14747100 -18.04815383 N 19.01915366 15.63755927 -18.13072133 S 19.87950599 16.91299219 -18.65676700 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=43 crystal_idx=40 pbc="F F F" H 4.41485932 5.13157714 -4.47813331 O 4.94575391 4.62437759 -5.11738477 H 5.63938677 5.24404529 -5.40448194 13 Lattice="23.666988240000002 0.0 0.0 0.0 23.666988240000002 0.0 0.0 0.0 23.666988240000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-292.09657891 molecule_idx=44 crystal_idx=40 pbc="F F F" N 9.82713532 11.87623526 -10.18951185 O 9.99332886 9.55145445 -9.94555177 H 10.34336226 8.86223748 -10.55347833 N 10.42375756 10.72810203 -10.49949146 N 10.51074066 12.80017440 -10.85747791 N 11.45829901 10.79866852 -11.32452078 C 11.48408254 12.13816485 -11.54362000 C 12.44844606 12.75806760 -12.43146023 N 12.56633321 14.05194374 -12.73870130 N 13.40381531 12.07563554 -13.11644862 N 13.60758712 14.12973884 -13.61819152 H 13.61183258 11.08013707 -13.12624951 N 14.12385616 12.95201685 -13.85787334 39 Lattice="41.16450996 0.0 0.0 0.0 41.16450996 0.0 0.0 0.0 41.16450996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-529.39651859 molecule_idx=45 crystal_idx=41 pbc="F F F" H 18.22420025 17.24637003 -23.67753180 O 18.22534593 19.47602376 -24.80977814 H 18.35367860 16.89153066 -21.20590507 O 18.49254061 22.20180843 -23.97594722 C 18.72896932 19.77651500 -23.73679641 N 18.83094074 23.38924031 -23.34176295 C 18.96552110 21.14884115 -23.23488915 C 19.15023951 17.47988670 -23.13146674 O 19.18145115 18.89878315 -22.79089249 C 19.24580184 16.70267188 -21.82721844 H 19.27538773 15.62857882 -22.07101574 H 19.52130615 18.76851536 -20.39479666 C 19.50315178 23.03234350 -22.24590769 C 19.61652277 21.62060510 -22.12846447 O 19.77817639 25.25671760 -21.31675371 H 19.85180275 17.52002764 -19.15248083 H 20.01251664 17.27205989 -23.78134156 C 20.01855770 24.05968274 -21.29335234 H 20.09669222 21.05731677 -21.33821566 C 20.23987801 18.00132498 -20.06836623 O 20.44427257 17.01587270 -21.10121254 H 20.44132330 24.62496328 -18.68821280 O 20.79918721 23.42944168 -20.36277129 C 21.29772667 24.27118856 -19.27934645 O 21.35172284 19.62895347 -18.74882906 O 21.44820276 22.43066854 -17.75748222 C 21.58111724 18.66120245 -19.77959335 H 21.62621576 20.83249119 -16.51399351 H 21.81897808 25.14207875 -19.70124692 H 21.96724505 19.14888314 -20.69561470 C 22.22659632 23.41596677 -18.44661474 C 22.23225266 21.32123126 -17.28991873 H 22.32546163 17.90983073 -19.45262601 C 22.55582074 20.30849809 -18.38072543 H 22.76129357 24.06036798 -17.72048612 H 22.99719307 20.80630423 -19.26762225 H 22.97697409 22.94279007 -19.10575355 H 23.17324526 21.67595389 -16.82845695 H 23.30181836 19.58379806 -17.99593846 28 Lattice="30.39820056 0.0 0.0 0.0 30.39820056 0.0 0.0 0.0 30.39820056" Properties=species:S:1:pos:R:3 dft_energy_ryd=-265.4687345 molecule_idx=46 crystal_idx=42 pbc="F F F" H 12.56156302 16.61115359 -16.10177230 H 12.93124060 13.94492322 -16.94524719 H 13.08990338 17.94309718 -17.15723444 S 13.08291119 15.90347053 -18.36069169 C 13.30703319 16.90847177 -16.85587740 H 13.69125567 13.62103829 -18.52403424 C 13.66635802 14.31851472 -17.67464445 H 14.62686703 15.60963406 -12.61980754 C 14.73181031 16.79590265 -16.27197073 H 14.82493993 17.51633078 -15.44955495 H 14.95358968 13.29022908 -13.33767291 H 15.02003110 16.98455621 -13.66694324 C 15.06936674 15.38069177 -15.83827213 C 15.05777223 14.42180612 -17.01440775 C 15.33781257 15.97377868 -13.38117524 C 15.32621883 15.01489218 -14.55730924 H 15.37555407 13.41102818 -16.72864103 H 15.44199450 17.10535405 -17.05791157 H 15.57064259 12.87925326 -14.94602710 C 15.66377434 13.59968116 -14.12361264 H 15.76871737 14.78595123 -17.77577596 C 16.72922612 16.07706901 -12.72094061 H 16.70432961 16.77454474 -11.87155126 C 17.08854991 13.48711210 -13.53970717 S 17.31267239 14.49211380 -12.03489538 H 17.30567901 12.45248760 -13.23834926 H 17.46434332 16.45066107 -13.45033712 H 17.83401997 13.78442958 -14.29381197 28 Lattice="33.55958844 0.0 0.0 0.0 33.55958844 0.0 0.0 0.0 33.55958844" Properties=species:S:1:pos:R:3 dft_energy_ryd=-456.16093347 molecule_idx=47 crystal_idx=43 pbc="F F F" H 12.94166136 19.03590809 -16.09461477 H 13.11678472 16.51519344 -16.01828767 H 13.52864444 17.64357322 -18.24571179 H 13.58044509 18.48744291 -14.52172179 C 13.79029429 18.54631518 -15.59705620 C 13.98643475 17.16467910 -16.19678576 S 14.22952088 14.06435529 -15.96000375 C 14.34926527 17.18805343 -17.67387370 H 14.51528005 16.17070732 -18.04910052 H 14.68635974 19.16410730 -15.74825532 O 15.12694102 16.56854351 -15.44749942 C 15.23191621 15.23768259 -15.37988043 H 15.25884214 17.78564251 -17.82645401 S 16.67946874 14.65760689 -14.54430581 H 17.59207916 17.62721129 -18.50282641 S 17.73994968 16.33241889 -13.87590680 H 17.80590667 15.89574543 -18.88911705 C 18.33183042 16.84487430 -18.71587701 O 18.53231023 16.29915302 -16.38159249 C 18.70400542 16.94710140 -15.22473487 H 18.87374362 17.11617289 -19.63266780 C 19.32524082 16.70951713 -17.57441082 S 19.65639628 18.24334825 -14.85765173 H 19.78732549 17.67545353 -17.32741085 H 19.91582301 14.67154192 -18.01087329 C 20.38526169 15.64393708 -17.80632665 H 20.99595936 15.92564273 -18.67621886 H 21.04616859 15.55193057 -16.93469356 25 Lattice="37.7436024 0.0 0.0 0.0 37.7436024 0.0 0.0 0.0 37.7436024" Properties=species:S:1:pos:R:3 dft_energy_ryd=-355.50884561 molecule_idx=48 crystal_idx=44 pbc="F F F" H 17.14241449 15.57588964 -22.68479094 C 17.63730030 15.66253285 -21.71494059 H 17.69898920 22.12994927 -19.39828096 N 17.79464128 16.90149028 -21.22757854 H 17.91880634 13.51390475 -21.46611391 H 17.97841430 22.51384378 -17.01707874 C 18.07648543 14.50590808 -21.03598392 C 18.41459761 16.97125712 -20.03158067 N 18.42182596 19.45245760 -19.64669552 C 18.67477089 21.86303885 -18.97790491 C 18.72249418 18.16210147 -19.26935077 N 18.70077020 14.55546937 -19.84740640 C 18.80943329 20.37156508 -18.79865260 C 18.86511687 15.79303237 -19.36232090 C 18.92880348 22.42499197 -17.56064404 C 19.38805528 17.83107606 -18.08255708 H 19.44274216 22.19856984 -19.69359414 N 19.45623973 20.12759670 -17.60265566 H 19.62414550 21.22728681 -15.80804800 H 19.41007622 23.40975247 -17.57100092 S 19.66040974 16.12873338 -17.83779418 C 19.81375160 21.36020888 -16.87914677 C 19.83121893 18.84275980 -17.14546091 O 20.45282291 18.68101032 -16.08368165 H 20.88980312 21.54970218 -17.01086628 22 Lattice="33.58244988 0.0 0.0 0.0 33.58244988 0.0 0.0 0.0 33.58244988" Properties=species:S:1:pos:R:3 dft_energy_ryd=-216.59320043 molecule_idx=49 crystal_idx=45 pbc="F F F" H 14.90545497 17.45069590 -19.20310846 H 15.48198165 16.52569638 -15.01939865 H 15.89437473 16.48147449 -17.23984060 H 15.63480052 16.03040900 -21.07502696 H 16.00796276 18.85289457 -19.00317208 C 15.92287270 17.75862909 -18.91890504 N 16.12183324 17.43924048 -17.49891586 C 16.57465470 16.36683800 -14.94503088 C 16.66772844 16.26264845 -20.80141765 H 16.82516431 15.46309326 -15.53326374 H 16.69960916 16.95619624 -12.81433852 C 16.95394593 17.08306793 -19.78497076 C 16.95623454 16.14890074 -13.50775927 C 17.02717174 18.11125358 -16.71307809 N 17.25355893 17.54830805 -15.48486594 H 17.45473623 15.80639832 -21.40373597 C 17.57667629 15.05154441 -13.06652329 H 17.94165978 18.03005321 -14.91423481 H 17.84354828 14.23888113 -13.74696804 H 17.83569482 14.93007719 -12.01461477 S 17.80419981 19.53153515 -17.16587262 H 17.99174962 17.30777771 -19.52057125 22 Lattice="33.58244988 0.0 0.0 0.0 33.58244988 0.0 0.0 0.0 33.58244988" Properties=species:S:1:pos:R:3 dft_energy_ryd=-216.59320043 molecule_idx=50 crystal_idx=45 pbc="F F F" H 14.90545497 16.12890531 14.37649274 H 15.48198165 17.05390483 18.56020255 H 15.89437473 17.09812672 16.33976060 H 15.63480052 17.54919221 12.50457424 H 16.00796276 14.72670664 14.57642912 C 15.92287270 15.82097212 14.66069616 N 16.12183324 16.14036073 16.08068534 C 16.57465470 17.21276321 18.63457032 H 16.82516431 18.11650795 18.04633746 C 16.66772844 17.31695276 12.77818355 H 16.69960916 16.62340497 20.76526268 C 16.95623454 17.43070047 20.07184193 C 16.95394593 16.49653328 13.79463044 C 17.02717174 15.46834763 16.86652311 N 17.25355893 16.03129316 18.09473526 H 17.45473623 17.77320289 12.17586523 C 17.57667629 18.52805680 20.51307791 H 17.94165978 15.54954800 18.66536639 H 17.84354828 19.34072008 19.83263316 H 17.83569482 18.64952402 21.56498643 S 17.80419981 14.04806606 16.41372858 H 17.99174962 16.27182350 14.05902995 24 Lattice="35.17677072 0.0 0.0 0.0 35.17677072 0.0 0.0 0.0 35.17677072" Properties=species:S:1:pos:R:3 dft_energy_ryd=-143.8136909 molecule_idx=51 crystal_idx=46 pbc="F F F" H 15.28475557 18.67330951 -15.24617893 H 15.91439213 19.79695807 -13.14599570 H 16.06836129 17.53857590 -17.35441224 C 16.31881563 18.67498452 -14.84305712 H 16.45060315 17.72981181 -14.29171893 H 16.49729096 20.67682715 -14.40566515 N 16.59299680 19.78581143 -13.91113706 H 16.84525637 16.45978123 -19.55309573 C 17.10980775 17.55216578 -16.98912658 H 17.17073107 19.66997313 -16.55816278 H 17.26382794 16.59786723 -16.45680615 C 17.29927960 18.71649533 -16.01446142 C 17.87444398 16.45724488 -19.15927040 H 17.90988698 18.57584589 -18.71690463 H 18.00299646 15.50373313 -18.61556007 C 18.06390643 17.62153627 -18.18460194 H 18.32845908 18.71393170 -15.62062539 N 18.58082681 15.38804781 -21.26276503 H 18.67646152 14.49679372 -20.76800635 H 18.72311838 17.44393353 -20.88200704 C 18.85489024 16.49870023 -20.33063588 H 19.10535825 17.63513492 -17.81929674 H 19.25923795 15.37678233 -22.02764356 H 19.88896775 16.50042671 -19.92753718 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=52 crystal_idx=46 pbc="F F F" H 4.35435845 5.43355677 -5.16478682 O 5.17816545 5.19594209 -4.70389565 H 5.46747609 4.37050114 -5.13131754 16 Lattice="23.3792622 0.0 0.0 0.0 23.3792622 0.0 0.0 0.0 23.3792622" Properties=species:S:1:pos:R:3 dft_energy_ryd=-246.26076673 molecule_idx=53 crystal_idx=47 pbc="F F F" O 11.78373078 11.57429683 -8.89063663 H 10.72031140 10.20405173 -13.54367871 O 10.53987306 10.90636780 -10.99220958 H 11.08948851 12.63764735 -13.00793375 O 10.76901237 13.34438151 -10.39110189 S 10.55253139 11.87331461 -9.64182748 C 11.58842681 9.94548174 -12.92137530 H 11.43783280 8.94397628 -12.49764969 H 12.02074520 14.45287609 -11.56669306 C 11.93457938 12.40355130 -12.34248189 C 11.76891495 10.97329642 -11.81922287 C 11.99243318 13.41906718 -11.20120919 H 12.48503801 9.92807684 -13.55812117 H 12.86212074 12.46766433 -12.93189896 H 12.61420922 10.70386300 -11.16613866 H 12.85885571 13.24019049 -10.54592463 12 Lattice="19.9103562 0.0 0.0 0.0 19.9103562 0.0 0.0 0.0 19.9103562" Properties=species:S:1:pos:R:3 dft_energy_ryd=-163.99782727 molecule_idx=54 crystal_idx=48 pbc="F F F" S 8.11653883 10.10334474 -12.31960218 H 8.35213862 8.43748814 -9.95600530 N 8.97103618 9.23889395 -9.88665177 C 9.13696202 10.01923809 -11.01201527 H 9.94787314 9.17884870 -7.98903457 C 10.18371850 9.23293423 -9.05920729 N 10.31659937 10.71641548 -10.83770694 H 10.43701507 11.57092259 -11.37260028 H 10.42527964 11.39607348 -8.81534417 C 10.80769183 10.58551524 -9.45968656 H 10.85338444 8.39757849 -9.32842219 H 11.90376945 10.57475396 -9.41573052 21 Lattice="27.92397888 0.0 0.0 0.0 27.92397888 0.0 0.0 0.0 27.92397888" Properties=species:S:1:pos:R:3 dft_energy_ryd=-312.23551194 molecule_idx=55 crystal_idx=49 pbc="F F F" H 12.34047974 16.64785768 -13.03505968 H 12.74766402 16.98671413 -14.76770709 H 12.94665862 14.99595212 -16.10221639 C 13.11088331 16.59419448 -13.80953219 H 13.24551187 11.45208892 -15.89851212 H 13.34573732 12.82770067 -17.06578517 C 13.36549579 14.55907586 -15.20347826 N 13.49988849 15.18916633 -14.02455250 C 13.81340531 12.33567134 -16.20380313 N 13.83760109 13.30631347 -15.09549417 O 13.93157148 15.83775170 -11.30832655 H 13.97945359 17.15751315 -13.45545651 C 14.08013770 14.30876131 -13.11103534 C 14.31661985 14.70793300 -11.66271143 C 14.30471421 13.11616867 -13.79417092 H 14.83286379 12.01304358 -16.43181204 O 14.89514108 13.81381537 -10.92121764 C 14.96052094 11.81466978 -13.36654181 O 15.07542524 10.91853071 -14.22268099 H 15.13789021 12.77783308 -11.51467864 O 15.35764098 11.76454922 -12.13053204 36 Lattice="42.66521532 0.0 0.0 0.0 42.66521532 0.0 0.0 0.0 42.66521532" Properties=species:S:1:pos:R:3 dft_energy_ryd=-430.75507163 molecule_idx=56 crystal_idx=50 pbc="F F F" H 16.36613905 21.24780732 -22.75553339 H 17.06971967 23.29770629 -24.35462378 H 17.08710059 19.08984373 -20.63737791 C 17.35206501 21.69230269 -22.86278490 C 17.71246358 22.73397792 -23.68189066 C 18.15535601 19.26723103 -20.51645377 C 18.57008882 21.28428893 -22.16695322 H 18.61850051 17.71749261 -19.03173152 C 18.87261799 20.27401419 -21.21035266 C 18.97178167 18.53651796 -19.65889817 C 19.14774792 22.95822880 -23.46924223 H 19.45127196 24.59952595 -24.77419216 N 19.61319776 22.06713725 -22.56379526 C 19.96459981 23.95231374 -24.05910250 C 20.34411931 18.94712797 -19.65422838 S 20.55537737 20.25888345 -20.76527847 H 20.98690209 17.53896535 -18.24116223 C 21.31994197 24.25529290 -23.85721965 C 21.35907340 18.36518064 -18.85433678 H 21.67761705 25.11673262 -24.42928943 S 22.15673233 22.27061153 -22.05676749 C 22.33319247 23.67694053 -23.05262405 C 22.72204077 18.64863326 -18.67442731 N 23.08972849 20.48710700 -20.22137348 H 23.22717718 18.01650589 -17.94076111 C 23.54071965 19.63608839 -19.27097902 C 23.66906150 24.17980683 -22.93320532 C 23.80085348 22.35147632 -21.49302940 H 23.99548365 25.06884895 -23.47376412 C 24.10530910 21.33852768 -20.54085504 C 24.48236281 23.45277932 -22.06990930 C 24.94511447 19.94008858 -18.96935790 C 25.29520757 21.00510978 -19.76191227 H 25.52108268 23.70307002 -21.85522576 H 25.57087290 19.42261629 -18.24547092 H 26.25721659 21.50905543 -19.80372750 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=57 crystal_idx=51 pbc="F F F" H 4.58698870 4.46761673 -5.42186359 O 5.17765171 5.22696595 -5.27338682 H 5.23535959 5.30541733 -4.30474960 26 Lattice="38.44712088 0.0 0.0 0.0 38.44712088 0.0 0.0 0.0 38.44712088" Properties=species:S:1:pos:R:3 dft_energy_ryd=-309.43798816 molecule_idx=58 crystal_idx=51 pbc="F F F" H 16.02481197 17.80488306 -14.83751955 H 16.40405007 19.94747330 -15.54695063 O 16.68616811 17.27916696 -15.32596194 C 17.17374960 19.50730201 -16.18594892 C 17.40412427 18.12193777 -16.14530365 H 17.76187755 21.38520140 -17.07403143 C 17.92295211 20.30804573 -17.04099539 H 18.37139817 18.73443477 -20.28873061 C 18.39158117 17.54792693 -16.95829452 H 18.57882628 16.47700683 -16.89016211 H 18.95139128 17.92042844 -22.55873432 C 18.89551340 19.75112804 -17.89765399 C 19.11211315 18.35577076 -17.83377562 C 19.27642923 19.09724155 -20.77397289 C 19.59534232 18.64313890 -22.05227732 C 19.69094791 20.60898838 -18.80237562 H 19.88406917 17.91320161 -18.46255702 C 20.08223044 20.05274309 -20.11455581 H 20.43728331 18.10072854 -24.29859319 S 20.10947850 22.15741543 -18.36059889 C 20.74602162 19.12286295 -22.69416243 O 21.11336163 18.71624555 -23.95711010 C 21.23836048 20.51413307 -20.78425314 C 21.57771402 20.05311549 -22.04890840 H 21.86288185 21.25063377 -20.27851995 H 22.47686928 20.39839266 -22.55759944 72 Lattice="40.44961368 0.0 0.0 0.0 40.44961368 0.0 0.0 0.0 40.44961368" Properties=species:S:1:pos:R:3 dft_energy_ryd=-411.28653672 molecule_idx=59 crystal_idx=52 pbc="F F F" H 16.54222688 22.85331266 -21.67635780 H 16.81070498 21.13342265 -23.53498016 H 16.88836234 18.47430882 -20.52079750 H 16.89499075 20.46710141 -21.13679334 H 17.10443631 16.65530399 -20.60859809 H 17.17483450 23.42500648 -18.42621214 H 17.37975297 18.91541544 -18.03126596 C 17.44875102 17.63719954 -20.93394145 H 17.49561103 20.98015493 -18.24485260 C 17.53516064 22.44474774 -21.86561318 C 17.69760939 21.41885581 -22.96866659 C 17.77947076 20.98764606 -21.51225000 H 17.79144930 17.25352141 -17.38240750 H 17.81136617 18.71591455 -22.85906301 C 18.00164055 17.77840460 -22.33766048 H 18.02668293 16.88884770 -22.96837302 C 18.13938970 18.26280714 -17.60351681 C 18.19362107 23.05102844 -18.52994528 H 18.30438266 22.42483654 -16.37478096 H 18.34907403 23.14738616 -21.69622674 C 18.40605751 21.55007599 -18.44565335 H 18.62614479 21.43178261 -23.53756168 H 18.80900367 23.61175825 -19.23262602 C 18.86464659 22.45203469 -17.31055274 C 18.93974501 17.82918338 -21.14257901 C 19.06101521 20.56765362 -20.87401181 H 19.12427190 19.94959283 -16.51985538 C 19.18107448 18.87620116 -16.69089655 C 19.37534702 20.85806309 -19.34384303 H 19.53148413 18.28904648 -15.84096675 H 19.53372791 16.92586316 -20.98279692 C 19.57136225 18.41884285 -18.08839844 C 19.60955517 19.08728649 -20.70482872 C 19.92338305 19.37982329 -19.17511289 H 19.93778880 22.60664744 -17.20619447 H 20.13021645 17.48052558 -18.12320441 H 20.31065512 22.96034630 -22.31766636 H 20.50308391 17.83422643 -23.23467757 C 20.51748514 21.06104469 -21.26576275 C 20.83131386 21.35358275 -19.73604405 C 20.86950915 22.02202856 -22.35247168 H 20.90714692 23.51501018 -19.45807553 H 20.90938695 22.15182581 -24.59990226 C 21.06552120 19.58280656 -21.09702986 C 21.25979868 21.56467148 -23.74997401 H 21.31660215 20.49128201 -23.92101690 C 21.37985363 19.87321740 -19.56686228 C 21.50112420 22.61168791 -19.29829179 C 21.57622646 17.98883774 -23.13031942 H 21.63186594 16.82911364 -21.20824172 H 21.81472647 19.00908856 -16.90330411 C 22.03481401 18.89079679 -21.99521793 H 22.09179206 17.29348651 -18.74464058 H 22.13648773 18.01603482 -24.06609326 C 22.24725006 17.38984251 -21.91092395 C 22.30148508 22.17806369 -22.83735124 H 22.41418778 23.55202104 -17.47249964 C 22.43922789 22.66246570 -18.10320984 H 22.62950148 21.72495542 -17.58180681 H 22.64942536 23.18734932 -23.05846246 C 22.66139928 19.45322339 -18.92862245 C 22.74325889 19.02201636 -17.47220567 C 22.90570954 17.99612209 -18.57525763 H 22.94525975 19.46071806 -22.19601731 C 22.99212064 22.80367322 -19.50693037 H 23.06111978 21.52545639 -22.40960030 H 23.26603618 17.01586257 -22.01465683 H 23.33643767 23.78556600 -19.83227813 H 23.54588210 19.97376301 -19.30407987 H 23.55251021 21.96656443 -19.92007339 H 23.63016449 19.30744610 -16.90589218 H 23.89864508 17.58755637 -18.76451188 30 Lattice="33.55905924 0.0 0.0 0.0 33.55905924 0.0 0.0 0.0 33.55905924" Properties=species:S:1:pos:R:3 dft_energy_ryd=-157.90510595 molecule_idx=60 crystal_idx=53 pbc="F F F" H 12.84614021 16.33055764 -16.43766028 H 13.02479690 16.83727201 -18.11912189 H 13.48336809 18.63088113 -15.56075665 C 13.58259506 16.44186736 -17.25214715 H 13.71478500 19.29528876 -17.17981501 H 13.96660697 15.44876856 -17.50939781 C 14.22388945 18.74080121 -16.37204593 C 14.68024398 17.38654912 -16.84435580 H 15.05512615 19.34922389 -15.99877562 H 15.43585404 14.21835635 -18.19252692 C 15.98260407 17.03313804 -16.87074869 H 16.10173173 12.96842718 -17.10326907 C 16.36011243 13.73967489 -17.84993265 H 16.81006460 13.20435814 -18.70271444 H 16.96987704 19.93383165 -16.25873330 C 16.99504963 16.00684933 -17.00406095 C 17.33957453 14.73311990 -17.28482106 C 17.36389657 17.33753468 -16.56959777 C 18.00639880 19.68707218 -16.00528067 H 18.18019938 19.95230548 -14.94748175 C 18.32031746 18.23723624 -16.25926839 H 18.67426125 13.25662303 -16.47284946 H 18.66986152 20.33473493 -16.60280875 C 18.72702566 14.20514245 -17.03475499 H 19.24787370 13.97962532 -17.98198154 H 19.33793888 14.90976354 -16.45917755 C 19.77083718 17.85153665 -16.14511672 H 19.95692221 16.83990991 -16.52328654 H 20.10718264 17.89528891 -15.09383900 H 20.40724797 18.55664470 -16.70605707 31 Lattice="41.82156468 0.0 0.0 0.0 41.82156468 0.0 0.0 0.0 41.82156468" Properties=species:S:1:pos:R:3 dft_energy_ryd=-311.14361921 molecule_idx=61 crystal_idx=54 pbc="F F F" H 17.73600275 22.34706201 -18.81021203 N 17.99746730 22.34866717 -17.81872962 C 18.90003504 21.44578121 -17.60106699 H 18.98391929 21.86428980 -15.60879519 H 19.08819004 23.00126489 -20.33847129 H 19.26046903 18.76666645 -17.48810480 N 19.30459483 21.18805885 -16.29846327 C 19.54215899 20.57313112 -18.63293999 C 19.65862077 19.18642943 -18.41272589 H 20.07942073 22.79756523 -22.49740120 C 20.04716661 21.10640834 -19.82997219 C 20.08882130 22.55079109 -20.29334388 C 20.25139115 18.34894083 -19.36884326 H 20.24117576 20.82096804 -16.16422837 H 20.30309184 17.27548223 -19.18351586 C 20.67943422 20.26218628 -20.76425816 H 20.65983811 23.16525567 -19.57967156 C 20.76470598 22.49885287 -21.69011306 C 20.77521728 18.87988536 -20.54755302 C 21.18313371 21.05363259 -21.88368564 H 21.25324790 18.24800863 -21.29538467 H 21.63617226 23.16077368 -21.77847734 N 21.89714151 20.55115859 -22.84640460 N 22.24464605 21.46279151 -23.83208943 C 23.16969220 20.97521895 -24.63538970 H 23.00967434 22.57089344 -25.84959017 H 23.46383095 19.28271916 -23.63898723 N 23.46793640 21.66290341 -25.80066365 N 23.88554886 19.82006223 -24.40175130 H 24.45021183 21.67820996 -26.06495468 H 24.15576356 19.28466174 -25.22293270 37 Lattice="48.90114936 0.0 0.0 0.0 48.90114936 0.0 0.0 0.0 48.90114936" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.69771337 molecule_idx=62 crystal_idx=55 pbc="F F F" H 22.11756515 26.78404259 28.09295787 O 22.10568017 24.85274843 26.41576771 H 22.41722590 21.06172162 19.43180513 H 22.58430762 27.97337024 30.26040882 C 23.03861630 26.60756013 28.65214549 H 23.17983246 22.85654434 21.00232786 C 23.30081293 27.25260986 29.86421377 C 23.42522043 21.05533186 18.98915454 H 23.42839916 21.78099128 18.16172544 H 23.60249815 20.05669149 18.56535082 S 23.60227311 24.85073881 26.58271526 H 23.71591058 24.60431592 22.53143507 H 23.88450132 27.18985103 25.87748979 C 23.97164258 25.69395975 28.15236943 C 24.22090819 26.20101239 25.55549584 C 24.22640486 22.80561844 20.65362038 H 24.32681941 23.57591102 19.86959738 C 24.47837427 26.97155546 30.57052872 C 24.47707842 21.42179723 20.04349835 H 24.47029635 20.66919894 20.84947740 H 24.67787020 27.47547534 31.51694521 C 24.93156742 26.01160534 24.43336905 C 24.81039756 24.50272124 22.45250499 H 25.06918816 23.85989934 24.49364931 H 25.20466133 26.88986594 23.83818316 C 25.14270273 25.39077672 28.85395983 H 25.03879881 22.35594681 22.60253748 C 25.14883901 23.13872751 21.83263904 H 25.16733728 25.32120411 21.80567120 C 25.39139469 24.70110346 23.85397713 C 25.39508120 26.03900339 30.06924488 H 25.48524827 21.39125719 19.59833879 H 25.84704200 24.65532514 28.46024436 H 26.30222781 25.80984037 30.62908543 H 26.20329069 23.11992318 21.51750044 O 26.84007456 24.69655973 23.73011649 H 27.20622773 24.81151129 24.62626494 17 Lattice="29.45336688 0.0 0.0 0.0 29.45336688 0.0 0.0 0.0 29.45336688" Properties=species:S:1:pos:R:3 dft_energy_ryd=-304.79792639 molecule_idx=63 crystal_idx=56 pbc="F F F" O 13.05995904 17.34962653 -16.34864212 H 13.64172809 15.33525519 -12.37779873 H 13.67752794 16.16409537 -14.57468460 N 13.93424162 16.72566072 -16.97742804 C 14.30808303 14.53498803 -12.69699684 C 14.34390880 15.40234573 -14.98970920 O 14.30425674 17.01515428 -18.13169248 H 14.53517474 13.40206175 -10.81788970 C 14.59102590 15.56471019 -16.33154415 C 14.76545743 14.45089858 -14.02715512 C 14.78453260 13.50930822 -11.87100013 H 15.40921020 14.97560099 -18.26987617 C 15.39785780 14.71168686 -17.19514549 C 15.61686119 12.64066759 -12.56866043 S 15.81623254 13.05894324 -14.21437240 O 16.02293082 13.73057566 -16.76165646 H 16.12316630 11.76057582 -12.17790270 25 Lattice="30.11894172 0.0 0.0 0.0 30.11894172 0.0 0.0 0.0 30.11894172" Properties=species:S:1:pos:R:3 dft_energy_ryd=-347.2558562 molecule_idx=64 crystal_idx=57 pbc="F F F" N 11.66113015 16.09288337 -13.08770799 N 12.35077646 16.93699126 -13.91582031 N 12.45622628 15.21716646 -12.53754785 C 13.61855892 16.54214552 -13.85559494 N 13.70894737 15.48749878 -13.00706849 H 14.26016925 13.13627226 -14.06751993 N 14.35815980 16.82418907 -17.90204577 H 14.45440640 16.97713165 -14.39308431 H 14.53222614 14.12427005 -11.70350707 N 14.77186992 15.58565125 -17.94578306 C 14.83488282 14.63875230 -12.62382830 H 14.90409760 13.24232167 -16.29514450 C 15.18394604 13.61409058 -13.69576849 N 15.24122999 17.61595354 -17.21507673 H 15.70608604 15.27132102 -12.40820758 O 15.86510877 14.28821443 -14.76406538 H 15.83349410 12.83003787 -13.26408521 C 15.92436198 13.48789834 -15.95120787 N 15.95905031 15.55484593 -17.28195581 C 16.22274121 16.80489352 -16.83530255 H 16.47443667 12.54498295 -15.77024128 C 16.65145146 14.29658057 -17.01883282 H 16.70295138 13.72433243 -17.95414352 H 17.10869235 17.07439109 -16.27119718 H 17.66911184 14.54129722 -16.68937631 38 Lattice="46.51821469309133 0.0 0.0 0.0 46.51821469309133 0.0 0.0 0.0 46.51821469309133" Properties=species:S:1:pos:R:3:forces:R:3 dft_energy_ryd=-363.75595952 molecule_idx=65 crystal_idx=58 energy=-4949.151523942765 free_energy=-4949.151523942765 pbc="T T T" H 18.30930880 23.82763436 22.57026097 -0.00776396 0.00232633 0.01320699 C 19.36885883 24.08087022 22.59485980 -0.01029495 0.00343885 -0.01626274 H 19.41219985 25.00923423 20.63505207 -0.00670647 -0.00789714 -0.01677928 H 19.69867762 23.26982514 24.57543327 0.00764132 -0.00252251 0.01520550 C 19.98431807 24.73269274 21.52080074 0.01960595 0.01157434 0.00692604 C 20.14674107 23.76572792 23.71052941 0.00486196 -0.00436059 0.01529138 C 21.34309186 25.02736238 21.60390088 -0.00574436 0.00127192 0.00441304 N 21.46433228 24.03624064 23.80341232 -0.00786603 -0.01165378 0.01100664 H 21.46135512 20.90242481 18.70996088 -0.00149895 -0.00054507 -0.00086826 H 21.69283441 20.07397728 21.08130130 0.00035044 0.01420894 -0.00219881 H 21.86440754 25.52055779 20.78364520 0.02147077 -0.00448915 0.00234973 C 22.05065717 24.65015548 22.75743631 0.00930996 -0.01290797 0.01724233 C 22.07126939 21.43730055 19.43801281 0.01508903 0.00711424 -0.00243921 C 22.20298106 20.98119411 20.75371073 -0.00736801 -0.01087911 -0.01791828 H 22.68548659 22.98377069 18.04665301 -0.01002293 -0.00408831 0.01138330 C 22.75244956 22.60127001 19.06940713 0.01217983 -0.01299101 -0.00794985 C 22.99766568 21.70578043 21.64145969 0.00145627 0.00886902 0.00272614 H 23.13252663 21.39961149 22.67817393 0.01159130 0.00435751 -0.00675892 N 23.52388437 23.31435238 19.91311264 -0.00011107 0.01491497 0.01142135 C 23.54918098 24.88597026 22.82847428 0.00230628 -0.00147067 -0.01042634 H 23.47038843 25.06335352 24.97053107 0.00987586 0.01082332 0.00452977 C 23.63619330 22.86700531 21.18289243 -0.00543068 -0.00147736 -0.00744309 H 23.77417563 25.84710170 22.34602457 -0.01069090 0.00792723 -0.00313366 N 24.08988079 24.84061500 24.19031362 0.00661416 -0.01869938 -0.02362458 C 24.43355736 23.74286422 22.12485837 -0.00116548 -0.00363528 -0.00092817 H 24.80165135 24.08714087 28.78009375 -0.00228031 0.00461436 -0.01589944 N 24.78882627 23.90813878 26.71476410 0.00774545 -0.00704971 0.00992780 C 24.80946175 23.66275985 24.31511269 -0.00389728 0.01350498 0.01854742 N 25.06248363 22.99976830 23.22556771 -0.01968668 -0.00781513 0.00572379 H 25.21401671 24.23892050 21.52649457 0.00474960 0.01101358 0.00168536 C 25.22188759 23.53655593 27.93410419 -0.01508852 0.00009539 0.00226026 C 25.28844120 23.23858351 25.65100882 0.00936087 0.00854712 0.00184168 C 26.15541513 22.51667664 28.14748324 0.01884002 0.00164345 -0.00127887 C 26.22283863 22.19688252 25.76602045 0.00591482 -0.01601257 0.00440276 H 26.47961452 22.27094417 29.15889157 -0.01815276 0.00091866 -0.00226051 H 26.58052648 21.71075322 24.86004566 -0.00600404 -0.01157742 -0.01564516 C 26.66566877 21.83506385 27.03681435 -0.01729221 0.01004504 -0.00777527 H 27.40048445 21.03867201 27.16112962 -0.01189855 0.00286292 -0.00050085 18 Lattice="28.749636719999998 0.0 0.0 0.0 28.749636719999998 0.0 0.0 0.0 28.749636719999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-272.13406904 molecule_idx=66 crystal_idx=59 pbc="F F F" H 11.73283952 15.92059384 -14.50109771 H 11.94918015 17.70316821 -14.31449751 C 12.36512585 16.78542804 -14.74522778 S 12.68857162 13.77401663 -12.97541587 H 12.50430866 16.89207941 -15.83226830 O 13.66522761 16.63837141 -14.08848765 C 13.91601738 14.20950636 -14.00907919 N 14.26646164 15.46803846 -14.49429705 N 14.87958002 13.41727023 -14.62782422 O 14.92305280 12.04501640 -14.53131261 C 15.37007444 15.44492450 -15.33508820 H 14.85363947 12.02723003 -12.43091878 H 15.76797500 16.34596710 -15.78133857 H 15.49037796 10.55736767 -13.26949360 C 15.76215759 14.13972349 -15.41664242 C 15.49378251 11.65286418 -13.24190907 H 16.56290189 13.65609153 -15.95890896 H 16.52230741 12.03592409 -13.15977391 18 Lattice="28.749636719999998 0.0 0.0 0.0 28.749636719999998 0.0 0.0 0.0 28.749636719999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-272.13406904 molecule_idx=67 crystal_idx=59 pbc="F F F" H 11.73283952 12.82535967 -14.50109771 H 11.94918015 11.04278530 -14.31449751 C 12.36512585 11.96052547 -14.74522778 S 12.68857162 14.97193688 -12.97541587 H 12.50430866 11.85387410 -15.83226830 O 13.66522761 12.10758210 -14.08848765 C 13.91601738 14.53644715 -14.00907919 N 14.26646164 13.27791505 -14.49429705 N 14.87958002 15.32868328 -14.62782422 O 14.92305280 16.70093711 -14.53131261 C 15.37007444 13.30102901 -15.33508820 H 14.85363947 16.71872348 -12.43091878 H 15.76797500 12.39998641 -15.78133857 H 15.49037796 18.18858584 -13.26949360 C 15.76215759 14.60623002 -15.41664242 C 15.49378251 17.09308933 -13.24190907 H 16.56290189 15.08986198 -15.95890896 H 16.52230741 16.71002942 -13.15977391 26 Lattice="38.190988080000004 0.0 0.0 0.0 38.190988080000004 0.0 0.0 0.0 38.190988080000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-337.32875248 molecule_idx=68 crystal_idx=60 pbc="F F F" N 14.48976723 21.95655915 -17.06679308 C 14.90340803 20.85793251 -17.02224272 S 15.52914172 19.28793727 -16.92731211 H 16.65821214 17.90661924 -18.97314903 C 17.10747114 19.53695279 -17.74751403 C 17.43805662 18.61844339 -18.68687280 H 17.31856228 21.65652909 -17.48544458 H 17.60753453 17.94524418 -21.23866333 C 17.91142953 20.73527572 -17.36107578 S 18.37363003 20.85667303 -15.56573881 C 18.59139891 18.13493041 -20.80558931 C 18.68688561 18.50078128 -19.44663511 H 18.81855142 20.80798280 -17.96985698 C 19.37356713 19.50822138 -15.42206323 H 19.62800614 17.78479887 -22.65827377 C 19.72966338 18.04570448 -21.60328956 C 19.96779922 18.72027000 -18.90393152 H 20.08246894 18.92317972 -17.84058241 N 20.08032359 18.57788005 -15.29399563 C 21.00746467 18.28207642 -21.06887096 C 21.10350198 18.61136940 -19.70678649 H 22.03383510 18.41029356 -22.96689479 H 22.08623106 18.77601605 -19.26241447 C 22.23987386 18.13385409 -21.92359990 H 22.58727032 17.08810602 -21.92083397 H 23.06498378 18.75540758 -21.55061403 26 Lattice="31.35420036 0.0 0.0 0.0 31.35420036 0.0 0.0 0.0 31.35420036" Properties=species:S:1:pos:R:3 dft_energy_ryd=-301.33379773 molecule_idx=69 crystal_idx=61 pbc="F F F" N 12.44350175 17.59209515 -18.73352126 N 12.98222296 17.51043607 -17.72132694 N 13.42737931 17.57504382 -16.56218022 O 13.78201780 14.86554611 -17.39096963 H 14.52094480 12.88828150 -13.05667037 C 14.66213334 16.82766796 -16.26590547 C 14.47023068 15.31275689 -16.46398275 H 14.86720227 17.05105920 -15.21165776 O 15.24051696 12.54803041 -13.61992292 H 15.08688213 15.33169549 -13.69087907 N 15.18455883 14.49387909 -15.62692680 H 14.97149490 13.50068235 -15.73843624 H 15.56887680 17.25382973 -18.18065967 C 15.86025672 17.30166406 -17.12046705 H 16.05756621 18.35371995 -16.86723635 C 15.83150678 14.85319134 -14.36291693 C 16.27867946 13.53938935 -13.67792498 H 16.66966804 13.77999012 -12.67493000 H 17.08599894 13.08438109 -14.26773299 H 16.93842125 15.42831708 -17.28057523 C 17.13027433 16.44508274 -16.91215459 C 17.02895266 15.77377777 -14.43218815 C 17.58591615 16.41729537 -15.47079575 H 17.48931533 15.92166733 -13.44958239 H 17.93089341 16.86537404 -17.53686993 H 18.45592122 17.03647900 -15.23491955 18 Lattice="25.47928656 0.0 0.0 0.0 25.47928656 0.0 0.0 0.0 25.47928656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-293.60142121 molecule_idx=70 crystal_idx=62 pbc="F F F" H 10.29942669 14.86716873 -13.64258104 S 11.17357394 10.77759466 -10.94816935 C 11.35594029 15.08547737 -13.44156734 O 11.40903760 12.96808184 -12.32932903 H 11.44689226 15.64499131 -12.50286646 H 11.76639532 15.69923785 -14.25127763 C 11.95548758 11.77851138 -11.97306093 H 12.07712179 13.22656194 -14.29394458 C 12.12429563 13.78445704 -13.33899847 H 13.11109258 11.33042889 -13.70733699 C 13.30029400 11.51185776 -12.63238422 H 13.54390073 9.44903387 -12.10886689 C 13.58919028 13.90504417 -12.94515872 C 14.11618171 10.38147280 -12.04301342 O 14.14073176 12.73001035 -12.54651726 H 14.32849054 10.58024385 -10.98561932 S 14.47744179 15.27331976 -12.98735216 H 15.05833277 10.28033372 -12.59578358 24 Lattice="29.07625896 0.0 0.0 0.0 29.07625896 0.0 0.0 0.0 29.07625896" Properties=species:S:1:pos:R:3 dft_energy_ryd=-359.29247072 molecule_idx=71 crystal_idx=63 pbc="F F F" H 12.23603214 13.38464038 -13.22543475 H 12.56416427 14.33685130 -15.24884678 C 13.29274671 13.65462144 -13.34238773 O 12.25256951 14.13051734 -16.96292748 H 13.48241688 13.85981781 -11.21738734 N 13.37583068 14.39319563 -14.61489159 O 13.57763340 13.61751569 -18.64131269 H 13.87326966 12.72003184 -13.43403449 H 13.25966694 15.39876944 -12.07047553 N 13.40078340 14.07789688 -17.50739979 C 13.77720640 14.42764450 -12.11246866 C 14.53333445 14.53423384 -16.74296276 C 14.53323607 14.53368202 -15.30776778 C 15.29175102 14.63832839 -12.11273768 N 15.66568455 14.99112601 -17.50740276 H 15.80951121 13.66732036 -12.07151437 H 15.19339635 16.34622792 -13.43337681 O 15.48866242 15.45217459 -18.64074477 N 15.69121215 14.67383705 -14.61523358 H 15.58669439 15.20590746 -11.21752125 O 16.81413593 14.93832037 -16.96299907 C 15.77474993 15.41211087 -13.34262785 H 16.50238880 14.73074010 -15.24946883 H 16.83136348 15.68292942 -13.22651639 16 Lattice="25.59941496 0.0 0.0 0.0 25.59941496 0.0 0.0 0.0 25.59941496" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.16328723 molecule_idx=72 crystal_idx=64 pbc="F F F" H 10.45078089 10.52753346 -12.29930835 O 10.81558978 12.38306518 -14.72330211 C 11.54483338 10.48424181 -12.39865674 N 11.65896728 12.48935922 -13.84680545 H 11.78912593 9.70227595 -13.13332471 H 11.99648166 10.21812025 -11.43530870 C 12.09108935 11.80496766 -12.81979151 O 12.45972614 14.78272966 -14.73666007 N 12.66959366 13.96393346 -13.85552406 C 13.18672794 12.53647755 -12.14335877 C 13.47260159 13.81448476 -12.83410877 O 13.78106516 12.13650711 -11.13352210 H 14.06715047 15.77468925 -12.20236218 C 14.51719606 14.79843517 -12.43352413 H 15.02686037 14.41304030 -11.54165450 H 15.24992027 14.94784908 -13.24049776 26 Lattice="37.97687376 0.0 0.0 0.0 37.97687376 0.0 0.0 0.0 37.97687376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-315.14066736 molecule_idx=73 crystal_idx=65 pbc="F F F" H 15.99062001 19.37749779 -15.75318852 H 16.89633755 19.58238550 -18.07326494 C 17.06836050 19.43145336 -15.91024852 H 17.48925156 19.31231801 -13.78882623 C 17.55905414 19.53927946 -17.21039018 C 17.92747373 19.38588994 -14.78355262 H 18.93922465 19.48060194 -24.01618067 C 18.95296960 19.59306026 -17.33447602 H 18.95946530 16.97296988 -24.00627389 C 19.07054289 18.91576805 -23.09472107 C 19.08243987 17.52483624 -23.07497977 C 19.23980088 19.57447905 -21.86685497 H 19.25520053 15.71115471 -21.90532079 C 19.25359582 16.80112413 -21.86823825 N 19.27610117 20.93571906 -21.56752664 C 19.31074323 19.43639391 -14.92137597 C 19.41139051 18.83818824 -20.67566151 C 19.42003555 17.43904299 -20.64065406 N 19.45517031 21.09303634 -20.29854749 N 19.52553581 19.82301760 -19.71625818 H 19.55071851 16.88458678 -19.71249543 C 19.82239940 19.53892687 -16.22433295 N 19.82221451 19.67543394 -18.40285313 H 19.98167333 19.39718023 -14.06502246 N 21.14011008 19.59956184 -16.67549246 N 21.14988616 19.68640948 -17.96357901 14 Lattice="20.76136272 0.0 0.0 0.0 20.76136272 0.0 0.0 0.0 20.76136272" Properties=species:S:1:pos:R:3 dft_energy_ryd=-268.54897217 molecule_idx=74 crystal_idx=66 pbc="F F F" S 8.77674581 10.42183436 -8.68230546 S 9.36133443 12.38276764 -9.01805355 O 9.64558226 10.12713577 -12.53746612 C 10.28178752 9.68457689 -11.59331652 H 10.24164971 7.91485016 -12.28144451 H 9.84100448 12.14274235 -11.40812554 C 10.40490530 11.96734613 -10.48454971 C 10.46265009 9.84090901 -9.05772560 H 10.45801459 8.74434235 -9.10352995 O 10.62295649 8.35538742 -11.49187982 C 10.84891378 10.48134573 -10.41748196 H 11.14791423 10.18215894 -8.27014149 H 11.26612215 12.64654995 -10.43958119 H 11.94475529 10.41238938 -10.51873466 22 Lattice="33.06796164 0.0 0.0 0.0 33.06796164 0.0 0.0 0.0 33.06796164" Properties=species:S:1:pos:R:3 dft_energy_ryd=-276.24405509 molecule_idx=75 crystal_idx=67 pbc="F F F" O 13.09635112 15.77807660 -18.13363714 C 14.19103996 15.67145276 -18.66458466 O 14.38794978 15.75918392 -20.00375073 H 14.70143855 16.56385912 -16.22122815 H 15.37329766 14.42600158 -17.39398591 C 15.49583490 15.41485585 -17.86437967 C 15.64741032 16.48059422 -16.76922236 H 15.81550749 17.45835110 -17.25049208 H 15.38103671 15.61768246 -20.09282985 O 16.31295811 18.17090345 -14.51173454 N 16.64358147 15.36532720 -18.80576568 H 16.54777813 15.29822951 -15.17982483 C 16.80247670 16.16543461 -15.81247063 C 17.11457986 17.32646735 -14.88903091 H 17.18796620 14.50867494 -18.71311331 H 17.27323761 16.15807395 -18.67000735 H 17.71776976 15.89446047 -16.35787828 H 18.25909737 18.32609170 -12.68363057 O 18.43543022 17.31523958 -14.52267332 H 18.61631627 19.36538968 -14.09647923 C 18.82140156 18.39568972 -13.62409617 H 19.89355393 18.25597399 -13.45519851 20 Lattice="34.860520799999996 0.0 0.0 0.0 34.860520799999996 0.0 0.0 0.0 34.860520799999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-387.33602813 molecule_idx=76 crystal_idx=68 pbc="F F F" O 15.04684982 22.27223450 -17.81950167 S 15.73427537 19.41378199 -16.93626472 C 15.95151934 21.72924559 -18.46233711 C 16.44288140 20.38170274 -18.21658141 C 16.80374137 18.13382699 -17.28655011 S 16.54011069 15.76769672 -15.55032561 O 17.07931509 13.03746901 -14.29392790 C 17.09801293 16.80449889 -16.78230693 H 16.46948291 22.25869111 -19.29809036 C 17.47227823 19.70887469 -18.87916339 C 17.67745957 18.42728116 -18.34643858 C 17.72538529 14.55773466 -16.00746786 C 17.80123428 13.31243162 -15.25913069 H 18.03305948 20.14794772 -19.70302940 C 18.15660197 16.25395885 -17.52404074 C 18.59541871 17.25340320 -18.56347821 C 18.51456637 14.97024658 -17.08402046 O 19.49862725 17.14280944 -19.38901309 H 18.58172748 12.60140671 -15.62279468 H 19.30817262 14.35547803 -17.50625741 25 Lattice="27.07302528 0.0 0.0 0.0 27.07302528 0.0 0.0 0.0 27.07302528" Properties=species:S:1:pos:R:3 dft_energy_ryd=-303.6676372 molecule_idx=77 crystal_idx=69 pbc="F F F" O 10.78596168 15.53399627 -13.44200244 H 11.24018997 13.21594865 -12.59769441 O 11.88195487 13.15841732 -16.47700801 H 11.85289186 11.87317148 -14.33212748 C 11.89888930 15.04112890 -13.38614731 C 12.17714881 13.59950159 -13.01477088 C 12.61053187 12.65570593 -14.22296862 C 12.69864914 13.31651584 -15.58645421 H 12.86555186 11.24831183 -11.96608764 O 12.99574547 15.84140175 -13.64594704 H 13.07461088 13.72479055 -10.98474058 C 13.33918891 13.41641569 -12.00272156 C 13.69672871 11.92695330 -12.20574748 O 13.80335648 14.11026437 -15.83029748 C 13.95268738 12.05956914 -13.72333113 H 14.23475406 11.14568358 -14.25832230 C 14.31600651 15.27246685 -13.58864240 C 14.58322720 14.12212511 -12.57710225 H 14.59239505 11.62098200 -11.64690840 C 14.75294936 14.33086551 -14.77349642 H 14.98110862 16.13705294 -13.48430781 C 15.01309269 13.17788613 -13.76551128 H 15.33428957 14.34859205 -11.81240475 H 15.64958709 14.70077867 -15.28309956 H 16.03760545 12.79057729 -13.76126149 34 Lattice="42.39971568 0.0 0.0 0.0 42.39971568 0.0 0.0 0.0 42.39971568" Properties=species:S:1:pos:R:3 dft_energy_ryd=-327.91469918 molecule_idx=78 crystal_idx=70 pbc="F F F" H 18.07355490 20.42723871 -21.88153956 C 19.14040756 20.63197647 -22.06170161 H 19.21612477 21.33594017 -22.90143881 H 19.35868322 18.84098345 -23.21178751 N 19.70039311 21.31553548 -20.88415717 H 19.75533175 20.79445600 -20.01083680 H 19.83461616 18.64124299 -21.51837983 C 19.88383512 19.33058943 -22.37805543 O 19.99209406 23.61592950 -23.19779468 C 20.17585864 22.56519230 -20.92006734 C 20.28706523 23.59403366 -22.00715954 H 20.69831180 17.24293782 -23.92540454 H 20.73787175 25.18204682 -17.99767623 C 20.75660463 23.43453656 -19.98429157 C 20.92928029 24.54629959 -20.95527184 H 20.98709482 23.56711778 -16.06412448 O 21.02798783 23.22864561 -18.68983944 C 21.35326623 19.58023799 -22.72859171 O 21.38209361 25.68724023 -20.92095427 H 21.41876683 20.17873318 -23.66773747 C 21.53252637 24.42331151 -17.97333381 C 21.75161324 17.54569478 -23.99107827 H 21.80417833 20.19300817 -21.93265229 C 21.86788397 23.99713224 -16.56022437 H 21.90099426 18.10398834 -24.94365683 N 22.13295131 18.34188501 -22.82233523 H 22.19102142 24.87682265 -15.98616689 H 22.36821655 16.63680452 -24.02312175 H 22.40213164 24.81125138 -18.52071723 H 22.68021150 23.25813032 -16.54820147 C 23.56459053 18.64424657 -22.87482666 H 23.85015763 19.22359383 -21.98552514 H 23.84030903 19.22996412 -23.78053384 H 24.13620186 17.70548275 -22.88304641 19 Lattice="27.733572719999998 0.0 0.0 0.0 27.733572719999998 0.0 0.0 0.0 27.733572719999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-322.9325298 molecule_idx=79 crystal_idx=71 pbc="F F F" O 11.98157686 12.77025719 -13.32283513 O 12.34842743 11.55659902 -15.13714174 N 12.44234955 12.59384118 -14.47214513 H 12.57838114 15.05015793 -13.58105178 H 12.75611512 13.75198864 -11.56578357 N 13.08180685 13.67439473 -15.07652919 H 13.22492535 12.90977312 -17.02847664 C 13.43271510 14.79532419 -14.21680910 N 13.55807528 14.25586274 -11.18365309 H 13.67248030 15.63521462 -14.87960211 H 13.80091427 13.98391399 -10.23342271 C 13.87081713 13.37430489 -16.27632999 H 14.26235922 14.32756883 -16.64718673 N 14.57851901 14.54658179 -13.35781860 C 14.64856732 14.30326595 -12.01652711 H 14.71230544 12.70429228 -16.04768167 N 15.86904269 14.58124875 -13.85186679 N 15.93575715 14.20299940 -11.67309255 N 16.64441002 14.38195607 -12.83159165 14 Lattice="22.225764960000003 0.0 0.0 0.0 22.225764960000003 0.0 0.0 0.0 22.225764960000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.51801555 molecule_idx=80 crystal_idx=72 pbc="F F F" O 8.83191082 11.74466978 -11.67591057 O 8.92957380 9.20263793 -11.59333364 S 9.54826450 10.49078875 -11.76448414 N 10.28692834 10.48164417 -13.25318157 O 10.75469163 10.49024777 -10.67371438 H 10.72210302 11.37491530 -13.48861390 H 10.75817369 12.47132219 -9.99363535 H 10.91388692 9.68230315 -13.36561841 C 11.45446457 11.76863096 -10.47183192 H 11.74710731 12.17410632 -11.45524700 H 12.36479892 11.01028207 -8.66190765 C 12.66875905 11.46769614 -9.61285134 H 13.20981891 12.39993310 -9.39711098 H 13.34997285 10.78127664 -10.13301355 14 Lattice="22.225764960000003 0.0 0.0 0.0 22.225764960000003 0.0 0.0 0.0 22.225764960000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.51801555 molecule_idx=81 crystal_idx=72 pbc="F F F" O 8.83191082 10.47539512 -11.67591057 O 8.92957380 13.01742697 -11.59333364 S 9.54826450 11.72927615 -11.76448414 N 10.28692834 11.73842073 -13.25318157 O 10.75469163 11.72981713 -10.67371438 H 10.72210302 10.84514960 -13.48861390 H 10.75817369 9.74874271 -9.99363535 H 10.91388692 12.53776175 -13.36561841 C 11.45446457 10.45143394 -10.47183192 H 11.74710731 10.04595858 -11.45524700 H 12.36479892 11.20978283 -8.66190765 C 12.66875905 10.75236876 -9.61285134 H 13.20981891 9.82013180 -9.39711098 H 13.34997285 11.43878826 -10.13301355 22 Lattice="21.71482236 0.0 0.0 0.0 21.71482236 0.0 0.0 0.0 21.71482236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-195.3475924 molecule_idx=82 crystal_idx=73 pbc="F F F" H 8.73607629 10.70765671 -12.16456162 H 8.75318686 9.89953176 -9.91049281 H 8.85145301 12.24930639 -10.34489601 C 9.83521467 10.65510510 -12.19284066 C 9.85261761 9.84787449 -9.93799943 C 9.95108183 12.20044631 -10.36865512 H 10.16491009 10.45620671 -13.22368779 H 10.19553133 9.03911986 -9.27527235 N 10.27881668 9.53667893 -11.32487627 H 10.36829038 13.16049503 -10.02966366 N 10.38111128 11.96656914 -11.76843799 N 10.39814150 11.13405714 -9.43828467 C 11.76240560 9.51073743 -11.34414442 C 11.87856645 11.05946544 -9.51855934 C 11.86072883 11.86339888 -11.77556186 H 12.09741941 9.30838811 -12.37301142 H 12.10808131 8.70192420 -10.68264306 H 12.19240484 11.66049618 -12.80553706 H 12.22834082 10.25485193 -8.85324321 H 12.29581122 12.02043338 -9.17940755 H 12.28067295 12.82325270 -11.43859307 N 12.37139666 10.78626395 -10.89189021 23 Lattice="35.902251 0.0 0.0 0.0 35.902251 0.0 0.0 0.0 35.902251" Properties=species:S:1:pos:R:3 dft_energy_ryd=-260.65988078 molecule_idx=83 crystal_idx=73 pbc="F F F" H 15.13260514 14.88987942 14.05376976 O 15.02558793 15.57127730 14.75216712 H 15.55475360 17.59835601 16.14098559 H 15.79233292 16.25862725 17.25200298 C 16.28883619 15.80190257 15.25288189 C 16.25305169 16.78831963 16.39943486 H 16.83103918 18.72312741 18.24730680 O 17.27924330 15.23457055 14.81192270 H 17.33560882 17.17559343 18.93127320 C 17.63176984 17.32208826 16.79763987 C 17.61502178 17.94806949 18.19425712 H 17.96982050 18.06707871 16.06134559 H 17.99650346 19.64127477 20.20711044 H 18.36104906 16.50000611 16.76047519 H 18.98730392 18.29966543 20.75839094 C 18.94405189 19.10804169 20.01335499 C 18.95897718 18.57084575 18.57970069 H 19.20758197 19.39035230 17.89018989 H 19.75916232 17.82301259 18.47025335 O 20.17037889 20.32537478 21.66120452 C 20.05525728 20.09139188 20.30780990 H 20.87219054 21.00456209 21.75871791 O 20.76557540 20.65428544 19.48550759 14 Lattice="17.11792656 0.0 0.0 0.0 17.11792656 0.0 0.0 0.0 17.11792656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.29345728 molecule_idx=84 crystal_idx=74 pbc="F F F" H 6.49109678 -7.52228001 9.24514704 H 7.03784011 -9.75537902 8.27780502 H 7.19206255 -9.84268881 10.06991620 C 7.53328673 -7.86893271 9.22105640 C 7.60464740 -9.39162872 9.15705184 H 8.06084220 -7.51429062 10.12802260 O 8.13740649 -7.28090677 8.05122115 O 8.97458221 -9.83108748 9.06075929 H 9.05115791 -9.59769748 6.98395840 C 9.50734141 -7.72036359 7.95493868 C 9.57870646 -9.24305741 7.89092911 H 9.91992319 -7.26930516 7.04207700 H 10.07413650 -7.35660346 8.83418749 H 10.62089700 -9.58970568 7.86685668 19 Lattice="29.58317964 0.0 0.0 0.0 29.58317964 0.0 0.0 0.0 29.58317964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-394.34311794 molecule_idx=85 crystal_idx=74 pbc="F F F" O 11.65595060 12.58809251 -15.94680954 H 12.26098872 13.14073275 -13.59327455 C 12.61434252 13.29305639 -15.66212831 N 12.89280981 13.55570852 -14.27874997 N 13.47520613 13.87814451 -16.58248354 C 13.94574245 14.26651237 -13.79033256 N 14.13018536 14.42034155 -12.50984580 C 14.48548226 14.57856521 -16.15040177 N 14.78531985 14.79696566 -14.79066927 H 15.19029546 15.04777934 -18.00403072 N 15.36148921 15.17333458 -17.00603546 C 15.23239821 15.13950320 -12.06685050 O 15.51210383 15.34368900 -10.89371635 C 15.92470817 15.54440582 -14.43026566 N 16.09471720 15.66945334 -13.08563966 C 16.53086089 15.92198381 -16.63923001 N 16.75938705 16.07573007 -15.27766362 O 17.24355291 16.37192848 -17.52560158 H 16.90838094 16.19799428 -12.77019266 19 Lattice="28.76212584 0.0 0.0 0.0 28.76212584 0.0 0.0 0.0 28.76212584" Properties=species:S:1:pos:R:3 dft_energy_ryd=-370.34159265 molecule_idx=86 crystal_idx=75 pbc="F F F" H 12.36823256 13.32205885 -16.32232191 H 12.63483754 12.16412130 -14.98005498 C 13.12123284 12.86347232 -15.67283310 N 13.18199698 15.59613207 -16.47608272 N 13.16645408 17.81437080 -17.35248222 N 13.22325456 16.78115755 -16.86731480 H 13.80315555 12.27288271 -16.30425407 C 13.88479179 13.90448507 -14.90392942 C 13.91166688 15.28193749 -15.31089040 N 14.55641788 16.27985041 -14.70408547 C 14.61402764 13.56924276 -13.76596447 N 14.62940416 12.23641098 -13.35285116 N 15.22493723 15.88383929 -13.61164617 N 15.28447728 11.89909436 -12.33987903 C 15.30860687 14.61143546 -13.08888897 N 15.81143316 11.38921361 -11.46353390 N 15.95378845 16.72007435 -12.82419021 N 16.07921600 14.65642027 -11.99385342 N 16.44747748 15.95920925 -11.87035239 36 Lattice="45.73140012 0.0 0.0 0.0 45.73140012 0.0 0.0 0.0 45.73140012" Properties=species:S:1:pos:R:3 dft_energy_ryd=-414.59166043 molecule_idx=87 crystal_idx=76 pbc="F F F" H 20.45635029 17.57926069 24.85408637 H 20.58371414 19.34774745 25.16935497 C 21.08055490 18.37848643 25.28617095 H 21.22837027 18.16734837 26.35770994 H 21.27968792 27.96271297 22.61530572 H 21.70318419 28.64102681 21.01259169 O 21.80913732 23.06754594 25.54700074 H 21.79600826 25.85685855 22.66437540 N 22.16234542 20.67945730 24.00052762 C 22.10769229 28.30936571 21.98487521 N 22.29820966 23.74742536 24.62249832 N 22.36758972 18.42729200 24.60471668 C 22.63626668 21.67457918 23.17270733 C 22.61994261 23.09529045 23.40087862 H 22.59180664 29.16817035 22.47401031 H 22.64992490 16.38775524 24.14387089 C 22.74371348 25.95632866 22.12540847 C 22.81474478 19.55314531 23.99068874 O 22.53579368 24.98271460 24.72933824 N 23.07100979 27.23147296 21.81010336 N 23.17088823 21.40734802 21.96558417 C 23.17620621 17.22044345 24.64059770 C 23.19660680 23.68612616 22.23613659 H 23.22841688 22.56450374 19.35215584 H 23.38642214 16.92464657 25.68258441 N 23.51434009 22.62530409 21.43957349 N 23.50375268 24.94627777 21.79740497 H 23.78479381 19.43217185 23.48430081 C 24.03796064 22.68851708 20.08750734 H 24.11211213 27.57516902 19.99372896 H 24.12862964 17.39734701 24.12483141 C 24.29521035 27.54203534 21.08140951 H 24.51229821 23.66618919 19.95050677 H 24.66682064 28.52268455 21.40877653 H 24.76647039 21.87872490 19.96080521 H 25.04236838 26.76787103 21.28722075 23 Lattice="28.82091996 0.0 0.0 0.0 28.82091996 0.0 0.0 0.0 28.82091996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-392.06868833 molecule_idx=88 crystal_idx=77 pbc="F F F" O 11.04088745 15.36254474 -15.92556962 O 11.26737310 14.70904257 -13.74288975 C 11.70406061 15.26830885 -14.92340526 H 11.94766080 15.53769897 -11.96497904 C 12.29284161 14.83136788 -12.73333749 H 12.46241824 13.84068463 -12.29142852 O 13.00231606 15.72399128 -14.79554864 C 13.53261077 15.35681252 -13.50252327 H 13.94911922 16.26318507 -13.04182532 O 14.15086995 13.18740670 -14.38196941 C 14.63636277 14.30556696 -13.62364893 H 14.88283000 13.97621412 -12.58978407 H 15.06877544 11.78504280 -15.59263669 C 15.32053922 12.42621847 -14.74016136 H 15.65602039 11.80817842 -13.88526897 O 15.83308239 15.75182813 -15.28597220 O 15.86660602 15.82596816 -17.57860919 C 15.97187636 14.72674067 -14.28489486 C 15.98394291 15.21163451 -16.55041079 O 16.31648607 13.87434940 -16.46272884 C 16.39639936 13.45949656 -15.08068773 H 16.71057524 15.06904332 -13.54908269 H 17.41852636 13.11085553 -14.88481762 30 Lattice="32.08550184 0.0 0.0 0.0 32.08550184 0.0 0.0 0.0 32.08550184" Properties=species:S:1:pos:R:3 dft_energy_ryd=-228.94463728 molecule_idx=89 crystal_idx=78 pbc="F F F" H 13.46609596 17.97218991 -14.99316229 H 13.90454339 17.98825215 -17.63611828 H 14.07732044 19.60215863 -15.46952506 C 14.29473302 18.52334159 -15.45817232 C 14.67778215 17.96883752 -16.85856806 H 14.73796141 15.27911457 -18.15775960 C 15.19189238 16.59479941 -16.47547951 C 15.19922422 15.37681696 -17.17242102 H 15.34320241 12.37829084 -17.64465637 H 15.62360527 19.82327128 -17.56354995 C 15.67172603 18.18651259 -14.82166801 C 15.79461949 14.29897232 -16.52888161 C 15.79551555 16.72506051 -15.21000044 H 15.80397638 18.41198678 -13.75692005 O 15.84177844 12.20529144 -15.58847809 C 15.93775831 18.84486075 -17.17326438 C 16.01574435 12.82438817 -16.90543154 C 16.37120886 14.42059595 -15.24952873 C 16.40731944 15.63368256 -14.57146928 H 16.58362453 18.36924804 -17.92225817 C 16.62661249 18.98764667 -15.77476064 H 16.67084821 20.04066910 -15.46208591 H 16.86051829 15.72990383 -13.58250112 C 16.88098205 13.00317174 -14.93086191 H 16.98368582 12.71829409 -13.87936216 C 17.53890053 12.64329070 -17.10277425 H 17.64680253 18.58323243 -15.76100807 H 18.03848015 12.54248828 -18.06317029 C 18.07299454 12.74860341 -15.87955173 H 19.11950733 12.75399177 -15.58557495 4 Lattice="10.002991320000001 0.0 0.0 0.0 10.002991320000001 0.0 0.0 0.0 10.002991320000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-85.47958078 molecule_idx=90 crystal_idx=79 pbc="F F F" H 4.16943597 4.26037578 -4.46494252 O 4.24854370 5.16241720 -4.84048790 O 5.71225561 5.30174745 -4.86365192 H 5.86976473 5.27545956 -5.83091766 10 Lattice="16.39286964 0.0 0.0 0.0 16.39286964 0.0 0.0 0.0 16.39286964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-140.24249981 molecule_idx=91 crystal_idx=79 pbc="F F F" H 6.87499852 8.53228550 -7.44712627 O 7.83702917 5.90343924 -7.55646344 C 7.94645211 8.33385208 -7.59319644 H 7.96513783 10.19493695 -8.54091015 C 8.04822050 6.92014119 -8.19687786 H 8.41340674 8.31471374 -6.59784657 O 8.36948321 6.92470113 -9.51757404 H 8.50022993 7.89805307 -9.72168040 N 8.51632234 9.33795661 -8.51597422 H 9.47233469 9.58353550 -8.25596559 13 Lattice="22.59281808 0.0 0.0 0.0 22.59281808 0.0 0.0 0.0 22.59281808" Properties=species:S:1:pos:R:3 dft_energy_ryd=-195.68699924 molecule_idx=92 crystal_idx=80 pbc="F F F" H 9.15297790 10.16611787 -10.65630725 N 9.98101022 10.59001032 -13.25190868 C 10.10901701 10.67489249 -10.77255226 H 10.49763118 10.90594373 -8.66949425 C 10.61044398 10.92759550 -12.06208373 N 10.61145684 10.91947961 -14.30775487 C 10.86235184 11.08592335 -9.68052405 C 11.86198863 11.58450693 -12.24679436 C 12.10612630 11.73337370 -9.86181780 S 12.13966579 11.72625456 -13.93435485 C 12.61948776 11.98624879 -11.13101380 H 12.68105982 12.03775843 -8.98661483 H 13.58266317 12.47777511 -11.25465967 24 Lattice="31.488352560000003 0.0 0.0 0.0 31.488352560000003 0.0 0.0 0.0 31.488352560000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-354.02311451 molecule_idx=93 crystal_idx=81 pbc="F F F" H 12.50773232 16.24072440 -12.99829009 H 12.61075538 14.55163670 -13.32344311 N 13.06692169 15.39336625 -12.98288611 H 14.54017186 17.35406433 -12.48035956 C 14.40222182 15.48794401 -13.31658106 N 14.99621648 16.70508827 -13.11374962 N 14.97284026 14.39977177 -13.79945838 H 15.20994686 14.60473329 -18.93267137 H 15.29831886 13.57386486 -16.66787757 H 15.71059548 16.54462052 -20.30030516 C 15.77122936 15.08892294 -18.13099086 H 16.02124288 16.66369523 -13.07745633 C 15.81838064 14.51072729 -16.86744940 N 16.45443688 16.84079892 -19.67584562 C 16.45121008 16.29955148 -18.39361528 S 16.56694179 14.39894446 -14.21947781 C 16.54016494 15.13623114 -15.83911850 H 16.69355879 17.82402531 -19.75634242 O 16.95901863 13.00701013 -14.34110058 C 17.17241566 16.91576453 -17.35093312 C 17.21351980 16.33883997 -16.08252065 O 17.36788903 15.29015030 -13.35651737 H 17.70526816 17.84882179 -17.54416138 H 17.77642699 16.80812674 -15.27627347 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=94 crystal_idx=81 pbc="F F F" H 4.50081329 4.97505941 -5.61825367 H 5.15647402 4.89618579 -4.22752498 O 5.34271270 5.12875481 -5.15422136 22 Lattice="32.56119972 0.0 0.0 0.0 32.56119972 0.0 0.0 0.0 32.56119972" Properties=species:S:1:pos:R:3 dft_energy_ryd=-263.96357982 molecule_idx=95 crystal_idx=82 pbc="F F F" H 13.98243017 17.47115384 -17.04201320 H 14.41128378 14.94272283 -17.88562746 H 14.75582000 12.66149352 -16.96234891 C 14.86799606 14.81484561 -16.90250750 C 15.07072135 13.53300033 -16.38723644 C 15.02126121 17.33878528 -16.70441902 C 15.25489261 15.94908588 -16.16830422 H 15.24172701 18.09587956 -15.93988468 C 15.67013272 13.36609231 -15.13082693 H 15.81945482 12.36483367 -14.72526249 C 15.87433982 15.77391505 -14.92072798 C 16.07558168 14.48802922 -14.40212700 S 16.00189692 17.72010052 -18.21200666 H 16.19789324 16.65323443 -14.36150679 H 16.54589972 14.36574067 -13.42559612 C 17.68661429 17.47138021 -17.54811623 H 17.70495316 16.52935184 -16.98311456 O 17.65912978 18.76153826 -15.48547229 C 18.05043345 18.62068052 -16.64045537 H 18.35705325 17.41468020 -18.41300651 O 18.86172597 19.53472433 -17.26736324 H 19.01611402 20.25608712 -16.61943163 22 Lattice="32.56119972 0.0 0.0 0.0 32.56119972 0.0 0.0 0.0 32.56119972" Properties=species:S:1:pos:R:3 dft_energy_ryd=-263.96357982 molecule_idx=96 crystal_idx=82 pbc="F F F" H 13.98243017 15.08587845 -17.04201320 H 14.41128378 17.61430946 -17.88562746 H 14.75582000 19.89553877 -16.96234891 C 14.86799606 17.74218668 -16.90250750 C 15.07072135 19.02403196 -16.38723644 C 15.02126121 15.21824701 -16.70441902 C 15.25489261 16.60794641 -16.16830422 H 15.24172701 14.46115273 -15.93988468 C 15.67013272 19.19093998 -15.13082693 H 15.81945482 20.19219862 -14.72526249 C 15.87433982 16.78311724 -14.92072798 C 16.07558168 18.06900307 -14.40212700 S 16.00189692 14.83693177 -18.21200666 H 16.19789324 15.90379786 -14.36150679 H 16.54589972 18.19129162 -13.42559612 C 17.68661429 15.08565208 -17.54811623 H 17.70495316 16.02768045 -16.98311456 O 17.65912978 13.79549403 -15.48547229 C 18.05043345 13.93635177 -16.64045537 H 18.35705325 15.14235209 -18.41300651 O 18.86172597 13.02230796 -17.26736324 H 19.01611402 12.30094517 -16.61943163 14 Lattice="19.2943674 0.0 0.0 0.0 19.2943674 0.0 0.0 0.0 19.2943674" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.77724358 molecule_idx=97 crystal_idx=83 pbc="F F F" H 7.06242798 10.76441573 -9.20090302 C 8.14054872 10.56985836 -9.24542722 S 8.46189353 9.05883661 -8.27505249 S 8.59486553 10.42577940 -11.00743460 H 8.67533718 11.42274144 -8.79904529 H 9.29450306 7.87427850 -10.63004193 O 10.27908905 7.76763547 -10.57398835 C 10.29406532 9.01206645 -8.55029387 C 10.40415004 10.12848801 -10.72759584 H 10.64530933 8.11271998 -8.03198365 N 10.73955527 8.95543469 -9.93558298 H 10.74759141 9.90617356 -8.09696175 H 10.84549729 10.01625456 -11.72428171 H 10.83450933 11.00466024 -10.22075043 21 Lattice="24.83868996 0.0 0.0 0.0 24.83868996 0.0 0.0 0.0 24.83868996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.36213757 molecule_idx=98 crystal_idx=84 pbc="F F F" H 10.51188607 13.07724163 -13.71762498 H 10.59599991 11.56264176 -14.70093411 H 10.66062640 12.65423184 -11.18032089 H 10.83567562 10.50878281 -12.51762985 C 11.10946921 12.18726445 -13.95482120 C 11.49245435 11.36553285 -12.71051754 C 11.64626734 12.22104008 -11.44321231 H 12.34782336 11.84697305 -9.63464754 H 11.47142593 14.95658864 -11.62283316 O 12.03566182 14.52190697 -12.28769958 O 12.09867975 11.31641862 -10.41382286 O 12.38989750 12.60765705 -14.50264226 C 12.65908615 13.38223403 -11.65749809 O 12.79210165 10.84120196 -13.09618574 H 13.07430274 13.67129569 -10.67312603 C 13.39681393 12.00598422 -13.68042037 C 13.85457876 12.93228261 -12.53001318 H 14.35305448 13.82452094 -12.93162572 H 14.24706431 11.68507186 -14.29749772 H 14.38339506 11.37858550 -11.48951823 O 14.81643275 12.22524051 -11.73010570 25 Lattice="28.065645720000003 0.0 0.0 0.0 28.065645720000003 0.0 0.0 0.0 28.065645720000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-320.20545797 molecule_idx=99 crystal_idx=85 pbc="F F F" O 11.03645661 11.26202029 -15.02538401 H 11.98696652 16.48416293 -14.08778300 O 11.91738520 11.68060941 -12.97186097 H 12.36063602 13.73212533 -15.13959095 C 11.85738992 11.83175898 -14.32329810 O 12.63889833 15.86739876 -14.46392920 C 12.90223314 12.81709804 -14.86702960 H 12.69609346 12.26208700 -12.71170005 H 13.12609860 15.27031507 -12.50807290 H 13.34265558 12.39582739 -15.78423875 C 13.62091432 15.58257408 -13.44395913 N 13.89915444 13.12858950 -13.82196091 H 14.27646185 14.84542435 -15.99953122 H 14.63955758 12.42340362 -13.86333204 H 14.23024353 16.48555761 -13.24917366 C 14.56307371 14.45026382 -13.88513012 H 14.85487091 14.85070861 -11.18451041 C 15.11597657 14.74765448 -15.29472126 O 15.38977670 14.11613881 -11.53459910 H 15.67466591 15.70145324 -15.28239692 C 15.75279917 14.42293349 -12.88923160 H 16.16813986 13.72390619 -16.61541509 O 15.97757779 13.64801826 -15.66458560 H 16.27766502 15.39379357 -12.95120842 H 16.45416038 13.63602816 -13.19720803 47 Lattice="39.61093752 0.0 0.0 0.0 39.61093752 0.0 0.0 0.0 39.61093752" Properties=species:S:1:pos:R:3 dft_energy_ryd=-351.90835665 molecule_idx=100 crystal_idx=86 pbc="F F F" H 15.62129043 22.21902945 -18.13920703 H 15.81430288 22.02337442 -20.52377382 C 16.70704611 22.08720913 -18.02669516 H 16.90155768 21.56326931 -17.07919694 C 16.90505198 21.93399016 -20.41909522 H 17.11713343 18.92989373 -18.52649861 H 17.17741763 23.09548574 -17.96868418 N 17.22061832 21.29410682 -19.14245461 H 17.34851883 22.95459949 -20.49748822 H 17.29179752 21.32177002 -21.24507598 H 17.43693407 17.30444209 -19.16407944 C 17.91092194 18.24374350 -18.84758904 H 18.53324306 16.96353603 -17.16969561 H 18.56906648 16.99132927 -21.16815800 C 18.67588687 21.10029531 -18.99029894 C 18.67607893 18.81184017 -20.02559120 H 18.68456849 18.68896421 -16.81466862 H 18.85090440 20.71836385 -17.97030290 C 18.85627600 17.92763918 -17.58910877 C 19.05728348 17.96327744 -21.07055049 H 19.39573737 23.13519446 -21.42093793 H 19.21630145 22.06485272 -19.06742891 C 19.24114285 20.10831985 -19.98289815 C 20.17546065 18.25313660 -21.85273308 C 20.44338936 22.98781870 -21.71721067 C 20.32223253 17.91482325 -17.95955533 H 20.29750194 15.97166042 -18.90548170 C 20.38867021 20.38660747 -20.76188960 H 20.49089970 22.55622710 -22.72498078 H 20.55137566 17.50551109 -22.55308522 H 20.96703267 23.95297757 -21.70629473 H 20.78514013 19.81541308 -17.04416865 C 20.84941153 16.90581068 -18.78294174 C 20.95107622 19.39208735 -21.60109068 C 21.11923019 19.05043872 -17.74763870 S 21.30363445 21.91414950 -20.51983587 C 21.96645933 17.15223877 -19.58274591 C 22.23811580 19.29787323 -18.54765811 H 22.27326791 16.40653134 -20.31894348 C 22.41335278 19.38135230 -21.98554812 H 22.55303099 18.69840115 -22.83514182 C 22.58960079 18.41185847 -19.57819077 H 22.75549702 20.25524025 -18.46271471 H 22.74910879 20.38037202 -22.29098132 C 23.36519209 18.89687216 -20.78071262 H 24.01532465 18.10268586 -21.17511415 H 24.00422341 19.74269547 -20.49317368 23 Lattice="31.064040000000002 0.0 0.0 0.0 31.064040000000002 0.0 0.0 0.0 31.064040000000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-369.59703415 molecule_idx=101 crystal_idx=87 pbc="F F F" H 13.72666095 14.97657067 -19.35683814 H 13.69219042 16.59515162 -18.65154986 N 13.98128015 15.62320610 -18.61956849 H 14.31313008 13.72842243 -14.12844317 C 14.77543640 15.21221648 -17.60388105 N 14.92661144 17.55313201 -16.61828183 N 15.12497213 13.93136769 -17.51109741 C 15.14371988 16.18324832 -16.60243391 C 15.38149775 13.87346128 -13.90259962 C 15.36061342 17.96998672 -15.44125950 H 15.36108289 18.99528380 -15.08319518 H 15.48086274 14.51738941 -13.01887084 C 15.70872170 15.78761239 -15.39830663 H 15.74495286 16.77771154 -12.54544163 H 15.84784955 12.90566940 -13.69700140 N 15.85332387 16.93837758 -14.65387802 N 16.09832754 14.50843200 -15.03064316 O 16.14795390 12.16575138 -16.04768381 S 16.33199347 13.53494059 -16.48104127 C 16.46422756 17.03771164 -13.33527558 H 16.81361397 18.06496612 -13.18138731 H 17.31783262 16.34887938 -13.28974613 O 17.60901566 13.97638245 -17.00744715 23 Lattice="31.064040000000002 0.0 0.0 0.0 31.064040000000002 0.0 0.0 0.0 31.064040000000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-369.59703415 molecule_idx=102 crystal_idx=87 pbc="F F F" H 13.72666095 16.08480942 11.70454195 H 13.69219042 14.46622847 12.40983023 N 13.98128015 15.43817399 12.44181160 H 14.31313008 17.33295766 16.93293692 C 14.77543640 15.84916361 13.45749904 N 14.92661144 13.50824808 14.44309826 N 15.12497213 17.13001240 13.55028268 C 15.14371988 14.87813177 14.45894618 C 15.38149775 17.18791881 17.15878047 C 15.36061342 13.09139337 15.62012059 H 15.36108289 12.06609629 15.97818491 H 15.48086274 16.54399068 18.04250925 C 15.70872170 15.27376770 15.66307346 H 15.74495286 14.28366855 18.51593846 H 15.84784955 18.15571069 17.36437869 N 15.85332387 14.12300251 16.40750207 N 16.09832754 16.55294809 16.03073693 O 16.14795390 18.89562871 15.01369628 S 16.33199347 17.52643950 14.58033882 C 16.46422756 14.02366845 17.72610451 H 16.81361397 12.99641397 17.87999278 H 17.31783262 14.71250071 17.77163396 O 17.60901566 17.08499764 14.05393294 19 Lattice="27.430129439999998 0.0 0.0 0.0 27.430129439999998 0.0 0.0 0.0 27.430129439999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-290.4444335 molecule_idx=103 crystal_idx=88 pbc="F F F" H 11.97012240 13.60517652 -13.38307982 H 11.90895626 12.34467336 -15.44332628 O 12.30669313 15.56759897 -12.26421512 C 12.87435440 13.04061622 -13.62584080 H 12.44571609 11.01085926 -14.39732619 C 12.70355923 12.01168266 -14.76285856 H 13.22436444 12.57028891 -12.69171197 S 13.69684520 15.95787044 -12.46743069 C 13.97993136 13.96377541 -14.11999866 H 13.94808838 11.89740403 -16.58963238 C 14.05836730 12.02673351 -15.50423807 O 14.05326240 17.34113842 -12.68960385 H 14.26845895 14.54598384 -10.79238846 N 14.43473600 15.11222734 -13.69104466 N 14.48776622 15.50896788 -11.05608667 N 14.56580849 13.36307666 -15.19117800 H 14.74101033 11.24559224 -15.12716920 H 15.38918962 13.77373414 -15.62228332 H 15.49546619 15.66529671 -11.13328366 19 Lattice="27.430129439999998 0.0 0.0 0.0 27.430129439999998 0.0 0.0 0.0 27.430129439999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-290.4444335 molecule_idx=104 crystal_idx=88 pbc="F F F" H 11.97012240 13.82142311 -13.38307982 H 11.90895626 15.08192627 -15.44332628 O 12.30669313 11.85900066 -12.26421512 C 12.87435440 14.38598341 -13.62584080 H 12.44571609 16.41574037 -14.39732619 C 12.70355923 15.41491697 -14.76285856 H 13.22436444 14.85631072 -12.69171197 S 13.69684520 11.46872919 -12.46743069 C 13.97993136 13.46282422 -14.11999866 H 13.94808838 15.52919560 -16.58963238 C 14.05836730 15.39986612 -15.50423807 H 14.26845895 12.88061579 -10.79238846 O 14.05326240 10.08546121 -12.68960385 N 14.43473600 12.31437229 -13.69104466 N 14.48776622 11.91763175 -11.05608667 N 14.56580849 14.06352297 -15.19117800 H 14.74101033 16.18100739 -15.12716920 H 15.38918962 13.65286549 -15.62228332 H 15.49546619 11.76130292 -11.13328366 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=105 crystal_idx=89 pbc="F F F" H 4.77187064 4.38389627 -5.44768314 H 4.84251809 5.56999703 -4.46869782 O 5.38561126 5.04610671 -5.08361905 16 Lattice="25.74595044 0.0 0.0 0.0 25.74595044 0.0 0.0 0.0 25.74595044" Properties=species:S:1:pos:R:3 dft_energy_ryd=-299.38714228 molecule_idx=106 crystal_idx=89 pbc="F F F" O 11.32226497 14.79414015 -11.31017719 H 11.92915489 15.55633705 -13.64689974 C 11.98876951 14.13426043 -12.12019698 H 12.00473249 12.11361947 -10.01339362 N 12.30626169 14.63749815 -13.41616714 N 12.47803252 11.93401900 -10.89439138 C 12.54010192 12.82090600 -11.95589748 C 13.01153036 14.01235346 -14.44267172 C 13.14955119 10.80788424 -11.27835571 C 13.26953727 12.13785814 -12.93030540 O 13.20530785 14.49356058 -15.57420051 H 13.25784582 9.94525461 -10.62813107 N 13.51317734 12.75311063 -14.13219657 N 13.65021351 10.89277337 -12.51708786 H 14.09288681 12.77368922 -15.87959143 O 14.17720896 12.08931262 -15.15691330 30 Lattice="33.96384432 0.0 0.0 0.0 33.96384432 0.0 0.0 0.0 33.96384432" Properties=species:S:1:pos:R:3 dft_energy_ryd=-548.28973903 molecule_idx=107 crystal_idx=90 pbc="F F F" O 12.99699239 18.09821543 -17.24357546 N 14.02490665 18.27380902 -16.58603066 O 14.11520430 18.31612916 -15.35786977 H 14.73547322 16.51505362 -18.39525095 O 15.26684938 19.22673714 -19.64342893 O 14.68989835 20.56237827 -17.98559773 N 15.06002945 19.48218215 -18.45529738 C 15.34616630 18.37390792 -17.41813631 C 15.63947003 17.00270160 -18.01204154 H 15.59271360 15.84011641 -16.17129175 H 16.24249464 19.36833800 -15.70642096 H 16.32966544 17.15484804 -18.85469542 C 16.33884671 16.26386455 -16.85369691 C 16.55253431 18.74147226 -16.54839434 H 17.07956355 17.24806918 -15.03488603 H 17.09755945 14.17511851 -16.92848734 C 17.15922822 17.38186853 -16.11972881 H 17.25747413 19.31973575 -17.16353792 C 17.34976469 15.17592330 -17.29177169 H 17.43705147 15.12506880 -18.38670752 O 18.00858124 14.63721798 -14.67539571 C 18.61334609 17.15146582 -16.57682413 C 18.70006987 15.63547455 -16.72851848 H 18.78493865 17.58452369 -17.57327818 N 18.98569768 15.02944177 -15.31901262 H 19.37863290 17.55210805 -15.90141953 O 19.92718760 13.91734778 -17.76325146 N 19.86748745 15.14125165 -17.60903337 O 20.15485957 15.06698359 -14.93367875 O 20.61383532 15.98517019 -18.10926295 7 Lattice="17.43571116 0.0 0.0 0.0 17.43571116 0.0 0.0 0.0 17.43571116" Properties=species:S:1:pos:R:3 dft_energy_ryd=-69.06692335 molecule_idx=108 crystal_idx=91 pbc="F F F" H 7.12849000 8.93290443 -8.66978974 H 8.08914086 7.75358819 -7.60455503 C 8.08058442 8.43488508 -8.46102434 O 8.78847711 7.94880907 -9.63222399 H 9.31442530 10.02732557 -9.41217501 C 9.34319659 9.06669203 -8.88862365 H 10.26509759 8.84520751 -8.34102008 26 Lattice="36.5772456 0.0 0.0 0.0 36.5772456 0.0 0.0 0.0 36.5772456" Properties=species:S:1:pos:R:3 dft_energy_ryd=-405.17626114 molecule_idx=109 crystal_idx=92 pbc="F F F" H 14.83479685 21.46116006 -19.20742121 H 15.11394094 19.72013143 -17.47808069 C 15.73730504 20.85082654 -19.20106238 C 15.89118447 19.87390307 -18.22860656 S 16.34071895 17.49380167 -15.90824120 H 16.60885289 21.84404100 -20.95378662 C 16.72979854 21.07180324 -20.19313933 C 17.05353685 19.05090209 -18.19052201 O 17.43211417 15.45601872 -14.47723061 C 17.32591256 18.02421758 -17.26023620 C 17.57806627 16.20696495 -15.42933063 C 17.86720337 20.28507517 -20.18272258 C 18.04614518 19.27781490 -19.20202439 C 18.52477076 17.29308702 -17.36889662 C 18.70368045 16.28586121 -16.38823910 C 18.99287876 20.36392330 -21.14141580 C 19.24500400 18.54669877 -19.31069550 O 19.13885724 21.11501881 -22.09376845 C 19.51737816 17.52002057 -18.38040577 C 19.84114313 15.49908276 -16.37777463 H 19.96205875 14.72688002 -15.61715334 S 20.23019622 19.07709996 -20.66269241 C 20.67973825 16.69699199 -18.34230779 C 20.83360233 15.72011229 -17.36987578 H 21.45698117 16.85079804 -19.09284963 H 21.73612464 15.10975460 -17.36351070 15 Lattice="25.33460328 0.0 0.0 0.0 25.33460328 0.0 0.0 0.0 25.33460328" Properties=species:S:1:pos:R:3 dft_energy_ryd=-358.42447344 molecule_idx=110 crystal_idx=93 pbc="F F F" H 9.96355536 12.93420170 -11.92173988 H 10.72969891 13.87709750 -13.22538619 C 10.85958252 13.01575161 -12.54973065 S 10.97941903 11.48611710 -13.54258219 N 11.90961467 13.75946629 -10.46673250 C 12.06904516 13.21871997 -11.66780094 H 12.41289877 12.75820442 -15.01991006 C 12.56824200 11.89704144 -14.34990850 H 12.86285010 11.03535691 -14.96279215 S 13.28350856 13.95297801 -9.59267314 C 13.36931979 12.82798582 -12.10662344 C 13.64061050 12.18794613 -13.33858706 S 14.71705753 13.07892969 -11.06878641 N 14.90627829 11.81443215 -13.57295425 O 15.72149589 12.14894837 -12.60696981 12 Lattice="20.15553456 0.0 0.0 0.0 20.15553456 0.0 0.0 0.0 20.15553456" Properties=species:S:1:pos:R:3 dft_energy_ryd=-109.08780269 molecule_idx=111 crystal_idx=94 pbc="F F F" H 7.96473301 11.31143722 -9.29785884 H 8.59081619 11.81587686 -10.89049575 C 8.87615764 11.54084533 -9.86609480 H 9.35129109 12.41402317 -9.39466707 C 9.80139142 10.36783436 -9.86033581 H 10.15800172 10.14196822 -11.95509112 N 10.24655212 9.72300936 -8.78625223 N 10.33493454 9.82488020 -11.00748836 C 11.09739620 8.73942807 -9.26291939 C 11.17132053 8.78164374 -10.63760381 H 11.60564522 8.05938770 -8.58688100 H 11.71444625 8.19235164 -11.36699781 46 Lattice="34.55395524 0.0 0.0 0.0 34.55395524 0.0 0.0 0.0 34.55395524" Properties=species:S:1:pos:R:3 dft_energy_ryd=-430.37421447 molecule_idx=112 crystal_idx=95 pbc="F F F" H 13.13294380 17.44094104 -17.19384657 H 13.22062719 15.66633090 -17.13088297 H 13.47096077 19.04696756 -18.73734315 H 13.66955297 16.63444986 -15.69824600 C 13.70389782 16.59443289 -16.79585223 H 14.33962003 19.31951303 -16.63286428 C 14.56597178 18.93249507 -18.76075779 O 14.73091020 17.50733332 -20.70121791 C 14.81669232 17.61666801 -19.48693978 H 14.92488933 19.70814029 -19.44810459 C 15.15613317 19.10474783 -17.33388943 O 15.15859051 16.50733455 -18.75208151 C 15.16338540 16.60052717 -17.27196883 H 15.38332726 15.00232684 -15.83468159 H 15.61034085 14.51634333 -17.51933235 H 15.81625216 19.98137692 -17.31406011 C 15.83625692 15.30838222 -16.79067886 H 15.87840190 17.84612982 -15.73240456 C 15.92272254 17.86329518 -16.83124254 H 17.17365441 19.18514790 -18.94074572 C 17.32497693 15.38410791 -16.57806813 H 17.36680642 17.46482575 -19.34361490 H 17.37929811 19.27540450 -15.45768263 C 17.45636610 17.92442620 -17.18711624 C 17.70554417 18.26289873 -18.67437870 O 17.79546741 16.17189417 -15.44430900 H 17.84280784 14.42130100 -16.66122424 C 18.06205001 19.06771717 -16.29362988 H 18.12478573 19.99134996 -16.88780198 C 18.13830487 16.59878806 -16.81057328 H 18.77056715 18.43853799 -18.85811264 H 19.09841100 14.61214116 -18.50210000 H 19.11824634 16.16856666 -19.36936913 H 19.38458768 17.90777067 -15.01385790 C 19.44530756 18.78822911 -15.66870750 C 19.60621214 16.30988073 -17.24414164 C 19.61359554 15.57613254 -18.59304423 H 19.74928754 19.64908067 -15.06210084 H 19.85568621 14.53679520 -16.00139991 C 20.36118828 15.49132616 -16.19363949 H 20.43383342 16.02876097 -15.24146329 O 20.43406611 17.50366025 -17.53570838 C 20.51407629 18.60804153 -16.72187222 H 20.65323150 15.39731382 -18.89593942 H 21.36859164 15.28581822 -16.57606256 O 21.39443280 19.42520742 -16.94980130 23 Lattice="38.52194976 0.0 0.0 0.0 38.52194976 0.0 0.0 0.0 38.52194976" Properties=species:S:1:pos:R:3 dft_energy_ryd=-311.47227399 molecule_idx=113 crystal_idx=96 pbc="F F F" H 17.86854501 20.43688692 -24.88903449 H 17.76096802 18.84060221 -24.32131219 N 17.62342799 19.82741207 -24.11287869 H 18.16911659 22.33581023 -22.94775121 C 18.13922086 20.17940653 -22.87762012 N 18.35141834 21.46089301 -22.46872030 N 18.43425407 19.32457652 -21.89700608 N 18.79083692 21.47845981 -21.16134176 C 18.81559141 20.16713381 -20.88424856 O 18.68378658 17.49027661 -19.57839075 H 19.19269477 16.41831276 -17.38055068 N 19.23999232 19.75706679 -19.62682136 C 19.14431971 18.50698711 -19.04857794 H 19.61782025 20.48379496 -19.01240312 C 19.62285928 17.29654277 -16.90207265 C 19.68055809 18.49227991 -17.62866135 H 20.08429845 16.37483955 -14.99943763 C 20.11550987 17.28731724 -15.59674823 N 20.18660741 19.64100726 -17.12839799 C 20.64810472 18.46809233 -15.06914639 C 20.66094880 19.61678179 -15.87001519 H 21.04758562 18.50316592 -14.05574737 H 21.06685550 20.55767441 -15.48843651 15 Lattice="23.61994236 0.0 0.0 0.0 23.61994236 0.0 0.0 0.0 23.61994236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.3544391 molecule_idx=114 crystal_idx=97 pbc="F F F" O 9.02611166 12.69364454 -13.05438281 H 9.63545896 10.20882505 -12.28414012 N 10.05422349 12.95877019 -12.43895736 H 10.29358513 10.67866760 -13.86603665 C 10.53527260 10.56800374 -12.80156899 N 10.89773677 11.88591229 -12.26847029 H 11.37801682 9.89176365 -12.64712298 H 11.53109140 14.09939158 -11.27790878 C 12.09275669 12.15770737 -11.56078501 N 12.25005007 13.40448126 -11.09839971 N 12.89932382 11.10457780 -11.44458387 H 13.14523477 13.57878021 -10.63100466 N 14.11792187 11.27018636 -10.77089044 O 14.50580947 12.39835598 -10.35379233 O 14.77180677 10.23533264 -10.63635639 15 Lattice="24.221272319999997 0.0 0.0 0.0 24.221272319999997 0.0 0.0 0.0 24.221272319999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-170.97367382 molecule_idx=115 crystal_idx=98 pbc="F F F" H 9.31809707 11.84803805 -12.26519148 H 9.85566580 12.40177592 -13.74485709 H 10.02455188 10.79139412 -13.34361698 N 10.07170569 11.74853133 -12.96426341 H 10.80243718 13.77536356 -11.30300691 C 11.41013590 11.96520740 -12.35470280 C 11.62275370 13.09431994 -11.54790237 H 12.27524419 10.22418594 -13.33470363 C 12.45449657 11.08940253 -12.68776412 C 12.89420976 13.32591416 -11.04887898 H 13.07691507 14.18748622 -10.40713561 C 13.72143201 11.32844475 -12.17962990 C 14.01233757 12.45995226 -11.33455743 H 14.53848366 10.64723733 -12.41429056 S 15.56519128 12.75640388 -10.71315604 36 Lattice="39.351206160000004 0.0 0.0 0.0 39.351206160000004 0.0 0.0 0.0 39.351206160000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-531.11998171 molecule_idx=116 crystal_idx=99 pbc="F F F" H 15.34831718 18.06780920 -18.53518053 H 16.00288007 16.89331632 -19.71617636 C 16.23876918 17.49266798 -18.82712307 H 16.50468731 16.81879660 -17.99880174 H 16.74930536 19.87347555 -17.65530129 S 17.00954836 19.47157719 -20.58083289 C 17.39613315 18.45253621 -19.11183426 C 17.67638799 19.31457987 -17.86163892 H 17.70991124 21.69156284 -16.58176448 H 17.85067086 18.62610122 -17.01861973 H 18.22183225 21.63710664 -22.11320646 C 18.71887789 20.14989741 -20.59822096 C 18.70564392 21.22592180 -16.60323823 S 18.82076254 21.44835271 -19.29519928 C 18.83692755 20.34154203 -17.85245477 S 18.84822031 17.48775294 -19.67592333 H 18.86166923 20.09656323 -22.75447328 H 18.82613910 20.61327887 -15.69719034 C 18.95584944 20.83642521 -21.94817092 H 19.47627830 22.00762297 -16.59681878 C 19.73768176 18.95525696 -20.35334810 H 19.96215843 21.27062691 -21.98301923 H 20.13716142 18.66519698 -21.33591764 S 20.50902539 19.54260690 -17.70428915 C 20.97073562 19.23777323 -19.45440303 H 21.42965742 17.15683644 -19.05345905 S 21.93856168 20.75000619 -19.98645421 C 21.94362833 18.04566809 -19.44375950 H 22.29600510 17.85075308 -20.46419833 O 22.23030339 19.36608432 -22.27868138 C 22.55557836 20.34825131 -21.60598195 H 22.80576842 18.26889311 -18.80124632 H 23.32944134 21.62847653 -23.14236183 H 23.54593820 22.29819380 -21.48212742 C 23.55204160 21.38654958 -22.09456317 H 24.55795936 20.94239653 -22.05447717 27 Lattice="35.867429640000005 0.0 0.0 0.0 35.867429640000005 0.0 0.0 0.0 35.867429640000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-374.83156565 molecule_idx=117 crystal_idx=100 pbc="F F F" H 16.10766025 14.71895225 -14.92895755 H 16.42325965 16.89736124 -13.74649691 C 16.51267451 15.57944822 -15.46050164 C 16.69022572 16.80276668 -14.79930142 H 16.75215442 14.53898486 -17.34642186 C 16.86924939 15.47458796 -16.80029115 O 17.16268058 15.78356133 -22.10801367 C 17.21191058 17.90659146 -15.47460923 H 17.34691880 18.83210009 -14.91945678 C 17.39804823 16.58319623 -17.48711081 C 17.57223719 17.83565792 -16.83387135 N 17.65489906 15.38278572 -19.60487745 C 17.78455205 16.45644895 -18.88331441 H 17.86116854 20.42714285 -15.93655843 C 18.12067693 19.00919524 -17.55894434 C 18.22124642 20.27545352 -16.95151560 S 18.26036354 15.78398983 -21.16431809 C 18.39736866 17.63373771 -19.60255561 C 18.56388493 18.89941767 -18.90669674 N 18.71260375 17.41218631 -20.84404396 C 18.76496361 21.36833890 -17.62745889 H 18.81942854 22.33398971 -17.12421426 C 19.12143229 20.00301256 -19.57883792 C 19.23115247 21.23443910 -18.94290320 O 19.45030354 15.00231641 -21.42345300 H 19.45376251 19.86421975 -20.60720250 H 19.66256954 22.08751293 -19.46546899 37 Lattice="45.65366064 0.0 0.0 0.0 45.65366064 0.0 0.0 0.0 45.65366064" Properties=species:S:1:pos:R:3 dft_energy_ryd=-399.45916366 molecule_idx=118 crystal_idx=101 pbc="F F F" H 18.62442694 21.26644745 22.80899354 H 19.69604978 23.51127969 23.14160003 C 19.70759042 21.36042125 22.73709098 H 20.00365186 19.26277272 22.33248977 C 20.29405862 22.62713327 22.92870582 C 20.48796893 20.22939427 22.46929888 C 21.67402232 22.68736038 22.84256349 H 21.81029071 26.13284925 18.89522629 C 21.89192116 20.31192796 22.38122525 H 22.00974792 23.81219424 27.76151457 C 22.45142470 21.56373682 22.57498790 O 22.49536982 23.79233341 23.01073773 H 22.50982201 19.43817755 22.18256160 C 22.53369188 25.34026290 19.08929962 H 22.61961179 24.68092488 17.02964687 H 22.68922031 25.77818647 21.21612886 H 22.74515580 24.66251157 25.51856309 C 22.76556330 23.27043343 27.19234345 C 22.98836154 24.52694582 18.04366729 C 23.01762757 25.15362559 20.38790055 H 23.03272660 21.74040310 28.69603968 C 23.16425778 23.75149778 25.94117053 C 23.34016270 22.10643064 27.71672956 O 23.79058138 21.91495863 22.55709749 C 23.86344230 23.33547477 22.86809749 C 23.92494504 23.51851669 18.29881106 C 23.95635282 24.14562708 20.62102198 C 24.13236704 23.04522168 25.22324825 H 24.28487736 22.89091461 17.48364070 C 24.31593386 21.41741106 26.98672307 C 24.41381043 23.31933926 19.59503222 O 24.55539561 24.03734278 21.89296921 O 24.62106882 23.57149979 24.00952111 C 24.71385516 21.88180970 25.72795974 H 24.77257055 20.51774538 27.39946927 H 25.15076202 22.54995835 19.81895634 H 25.47109518 21.36671163 25.13874861 37 Lattice="43.15541328 0.0 0.0 0.0 43.15541328 0.0 0.0 0.0 43.15541328" Properties=species:S:1:pos:R:3 dft_energy_ryd=-284.72769439 molecule_idx=119 crystal_idx=102 pbc="F F F" H 17.62902706 19.81504485 -23.70269955 H 18.13535383 19.41191120 -21.27306707 H 18.33187614 21.41571140 -23.95430557 H 18.47275560 20.14338167 -26.06704154 C 18.57665805 20.34125242 -23.90157671 N 19.08609835 19.67232647 -21.51755162 C 19.16524935 19.89766279 -25.24991989 H 19.35082884 18.81462856 -25.26114777 H 19.49093628 18.20725437 -19.17764149 C 19.51198186 20.11286058 -22.75195661 H 19.66296164 19.87314615 -18.58433796 H 20.12087934 20.40711921 -25.42819136 C 20.10196761 19.12049497 -19.26126992 C 20.19327122 19.59530658 -20.67579005 N 20.82083665 20.32451668 -22.74391749 H 21.10677777 18.88232998 -18.88799782 C 21.25444837 20.00577668 -21.46224500 H 21.55774183 22.37324645 -19.79316186 H 21.65481645 25.85940527 -21.39219012 H 21.75499420 24.77895377 -19.10436186 H 22.16546939 27.04888180 -20.16400112 C 22.45014465 26.12046678 -20.67984756 N 22.46238774 22.52175015 -20.23100809 C 22.67810873 24.98023248 -19.67083617 C 22.70025678 20.14496895 -21.07577531 H 22.87083068 19.61289294 -20.12318369 C 23.13919475 23.71508735 -20.32963929 C 23.15512850 21.56957472 -20.97016138 H 23.37154781 26.29870063 -21.24924668 H 23.32699343 19.64979151 -21.83210575 H 23.43667624 25.29733419 -18.93718512 N 24.22630046 23.57371536 -21.07985082 C 24.24333372 22.24396781 -21.48842594 H 25.07054982 20.70834677 -22.74671692 C 25.31405607 21.71788585 -22.38930439 H 25.42468653 22.37311234 -23.26538858 H 26.29106371 21.67714982 -21.88314124 22 Lattice="23.33168712 0.0 0.0 0.0 23.33168712 0.0 0.0 0.0 23.33168712" Properties=species:S:1:pos:R:3 dft_energy_ryd=-331.14309374 molecule_idx=120 crystal_idx=103 pbc="F F F" O 9.68307371 10.54889998 -13.48004116 O 9.70942627 9.57239797 -11.14156935 N 10.17293896 12.05824606 -11.48223322 S 10.22018485 10.48846712 -12.13818505 H 10.38502383 12.96344938 -13.39419817 H 10.43071839 11.33477808 -9.49953847 H 10.79618086 14.00350281 -11.98560504 H 10.81871185 13.07175262 -9.75607790 C 10.89109169 12.99874063 -12.42284890 C 10.91645088 12.05629028 -10.16648612 N 11.90128742 10.25062300 -12.25600680 H 12.00719731 11.26568855 -14.12036963 H 12.05105687 9.64233076 -10.22425081 N 12.32053142 12.68245653 -12.57850201 N 12.34630395 11.73658129 -10.31031615 C 12.48500340 11.33052577 -13.13674196 C 12.51026682 10.38988677 -10.88043753 H 12.83738563 13.72306360 -10.81897997 C 12.95407763 12.71423381 -11.24105434 H 13.55946930 11.10985444 -13.22396151 H 13.58414418 10.18078577 -10.99629852 H 14.02371618 12.48168611 -11.35053857 46 Lattice="46.46762316 0.0 0.0 0.0 46.46762316 0.0 0.0 0.0 46.46762316" Properties=species:S:1:pos:R:3 dft_energy_ryd=-403.43355113 molecule_idx=121 crystal_idx=104 pbc="F F F" H 19.55441670 18.94027959 25.13741184 H 19.47930070 17.56818427 23.05133374 C 19.98141416 19.32975859 24.21208473 C 19.93901073 18.55696418 23.04098288 H 20.44836339 24.35377607 20.31636499 C 20.57601902 20.58992864 24.20567275 C 20.49126690 19.06395141 21.85983340 H 20.62135046 21.19627389 25.10949190 H 20.46494419 18.46948973 20.94506283 O 20.70022889 23.85767646 21.11508724 C 21.08623379 20.32794733 21.84748331 C 21.14598292 21.10646724 23.02140129 H 21.50988728 20.72550506 20.92418998 C 21.85259175 22.39484388 23.01455309 N 21.90841558 23.12340640 24.09576060 N 22.06311601 23.51242217 20.79488781 H 22.04810733 24.74296529 25.91508840 C 22.57973490 22.80003604 21.75930063 H 22.59444077 27.22993072 26.71409147 N 22.72798853 24.22965301 23.97709513 C 22.69930443 24.97157448 25.05813816 N 23.47586746 26.07092664 25.16279244 C 23.58488967 26.88620906 26.38186279 N 23.85822806 22.32960254 21.62255827 H 23.95793481 26.96261136 23.30224464 H 23.91649290 28.84093167 25.48783685 H 24.04185932 26.30010752 27.19857704 H 24.25085238 20.57353046 22.75481135 H 24.17878464 22.52786581 19.54319175 H 24.42035681 22.10419786 23.66074399 C 24.46276413 26.44767474 24.13609911 C 24.58717104 21.62372890 22.68602585 C 24.50882530 28.03776987 25.95026552 C 24.70723879 22.70440845 20.49178435 H 24.93265524 25.54236136 23.72705886 H 24.95298750 23.78295168 20.53451358 H 25.06261503 28.46093466 26.79751991 C 25.42030857 27.38041780 24.89445374 H 25.75847637 20.82296995 20.26430133 C 25.94494308 21.81930928 20.69245589 H 25.90281264 28.10879872 24.23059206 C 26.05314355 21.71950646 22.22636821 H 26.20727943 26.79159433 25.38996435 H 26.50875210 22.63625878 22.63001563 H 26.65104230 20.86221778 22.56143009 H 26.84432403 22.23480349 20.21993975 40 Lattice="47.55639924 0.0 0.0 0.0 47.55639924 0.0 0.0 0.0 47.55639924" Properties=species:S:1:pos:R:3 dft_energy_ryd=-661.46489043 molecule_idx=122 crystal_idx=105 pbc="F F F" H 17.36052579 22.87293459 20.73455463 H 18.11679912 25.25776801 23.35488379 C 18.28494524 23.20618816 21.20946145 S 18.41686006 22.86178782 22.93847378 C 18.81555776 24.45305266 23.59078790 H 19.05538639 23.98699391 19.39755267 C 19.23583357 23.80632736 20.46057915 C 19.87211018 24.69353658 24.39438564 H 20.00735202 25.69280106 24.81680567 S 20.77729562 24.35212672 21.09317652 H 21.10846274 24.38591018 18.67393938 S 21.07893807 23.51383611 24.84821738 C 21.68276234 24.48407149 19.59969085 H 21.97301482 25.57740762 25.80115574 C 22.31613429 24.59176236 25.47986947 C 23.01338142 24.69565396 19.54691796 H 23.51756682 24.76239009 18.58052961 C 23.61268717 24.25227286 25.62723283 S 23.97700784 24.99522696 21.00151523 S 24.23715906 22.66418564 25.23588849 H 24.32394525 24.95807469 26.05524082 H 24.83660654 22.87450139 20.17819068 C 24.95749898 23.53714038 21.03730428 C 25.80772084 23.20278218 22.03039639 C 25.96690247 23.03197965 24.75944053 S 26.17394050 24.24489540 23.39592606 H 26.30756655 22.06105201 24.36959791 H 26.34923530 22.25491726 21.97175335 H 26.64640196 20.68258891 26.17875481 O 26.68219611 24.74631816 26.28742734 O 26.82273520 22.58854575 27.05438894 C 26.93827381 23.42127932 25.90079501 C 27.31942383 21.26025593 26.83581584 H 27.36132340 20.77617309 27.81844613 H 27.47123340 26.34751233 27.27980640 C 27.75008547 25.30684300 27.08021591 H 27.97372770 23.32726980 25.49490421 H 27.86694516 24.75825230 28.02620448 H 28.33301690 21.28224306 26.39241064 H 28.69736667 25.27706764 26.51328858 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=123 crystal_idx=106 pbc="F F F" H 4.23098087 4.88145245 -4.83689558 O 5.12481651 4.65298860 -5.14770900 H 5.64420262 5.46555896 -5.01539544 11 Lattice="19.78742304 0.0 0.0 0.0 19.78742304 0.0 0.0 0.0 19.78742304" Properties=species:S:1:pos:R:3 dft_energy_ryd=-181.92107721 molecule_idx=124 crystal_idx=106 pbc="F F F" O 7.78762660 9.54199370 -9.91522409 H 8.58821936 12.22296986 -9.95530698 C 8.88665536 10.10600789 -9.90189185 N 9.23653275 11.44490364 -9.92412947 H 9.91911244 7.72843417 -10.68609277 H 9.90866655 7.72292240 -9.04647793 N 10.16381754 9.49652264 -9.86215087 N 10.39372991 8.11541072 -9.86177112 N 10.60006380 11.67973761 -9.91042782 C 11.12789579 10.47930330 -9.87490887 H 12.19065522 10.26476939 -9.86459352 33 Lattice="38.57905044 0.0 0.0 0.0 38.57905044 0.0 0.0 0.0 38.57905044" Properties=species:S:1:pos:R:3 dft_energy_ryd=-425.03484142 molecule_idx=125 crystal_idx=107 pbc="F F F" O 15.33587254 17.95618980 -19.27576962 H 15.47491082 18.74616184 -21.73554373 H 15.94675889 17.37015515 -16.82200215 C 16.51028589 18.34563611 -19.27503040 C 16.56466216 18.72506241 -21.76119644 C 16.79834186 18.04960933 -16.79408059 H 17.19540384 17.87012180 -14.67392855 C 17.27508264 18.50369270 -20.56847595 C 17.21984481 18.67239765 -17.98145585 H 16.77847379 19.06419215 -23.88916872 C 17.49956424 18.32308193 -15.61836038 C 17.29098668 18.91111996 -22.93902252 N 18.25895522 19.52553267 -18.03730983 N 18.61826470 18.45385127 -20.50922477 C 18.61642410 19.16012546 -15.67647852 C 18.97477643 19.72521725 -16.91591317 H 19.22150496 19.37686702 -14.79661116 C 18.68667104 18.92663193 -22.87781679 C 19.30980927 18.71307347 -21.63333940 H 19.30446857 19.10963048 -23.75715395 C 20.27351611 20.50787665 -16.98347035 O 20.67289735 21.13678229 -15.99566547 N 20.66497437 19.73015217 -19.27214537 C 21.15399064 20.38998784 -18.21372620 C 20.81376717 18.88988712 -21.56940248 C 21.43529350 19.54886365 -20.35313501 O 21.51229173 18.63070838 -22.55731364 C 22.45882525 20.91976099 -18.19768323 H 22.80487908 21.46693447 -17.32129806 C 22.76609416 20.00459849 -20.41216283 C 23.27291596 20.70730708 -19.31477804 H 23.35869227 19.81457714 -21.30688185 H 24.29500140 21.08841474 -19.32865644 9 Lattice="16.80067116 0.0 0.0 0.0 16.80067116 0.0 0.0 0.0 16.80067116" Properties=species:S:1:pos:R:3 dft_energy_ryd=-310.49402749 molecule_idx=126 crystal_idx=108 pbc="F F F" S 6.87168105 9.47224278 -9.57456760 N 7.16593133 8.05821109 -10.21450986 N 7.84397702 10.03846505 -8.46652676 H 8.05336219 7.43470633 -7.31875692 S 8.33779975 7.00208762 -9.70468849 C 8.84190683 7.54573680 -8.07466257 S 9.31525516 9.39681477 -7.94187741 O 9.42429033 9.67196562 -6.49013772 H 9.73892701 6.97290056 -7.80740334 17 Lattice="27.14356764 0.0 0.0 0.0 27.14356764 0.0 0.0 0.0 27.14356764" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.07438458 molecule_idx=127 crystal_idx=109 pbc="F F F" H 10.87291371 12.67844452 -11.40377134 H 11.55870984 11.59185439 -13.56947607 C 11.72889709 13.06175329 -11.95910978 H 12.12052384 14.62074437 -10.52231757 C 12.10354509 12.44570171 -13.16807605 C 12.43656759 14.16191940 -11.45875523 C 13.19714854 12.96801498 -13.84213011 C 13.54563942 14.68672749 -12.14762056 O 13.50097704 11.60967825 -15.89063182 C 13.90806850 14.07167627 -13.33826980 C 13.80559435 12.52841561 -15.14212115 H 14.09929083 15.54556314 -11.76945781 N 14.85663557 13.45298383 -15.32478049 C 15.00307555 14.38793023 -14.29401529 O 15.72548838 13.44397642 -16.39751112 O 15.89808663 15.23926843 -14.29853328 H 16.32922685 14.19573650 -16.16381128 16 Lattice="28.3204026 0.0 0.0 0.0 28.3204026 0.0 0.0 0.0 28.3204026" Properties=species:S:1:pos:R:3 dft_energy_ryd=-395.42204033 molecule_idx=128 crystal_idx=110 pbc="F F F" S 11.07995072 13.15686053 -12.29363862 S 11.62390507 12.73830972 -15.11223418 C 12.05378190 13.50284946 -13.59210803 C 13.23085714 14.32036643 -13.69341749 S 13.16453717 13.57854446 -16.28166531 S 13.87521355 15.19045054 -12.29962297 C 13.87071233 14.41297656 -14.92393786 H 13.80290620 13.04829848 -11.17000012 C 14.58791082 13.78768510 -11.37101011 H 15.08318249 15.48800180 -17.52626589 H 14.95856945 14.20435829 -10.42573145 S 15.34149384 15.32981407 -15.09714666 H 15.42006311 13.33940978 -11.92825141 C 15.79426821 15.01807463 -16.83504995 H 15.87665919 13.94210853 -17.03671541 H 16.77950691 15.48540962 -16.95672259 29 Lattice="44.3083284 0.0 0.0 0.0 44.3083284 0.0 0.0 0.0 44.3083284" Properties=species:S:1:pos:R:3 dft_energy_ryd=-385.93807467 molecule_idx=129 crystal_idx=111 pbc="F F F" O 15.99201212 22.00487222 -19.45424211 H 16.83628494 22.41162827 -21.68506846 N 17.17027079 22.05477937 -19.05359979 O 17.50969589 21.99132769 -17.85657001 C 17.88696258 22.36819283 -21.40661450 C 18.23291654 22.19310422 -20.06081403 H 18.64307650 22.62003408 -23.40870925 C 18.89359959 22.47723896 -22.35651103 C 19.57122253 22.13449420 -19.65475149 H 19.79989080 22.00023280 -18.59969744 C 20.24676090 22.39238677 -21.96434084 C 20.58102896 22.23046286 -20.60267181 H 20.99925453 22.46933181 -23.95866888 N 21.21875896 22.45807652 -22.95127945 H 21.62656863 22.16833890 -20.30979684 N 22.52084184 22.33833344 -22.65611861 O 22.71358647 22.32965386 -24.92600942 N 23.23062562 22.28775806 -23.75280078 C 24.66336869 22.14188347 -23.58396874 H 24.66320911 22.72658275 -21.50438372 H 24.90020026 21.55921934 -25.63982104 C 25.26787894 22.39688899 -22.34570246 C 25.40881362 21.73580056 -24.69447347 C 26.64668854 22.22427861 -22.22332748 C 26.78834684 21.56321739 -24.55150881 H 27.12752959 22.42630304 -21.26612884 H 27.37979136 21.23740581 -25.40696765 C 27.40962174 21.80394710 -23.32154582 H 28.48638979 21.66942287 -23.21910381 25 Lattice="34.16626332 0.0 0.0 0.0 34.16626332 0.0 0.0 0.0 34.16626332" Properties=species:S:1:pos:R:3 dft_energy_ryd=-338.20268153 molecule_idx=130 crystal_idx=112 pbc="F F F" H 14.12336055 15.14970951 -16.71354003 H 15.02365670 15.37762986 -18.24264366 C 15.02366560 14.86153732 -17.27302109 H 14.99404881 13.77917225 -17.45399581 H 15.44661098 14.75226358 -14.50635104 N 15.91427826 17.26827667 -15.21671750 O 16.13440107 18.62386228 -15.43557947 C 16.28165784 15.19973172 -16.46571434 C 16.32904969 14.50314439 -15.10820816 N 16.38007211 16.67748935 -16.31515196 H 16.34380736 13.41952920 -15.27938496 C 16.69462397 18.82774557 -16.70136565 C 16.84610708 17.53599374 -17.25200851 N 16.94606413 20.02396709 -17.15872909 H 17.17590514 14.94212148 -17.05473218 H 17.22768992 14.78564485 -14.54576666 S 17.52722862 17.26604691 -18.81807400 C 17.64508664 20.09273646 -18.35364879 O 17.72319068 21.12534679 -19.02718304 C 18.48941697 18.86309931 -18.82637368 H 18.70176337 19.02230900 -19.89004716 H 19.54664980 18.54985557 -16.94934924 C 19.77737721 18.74858042 -18.00512591 H 20.32458721 19.70128515 -18.06177321 H 20.42076780 17.94398902 -18.38658237 24 Lattice="29.86365564 0.0 0.0 0.0 29.86365564 0.0 0.0 0.0 29.86365564" Properties=species:S:1:pos:R:3 dft_energy_ryd=-406.9685666 molecule_idx=131 crystal_idx=113 pbc="F F F" H 11.95407145 15.94671694 -11.80674078 O 12.20968203 17.06548826 -13.84613430 O 12.72095379 15.51690819 -12.24356693 O 12.44244785 13.50738657 -14.54549788 C 12.87401105 16.11583925 -13.45415161 C 13.52230668 14.04655652 -14.78166279 H 13.66627940 17.06300534 -15.65960809 C 13.98174747 15.45587328 -14.25895189 N 14.27683863 16.27468218 -15.44097847 H 14.38149319 12.74167040 -16.17315514 N 14.53094958 13.54322874 -15.55859347 H 15.12616565 14.60905522 -12.61017438 C 15.15870835 15.77009012 -16.35910080 C 15.30696747 15.26994926 -13.46541785 H 15.61498223 16.25250606 -13.08516427 O 15.47083373 16.28301512 -17.43248747 C 15.69688645 14.40221054 -15.80021140 O 16.27717866 12.74573833 -17.47713730 C 16.37676555 14.68964955 -14.43059725 C 16.60486016 13.71932479 -16.81206493 H 16.78414803 13.74725406 -14.04310298 H 17.20704149 15.38850520 -14.58337059 O 17.82311176 14.31890846 -16.87827489 H 18.32445208 13.85932033 -17.58673741 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=132 crystal_idx=113 pbc="F F F" H 4.49632444 5.52465380 -4.67891382 O 4.91413386 5.00446195 -5.38784161 H 5.58954170 4.47088428 -4.93324457 12 Lattice="19.465510679999998 0.0 0.0 0.0 19.465510679999998 0.0 0.0 0.0 19.465510679999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-132.72104284 molecule_idx=133 crystal_idx=114 pbc="F F F" H 8.14331666 11.59674232 -9.29191454 H 8.33758092 9.71706002 -7.67585893 C 8.84096788 10.78013345 -9.48343301 C 8.93939013 9.74938193 -8.58202306 H 9.55208999 11.62488480 -11.38540984 C 9.62894052 10.80948904 -10.67163017 C 9.84800071 8.63761703 -8.79115560 O 10.02285185 7.65552601 -8.04898471 C 10.49557984 9.77244704 -10.89897104 N 10.59129411 8.74690378 -9.99964069 H 11.13603856 9.70685240 -11.77727633 H 11.23668538 7.97569870 -10.16643866 31 Lattice="32.47737444 0.0 0.0 0.0 32.47737444 0.0 0.0 0.0 32.47737444" Properties=species:S:1:pos:R:3 dft_energy_ryd=-320.97344217 molecule_idx=134 crystal_idx=115 pbc="F F F" O 13.43279473 17.07048340 -15.66178032 H 13.92941413 14.98146437 -15.75557772 H 14.01302311 16.61911601 -17.67966049 C 14.36513503 15.96974860 -15.57518087 C 14.41595860 16.93493408 -16.71157935 O 15.22261652 17.10807465 -13.51805553 O 15.33843853 19.11302739 -15.88884477 C 15.40317239 16.01953791 -14.46694276 H 15.51369749 14.42274201 -12.92894844 C 15.51163865 17.98378789 -16.79022256 H 15.60355194 13.39955583 -17.03154200 H 15.68950120 14.98604460 -18.92779503 H 15.77622133 19.21418825 -18.61890677 C 15.88108817 14.70210564 -13.91993231 C 16.07594570 18.27127550 -18.15491012 C 16.33169468 17.19272231 -14.44084594 C 16.38356227 14.16107866 -17.06282200 C 16.38684145 18.16301964 -15.59022685 C 16.43159731 15.05818490 -18.13283660 C 16.72771070 13.90174562 -14.59730720 C 16.91539136 17.42789694 -18.78787659 H 17.05548072 12.95223458 -14.16714104 C 17.19438653 14.36201776 -15.93629404 H 17.30583152 17.67397334 -19.77858980 C 17.29021373 16.16647721 -18.08750118 H 17.30750946 17.02869907 -13.97176643 H 17.39464184 18.54815800 -15.77652297 C 18.24049112 15.29666221 -16.02772151 C 18.28839769 16.19209550 -17.09825023 H 18.92184311 15.42425036 -15.18547641 H 19.00825595 17.01074494 -17.08498939 16 Lattice="24.532865280000003 0.0 0.0 0.0 24.532865280000003 0.0 0.0 0.0 24.532865280000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-217.01453768 molecule_idx=135 crystal_idx=116 pbc="F F F" H 9.76854744 12.93782537 -10.10468163 H 9.77727768 11.17828987 -10.43605680 S 10.22624215 12.16875608 -13.03889864 C 10.30807997 11.99810292 -9.93761931 H 10.41412837 11.79615731 -8.86322254 C 11.73057630 12.23850742 -12.32272756 S 11.99856219 12.11527232 -10.55701938 H 12.21774374 13.27602502 -14.81299057 H 12.37800722 11.51497837 -14.88367450 C 12.83862389 12.43058238 -14.48482653 N 12.89358698 12.37951811 -13.02068523 H 13.85802292 12.54028722 -14.87158960 C 14.19756269 12.40295493 -12.35044688 H 14.20634408 13.16007939 -11.55177842 H 14.43434744 11.42308788 -11.90450787 H 14.97287464 12.66010304 -13.07980222 26 Lattice="31.29392448 0.0 0.0 0.0 31.29392448 0.0 0.0 0.0 31.29392448" Properties=species:S:1:pos:R:3 dft_energy_ryd=-349.52713109 molecule_idx=136 crystal_idx=117 pbc="F F F" O 13.20352605 15.42473074 -16.73382350 H 13.85743760 17.79814632 -16.44942831 H 14.33452688 13.96652230 -15.06901916 S 14.50225535 15.34049384 -17.37957773 H 14.52186401 18.58769043 -14.16429773 O 14.62354065 15.41873993 -18.82017043 H 14.78198956 11.62132595 -15.81927118 C 14.93783316 17.87155982 -16.27708511 O 15.09016156 16.57112385 -14.33841294 H 15.34286370 18.71963279 -16.84144552 C 15.21634583 17.96348901 -14.73498367 O 15.21412852 13.93835424 -16.97497869 C 15.30462447 13.69387581 -15.51083390 C 15.57983701 12.20988299 -15.34913908 H 15.61711147 11.95792200 -14.27993678 C 15.64529292 16.53267515 -16.61814982 C 16.15907436 16.06628244 -15.18086164 C 16.41396138 14.58782635 -14.96056877 H 16.52147743 14.41952180 -13.87906414 H 16.46369767 16.62064385 -17.34182319 H 16.54038969 11.93986247 -15.81064125 C 16.71325923 18.20777436 -14.57675491 H 17.18150427 19.17107567 -14.38675478 C 17.29806646 17.03745376 -14.86770050 H 17.36586476 14.31291466 -15.44121251 H 18.35562741 16.80674091 -14.98032619 24 Lattice="34.79802228 0.0 0.0 0.0 34.79802228 0.0 0.0 0.0 34.79802228" Properties=species:S:1:pos:R:3 dft_energy_ryd=-473.16511884 molecule_idx=137 crystal_idx=118 pbc="F F F" N 12.87745392 15.26702448 -16.56981272 N 13.61033870 17.47461419 -17.24678972 O 13.63033898 14.13838440 -16.23436832 C 13.79928310 16.17478840 -16.86856434 S 14.51149480 19.83126900 -17.88497130 C 14.72582856 18.14591961 -17.46446838 N 15.00701431 14.34268322 -16.32853075 C 15.10486315 15.60398253 -16.72539363 N 16.04145790 20.41942634 -18.16642442 C 16.07270654 17.55178362 -17.34414621 N 16.25433346 16.30271149 -16.97519332 C 17.09992549 19.69249423 -18.03395278 N 17.21283064 18.33316871 -17.63757451 H 18.38519598 15.82812120 -16.93635719 C 18.56734416 17.87916209 -17.59332980 S 18.67307420 20.39566356 -18.37543669 C 19.06388855 16.61669534 -17.23550981 C 19.47241807 18.89436055 -17.97541093 C 20.44629209 16.40361491 -17.26991054 H 20.83058390 15.42400783 -16.98862242 C 20.84971965 18.67508136 -18.01044804 C 21.33462955 17.41414456 -17.65288731 H 21.52686204 19.47329382 -18.31301532 H 22.40683476 17.22231701 -17.67359408 35 Lattice="34.81913736 0.0 0.0 0.0 34.81913736 0.0 0.0 0.0 34.81913736" Properties=species:S:1:pos:R:3 dft_energy_ryd=-345.73975146 molecule_idx=138 crystal_idx=119 pbc="F F F" H 15.87592181 15.51936215 -19.25679597 H 15.94583947 17.83610588 -19.50081544 H 16.08034518 19.78445142 -18.43797582 H 16.28730548 17.59246340 -14.43483520 H 16.49193587 15.44402088 -14.80924032 H 16.45671013 17.38268131 -21.15914735 C 16.82656509 17.65882462 -20.14938894 C 16.93450388 15.36088110 -19.53505077 H 16.95484732 21.34783059 -16.50630303 H 16.96484890 14.85795378 -20.52224703 O 17.03543378 19.27581764 -16.20378704 H 17.01807768 21.25189836 -18.88641789 C 17.07385824 20.26611255 -18.38147504 H 17.11644120 19.67573334 -20.85621305 O 17.11691309 14.93290327 -17.19591240 C 17.38002238 17.76174703 -14.38192188 H 17.34528848 13.42838645 -18.64101584 H 17.36902554 19.91261865 -14.23173620 C 17.44561598 20.44452072 -16.92127381 C 17.59309476 15.44397986 -14.91685358 O 17.62976630 16.61254814 -19.60030889 C 17.59148033 14.49627989 -18.47408547 C 17.67436445 18.91959120 -20.26896700 C 17.70215476 19.13207970 -14.94698327 H 17.69121345 17.71811914 -13.31792470 H 17.86631499 13.50927719 -15.84458932 O 18.06545964 16.77336501 -15.15405094 C 17.97400150 14.58165779 -16.10597396 O 18.08103099 19.45832362 -19.00543071 H 18.03419616 15.02999475 -13.98767463 H 18.54119390 20.57599222 -16.84345643 H 18.60453676 18.67919081 -20.80367162 H 18.68910267 14.61600782 -18.53908214 H 18.79569736 19.22982278 -15.08733551 H 19.02976891 14.77233323 -16.37493491 10 Lattice="17.97311376 0.0 0.0 0.0 17.97311376 0.0 0.0 0.0 17.97311376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-216.52035432 molecule_idx=139 crystal_idx=119 pbc="F F F" H 6.55826423 10.00526347 -9.43685917 H 7.08507487 8.30735883 -9.65958289 N 7.26964452 9.28314682 -9.39582269 C 8.50924817 9.58844223 -8.98678116 S 8.97176162 6.85619572 -9.44628835 S 8.99821264 11.11378618 -8.52367739 C 9.46066119 8.38149912 -8.98321355 N 10.70040222 8.68690526 -8.57411659 H 10.88488657 9.66256647 -8.31040731 H 11.41170855 7.96470049 -8.53311550 17 Lattice="25.959906 0.0 0.0 0.0 25.959906 0.0 0.0 0.0 25.959906" Properties=species:S:1:pos:R:3 dft_energy_ryd=-313.85015836 molecule_idx=140 crystal_idx=120 pbc="F F F" O 11.61922788 12.13843783 -15.80553069 O 12.17698213 10.00796807 -12.48773197 H 12.46174299 16.30030762 -12.33636655 C 12.46346416 11.82563539 -14.98009700 N 12.71927939 10.88534772 -11.79662361 C 12.75577386 12.60391342 -13.73939627 C 12.90655856 12.19118337 -12.38890745 N 12.94697437 13.93002639 -13.83930631 H 13.01465517 10.26191728 -15.90003629 O 13.10018741 10.74067687 -10.61754538 C 13.20036901 13.34382475 -11.66802388 N 13.21488463 14.34777214 -12.57613565 O 13.29100481 10.74475480 -15.09118458 H 13.36881588 13.48733215 -10.60713652 C 13.42437841 15.77099568 -12.32827811 H 13.91167973 15.89119074 -11.35424518 H 14.06406471 16.16875887 -13.12349762 24 Lattice="34.34820228 0.0 0.0 0.0 34.34820228 0.0 0.0 0.0 34.34820228" Properties=species:S:1:pos:R:3 dft_energy_ryd=-370.38341151 molecule_idx=141 crystal_idx=121 pbc="F F F" H 14.75127115 18.01622335 -17.21590154 H 15.03240130 19.70206797 -18.64733654 H 15.24607075 16.20471615 -15.76260228 C 15.66973951 18.06555267 -16.62593157 C 15.95115086 17.03823945 -15.80330830 C 16.10016961 19.94514988 -18.54420343 H 16.20500700 21.03761393 -18.63465774 H 16.39376453 14.67173028 -14.66972353 H 16.45687210 19.53622779 -20.63059811 S 16.58166796 19.54957345 -16.82434830 C 16.91783034 19.28094035 -19.66415386 S 17.03129254 17.45475658 -19.63596764 S 17.30951774 16.88603900 -14.70483715 C 17.42297395 15.05986100 -14.67664817 S 17.75913075 14.79124321 -17.51645503 H 17.88393151 14.80457983 -13.71020326 H 17.94704130 19.66906906 -19.67107527 H 18.13579576 13.30319463 -15.70614794 C 18.24063578 14.39566068 -15.79660296 C 18.38965625 17.30258173 -18.53750901 C 18.67107496 16.27524322 -17.71485906 H 19.09473631 18.13608290 -18.57821526 H 19.30840112 14.63873873 -15.69346922 H 19.58953936 16.32458664 -17.12491727 10 Lattice="17.458890120000003 0.0 0.0 0.0 17.458890120000003 0.0 0.0 0.0 17.458890120000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-274.75890249 molecule_idx=142 crystal_idx=122 pbc="F F F" O 7.10921910 10.48360336 -7.68127742 N 7.75105376 9.91591120 -8.55980769 O 7.76002649 10.22821165 -9.78255923 C 8.58974877 8.78483981 -8.23046469 N 8.75616745 8.32190574 -7.00635356 H 8.88329047 8.98220668 -10.68988001 C 9.35919829 8.01998022 -9.16850468 O 9.44839095 8.18932275 -10.49041317 O 9.61678851 7.27711656 -7.16440583 N 10.00194741 7.07273322 -8.50216492 38 Lattice="37.281028680000006 0.0 0.0 0.0 37.281028680000006 0.0 0.0 0.0 37.281028680000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-449.585245 molecule_idx=143 crystal_idx=123 pbc="F F F" H 15.31920349 21.17916080 -18.55735360 H 15.97881868 18.71142912 -18.05076320 H 16.13463009 17.07804462 -19.90087783 C 16.27527427 20.70205627 -18.76041837 C 16.64187248 19.44031634 -18.51764996 H 16.99695039 18.68787770 -21.55646167 H 17.10694104 16.51745828 -18.51800868 C 17.13807735 16.75446563 -19.58981387 O 17.30844593 21.65412567 -21.00048672 H 17.40071457 15.84388346 -20.14417862 S 17.56561910 21.63435045 -19.56101573 O 17.83901793 22.88941748 -18.87033833 H 17.96548744 19.95057143 -14.64091075 C 18.00337920 18.28553133 -21.38056498 H 18.05854445 17.72899605 -15.92675380 C 18.03548692 19.03921720 -18.91114692 C 18.15670465 17.87613718 -19.91349495 H 18.16213155 17.40825311 -22.02100609 C 18.39195503 19.82111896 -15.63525041 C 18.45311685 18.66445111 -16.31784387 H 18.74191374 16.01911865 -17.30495731 H 18.73074481 19.05316595 -21.67242235 C 18.81679233 20.34950415 -19.22969354 C 19.05306584 18.77761329 -17.68811267 S 19.03539502 21.24330181 -16.42867057 H 19.47006571 20.31985975 -20.11035265 C 19.56242822 17.32030655 -19.61425589 C 19.58155901 20.25040106 -17.88359047 C 19.79494587 16.32275877 -17.35453286 C 19.99938137 17.62754909 -18.16461560 H 20.16211180 16.46603529 -16.32864087 O 20.23944244 16.68637370 -20.41339978 H 20.36677022 15.51533746 -17.83076116 H 20.66374668 20.38290885 -17.98345021 C 21.49851799 17.96592847 -18.12948686 H 21.75720844 18.79052133 -18.80703185 H 21.80254723 18.23520399 -17.10818180 H 22.06970452 17.08596224 -18.45221760 18 Lattice="29.9437236 0.0 0.0 0.0 29.9437236 0.0 0.0 0.0 29.9437236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-278.03912563 molecule_idx=144 crystal_idx=124 pbc="F F F" H 12.18235104 12.80966687 -16.21273872 H 12.92561469 11.41738756 -15.36358556 C 12.98153476 12.05812426 -16.25388403 H 12.91013583 11.46247298 -17.16947930 O 13.85492581 13.65935734 -14.25751315 O 14.28142937 12.70712295 -16.32361695 C 14.58113216 13.46806250 -15.22531283 H 14.78569736 18.52625377 -13.82784666 O 15.32905744 16.63716450 -15.70788251 N 15.89271061 13.92670032 -15.34642713 C 15.86527409 16.22572858 -14.68601569 N 16.32999000 14.92592355 -14.49577863 C 15.86956994 18.38735736 -13.72382896 H 16.29595041 13.95023565 -16.27997456 O 16.18306854 16.97388586 -13.58447450 H 16.52950650 14.62570092 -13.54467771 H 16.37539839 18.80061745 -14.60628461 H 16.24014215 18.85172671 -12.80416755 38 Lattice="39.59543196 0.0 0.0 0.0 39.59543196 0.0 0.0 0.0 39.59543196" Properties=species:S:1:pos:R:3 dft_energy_ryd=-299.73154525 molecule_idx=145 crystal_idx=125 pbc="F F F" H 15.67860056 20.95105008 -18.98599596 H 15.78104507 21.07055772 -21.39388039 C 16.38196815 20.31923876 -19.53126745 C 16.44899002 20.38354032 -20.86821002 H 16.63976089 18.87791094 -17.96618557 C 17.25926967 19.42845173 -18.69044106 H 16.98359593 19.36353419 -22.69037950 C 17.43301042 19.61715395 -21.71838638 H 17.30088274 17.48705610 -21.26854576 O 17.97614207 20.98959558 -16.90393497 H 18.28323345 20.28273220 -21.94996321 C 18.27610013 20.29344251 -17.87260767 C 17.97664830 18.32417949 -21.04613625 C 18.16898712 18.52756732 -19.52103083 H 18.23717813 17.52722638 -19.06181314 C 19.62314815 20.14999494 -18.50318260 H 19.20911452 16.95402650 -23.32710422 C 19.53649339 19.17051093 -19.44600793 C 19.41489777 18.04639201 -21.46949408 C 19.89583112 17.39284387 -22.60190898 C 20.32438327 18.61266647 -20.53463340 H 20.40858313 20.94138945 -16.03414830 C 20.77634195 20.99593221 -18.16305766 H 21.36504143 21.30563990 -20.21973678 C 21.06710657 21.30706236 -16.82102091 C 21.60685522 21.51352208 -19.17654985 C 21.28345612 17.28876417 -22.78929528 C 21.70880589 18.53184566 -20.73901413 H 21.67309483 16.75475471 -23.65696524 C 22.17923215 17.85429285 -21.86817440 H 22.39935926 18.97091119 -20.01919679 C 22.18964281 22.07832149 -16.50365452 C 22.71612262 22.29901782 -18.85621643 H 22.41489832 22.29516868 -15.45864928 C 23.01888110 22.57395529 -17.51601216 H 23.25249574 17.75446222 -22.03116155 H 23.34159832 22.70461514 -19.65289965 H 23.88959278 23.18106214 -17.26352660 12 Lattice="21.932376480000002 0.0 0.0 0.0 21.932376480000002 0.0 0.0 0.0 21.932376480000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-327.63599421 molecule_idx=146 crystal_idx=126 pbc="F F F" O 9.58137455 12.16110389 -13.82198538 N 9.98290679 11.13241966 -13.26819075 O 9.99583281 9.98141940 -13.73081928 O 10.47383278 12.49103577 -11.33251801 C 10.50758429 11.25743110 -11.91233775 N 11.01287398 12.38579171 -10.05663904 C 11.04748048 10.32238284 -11.07931177 H 11.20712560 9.26583846 -11.24492404 C 11.34234637 11.10441243 -9.93848426 N 11.97814964 10.61849755 -8.69622757 O 12.17769580 11.43554831 -7.79635026 O 12.25854981 9.40987171 -8.68796479 26 Lattice="34.68212748 0.0 0.0 0.0 34.68212748 0.0 0.0 0.0 34.68212748" Properties=species:S:1:pos:R:3 dft_energy_ryd=-268.05831974 molecule_idx=147 crystal_idx=127 pbc="F F F" H 12.46789261 17.12873635 -16.80575174 H 13.19702781 19.17998578 -18.02208008 C 13.45977321 17.17509663 -17.25631077 C 13.86954719 18.32557702 -17.93755516 H 14.01899818 15.18543904 -16.62019687 C 14.33207626 16.08421338 -17.15300509 C 15.14533522 18.38468892 -18.50981873 H 15.46884971 19.28302553 -19.03846046 C 15.60465289 16.14360869 -17.72815095 C 16.02206764 17.29556019 -18.41399290 H 16.29338082 15.30159008 -17.64315481 C 17.41068476 17.36343012 -19.02874448 H 17.49901481 18.27015637 -19.64024687 H 17.58436254 16.47847573 -19.65623731 C 18.47529397 17.39645554 -17.95475177 N 18.83977262 18.60662638 -17.49579919 N 18.94248319 16.20900542 -17.52607873 C 19.75746386 18.56195117 -16.49345792 H 19.80117845 20.60976956 -16.38864217 C 19.86084710 16.30675310 -16.52717996 H 20.02703603 14.26492855 -16.43018623 N 20.14996881 19.75606005 -15.97144595 N 20.30737775 17.44844781 -15.96323218 N 20.38718898 15.13867660 -16.06792611 H 20.89064485 19.77612296 -15.28207343 H 21.01606977 15.15460793 -15.27450909 33 Lattice="47.70928512 0.0 0.0 0.0 47.70928512 0.0 0.0 0.0 47.70928512" Properties=species:S:1:pos:R:3 dft_energy_ryd=-435.14567714 molecule_idx=148 crystal_idx=128 pbc="F F F" H 17.24086235 23.84582737 23.85306913 C 18.33108831 23.84618045 23.85180000 H 18.56630462 25.54358080 22.50942188 H 18.57010319 22.14789741 25.19228566 C 19.06391460 24.78152479 23.11634761 C 19.06608737 22.91095716 24.58528006 N 20.40831047 24.80273452 23.11216117 N 20.41048361 22.89083422 24.58691675 C 21.01086640 23.84720618 23.84917239 C 22.51497786 23.84803626 23.84806912 N 23.12588028 25.04833253 23.87620282 N 23.12674243 22.64821373 23.81920028 C 24.47148537 24.97978556 23.90219954 C 24.47223170 22.71760264 23.79196119 N 24.65091531 27.37508558 23.49867757 N 24.65227288 20.32176952 24.19274692 H 24.89620049 29.41115852 23.18189158 H 24.89930198 18.28577800 24.50905757 N 25.19894617 23.84895336 23.84676941 C 25.23906043 26.27029045 24.00226347 C 25.24056826 21.42758804 23.69155713 C 25.36468693 28.51074578 23.58988491 C 25.36775452 19.18706917 24.10292577 N 26.45353626 26.19625032 24.58740108 N 26.45597425 21.50310453 23.10856193 C 26.63359462 28.55530096 24.17352054 C 26.63854064 19.14446094 23.52334338 C 27.13728954 27.34931716 24.66718923 C 27.14151612 20.35103496 23.03024469 H 27.19946918 29.48388311 24.24765006 H 27.20644267 18.21687950 23.45212994 H 28.11938801 27.29730081 25.14655143 H 28.12438549 20.40449812 22.55272798 24 Lattice="33.14347848 0.0 0.0 0.0 33.14347848 0.0 0.0 0.0 33.14347848" Properties=species:S:1:pos:R:3 dft_energy_ryd=-320.25440751 molecule_idx=149 crystal_idx=129 pbc="F F F" H 13.15823611 19.09947876 -17.12861964 H 13.98320850 19.00222158 -18.71500055 C 14.06796580 18.76783271 -17.64579170 S 14.29406490 16.98238701 -17.41356629 H 15.05067124 14.74988464 -16.99322579 C 15.29204443 19.48863359 -17.05293763 O 15.38276113 20.71748817 -17.08936732 H 15.76575870 14.24744494 -15.43095039 C 15.85597624 17.19024412 -16.59684851 C 15.97721204 14.71677193 -16.40622759 C 16.24698912 18.53639265 -16.49360049 N 16.48400408 16.07714169 -16.16327784 H 16.71218978 12.86386001 -17.27240355 C 17.04509209 13.90311200 -17.14953748 H 17.22491408 14.35366730 -18.14488791 C 17.45575032 19.02321120 -15.94803754 H 17.56581463 15.59016265 -14.44190864 C 17.76082862 16.04674038 -15.42577794 H 18.15244117 17.05551337 -15.27890773 O 18.27098078 13.85614794 -16.40411970 N 18.45344406 19.45725183 -15.51001427 C 18.77119791 15.18984468 -16.19261388 H 19.00366811 15.66813457 -17.16305636 H 19.69511127 15.08675741 -15.60964638 26 Lattice="32.31104688 0.0 0.0 0.0 32.31104688 0.0 0.0 0.0 32.31104688" Properties=species:S:1:pos:R:3 dft_energy_ryd=-220.30129316 molecule_idx=150 crystal_idx=130 pbc="F F F" H 14.36553753 13.49194791 -17.65119303 H 14.89396351 15.30726175 -19.17255756 H 14.94031382 15.22354744 -16.45303044 H 14.99960813 19.67440771 -14.79657005 N 15.27348010 17.73117595 -15.50943168 H 15.28976434 12.54519214 -18.82891899 C 15.34497291 13.39455027 -18.13671972 N 15.72433298 16.79729804 -14.39559488 C 15.75286103 14.70091137 -18.85230829 C 15.82899394 19.07972949 -15.20532328 H 15.91993929 17.80831595 -12.57546885 C 15.97480546 15.56352063 -16.57600426 H 16.13746709 12.75980275 -16.16186977 H 16.16668032 19.54433711 -16.14228014 C 16.32934561 16.74062360 -15.72813822 H 16.38420319 14.49583003 -19.72867641 C 16.47515038 13.22441223 -17.09882659 C 16.55128447 17.60323710 -13.45183571 N 16.57981924 15.50684496 -17.90854862 C 16.95916748 18.90959798 -14.16742541 H 17.01437101 19.75895626 -13.47522732 N 17.03066738 14.57296412 -16.79471424 H 17.30453461 12.62973381 -17.50758441 H 17.36383824 17.08059693 -15.85111187 H 17.41018199 16.99688994 -13.13158283 H 17.93860557 18.81220421 -14.65294699 32 Lattice="38.276242200000006 0.0 0.0 0.0 38.276242200000006 0.0 0.0 0.0 38.276242200000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-589.47112709 molecule_idx=151 crystal_idx=131 pbc="F F F" S 15.21330513 18.73575194 -19.80219952 S 15.41656288 20.66231344 -19.16752128 H 16.75094511 14.95919382 -19.67303720 S 16.92876261 18.32212577 -20.98835348 S 16.90939142 20.64289748 -17.65673867 H 17.38605176 15.45245204 -21.27081812 H 17.65813900 23.64948948 -18.97313291 C 17.66055440 15.21281835 -20.23647776 C 18.09014377 17.71169285 -19.85873857 H 18.29773083 23.43702285 -17.31599403 N 18.34905371 16.34849505 -19.64109597 H 18.35025596 14.36047491 -20.20893516 C 18.39035431 20.83786472 -18.53185520 C 18.54907665 23.39105363 -18.38378335 C 19.02420594 18.42508293 -19.12245720 N 19.03728103 22.06662996 -18.73713303 C 19.22207026 19.85087519 -19.03673178 H 19.35829063 24.09529085 -18.61188811 C 19.44069269 16.18951708 -18.78531830 N 19.85506138 17.50107712 -18.49191560 O 19.93886579 15.13805173 -18.36365946 C 20.27567351 21.87033503 -19.35271805 N 20.37749096 20.47461432 -19.50480187 H 20.59944357 18.70551300 -16.95693726 C 20.87134012 17.78511006 -17.48886912 H 20.90703998 16.93401735 -16.79742428 H 20.99983761 19.29926542 -21.13661140 O 21.10280848 22.72393853 -19.69619648 C 21.43350500 19.85236961 -20.29140116 H 21.86612561 17.90897791 -17.94194410 H 22.03177437 19.16360099 -19.68023825 H 22.07562146 20.65954246 -20.66252940 24 Lattice="27.078052680000003 0.0 0.0 0.0 27.078052680000003 0.0 0.0 0.0 27.078052680000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.46584794 molecule_idx=152 crystal_idx=132 pbc="F F F" H 10.88946034 13.14640152 -15.47888130 H 11.01480131 14.38901559 -12.14697447 H 10.94874673 11.38337961 -15.12224437 C 11.54814280 12.29117511 -15.26291226 H 12.26813590 12.15051582 -16.08502161 C 12.00127896 14.82283108 -12.35885338 H 12.01878041 15.88248511 -12.07765782 O 12.22387655 14.80782477 -13.82587839 O 12.23911303 12.48492631 -14.01384523 H 12.79668356 13.07739331 -11.28012334 C 13.14708523 14.00050277 -11.75329245 N 13.04639774 13.68945351 -14.14349408 H 13.75252054 14.56759975 -11.03813597 C 13.99592637 13.63907498 -12.98033507 O 14.48269247 11.49483582 -11.89855361 C 14.65970166 12.22854294 -12.87159125 H 14.59866595 14.78148209 -15.21626184 C 15.10439010 14.70096006 -13.23193281 H 15.66515103 12.56870045 -14.66267951 N 15.35566375 14.96757936 -14.55818593 N 15.44175651 11.89230009 -13.93915172 H 15.94513703 11.01222524 -13.89858962 O 15.75366340 15.18252985 -12.30137179 H 15.99706382 15.73310012 -14.74886724 11 Lattice="18.48109284 0.0 0.0 0.0 18.48109284 0.0 0.0 0.0 18.48109284" Properties=species:S:1:pos:R:3 dft_energy_ryd=-128.02400048 molecule_idx=153 crystal_idx=133 pbc="F F F" H 7.95256170 9.87630573 -9.27348370 H 8.22308559 9.08929467 -7.04646120 H 8.31841993 9.33834805 -11.57404096 N 8.74764431 9.29545957 -9.52540473 C 9.19551257 9.36761294 -10.91548083 N 9.21033130 9.24982593 -7.23118443 H 9.77896741 10.28142428 -11.11934177 H 9.84064246 8.87671924 -6.52704713 C 9.68410856 9.05235623 -8.53276107 H 9.83506229 8.50161875 -11.12279149 O 10.85107542 8.70844621 -8.76941429 19 Lattice="32.57538228 0.0 0.0 0.0 32.57538228 0.0 0.0 0.0 32.57538228" Properties=species:S:1:pos:R:3 dft_energy_ryd=-341.02867624 molecule_idx=154 crystal_idx=134 pbc="F F F" H 13.29982983 17.29860946 -18.04623347 H 13.49701628 18.51345258 -16.74763131 H 13.77562837 18.99160924 -18.46986721 C 13.86000499 18.18873087 -17.73116025 S 14.15100822 14.58424572 -14.14936828 N 14.73082195 16.35364736 -16.02671541 O 15.21921732 13.57753293 -13.37265138 O 15.28297048 17.89008238 -17.67432434 C 15.25392210 15.42064436 -15.20089054 H 16.10461996 13.81404014 -13.78954374 C 15.65678220 16.94024322 -16.79697898 N 16.54541653 15.05753908 -15.09941335 N 16.98541429 16.68596528 -16.80602159 C 17.35837287 15.73869236 -15.93866697 O 18.65573092 15.39217845 -15.85433806 H 19.29336658 15.90779604 -17.79410659 C 19.56622631 16.09730152 -16.74794665 H 19.52787247 17.17735319 -16.55755287 H 20.55432293 15.68888031 -16.51513370 21 Lattice="32.779971 0.0 0.0 0.0 32.779971 0.0 0.0 0.0 32.779971" Properties=species:S:1:pos:R:3 dft_energy_ryd=-372.58075183 molecule_idx=155 crystal_idx=135 pbc="F F F" O 13.27625603 18.78062256 -17.23393675 N 13.66861302 18.04480489 -16.19964178 O 14.26790920 19.21888725 -19.40992613 N 14.38834276 18.62339147 -18.35313999 C 14.83098756 17.45457882 -16.49428107 H 14.89724045 16.53530244 -14.52854664 C 15.28344978 17.80078062 -17.80539417 C 15.42269142 16.60212174 -15.48771493 H 16.29352011 16.65175295 -19.31139481 C 16.51118617 17.43415259 -18.56851685 N 16.53592976 15.07241537 -13.41808025 N 16.52268815 15.95219271 -15.73061516 H 16.88668225 18.31151409 -19.11254010 N 17.01289868 15.18059852 -14.72188136 H 17.27423598 17.06121584 -17.87957839 N 17.35386689 14.26484956 -12.82311495 C 18.13163142 14.39397788 -14.82739206 N 18.35837697 13.81472141 -13.64890801 H 18.66863724 14.91174078 -16.71660906 N 18.82165921 14.22204468 -15.98732278 H 19.75291524 13.82805194 -15.90118283 22 Lattice="32.19721596 0.0 0.0 0.0 32.19721596 0.0 0.0 0.0 32.19721596" Properties=species:S:1:pos:R:3 dft_energy_ryd=-320.17738108 molecule_idx=156 crystal_idx=136 pbc="F F F" O 12.45706184 17.69150620 -18.22114659 O 12.78644266 16.19479268 -19.80132230 N 13.08158937 16.74410191 -18.72584059 H 14.08733971 17.69981380 -16.43233263 C 14.26666017 16.22801183 -17.99558298 C 14.64316374 16.84867218 -16.81979568 H 14.62121937 14.69094834 -19.47072728 C 14.96793430 15.12467585 -18.53539882 C 15.77458801 16.36015131 -16.13092614 C 16.06865921 14.63160427 -17.86481669 N 16.17586780 16.98283008 -14.97412657 C 16.49426096 15.23399427 -16.65199706 H 16.63289531 13.77836222 -18.23921398 H 17.46301044 16.54796108 -12.20089404 C 17.23227736 16.49531425 -14.35069078 N 17.58333532 14.73163688 -15.99523229 H 17.18022839 18.12566587 -12.97783367 C 17.69452731 17.16474180 -13.08491949 C 17.92319769 15.33623560 -14.87979554 H 19.16783901 15.31730769 -13.41292225 O 18.99510549 14.79868673 -14.22193068 H 18.78114880 17.35133756 -13.09090640 34 Lattice="49.47062148 0.0 0.0 0.0 49.47062148 0.0 0.0 0.0 49.47062148" Properties=species:S:1:pos:R:3 dft_energy_ryd=-531.1440368 molecule_idx=157 crystal_idx=137 pbc="F F F" H 20.70334592 23.44594792 27.29233951 H 20.91182511 22.66387006 28.89124118 C 21.43674667 23.03216482 27.99931697 H 21.91914833 22.19079425 27.48378562 H 22.16745751 24.27251290 30.58678353 C 22.43361801 24.05822317 28.41742454 S 22.73311570 23.70446621 25.13995599 C 22.68475755 24.55951429 29.67594541 N 23.32951084 24.72872704 27.57121568 C 23.51396082 24.69026491 26.18435063 H 23.64436361 27.03164490 31.05272355 C 23.73725603 25.51633861 29.54038211 N 24.12223887 25.61429801 28.27153561 H 24.26489903 26.94074059 19.28605475 C 24.37965992 26.34825549 30.60221669 S 24.70075933 25.93314175 23.70837289 H 24.77823107 25.71539559 31.40845993 H 24.68610607 25.71538580 18.05579103 S 24.76350159 25.93312771 25.75591309 C 25.08468011 26.34825016 18.86205328 H 25.19943249 26.94073701 30.17818951 N 25.34204959 25.61434265 21.19279326 C 25.72701046 25.51633579 19.92382489 H 25.81998233 27.03165884 18.41156894 C 25.95031037 24.69030878 23.27991014 N 26.13477091 24.72876228 21.89307718 C 26.77945866 24.55943228 19.78827955 S 26.73115475 23.70449224 24.32432387 C 27.03063200 24.05820501 21.04685957 H 27.29676037 24.27248923 18.87748301 H 27.54508854 22.19081200 21.98050245 C 28.02749617 23.03217496 21.46496928 H 28.55241355 22.66387515 20.57304888 H 28.76090110 23.44595301 22.17195073 22 Lattice="26.22789288 0.0 0.0 0.0 26.22789288 0.0 0.0 0.0 26.22789288" Properties=species:S:1:pos:R:3 dft_energy_ryd=-195.37380151 molecule_idx=158 crystal_idx=138 pbc="F F F" H 10.91096188 13.64260565 -13.00899681 H 11.47265776 15.31870810 -12.76623860 H 11.43721879 14.17815699 -11.39532827 C 11.63755752 14.27188700 -12.47244616 H 12.28846507 10.46085786 -12.77032481 H 11.79390084 11.75051897 -13.86060963 H 12.50906288 13.86445918 -14.79495867 O 13.64022607 9.53864870 -14.65271425 C 12.66486348 11.31916995 -13.33749522 H 13.70879532 14.92973553 -14.45952891 C 13.07902503 13.84302055 -12.79011394 N 13.36994834 13.98669328 -14.25375219 C 13.61447880 10.73607014 -14.39436647 H 13.89277145 15.79151749 -12.24863469 C 13.30247785 12.36308378 -12.39194621 H 12.89926860 12.22334232 -11.37849857 C 14.06890425 14.72790515 -12.02500700 H 13.95015626 14.58177446 -10.94313831 H 14.19350000 12.56689308 -14.75612489 O 14.43670775 11.61381936 -15.02572487 H 14.38602145 12.17834381 -12.33550920 H 15.10279647 14.47255465 -12.29830828 24 Lattice="30.60501192 0.0 0.0 0.0 30.60501192 0.0 0.0 0.0 30.60501192" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.96916842 molecule_idx=159 crystal_idx=139 pbc="F F F" H 12.93376731 16.86382221 -12.89681990 H 13.87952398 15.51594266 -12.17800751 C 13.94667742 16.46824460 -12.71671778 H 14.07366613 17.51181948 -15.63256924 O 14.52704247 13.44929280 -12.45549140 H 14.50605803 17.19629837 -12.10929540 N 14.64220044 16.26444464 -13.99774519 H 14.69419341 18.33424873 -14.17777396 C 14.81934019 17.45323663 -14.81992443 C 14.92399474 13.74593406 -13.58467351 H 14.90103218 16.37115816 -17.24124968 C 14.99567848 15.01681835 -14.37391200 C 15.52813663 13.02410864 -14.78200623 C 15.55826230 14.33875039 -15.50011749 H 15.82510303 17.48362198 -15.25919221 C 15.88494999 15.91002181 -17.39825869 O 15.85931970 11.87212496 -15.07105479 N 15.96051823 14.60182152 -16.76226053 H 16.11946654 13.41829218 -18.50171931 H 16.03551255 15.77390339 -18.47673240 H 16.62749829 12.61151618 -16.98094745 C 16.63987549 13.55364141 -17.54110578 H 16.66486221 16.59864078 -17.02698374 H 17.68181861 13.85079432 -17.74393974 26 Lattice="28.40465124 0.0 0.0 0.0 28.40465124 0.0 0.0 0.0 28.40465124" Properties=species:S:1:pos:R:3 dft_energy_ryd=-328.5589996 molecule_idx=160 crystal_idx=140 pbc="F F F" H 11.37762430 10.84402121 -14.13999180 H 11.67401465 15.52308230 -13.49762295 N 11.94116098 12.80369053 -13.56871747 C 12.18555539 11.53847644 -13.93212217 H 12.30038792 16.39583160 -15.68775869 H 12.37572100 14.61766049 -15.61262308 N 12.65671355 15.65860091 -13.74216324 C 12.81349763 15.55179744 -15.21032138 H 13.19905478 14.78708692 -11.93917404 N 13.20440308 13.29323066 -13.41396056 C 13.45058611 14.69743339 -13.00417562 N 13.50878504 11.19159001 -14.01274654 C 14.12412870 12.32782964 -13.67522873 C 14.26785776 15.60732786 -15.54019961 N 14.87022652 15.91175032 -16.69249016 C 14.96681305 14.96474758 -13.17204450 N 15.19831183 15.32348061 -14.59191744 H 15.23368420 15.83528655 -12.55905205 C 15.58240592 12.62286163 -13.55749753 N 15.75473543 13.83477513 -12.72639513 H 16.02205059 12.74230065 -14.56642745 H 16.08289210 11.77803275 -13.06714563 C 16.19731268 15.79733350 -16.37001057 N 16.45616989 15.44644870 -15.10427690 H 16.73966851 14.10519268 -12.71752855 H 16.99776192 15.98165400 -17.07993188 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=161 crystal_idx=140 pbc="F F F" H 4.43889457 5.55952121 -4.93562824 H 5.25235511 4.29535727 -5.26790801 O 5.30875032 5.14512152 -4.79646376 22 Lattice="35.95659984 0.0 0.0 0.0 35.95659984 0.0 0.0 0.0 35.95659984" Properties=species:S:1:pos:R:3 dft_energy_ryd=-284.39419822 molecule_idx=162 crystal_idx=141 pbc="F F F" H 13.26898526 20.44067665 -19.34061708 H 13.70411998 21.06384116 -16.80344430 C 14.10356048 20.11389889 -18.72573251 C 14.34907247 20.42326512 -17.40224480 S 15.30815745 19.08719844 -19.39160285 C 15.53492498 19.81398411 -16.92282149 H 15.91174798 19.94026352 -15.90959808 C 16.17909128 19.04783058 -17.88800371 C 17.42468478 18.30335675 -17.78675982 H 17.71378897 18.71338979 -15.64580449 N 17.89114933 17.69827201 -18.88320862 C 18.13066886 18.23381519 -16.53506518 C 19.07431036 17.03269357 -18.76829411 N 19.28191890 17.60743924 -16.39296253 N 19.54591126 16.41601582 -19.89340071 C 19.78331885 16.99958552 -17.51821998 C 20.70888310 15.77961624 -19.78894175 C 21.02081521 16.31844637 -17.45910400 H 21.06862139 15.29270945 -20.70060084 C 21.48732349 15.70319799 -18.60438765 H 21.56623641 16.29965420 -16.51503374 H 22.43168333 15.15982344 -18.61312570 22 Lattice="27.99589716 0.0 0.0 0.0 27.99589716 0.0 0.0 0.0 27.99589716" Properties=species:S:1:pos:R:3 dft_energy_ryd=-269.57718689 molecule_idx=163 crystal_idx=142 pbc="F F F" H 11.99926648 14.88731850 -12.99708140 H 12.27927942 14.60893904 -15.42512417 H 12.92484421 16.37840265 -13.30591937 C 13.00831537 15.32281306 -13.00878673 C 13.34842574 14.87716328 -15.40513454 H 13.46149597 15.93904755 -15.65617348 H 13.41995729 15.28317416 -11.99514646 O 13.56053528 11.24822509 -12.30074060 C 13.92669372 14.59315329 -14.00985153 O 14.02066303 14.16206582 -16.48173072 C 13.91116549 13.08030985 -13.84206574 C 13.93699134 12.39501692 -12.50960489 C 13.94795024 12.28054019 -14.93038409 H 13.94415008 11.19592310 -14.83050368 C 14.18481593 12.80952652 -16.29476643 H 14.46666285 12.63338386 -10.70478773 O 14.47133360 13.18510918 -11.51670215 O 14.58867326 12.11227576 -17.21653194 H 15.35710336 16.22579848 -13.98591901 C 15.36895218 15.12959180 -13.89554645 H 15.79983170 14.86256816 -12.92279781 H 16.00104322 14.71780342 -14.69285081 15 Lattice="23.67175104 0.0 0.0 0.0 23.67175104 0.0 0.0 0.0 23.67175104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.14200071 molecule_idx=164 crystal_idx=143 pbc="F F F" H 9.25015032 13.11309487 -11.90244819 H 9.92818118 13.88224578 -10.51549433 N 10.08178259 13.39394777 -11.39104286 N 10.23998756 11.37510791 -13.44029639 S 10.79303437 10.19511366 -14.42072980 C 11.17671355 12.55730671 -11.48161160 C 11.23078778 11.59241398 -12.54184138 H 12.28077859 13.32814285 -9.80970178 N 12.26353994 9.90450797 -13.78761364 C 12.28213839 12.61726622 -10.63760336 C 12.39637923 10.75244393 -12.73001359 C 13.42030479 11.78811364 -10.83471445 C 13.51161582 10.86311863 -11.85982193 H 14.25586198 11.89982631 -10.14146336 H 14.38895257 10.23755843 -12.00581190 28 Lattice="33.23518884 0.0 0.0 0.0 33.23518884 0.0 0.0 0.0 33.23518884" Properties=species:S:1:pos:R:3 dft_energy_ryd=-417.76593842 molecule_idx=165 crystal_idx=144 pbc="F F F" H 14.51311250 15.72265655 -16.78768045 H 14.79337377 18.03098900 -16.25797703 H 15.22193841 16.04218960 -18.40422552 C 15.34885302 16.18099679 -17.32712952 O 15.32648774 19.17939743 -14.56233057 C 15.56488153 17.65684967 -16.93668975 H 15.65070110 18.31436714 -17.80829169 H 15.76539131 15.01924841 -15.02891834 O 16.16264208 12.37987965 -18.72280016 H 16.18537511 17.25370892 -14.29115725 N 16.27685056 13.59506893 -18.49189297 O 16.26837370 14.48400956 -19.40621245 N 16.32730983 19.80834835 -15.04132698 N 16.41397231 13.89602095 -17.16543484 O 16.57134695 20.99819047 -14.78165001 N 16.56792575 15.35527602 -16.93764589 C 16.69674789 15.43019371 -15.43284835 N 16.88446485 17.81774619 -16.19221264 C 16.94410187 16.88864371 -14.98949264 N 17.23171279 19.22874781 -15.88648057 H 17.52156271 14.76289700 -15.16183016 H 17.73135230 15.80924018 -18.62871411 C 17.83435141 15.93703952 -17.54707209 H 17.93340626 18.10069895 -17.98803138 H 17.94274995 17.03537722 -14.56448984 C 17.99480921 17.41599356 -17.13554491 H 18.64669956 15.30457999 -17.17338550 H 18.93214958 17.60428871 -16.60117849 16 Lattice="23.01961788 0.0 0.0 0.0 23.01961788 0.0 0.0 0.0 23.01961788" Properties=species:S:1:pos:R:3 dft_energy_ryd=-164.37675058 molecule_idx=166 crystal_idx=145 pbc="F F F" H 10.62975593 11.08927230 -14.08674023 H 10.60071108 12.71728906 -13.35962249 H 10.93335819 9.11341536 -12.62935306 H 11.20558573 13.64036637 -9.93977558 C 11.19754471 9.81887921 -11.85205335 C 11.16999089 11.78168789 -13.43038083 N 11.29133241 11.17088524 -12.11529983 H 11.50939589 8.74972968 -9.89937935 C 11.48107411 9.63389908 -10.52099849 H 11.69842256 13.84717895 -11.65169250 C 11.64840750 11.82545785 -10.95849477 N 11.76518018 10.89238957 -9.97163054 C 11.87188058 13.27066165 -10.73504867 O 12.07887838 11.14587974 -8.74095296 H 12.15902258 11.99456598 -13.86477890 H 12.90058597 13.44956881 -10.38492528 14 Lattice="25.06359996 0.0 0.0 0.0 25.06359996 0.0 0.0 0.0 25.06359996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.96840765 molecule_idx=167 crystal_idx=146 pbc="F F F" H 9.46573911 13.62501102 -11.00820180 N 10.27071367 14.18289633 -11.31804324 H 10.81149409 13.58014634 -13.24266962 H 10.88632951 14.27963584 -10.49857101 N 10.99921551 13.41795860 -12.25323146 C 12.16251703 12.80900107 -11.91736869 O 12.45972747 12.34457418 -14.30855079 O 12.60176409 12.71694506 -10.75289425 C 12.89894725 12.25243369 -13.14409119 N 14.06220965 11.64348590 -12.80819959 H 14.17510467 10.78187161 -14.56298992 H 14.24995750 11.48126280 -11.81881529 N 14.79091481 10.87860444 -13.74340249 H 15.59561757 11.43642510 -14.05322261 26 Lattice="35.95480056 0.0 0.0 0.0 35.95480056 0.0 0.0 0.0 35.95480056" Properties=species:S:1:pos:R:3 dft_energy_ryd=-430.60174688 molecule_idx=168 crystal_idx=146 pbc="F F F" H 13.86148116 17.88431383 -15.24585573 N 14.45129757 17.22134688 -14.72473159 H 14.58190342 17.63347668 -13.79398801 O 15.34860377 19.25444528 -16.35741209 N 15.70872879 17.20839497 -15.37310643 C 16.04980750 18.19665174 -16.25488287 H 16.11124031 16.28488722 -15.52450519 H 16.08727846 19.95317060 -17.56216791 O 16.80925780 19.97897888 -18.29719667 C 17.23941483 17.98265579 -17.07333581 C 17.54655098 18.87383616 -18.08637452 O 17.54549936 15.53583552 -18.97574287 N 18.02256120 16.79977396 -16.84061982 H 18.63912120 20.68833999 -19.75258653 C 18.68509267 18.67535054 -18.99211519 S 18.65875971 16.04275428 -18.19868866 H 18.74500237 16.88317122 -16.11800861 C 19.15576905 19.73076961 -19.79500077 C 19.34824603 17.42927775 -19.07454956 O 19.72193843 15.17166176 -17.73028278 C 20.26310286 19.54691371 -20.62383641 C 20.47117513 17.24682894 -19.88237803 H 20.61439836 20.37209807 -21.24309670 C 20.93176097 18.31562437 -20.65729127 H 20.96745476 16.27700489 -19.90051414 H 21.80659425 18.18447839 -21.29377297 24 Lattice="39.18980016 0.0 0.0 0.0 39.18980016 0.0 0.0 0.0 39.18980016" Properties=species:S:1:pos:R:3 dft_energy_ryd=-322.40295485 molecule_idx=169 crystal_idx=147 pbc="F F F" O 16.75776031 18.12973598 -15.71612515 H 17.01158890 17.40805963 -15.11037038 H 17.25770412 23.83217818 -22.41781366 H 16.76672712 19.71320556 -17.49308669 N 17.84149262 18.16459830 -16.61782393 H 17.51487117 20.95856127 -19.39559435 C 17.66716477 19.08358258 -17.50807658 O 18.09602989 23.35079031 -22.54701408 N 18.06088240 22.41020365 -21.49571305 C 18.41472097 20.34816423 -19.47990921 C 18.65488308 19.31801195 -18.56306830 C 19.11566669 21.66626361 -21.51323279 C 19.32878679 20.60919831 -20.52395177 H 19.88603227 21.81013341 -22.28254694 C 19.83267962 18.54666011 -18.67933412 H 20.01957396 17.74989820 -17.95855138 C 20.48930148 19.83366148 -20.62999290 C 20.75362631 18.80381844 -19.70145791 H 21.20288728 20.01972839 -21.43356084 H 22.10229889 17.19080430 -19.02917375 C 21.97540285 17.99926676 -19.76197697 N 22.89030808 18.24213336 -20.64004254 O 23.97382970 17.35147257 -20.49914508 H 24.58207938 17.65616804 -21.19873620 21 Lattice="23.46663312 0.0 0.0 0.0 23.46663312 0.0 0.0 0.0 23.46663312" Properties=species:S:1:pos:R:3 dft_energy_ryd=-237.72533094 molecule_idx=170 crystal_idx=148 pbc="F F F" H 9.94487707 11.25607241 -10.66113727 H 10.11667568 9.68341629 -12.27180901 H 9.98277245 11.08538915 -13.40266021 C 10.62088644 10.25096746 -13.06903045 H 10.83001971 9.58090078 -13.91120824 H 11.13448464 14.33878229 -13.40450528 C 11.00715992 11.23544188 -10.36522030 H 11.11993017 9.78635495 -9.04439461 O 11.24879514 12.91989102 -11.94933207 H 11.16736562 11.97383996 -9.56422720 O 11.41174019 9.91392144 -9.96292468 C 11.84250591 13.55821243 -13.09986308 C 11.86887469 11.66813130 -11.56275283 H 11.98765975 12.83598362 -13.91710420 O 11.90748858 10.73040944 -12.62574589 H 12.81222850 14.02194565 -12.85058047 C 13.34270181 11.87935827 -11.17375533 O 13.49076889 12.94386993 -10.22073476 H 13.71475980 10.96040547 -10.70411259 H 12.85779056 13.64005204 -10.48487518 H 13.92702830 12.07316792 -12.09053999 22 Lattice="33.22656288 0.0 0.0 0.0 33.22656288 0.0 0.0 0.0 33.22656288" Properties=species:S:1:pos:R:3 dft_energy_ryd=-249.25728537 molecule_idx=171 crystal_idx=149 pbc="T T T" H 14.31831994 14.74315502 15.46460332 H 14.58222363 18.23238279 14.32422731 H 14.29328499 16.41381438 14.04152673 C 14.79974332 17.20089438 14.59208784 H 15.32094475 12.47006447 15.84234406 C 15.41093123 14.58758324 15.45279173 H 15.45746081 13.48068946 17.30513780 H 15.73849493 14.50894376 14.40112159 C 15.68913489 16.96216681 15.58804139 H 16.01195882 19.08157983 15.97639502 C 15.79612508 13.36522410 16.26660362 O 16.05740684 15.73088046 16.06019701 C 16.34512567 18.07397447 16.27007134 H 16.88420563 13.21826729 16.26653558 N 17.26360210 17.88527421 17.16452534 H 17.48710513 19.92320718 17.56856541 N 17.80498543 18.96749502 17.76164534 C 18.83194328 18.85684540 18.71521398 O 19.26308062 19.87155994 19.27950841 H 18.81066508 16.80018619 18.47426670 N 19.28764387 17.58261671 18.91268195 H 19.94352591 17.44110672 19.66982047 22 Lattice="33.22656288 0.0 0.0 0.0 33.22656288 0.0 0.0 0.0 33.22656288" Properties=species:S:1:pos:R:3 dft_energy_ryd=-249.25728537 molecule_idx=172 crystal_idx=149 pbc="F F F" H 14.31831994 14.74315502 -15.46460332 H 14.58222363 18.23238279 -14.32422731 H 14.29328499 16.41381438 -14.04152673 C 14.79974332 17.20089438 -14.59208784 H 15.32094475 12.47006447 -15.84234406 C 15.41093123 14.58758324 -15.45279173 H 15.45746081 13.48068946 -17.30513780 H 15.73849493 14.50894376 -14.40112159 C 15.68913489 16.96216681 -15.58804139 H 16.01195882 19.08157983 -15.97639502 C 15.79612508 13.36522410 -16.26660362 O 16.05740684 15.73088046 -16.06019701 C 16.34512567 18.07397447 -16.27007134 H 16.88420563 13.21826729 -16.26653558 N 17.26360210 17.88527421 -17.16452534 H 17.48710513 19.92320718 -17.56856541 N 17.80498543 18.96749502 -17.76164534 C 18.83194328 18.85684540 -18.71521398 O 19.26308062 19.87155994 -19.27950841 H 18.81066508 16.80018619 -18.47426670 N 19.28764387 17.58261671 -18.91268195 H 19.94352591 17.44110672 -19.66982047 23 Lattice="33.45131412 0.0 0.0 0.0 33.45131412 0.0 0.0 0.0 33.45131412" Properties=species:S:1:pos:R:3 dft_energy_ryd=-314.67028646 molecule_idx=173 crystal_idx=150 pbc="F F F" H 14.13075533 14.65456096 -15.88260382 H 14.16454869 16.08555453 -13.78546316 O 14.89455708 13.96836278 -18.17587474 C 14.84154455 15.46749055 -15.74398733 C 14.87179115 16.26045192 -14.59627445 C 15.81752955 17.28256358 -14.50434939 H 15.85957733 14.08461096 -20.27863990 H 15.90512297 17.93445459 -13.63728802 C 15.75923644 14.84592604 -17.98867124 C 15.76795048 15.72794372 -16.76279302 C 16.69342030 17.48359255 -15.57960112 N 16.79831177 14.48629771 -20.14535474 N 16.67646433 16.72346984 -16.69425902 N 16.77905305 15.08272965 -18.86460610 H 17.44282505 13.68739202 -20.10830324 H 17.31585807 15.93974653 -18.75257266 C 17.70027030 18.60358525 -15.48548942 O 17.77430473 19.35044232 -14.49008222 H 18.25512209 18.25610189 -17.43013147 N 18.51586082 18.73779870 -16.57229902 H 19.05310402 20.51929089 -15.96320016 N 19.33874871 19.87832607 -16.71795439 H 20.30129795 19.59656163 -16.49745601 22 Lattice="29.117695320000003 0.0 0.0 0.0 29.117695320000003 0.0 0.0 0.0 29.117695320000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-323.06084936 molecule_idx=174 crystal_idx=151 pbc="F F F" H 11.47425839 15.47454379 -15.98655390 H 11.58122697 16.56527131 -14.57943217 C 12.15471924 16.10295624 -15.39437228 H 12.56300582 16.88990269 -16.04187591 S 12.62727601 13.92224520 -13.82538851 C 13.30382933 15.27732874 -14.81743932 H 13.78231929 12.33974375 -12.54540636 H 13.98340637 15.91388323 -14.22786426 H 14.07278679 14.45974961 -11.26557853 C 14.14762820 13.24089532 -13.06110312 S 14.34248316 14.67508177 -16.26109960 C 14.79604669 14.19028254 -12.04708788 O 14.85374210 15.93401430 -16.91877297 H 15.13439562 15.11799813 -12.52609649 S 15.33573006 12.56635615 -14.28297995 H 15.66927926 13.71078384 -11.58401405 C 15.76539674 14.06530190 -15.20289503 H 15.99460793 14.90232935 -14.52473928 H 16.73280092 12.94406557 -16.80367951 C 16.94970041 13.77996601 -16.12392889 H 17.16948108 14.67330122 -16.72266530 H 17.83272742 13.52084718 -15.52387446 21 Lattice="38.580479280000006 0.0 0.0 0.0 38.580479280000006 0.0 0.0 0.0 38.580479280000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-351.47852412 molecule_idx=175 crystal_idx=152 pbc="F F F" H 14.66852078 22.13899519 -16.85743428 C 15.54932884 21.72539631 -17.34034220 S 15.73744882 20.02060016 -17.43958008 C 16.60157007 22.40208213 -17.92275739 H 16.66829750 23.48754767 -17.96309453 C 17.24999170 20.18777778 -18.27303279 C 17.57840317 21.52407886 -18.45763862 N 17.67041794 17.75579110 -18.55926986 C 17.99408262 19.02630092 -18.67535443 H 18.48942758 21.83972925 -18.96104706 N 18.72266830 17.02232322 -19.09090957 O 19.23363242 19.20025642 -19.27173068 C 19.62420877 17.88939757 -19.49950714 C 20.89404894 17.64117456 -20.12330240 S 21.36309030 16.03043462 -20.56756713 H 21.77763964 19.62582556 -20.25117817 C 21.87764239 18.56230070 -20.45582019 C 22.86170821 16.58968314 -21.19609446 C 23.00255888 17.95644568 -21.07006947 H 23.56307114 15.88032264 -21.62636371 H 23.88120086 18.50249535 -21.40686488 26 Lattice="36.107527680000004 0.0 0.0 0.0 36.107527680000004 0.0 0.0 0.0 36.107527680000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-403.6321916 molecule_idx=176 crystal_idx=153 pbc="F F F" H 14.98052006 20.34908027 -16.19502208 N 15.58634611 19.60267830 -16.51865481 H 15.40665044 19.12518474 -17.39745250 O 16.93981142 19.73837414 -14.65869781 H 16.38550646 18.43131823 -22.95206403 C 16.63863573 19.22254670 -15.74490754 S 16.79418304 18.65272587 -20.54566674 C 16.85767819 17.93646102 -22.10823647 O 16.96312675 17.54675931 -17.53326280 C 17.50858886 18.09940460 -16.31318637 C 17.54277126 16.74083738 -22.09812035 H 17.61876320 17.31358279 -15.55043352 H 17.70160821 16.13335115 -22.98683447 C 17.68531137 17.34323379 -19.84811844 C 18.08599492 17.34994838 -18.41961051 C 18.01550497 16.40137491 -20.79921434 H 18.60575435 16.41398521 -18.14549419 H 18.58508293 15.50437647 -20.56078286 C 18.91141895 18.64384711 -16.71932735 O 18.95148062 18.47787627 -18.15322726 H 19.01595565 19.71605049 -16.50659822 O 19.97778040 16.60784836 -15.91058094 C 20.06555827 17.82754892 -16.10891217 N 21.19979425 18.54834455 -15.87357164 H 21.25920106 19.53554289 -16.09744211 H 22.03475780 18.05550355 -15.57236579 13 Lattice="22.02562152 0.0 0.0 0.0 22.02562152 0.0 0.0 0.0 22.02562152" Properties=species:S:1:pos:R:3 dft_energy_ryd=-116.90793749 molecule_idx=177 crystal_idx=154 pbc="F F F" H 9.02380057 10.19523184 -10.04526218 H 9.09655000 12.30039068 -11.40128701 C 9.93745658 10.79172393 -9.91947179 C 9.97988028 12.13832581 -10.76868146 H 10.12958506 10.93532994 -8.84715922 H 10.17015061 13.04463047 -10.17798221 C 11.14312823 10.33689443 -10.73827103 C 11.19179609 11.54825530 -11.48661968 C 12.15630962 9.53680300 -11.16803984 C 12.23654307 11.46314122 -12.35462727 H 12.54020149 8.54838186 -10.94400689 H 12.69028652 12.08200798 -13.11997923 O 12.84618084 10.22075256 -12.17048118 22 Lattice="30.14132688 0.0 0.0 0.0 30.14132688 0.0 0.0 0.0 30.14132688" Properties=species:S:1:pos:R:3 dft_energy_ryd=-430.61070844 molecule_idx=178 crystal_idx=155 pbc="F F F" O 12.34968716 16.93233687 -13.71988216 H 12.92843839 14.09227949 -13.97651216 N 13.36456133 17.10829027 -14.40894610 O 13.73376616 18.17511947 -14.92040328 O 13.83825744 11.96486857 -16.22974535 O 13.77336811 13.51870232 -17.80509593 C 13.90012683 14.45280911 -14.31879262 N 14.01741705 13.11419078 -16.66110487 C 14.25699987 15.94297547 -14.61519941 C 14.58559864 14.07912279 -15.68945548 H 14.78727928 16.08745407 -16.94139718 C 14.92328193 15.57173970 -15.98845482 C 15.28734530 14.27677074 -13.59079101 H 15.43914018 13.76227351 -12.63919882 C 15.63956579 15.79170657 -13.86460906 C 15.95680740 13.86487671 -14.95573436 H 16.05984983 16.51793485 -13.16569255 C 16.28323043 15.38331635 -15.22296712 H 16.63639928 13.02894480 -15.13570397 N 17.58857121 15.84187016 -15.75100148 O 17.88389924 15.42940347 -16.88237717 O 18.27760113 16.57420608 -15.02812724 30 Lattice="42.87276756000001 0.0 0.0 0.0 42.87276756000001 0.0 0.0 0.0 42.87276756000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-347.2520059 molecule_idx=179 crystal_idx=156 pbc="F F F" H 17.61698158 22.27006499 -23.63027671 H 18.43854547 22.08527078 -22.08074226 N 18.41199605 21.95511776 -23.08709057 C 19.58328314 21.70639900 -23.72945146 N 19.60646491 21.70464684 -25.06366359 H 19.78224531 20.87131362 -16.80274850 H 19.94503499 21.55832134 -27.49723895 H 19.90638342 20.55329219 -19.27370613 C 20.65699864 21.21740336 -17.35477541 C 20.72508057 21.03115035 -18.73660916 N 20.74242688 21.52654303 -21.60760677 C 20.76945100 21.44154458 -22.95723081 C 20.81706828 21.42107372 -25.63940437 N 20.82525299 21.46631987 -27.00621618 H 21.65384204 21.99655924 -15.59580787 H 21.65583744 21.15011803 -27.49171265 C 21.70767857 21.84701021 -16.67469953 C 21.84979694 21.46125300 -19.46736575 C 21.87381343 21.30215599 -20.94089572 C 21.95830675 21.13561601 -23.68790062 N 21.98516022 21.12409549 -25.04361672 C 22.82614887 22.28728278 -17.39073192 C 22.90178930 22.09138818 -18.77293595 C 23.05463331 20.88777818 -21.67695493 N 23.09571002 20.82338664 -23.00891754 H 23.63869243 22.79965132 -16.87437926 H 23.76616603 22.45991752 -19.32538921 H 24.13685875 20.28256178 -20.03066964 N 24.20463368 20.53046693 -21.01211515 H 24.89998140 20.04855955 -21.57540907 16 Lattice="24.77259288 0.0 0.0 0.0 24.77259288 0.0 0.0 0.0 24.77259288" Properties=species:S:1:pos:R:3 dft_energy_ryd=-157.90634464 molecule_idx=180 crystal_idx=157 pbc="F F F" H 9.77632489 14.57079671 -11.87462624 H 9.86092612 13.38763651 -14.06765943 C 10.64906423 13.22879901 -13.33131961 C 10.60106897 13.89397588 -12.09937222 H 11.76944443 11.83766148 -14.57191068 C 11.70447441 12.36091941 -13.61796985 C 11.61814852 13.69661511 -11.15866156 H 11.59500896 14.22728090 -10.20657627 C 12.67127929 12.82243355 -11.44207020 C 12.71659187 12.14039511 -12.67006608 H 13.47791679 12.70179335 -10.71727741 H 14.13426831 10.68600266 -11.02317571 C 13.81323519 11.17612963 -13.02765181 N 14.50542020 10.63556526 -11.96526533 O 14.08772967 10.88701023 -14.20200576 H 15.17421943 9.90210652 -12.17951302 20 Lattice="25.35593004 0.0 0.0 0.0 25.35593004 0.0 0.0 0.0 25.35593004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.63277727 molecule_idx=181 crystal_idx=158 pbc="F F F" H 9.51572018 12.06083327 -11.44785328 H 9.47493512 13.10858549 -12.93170198 H 9.77714273 13.82695337 -11.32641306 C 9.93665638 12.93764644 -11.95230800 N 11.35668189 12.69729733 -12.15577318 O 11.63528961 11.25312169 -10.30308645 S 11.64209348 14.26675258 -14.33901305 C 12.10116958 11.83521201 -11.28009044 C 12.12075104 13.22611964 -13.15446736 H 13.20190693 10.98475683 -14.34228219 N 13.37196044 11.82876195 -11.77966723 C 13.53997462 12.65432308 -12.97980741 C 13.92089002 11.80316159 -14.20273476 H 13.91404921 12.44196731 -15.09551113 H 14.11425564 11.29832353 -11.33830521 H 14.28258672 14.37723724 -11.87080533 C 14.56037311 13.77952643 -12.74921383 H 14.58550150 14.42969074 -13.63346872 H 14.92737564 11.38292813 -14.06346935 H 15.55775355 13.34386876 -12.59109543 14 Lattice="25.52580324 0.0 0.0 0.0 25.52580324 0.0 0.0 0.0 25.52580324" Properties=species:S:1:pos:R:3 dft_energy_ryd=-300.23805057 molecule_idx=182 crystal_idx=159 pbc="F F F" O 10.36123153 12.68253455 -13.78668173 H 11.26629922 10.43810669 -13.24096816 C 11.47057094 12.49295425 -13.29732570 N 11.91602300 11.19288550 -13.02046011 N 12.00610216 14.77255358 -13.17954413 H 12.32631199 16.58231056 -13.12266049 C 12.45975133 13.57340548 -12.93851183 O 12.85427845 15.79610385 -12.87036765 C 13.13829736 10.79594942 -12.47962181 O 13.42763113 9.61899247 -12.27474915 C 13.80099039 13.22447693 -12.36561888 N 14.00941256 11.84833912 -12.19138528 O 14.67747492 14.03062265 -12.05824756 H 14.91179998 11.57693987 -11.80003251 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=183 crystal_idx=159 pbc="F F F" H 4.65475741 4.28451512 -5.02946366 H 4.95814306 5.79379859 -5.01337260 O 5.38709952 4.92168632 -4.95716376 29 Lattice="30.426354 0.0 0.0 0.0 30.426354 0.0 0.0 0.0 30.426354" Properties=species:S:1:pos:R:3 dft_energy_ryd=-469.82568273 molecule_idx=184 crystal_idx=160 pbc="F F F" O 11.64842050 15.65534650 -14.64559189 O 11.85213858 14.28988057 -14.06878011 H 12.15618615 16.23175678 -16.58144241 C 12.62282774 15.73068351 -15.72139724 H 12.86690629 12.69531391 -14.88301001 O 12.90147006 14.38368699 -16.07580334 C 12.99391540 13.78252996 -14.78560749 H 13.57031025 17.45169186 -14.82907859 C 13.87181625 16.45746780 -15.20823673 H 14.26811550 13.78153224 -13.06493895 C 14.31506662 14.15852014 -14.10035797 H 14.38950304 16.10918441 -13.12254694 C 14.61802280 15.67256222 -14.09928854 O 14.78725822 16.60209605 -16.30766981 O 15.54207749 12.33663982 -15.20056372 C 15.52363597 13.47372632 -14.75065498 C 16.10382241 16.72784243 -15.74340033 C 16.13313941 15.84716646 -14.46997880 H 16.31075634 17.78266547 -15.48048533 H 16.68397482 16.36040646 -13.67668354 C 16.71736888 14.43535611 -14.70525212 O 16.98400897 14.88806780 -17.08959015 H 17.05406477 16.83427649 -17.73797007 C 17.11796095 16.27019698 -16.79741055 H 17.32220299 14.13183714 -13.83460137 C 17.61398710 14.31036242 -15.94636736 H 17.87931804 13.26682193 -16.16788854 O 18.45698320 16.42893956 -16.23780476 O 18.83887711 15.04757745 -15.81173390 9 Lattice="15.50937024 0.0 0.0 0.0 15.50937024 0.0 0.0 0.0 15.50937024" Properties=species:S:1:pos:R:3 dft_energy_ryd=-71.51583125 molecule_idx=185 crystal_idx=161 pbc="F F F" H 6.31477748 7.95622729 -8.52970485 H 7.12980174 9.21014489 -7.53015339 C 7.23344018 8.56595736 -8.42443737 H 7.35828625 9.19551693 -9.31396072 H 7.44774693 6.27812161 -7.14689519 H 8.30465339 7.56939749 -6.23553555 C 8.33917047 6.93555072 -7.14269223 O 8.39489836 7.73897042 -8.32376838 H 9.24781246 6.32070054 -7.12343949 12 Lattice="19.01616696 0.0 0.0 0.0 19.01616696 0.0 0.0 0.0 19.01616696" Properties=species:S:1:pos:R:3 dft_energy_ryd=-190.96994983 molecule_idx=186 crystal_idx=162 pbc="F F F" S 8.10550191 7.49143591 -8.68758259 H 8.44785689 10.44765489 -7.77319082 C 8.99253760 8.48920855 -9.67580252 H 9.05593316 7.56719954 -11.58761764 N 9.33370379 8.34729384 -11.00189704 C 9.50455515 10.32899622 -8.04879372 N 9.58937232 9.71363289 -9.36401748 H 9.97906076 9.67537079 -7.30433523 H 10.00638006 11.30255013 -8.07914562 N 10.07751543 9.37858681 -11.51796362 C 10.21505126 10.19107103 -10.49398432 H 10.75619972 11.13066740 -10.52933752 26 Lattice="32.48398944 0.0 0.0 0.0 32.48398944 0.0 0.0 0.0 32.48398944" Properties=species:S:1:pos:R:3 dft_energy_ryd=-348.53165242 molecule_idx=187 crystal_idx=163 pbc="F F F" H 12.90364745 16.39778849 -19.51964602 H 12.93198295 16.60210733 -17.01575556 C 13.84467820 16.34177113 -18.97339628 C 13.84127652 16.45397516 -17.59387674 O 13.96586651 16.69893514 -14.85543882 H 14.45162269 15.78252075 -13.15357562 C 15.05502030 16.14938878 -19.67858169 H 15.03609827 16.06450438 -20.76464847 C 15.06139272 16.38192384 -16.89541331 N 15.07721928 16.51764953 -15.49803571 H 15.72449095 17.66720411 -13.17487971 O 15.33086337 15.65364668 -12.73021248 C 16.15000296 16.65843549 -13.33851673 C 16.26099549 16.06469026 -19.00318424 C 16.27646019 16.46160463 -14.83264865 C 16.27289139 16.18438486 -17.59962861 H 17.12678759 16.61034241 -12.84990696 H 17.21085209 15.91295313 -19.51129517 C 17.47746087 16.25739271 -15.52900188 N 17.48698625 16.11919750 -16.89551534 O 18.59722408 15.93701659 -17.53892495 H 18.79149276 16.29191309 -13.81194768 C 18.85008525 16.18407656 -14.89869455 O 19.49143707 14.92939646 -15.15424154 H 19.44610631 17.02279909 -15.30562418 H 19.59252540 14.90984890 -16.13287593 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=188 crystal_idx=163 pbc="F F F" O 4.78612234 4.68141579 -5.10283224 H 5.08934799 5.40626007 -5.67745766 H 5.12452967 4.91232414 -4.21971011 11 Lattice="18.91408428 0.0 0.0 0.0 18.91408428 0.0 0.0 0.0 18.91408428" Properties=species:S:1:pos:R:3 dft_energy_ryd=-94.26952615 molecule_idx=189 crystal_idx=164 pbc="F F F" H 8.23850000 9.70883841 -11.89605296 C 8.66568916 9.76792104 -10.89444913 H 8.80551448 10.29787771 -8.03556578 H 8.54502153 10.71008950 -10.35633501 H 9.43328408 7.78784001 -10.90272658 C 9.31686029 8.72613389 -10.35501920 C 9.85143119 9.97931747 -8.15199894 C 9.94115054 8.72610715 -9.00495135 H 10.29323868 9.78026023 -7.17005533 H 10.38845665 10.80859163 -8.63729848 O 10.52644034 7.71260991 -8.60113421 9 Lattice="17.66940588 0.0 0.0 0.0 17.66940588 0.0 0.0 0.0 17.66940588" Properties=species:S:1:pos:R:3 dft_energy_ryd=-203.05732268 molecule_idx=190 crystal_idx=165 pbc="F F F" O 7.00264141 8.01970642 -10.19575414 C 7.92015741 8.42438260 -9.52415279 O 7.98959804 6.98670598 -7.50966751 C 8.40996524 7.91128407 -8.16159415 O 8.74171592 9.47882463 -9.87329473 O 9.46452927 8.72044289 -7.78488115 H 9.55232413 10.70150935 -8.40561494 C 9.69888577 9.69476874 -8.81916046 H 10.71238855 9.55458105 -9.21808578 37 Lattice="43.599465 0.0 0.0 0.0 43.599465 0.0 0.0 0.0 43.599465" Properties=species:S:1:pos:R:3 dft_energy_ryd=-392.63905186 molecule_idx=191 crystal_idx=166 pbc="F F F" H 17.94390187 21.73039170 -20.79977525 H 18.02783534 22.66209705 -22.75133564 H 18.58741691 22.71947421 -18.57249257 H 18.81378549 23.91909921 -19.86667367 H 18.91808488 24.85403305 -23.63726282 H 19.03611844 24.80388156 -21.86193543 C 19.00031950 21.84017520 -20.51566088 C 19.16725236 22.95543748 -19.47622047 C 19.10819462 22.84661996 -22.83571529 H 19.34104997 20.88546995 -20.09686046 C 19.40606153 24.35018081 -22.79076960 H 19.44973106 22.42975057 -23.79170802 N 19.75132420 22.08704218 -21.75423774 H 20.22501676 23.05286775 -19.19661735 H 20.48862815 24.51902165 -22.86223670 C 21.06180197 21.73522061 -21.84891489 N 21.61934329 21.07227842 -20.79891707 N 21.72387316 22.05593735 -22.99498659 H 21.80267645 19.85314808 -18.61151584 H 22.23293632 23.12351911 -25.22654561 C 22.89373273 20.71618132 -20.99840829 C 22.84542258 19.61137426 -18.77069391 C 22.99295559 21.63001231 -23.02295441 C 23.22203468 22.68510818 -25.26568497 N 23.48401981 19.99623746 -19.93499627 N 23.65852885 20.95566645 -22.07361980 N 23.70011174 21.93329772 -24.20845637 H 23.63157390 18.48657342 -17.04423466 C 23.77985573 18.93443199 -18.02111429 C 24.22239214 22.70331648 -26.21053412 H 24.20218827 23.20211679 -27.17307689 N 24.79112957 19.59467369 -19.97089242 N 24.96639087 21.46550559 -24.43083758 C 24.96462292 18.95539115 -18.81279432 C 25.27585307 21.93064699 -25.64226586 H 25.93806674 18.53209129 -18.58248956 H 26.24731539 21.69327555 -26.06811113 20 Lattice="29.92430196 0.0 0.0 0.0 29.92430196 0.0 0.0 0.0 29.92430196" Properties=species:S:1:pos:R:3 dft_energy_ryd=-491.44981604 molecule_idx=192 crystal_idx=167 pbc="F F F" O 12.69303539 14.14361404 -15.07578345 H 12.96429513 15.90626062 -13.07622800 O 13.90725657 14.78883283 -17.18580655 S 13.90326962 14.18676214 -15.86879719 C 13.94144532 16.17701130 -12.65998150 H 13.93398630 16.15644216 -11.56285620 H 13.98457831 11.94429735 -16.54072161 H 14.30989601 17.13637172 -13.04217033 O 14.59622228 13.61320971 -12.90515915 H 14.73628815 12.20235257 -14.90926301 C 14.65199393 12.57193574 -15.93743303 N 15.07334127 15.08594633 -14.92684595 S 15.10875519 14.94023669 -13.17877847 H 15.63142168 12.68362416 -16.41706708 C 15.85989080 16.12935704 -15.50376554 O 15.98777517 17.22476333 -14.97901261 N 16.50325251 15.71261487 -16.67978674 O 16.44548246 15.31990312 -12.78049221 C 17.13462833 16.35907069 -17.51443545 O 17.76149318 16.84570115 -18.38392352 13 Lattice="23.61835476 0.0 0.0 0.0 23.61835476 0.0 0.0 0.0 23.61835476" Properties=species:S:1:pos:R:3 dft_energy_ryd=-175.3694492 molecule_idx=193 crystal_idx=168 pbc="F F F" H 10.05216605 10.51573145 -9.76616312 S 10.90764498 12.81902702 -11.76936661 C 11.10357900 10.84111119 -9.72735675 H 11.18780966 11.59023921 -8.92521604 C 11.57906023 11.37370238 -11.04408603 H 11.70327996 14.43930501 -14.03219871 H 11.71469784 9.97124204 -9.44834955 C 12.00815666 12.62305617 -13.12905854 N 11.96743905 13.47646268 -14.22201360 C 12.54559333 10.88120114 -11.87987925 N 12.79645072 11.57662751 -13.05013868 H 12.78771333 13.38768888 -14.82038286 H 13.12655493 9.98475110 -11.66593603 20 Lattice="27.65694456 0.0 0.0 0.0 27.65694456 0.0 0.0 0.0 27.65694456" Properties=species:S:1:pos:R:3 dft_energy_ryd=-271.32164034 molecule_idx=194 crystal_idx=169 pbc="F F F" H 11.36634671 14.69486428 -15.29487726 S 12.37791543 12.67080545 -16.32630147 H 12.24296227 15.13154745 -16.80669278 C 12.23696263 14.47748551 -15.92692150 H 12.20655983 12.55007457 -13.45643338 H 13.30930086 14.08825623 -11.89650019 H 13.56121283 11.13341695 -12.27228839 C 13.30389641 12.57952119 -13.57095380 C 13.54739199 14.42528562 -15.10951105 C 13.67411411 12.89016942 -15.02610185 O 13.40554173 14.92610634 -13.75090599 C 13.80205566 13.86866901 -12.86190608 O 13.89811649 11.34983141 -13.15958924 H 14.38837669 14.93000840 -15.60584832 H 14.64620658 12.44632327 -15.26961957 H 15.23924840 15.05711995 -11.02781217 O 15.20317959 13.78406175 -12.69557133 C 15.73290009 14.93370435 -12.00919733 H 15.58805937 15.84996490 -12.60310830 H 16.80267475 14.74580637 -11.86288237 18 Lattice="27.35027316 0.0 0.0 0.0 27.35027316 0.0 0.0 0.0 27.35027316" Properties=species:S:1:pos:R:3 dft_energy_ryd=-214.24514286 molecule_idx=195 crystal_idx=170 pbc="F F F" H 13.12320447 13.62133505 -17.39070563 H 13.48917874 12.91396073 -9.97501502 H 13.49989641 11.35161472 -11.78888449 N 13.52719603 13.28842126 -10.91491659 C 13.54506147 12.41795580 -11.98721219 H 13.55297719 15.29168733 -10.20878683 H 13.54994285 11.90426795 -17.04408539 C 13.57879000 14.67785624 -11.10293816 C 13.61937541 12.91961696 -13.25179671 C 13.65257518 15.19707623 -12.35229435 N 13.65159957 12.27134039 -14.45224963 N 13.67962981 14.33250520 -13.44068335 H 13.69206657 16.26013840 -12.57569831 C 13.73488454 13.22885651 -15.38246792 C 13.75904255 14.59516512 -14.81600064 C 13.80250328 12.95193271 -16.84226830 O 13.82633701 15.72103874 -15.34666197 H 14.81550557 13.15499736 -17.22710131 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=196 crystal_idx=170 pbc="F F F" O 4.66558896 4.81945841 -5.11570659 H 4.76277053 5.71676220 -4.75109580 H 5.57164051 4.46377940 -5.13319762 15 Lattice="25.74277524 0.0 0.0 0.0 25.74277524 0.0 0.0 0.0 25.74277524" Properties=species:S:1:pos:R:3 dft_energy_ryd=-371.92869406 molecule_idx=197 crystal_idx=171 pbc="F F F" O 11.59143110 10.75324158 -12.03046595 O 11.99246949 10.89254256 -14.62548398 C 12.16164070 11.76257874 -12.45282581 H 11.59385433 10.28256674 -13.94563385 O 12.23934093 12.82545677 -10.33123387 N 12.40695073 11.93987312 -13.80961943 N 12.63761401 12.81380214 -11.65643081 C 13.07662188 12.99583813 -14.45953429 H 12.95508678 12.37286470 -9.83517794 C 13.31235309 13.94817363 -12.12895171 O 13.28559628 13.06166373 -15.65567188 N 13.46910831 13.96175275 -13.51092305 O 13.75560985 14.85864160 -11.42389065 O 14.19184598 15.03923775 -14.01130094 H 14.37623951 15.53752897 -13.16861868 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=198 crystal_idx=171 pbc="F F F" O 4.68180649 5.16991063 -5.16642505 H 4.91607423 5.14059518 -4.22207415 H 5.40211928 4.68949419 -5.61150081 17 Lattice="24.508733760000002 0.0 0.0 0.0 24.508733760000002 0.0 0.0 0.0 24.508733760000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-280.35681865 molecule_idx=199 crystal_idx=172 pbc="F F F" O 11.31907622 10.42876667 -9.87629490 O 11.83741950 9.55293368 -13.01849967 H 12.03907449 13.14834693 -14.54200516 H 12.13181102 15.16804269 -13.35199303 C 12.13070914 13.11390340 -13.45946925 N 12.17690161 14.30939845 -12.80968435 C 12.12115833 10.63313470 -13.50156216 C 12.19036971 11.92656281 -12.75380118 C 12.28781067 14.38566401 -11.44069025 C 12.29468587 11.95510922 -11.32925024 C 12.39945019 10.74210356 -10.43963660 H 12.32121176 15.38725857 -11.01784205 C 12.34000953 13.23185948 -10.70482900 H 12.41590597 13.28818440 -9.62064929 O 12.40672965 10.81111649 -14.84434999 H 12.31879497 9.92451424 -15.25459938 O 13.57526193 10.29948128 -10.34122401 36 Lattice="34.38921528 0.0 0.0 0.0 34.38921528 0.0 0.0 0.0 34.38921528" Properties=species:S:1:pos:R:3 dft_energy_ryd=-361.24554883 molecule_idx=200 crystal_idx=173 pbc="F F F" O 13.62743291 18.74677324 -13.94529171 C 14.32601367 17.96333551 -14.50697262 H 14.57049140 18.23999864 -17.28999523 H 14.96378476 18.63173758 -19.74781039 N 15.07175474 17.10722882 -14.94448622 C 15.18829588 17.34334965 -17.36827684 C 15.53450357 16.66084354 -16.19212666 C 15.78407795 17.00964510 -18.58867591 C 15.89557784 18.05325754 -19.67562721 H 16.06721157 17.57125804 -20.64712398 C 16.49326842 15.62841356 -16.21594459 C 16.51009079 15.80741581 -18.65253942 H 16.64987902 15.27501616 -14.09690968 H 16.66754750 20.09861532 -19.29991272 H 16.84424317 20.10074205 -16.86843855 C 16.85810694 15.13601562 -17.47767504 H 16.92787642 15.47972174 -19.60514810 C 17.09718676 19.09383292 -19.40802249 C 17.29539345 15.29065268 -14.98449011 H 17.45715170 18.91198744 -14.78576838 C 17.53000455 19.25283478 -16.91388678 H 17.54408450 14.28863198 -17.52632445 H 17.73666298 14.29206274 -15.10223823 H 17.74201118 19.09490324 -20.29610644 C 17.87575166 18.58353725 -15.73796520 C 17.89652569 18.75770565 -18.17436062 H 18.29730365 16.83047210 -13.74169833 C 18.48504433 16.34197723 -14.70680592 C 18.60118912 17.38079677 -15.79743536 C 18.85434389 17.72397194 -18.19367732 C 19.19890022 17.04388920 -17.01604858 N 19.31922090 17.27364395 -19.43948267 H 19.41966971 15.77059122 -14.61731005 H 19.81657711 16.14680033 -17.09136432 C 20.05660501 16.40700993 -19.87002258 O 20.74836018 15.61347382 -20.42618056 14 Lattice="23.69609424 0.0 0.0 0.0 23.69609424 0.0 0.0 0.0 23.69609424" Properties=species:S:1:pos:R:3 dft_energy_ryd=-178.98907215 molecule_idx=201 crystal_idx=174 pbc="F F F" O 8.70523971 13.08496478 -11.51443210 O 9.20116699 10.10800950 -13.06959290 C 9.64555915 12.37171837 -11.79331759 C 9.87983559 10.94819050 -12.51928834 C 11.14607743 12.41032674 -11.61017261 C 11.34945592 11.15742393 -12.22801303 H 12.05928934 14.15122228 -10.65328080 C 12.20563479 13.17931176 -11.12343532 C 12.62289385 10.60250752 -12.37691177 H 12.79219938 9.63416480 -12.84536632 C 13.48349540 12.63273793 -11.28404784 C 13.68694884 11.37089301 -11.89273678 H 14.35361531 13.19023780 -10.93670446 H 14.70602942 10.99573218 -11.99014125 37 Lattice="43.94349792 0.0 0.0 0.0 43.94349792 0.0 0.0 0.0 43.94349792" Properties=species:S:1:pos:R:3 dft_energy_ryd=-379.07608815 molecule_idx=202 crystal_idx=175 pbc="F F F" H 16.34446660 21.92309681 -19.60450658 H 16.88972203 20.88446833 -21.80498834 C 17.23762257 22.22918503 -20.14728072 C 17.54484935 21.64776100 -21.38467405 H 17.88533608 23.68741074 -18.66958501 C 18.08463120 23.20257805 -19.62614622 C 18.68424351 22.02868256 -22.09909873 H 18.90128027 21.55471523 -23.05357461 C 19.23724260 23.61146472 -20.31994093 C 19.53781673 23.01157144 -21.57113204 O 19.87463858 25.20298030 -18.64759195 C 20.09476143 24.66630613 -19.73787973 H 20.07728088 23.25664458 -24.19644329 O 20.67621819 23.44470460 -22.20629835 C 20.91945005 22.96081190 -23.54891762 H 20.97168639 24.97343039 -20.35020753 H 20.99875163 21.86187322 -23.54047565 H 22.15505514 24.67944409 -23.98363665 C 22.22380705 23.58236831 -24.02977001 H 22.36889423 23.30214816 -25.08377735 H 22.84152161 19.52120841 -24.11054227 H 23.30161189 23.39625724 -22.14909043 C 23.43307120 23.14460299 -23.21398159 O 23.50313858 17.66944802 -23.57319211 O 23.54672744 21.70888322 -23.35476989 C 23.54489855 18.90143606 -23.50904235 H 24.35214854 23.62473923 -23.58840394 C 24.49599309 21.06505027 -22.60099858 C 24.50336034 19.64678594 -22.66392489 H 25.41563823 17.84637378 -21.96655948 C 25.43252510 21.73565008 -21.79735677 C 25.44529983 18.93497920 -21.90001035 H 25.44437977 22.82205967 -21.74257143 C 26.36166512 20.99689762 -21.05825281 C 26.37090093 19.59586480 -21.09805812 H 27.08946627 21.52764201 -20.44435443 H 27.09405513 19.03463200 -20.50712140 37 Lattice="43.94349792 0.0 0.0 0.0 43.94349792 0.0 0.0 0.0 43.94349792" Properties=species:S:1:pos:R:3 dft_energy_ryd=-379.07608815 molecule_idx=203 crystal_idx=175 pbc="F F F" H 16.34446660 22.01658731 -19.60450658 H 16.88972203 23.05521579 -21.80498834 C 17.23762257 21.71049909 -20.14728072 C 17.54484935 22.29192312 -21.38467405 H 17.88533608 20.25227338 -18.66958501 C 18.08463120 20.73710607 -19.62614622 C 18.68424351 21.91100156 -22.09909873 H 18.90128027 22.38496889 -23.05357461 C 19.23724260 20.32821940 -20.31994093 C 19.53781673 20.92811268 -21.57113204 O 19.87463858 18.73670382 -18.64759195 H 20.07728088 20.68303954 -24.19644329 C 20.09476143 19.27337799 -19.73787973 O 20.67621819 20.49497952 -22.20629835 C 20.91945005 20.97887222 -23.54891762 H 20.97168639 18.96625373 -20.35020753 H 20.99875163 22.07781090 -23.54047565 H 22.15505514 19.26024003 -23.98363665 C 22.22380705 20.35731581 -24.02977001 H 22.36889423 20.63753596 -25.08377735 H 22.84152161 24.41847571 -24.11054227 H 23.30161189 20.54342688 -22.14909043 C 23.43307120 20.79508113 -23.21398159 O 23.50313858 26.27023610 -23.57319211 O 23.54672744 22.23080090 -23.35476989 C 23.54489855 25.03824806 -23.50904235 H 24.35214854 20.31494489 -23.58840394 C 24.49599309 22.87463385 -22.60099858 C 24.50336034 24.29289818 -22.66392489 H 25.41563823 26.09331034 -21.96655948 C 25.43252510 22.20403404 -21.79735677 C 25.44529983 25.00470492 -21.90001035 H 25.44437977 21.11762445 -21.74257143 C 26.36166512 22.94278650 -21.05825281 C 26.37090093 24.34381932 -21.09805812 H 27.08946627 22.41204211 -20.44435443 H 27.09405513 24.90505212 -20.50712140 20 Lattice="31.46109876 0.0 0.0 0.0 31.46109876 0.0 0.0 0.0 31.46109876" Properties=species:S:1:pos:R:3 dft_energy_ryd=-275.00742781 molecule_idx=204 crystal_idx=176 pbc="F F F" H 12.41381573 15.10935844 -14.15956283 N 13.11873618 15.83254051 -14.06975006 H 13.21626349 16.34184069 -13.19691734 N 14.18786000 14.85812801 -15.89018417 C 14.23250850 15.73034070 -14.85692187 S 15.15673380 13.63087257 -17.96664947 C 15.29446234 14.80743324 -16.65287570 C 15.36693043 16.53524926 -14.59605825 N 15.35294431 17.42942025 -13.46712609 H 15.36959668 18.41391462 -13.74558438 H 16.12735342 17.26276779 -12.81967712 N 16.42910995 15.51280577 -16.52225911 C 16.44688431 16.38734417 -15.48179514 C 16.79115263 13.76536196 -18.74014965 H 16.82687367 12.98160435 -19.50779884 H 16.92949017 14.75171640 -19.19892872 H 17.57536407 13.59653158 -17.99334470 N 17.58448572 17.15816709 -15.35584540 H 17.75340402 17.62569497 -14.47206458 H 18.39605520 16.83893225 -15.87653119 25 Lattice="30.09576276 0.0 0.0 0.0 30.09576276 0.0 0.0 0.0 30.09576276" Properties=species:S:1:pos:R:3 dft_energy_ryd=-175.6222819 molecule_idx=205 crystal_idx=177 pbc="F F F" H 11.92111090 15.52860641 -14.28008003 H 11.98667881 15.20466386 -16.02829574 H 12.04055979 13.86087579 -14.89038568 C 12.38810733 14.89067467 -15.05272389 H 12.86512534 17.14855552 -16.08024978 H 13.13353126 13.19857223 -13.25478726 N 13.78572770 16.95429154 -16.46509352 C 13.89669751 14.97390610 -15.04423872 N 14.04037466 12.96793882 -13.65209597 H 14.28281569 17.81025304 -16.69806345 C 14.54871339 16.00784085 -15.75205462 H 14.63793120 12.50780234 -12.96959876 C 14.67149131 14.01718800 -14.35252042 C 15.95926406 16.06727353 -15.81038159 C 16.08357361 14.05625252 -14.40497519 H 16.35513333 18.16653403 -16.23190688 H 16.41270922 17.11529326 -17.66132416 C 16.65037735 17.16141821 -16.58456781 C 16.68731447 15.08084825 -15.13893651 H 16.67762357 11.99673863 -14.03236676 H 16.73299469 13.03500533 -12.59273967 C 16.90851598 13.01825428 -13.68448756 H 17.73972350 17.08442579 -16.47395294 H 17.77922307 15.11637383 -15.18123287 H 17.97973275 13.19546365 -13.84799073 9 Lattice="16.49881548 0.0 0.0 0.0 16.49881548 0.0 0.0 0.0 16.49881548" Properties=species:S:1:pos:R:3 dft_energy_ryd=-155.83306443 molecule_idx=206 crystal_idx=178 pbc="F F F" O 6.52400008 8.06162479 -8.57942155 H 6.79043326 8.64688125 -7.82339899 C 7.68830778 7.53793966 -9.05640372 O 7.76078881 6.78837779 -10.01975721 N 8.68947321 8.97250471 -7.39072852 H 9.09776583 9.83833698 -7.75633430 N 8.81404181 7.90871412 -8.31028805 H 9.13851530 8.72667867 -6.50639568 H 9.70725301 7.72952111 -8.76785103 10 Lattice="18.919164600000002 0.0 0.0 0.0 18.919164600000002 0.0 0.0 0.0 18.919164600000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-163.83528621 molecule_idx=207 crystal_idx=179 pbc="F F F" H 7.14859486 8.96929132 -9.98060680 C 8.22481947 8.77221710 -9.98768645 O 8.40993301 10.75608491 -8.60683389 H 8.44158307 7.79190161 -9.53609779 H 8.61597072 8.71954217 -11.01397483 C 8.94798647 9.84274606 -9.21750118 C 10.49802088 9.70674271 -9.24469176 O 11.07990421 8.82117964 -9.85926995 O 11.11618007 10.67564125 -8.51933278 H 12.08090311 10.50854913 -8.59790047 38 Lattice="40.1154768 0.0 0.0 0.0 40.1154768 0.0 0.0 0.0 40.1154768" Properties=species:S:1:pos:R:3 dft_energy_ryd=-444.17917829 molecule_idx=208 crystal_idx=180 pbc="F F F" H 13.74204984 23.22385770 16.97319205 H 14.53006822 25.56424874 17.47667271 C 14.69903140 23.38897942 17.46693815 C 15.12162598 24.69072838 17.73996101 H 15.16125022 21.28703883 17.59389222 C 15.49770941 22.29981280 17.81879372 O 16.04779322 27.17417381 18.41808839 C 16.35881730 24.85738137 18.37115540 C 16.74540841 22.47201713 18.46179489 N 16.82761727 26.23993207 18.66494850 H 17.10886980 20.33879274 18.49334701 C 17.17009162 23.78919627 18.73401276 C 17.53451245 21.29817357 18.80278593 O 17.96705066 26.37775738 19.13943405 H 18.12219905 23.99585059 19.21746906 C 18.72935526 21.27639572 19.45589027 H 19.01400227 19.13195623 19.38705446 H 19.17910229 22.21270142 19.79963068 C 19.45514754 20.07398869 19.72961542 C 20.65686749 20.03802735 20.38240210 H 20.93291526 17.89931494 20.31238709 H 21.09801400 20.98005832 20.72496463 C 21.38265996 18.83562051 20.65612842 H 21.98981968 16.11616354 20.89454588 O 22.14495532 13.73425216 20.97258084 C 22.57750249 18.81384337 21.30923247 C 22.94193367 16.32281824 21.37801114 H 23.00314456 19.77322375 21.61866987 N 23.28444181 13.87207288 21.44708271 C 23.36660372 17.63999939 21.65022242 C 23.75319135 15.25464233 21.74086017 O 24.06422850 12.93786326 21.69391901 C 24.61430820 17.81220482 22.29322667 H 24.95076229 18.82498121 22.51812526 C 24.99039829 15.42128913 22.37206207 C 25.41298185 16.72304663 22.64508151 H 25.58195161 14.54777783 22.63534447 H 26.36996785 16.88816748 23.13882665 34 Lattice="35.40199824 0.0 0.0 0.0 35.40199824 0.0 0.0 0.0 35.40199824" Properties=species:S:1:pos:R:3 dft_energy_ryd=-351.81822197 molecule_idx=209 crystal_idx=181 pbc="F F F" H 15.40351045 20.08850053 -19.38146373 H 15.38767755 14.94680804 -18.34468323 H 15.47847011 17.78341391 -18.88043664 H 15.57151311 15.57983124 -20.43661633 N 15.88190655 18.08495797 -19.77312552 H 16.21833498 19.23955222 -17.18892563 N 16.26852429 15.44302065 -18.45471304 C 16.27796310 19.49964577 -19.70111936 C 16.51443693 15.72516140 -19.88860955 H 16.58796394 19.84265602 -20.69709927 H 17.12243121 17.12742792 -17.37454968 H 16.88761742 13.96595051 -17.07491452 C 16.98022283 17.16425953 -20.11047593 N 17.17815115 19.48723078 -17.42160627 H 17.24489276 17.31170342 -21.16877938 H 17.26187678 15.02558020 -20.30332164 C 17.33281266 14.71984135 -17.74096301 C 17.47052182 19.73763295 -18.75591297 N 17.91454129 16.89006288 -16.77115926 H 17.90125277 17.34520782 -19.52012280 H 17.99828972 14.17084855 -18.43175356 C 18.18841041 19.26952597 -16.42829070 C 18.25911296 15.56153447 -16.84091778 C 18.56687395 17.94375454 -16.10542337 O 18.60285923 20.02603713 -19.15201883 H 18.52795386 21.35962550 -16.11677262 C 18.82258122 20.35317627 -15.82183529 O 19.20435545 15.02198259 -16.25218981 C 19.57008527 17.73408723 -15.14233274 H 19.86335436 16.71690328 -14.89958968 C 19.82483990 20.14002007 -14.87217990 C 20.18579806 18.83132541 -14.53594191 H 20.32002231 20.98890454 -14.40239325 H 20.96315883 18.65614659 -13.79208025 38 Lattice="49.29434496 0.0 0.0 0.0 49.29434496 0.0 0.0 0.0 49.29434496" Properties=species:S:1:pos:R:3 dft_energy_ryd=-874.41849233 molecule_idx=210 crystal_idx=182 pbc="F F F" O 18.52329191 24.17060324 28.40171227 O 18.84574527 26.32983963 28.02741806 N 19.09306077 25.13707735 27.95026680 O 20.29642745 24.75592007 27.18010419 H 20.26765220 26.48143546 25.97229394 C 20.96732085 25.92255500 26.60981205 H 21.32686121 26.57804659 27.41554416 O 21.83460865 24.94391606 24.55629025 C 22.10690419 25.39701403 25.81610554 N 23.02256401 24.52603027 23.95767315 C 23.44808680 25.29149023 26.07212999 H 23.55966212 26.37772157 27.92331828 C 23.97941536 24.73707020 24.85887937 C 24.14440462 25.65420941 27.33760582 O 24.12852869 23.20674480 19.71993265 O 24.16825224 25.38320990 19.31621392 H 24.22157203 23.03144914 22.27486601 O 24.25032312 24.39898947 28.09025456 N 24.37105089 24.37907898 19.96340450 N 24.87320080 24.59393420 29.40630282 O 25.00589079 23.55007564 30.00708696 O 25.03259817 24.66901404 21.24231385 O 25.15710187 25.74008512 29.71980751 H 25.15159629 26.04741189 27.15193192 C 25.20677422 23.46111200 22.05497700 C 25.36969302 24.44815695 24.50988458 H 25.81542273 22.73513590 21.49627580 C 25.90508777 23.90881429 23.29205069 N 26.33321173 24.72213688 25.38732351 C 27.25631116 23.89982588 23.51214184 O 27.53061956 24.37778924 24.76165120 H 28.10196208 22.78689919 21.89517599 C 28.40927195 23.51480845 22.65951342 O 28.84229586 24.75588938 22.01547882 H 29.23061991 23.09568159 23.25721892 N 29.98740777 24.53929496 21.10723458 O 30.35538803 25.57071606 20.59393982 O 30.39183622 23.39283939 20.99788751 22 Lattice="41.74864092 0.0 0.0 0.0 41.74864092 0.0 0.0 0.0 41.74864092" Properties=species:S:1:pos:R:3 dft_energy_ryd=-475.9850295 molecule_idx=211 crystal_idx=183 pbc="F F F" H 19.16022326 25.40244503 -24.15849013 S 19.40445348 21.72605000 -21.24636226 N 19.59323930 23.61016243 -23.16854578 S 19.54511432 19.93888248 -20.26200170 C 19.78841114 24.51669719 -24.12426775 H 20.06638369 16.21319766 -17.48087753 N 20.20182693 18.05148691 -18.46769980 C 20.59642491 17.15743839 -17.56366447 N 20.52950366 22.63916399 -23.41846511 C 20.85310308 24.14371570 -24.99761904 C 20.60588647 21.52003896 -22.57222987 C 20.92673872 20.23069545 -19.14237046 H 21.23133059 24.68679339 -25.85556435 N 21.06291531 19.10682909 -18.30920659 C 21.30824135 22.93700951 -24.52086681 C 21.71388957 17.62480818 -16.81025752 S 21.64794786 20.28460679 -22.79515583 C 21.98888268 18.87667514 -17.30857326 S 21.90262833 21.53555430 -19.07342981 H 22.24175780 17.10911984 -16.01630144 H 22.09232767 22.25929648 -24.83603335 H 22.73425194 19.62481508 -17.06749916 36 Lattice="38.037202560000004 0.0 0.0 0.0 38.037202560000004 0.0 0.0 0.0 38.037202560000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-376.34211918 molecule_idx=212 crystal_idx=184 pbc="F F F" H 15.39204235 18.00589311 17.32323498 H 16.26664084 18.33928550 15.03213858 H 16.37897407 19.86068430 15.95588340 C 16.47640650 18.06086387 17.15181122 C 16.78094975 18.84049532 15.86991739 H 16.85046172 17.02789229 17.07888022 S 17.11757741 18.84270568 18.67065573 H 18.09291608 20.98790057 20.05927447 C 18.27642605 18.90214533 15.54440305 H 18.44382830 19.41152712 14.58544031 H 18.49470792 16.52767804 19.83767417 H 18.60803594 18.60338539 21.03743684 H 18.69994288 17.88925178 15.45727017 H 18.87263266 20.73395069 22.51078247 C 18.93096387 18.90302962 18.28667760 H 18.96510651 16.89361562 17.40487185 C 19.15225975 21.04480507 19.76253236 H 19.19180104 21.66292147 18.85518608 S 19.25338003 19.87040469 16.74273497 C 19.51455711 17.48234866 18.15057449 C 19.52160139 16.71473528 19.47786651 H 19.56963406 22.69009696 21.11301106 C 19.65776426 18.75230674 20.71637503 C 19.66631428 19.62833668 19.44473472 C 19.91548092 20.80638491 22.15771287 C 19.96087697 21.68477035 20.89909977 O 20.13240486 15.44851250 19.34877875 O 20.25329178 17.45852325 20.46725694 H 20.38564193 18.74654340 22.73477409 C 20.44487301 19.39849714 21.85170316 H 20.49916473 21.25726962 22.97330872 H 20.56044287 17.57066754 17.81139831 H 20.72281796 19.70016629 19.12594526 H 21.01016302 21.80747218 20.58046587 H 21.04694981 15.60490105 19.04167625 H 21.50364552 19.45070987 21.54919036 36 Lattice="38.037202560000004 0.0 0.0 0.0 38.037202560000004 0.0 0.0 0.0 38.037202560000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-376.34211918 molecule_idx=213 crystal_idx=184 pbc="F F F" H 15.39204235 20.02803344 -20.71069158 H 16.26664084 19.69464105 -23.00178798 H 16.37897407 18.17324225 -22.07804316 C 16.47640650 19.97306268 -20.88211534 C 16.78094975 19.19343123 -22.16400917 H 16.85046172 21.00603426 -20.95504634 S 17.11757741 19.19122087 -19.36327083 H 18.09291608 17.04602598 -17.97465209 C 18.27642605 19.13178122 -22.48952351 H 18.44382830 18.62239943 -23.44848625 H 18.49470792 21.50624851 -18.19625239 H 18.60803594 19.43054116 -16.99648972 H 18.69994288 20.14467477 -22.57665639 H 18.87263266 17.29997586 -15.52314409 C 18.93096387 19.13089693 -19.74724896 H 18.96510651 21.14031093 -20.62905471 C 19.15225975 16.98912148 -18.27139420 H 19.19180104 16.37100508 -19.17874048 S 19.25338003 18.16352186 -21.29119159 C 19.51455711 20.55157789 -19.88335207 C 19.52160139 21.31919127 -18.55606005 H 19.56963406 15.34382959 -16.92091550 C 19.65776426 19.28161981 -17.31755153 C 19.66631428 18.40558987 -18.58919184 C 19.91548092 17.22754164 -15.87621369 C 19.96087697 16.34915620 -17.13482679 O 20.13240486 22.58541405 -18.68514781 O 20.25329178 20.57540330 -17.56666962 H 20.38564193 19.28738315 -15.29915247 C 20.44487301 18.63542941 -16.18222340 H 20.49916473 16.77665693 -15.06061784 H 20.56044287 20.46325901 -20.22252825 H 20.72281796 18.33376026 -18.90798130 H 21.01016302 16.22645437 -17.45346069 H 21.04694981 22.42902550 -18.99225031 H 21.50364552 18.58321668 -16.48473620 13 Lattice="21.46477536 0.0 0.0 0.0 21.46477536 0.0 0.0 0.0 21.46477536" Properties=species:S:1:pos:R:3 dft_energy_ryd=-175.36689864 molecule_idx=214 crystal_idx=185 pbc="F F F" S 8.04799481 10.63951244 -10.95973633 H 9.41596127 10.56989513 -8.32382615 C 9.62367290 10.67285313 -10.40731172 H 9.92048691 11.36646060 -12.92471515 N 10.06868005 10.62104274 -9.09719689 N 10.79686541 10.75895844 -11.14411096 H 10.81499499 9.82763880 -13.04129601 C 10.82218113 10.83367315 -12.59651331 C 11.45624454 10.66357113 -9.02247915 H 11.72229627 11.37511485 -12.91050409 C 11.90865089 10.74645414 -10.30479999 H 11.99373539 10.63111920 -8.08360511 H 12.91755673 10.80302755 -10.69322636 17 Lattice="23.55617376 0.0 0.0 0.0 23.55617376 0.0 0.0 0.0 23.55617376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-201.39925057 molecule_idx=215 crystal_idx=186 pbc="F F F" H 9.81669116 10.92675645 -10.78272546 H 9.89439724 13.37096957 -10.18217907 H 10.52233887 11.21585288 -9.17720107 C 10.68248646 11.35794049 -10.25795263 C 10.79624085 12.85631849 -10.55080711 S 10.91332967 13.33683343 -12.30901480 H 11.00407133 10.39335912 -12.73589226 H 11.66778178 13.27925096 -10.02946965 C 12.06950021 10.32915432 -12.47205244 S 12.15515172 10.34739333 -10.64321472 H 12.43355370 9.34055684 -12.78649491 C 12.64475040 12.85193996 -12.64636953 H 12.58299361 11.39200821 -14.25756242 C 12.85902809 11.43172668 -13.19127775 H 13.04216196 13.59089250 -13.35666944 H 13.18682983 12.97397970 -11.69825202 H 13.93892194 11.21529579 -13.13309345 20 Lattice="34.4527722 0.0 0.0 0.0 34.4527722 0.0 0.0 0.0 34.4527722" Properties=species:S:1:pos:R:3 dft_energy_ryd=-316.37916091 molecule_idx=216 crystal_idx=187 pbc="F F F" O 15.09334442 18.09170476 -18.62489183 H 15.35235551 18.52226940 -13.88566577 H 15.49077682 18.72392167 -16.14429864 C 16.07330708 17.70460730 -17.95986218 C 16.26391115 18.08015592 -16.56293904 H 16.42838506 19.25350284 -12.65342792 C 16.30941118 19.03566214 -13.72205398 H 16.33509097 19.97283338 -14.29407611 S 16.74620228 16.47833700 -20.26753157 C 17.11042717 16.81129576 -18.60290019 C 17.33636457 17.63558298 -15.84399572 S 17.70066571 17.96853032 -14.17933200 H 18.11177668 14.47403262 -20.15278823 C 18.13745607 15.41120325 -20.72481299 H 18.01848415 15.19336229 -21.79343734 C 18.18302381 16.36666679 -17.88388757 C 18.37352884 16.74225969 -16.48702224 H 18.95607230 15.72297100 -18.30256891 H 19.09451283 15.92459539 -20.56120030 O 19.35356620 16.35516832 -15.82197028 32 Lattice="37.8401814 0.0 0.0 0.0 37.8401814 0.0 0.0 0.0 37.8401814" Properties=species:S:1:pos:R:3 dft_energy_ryd=-301.93995298 molecule_idx=217 crystal_idx=188 pbc="F F F" H 15.47674489 18.37194717 -21.17595722 H 15.85259608 17.48254726 -22.67737262 H 16.25868418 16.46329537 -19.73644051 C 16.26315551 18.15355565 -21.91067920 H 16.57321372 19.09164861 -22.38991635 H 16.56927594 15.52110980 -21.21273218 C 17.01920326 16.21613973 -20.48955934 C 17.45547165 17.47570915 -21.23842892 H 17.87039874 15.72429615 -20.00598159 O 17.91659823 18.52249453 -20.26371785 H 18.16917391 16.52035586 -23.02453061 H 18.30510343 20.66654134 -15.73030207 C 18.56546439 17.19472101 -22.25197687 H 18.78003354 21.83307487 -17.00638897 H 18.88098440 18.12708073 -22.73941387 C 18.98390700 18.29881080 -19.47068542 O 19.13979288 20.72066975 -19.13704841 C 19.13412119 21.25536189 -16.14575687 C 19.30333269 19.59883241 -18.67531134 H 19.42878933 16.71797826 -21.77493970 H 19.48378809 21.95059927 -15.36946164 O 19.65795024 17.28013902 -19.39030894 O 19.81731427 19.26879612 -17.47328732 H 19.95008067 18.93232408 -14.91356475 C 20.29604340 20.33905304 -16.53139972 C 20.77383383 19.52918943 -15.32758959 H 21.11245169 21.69011543 -18.03581344 H 21.13634377 20.21669506 -14.55133615 C 21.45252853 21.10823207 -17.17172564 H 21.59284190 18.85570742 -15.61252256 H 21.87173492 21.79461138 -16.42200773 H 22.24682421 20.41614779 -17.48162333 21 Lattice="31.492215719999997 0.0 0.0 0.0 31.492215719999997 0.0 0.0 0.0 31.492215719999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-315.42426883 molecule_idx=218 crystal_idx=189 pbc="F F F" H 12.79483559 14.13813130 -15.31467546 H 13.29498960 14.58406387 -13.68466627 N 13.43284128 14.61252218 -14.68762372 H 14.05734388 15.44837590 -19.01894818 C 14.57042682 15.16393093 -15.18756801 N 14.73018309 15.09977339 -16.53068905 H 14.95008516 13.90626465 -18.84063108 C 15.03202345 14.95840927 -19.14276580 N 15.41432875 15.72050367 -14.28666450 H 15.39277687 15.04815875 -20.17226350 C 15.84119351 15.66257167 -17.01751304 O 16.04742287 15.63082549 -18.34402651 H 16.15272376 17.40754803 -12.35991955 C 16.51935254 16.27349280 -14.79262829 H 16.89321744 15.78725904 -12.19829449 C 16.82300044 16.30393275 -16.19097975 C 17.06110131 16.81679070 -12.53918993 O 17.40543384 16.83572478 -13.95053071 N 18.00827624 16.97795088 -16.56352708 H 17.92570057 17.26518862 -12.03993174 O 18.29224378 16.99808207 -17.77646407 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=219 crystal_idx=189 pbc="F F F" H 4.47019317 4.99975980 -4.40725075 O 4.88867466 4.69796858 -5.23280401 H 5.64113217 5.30227164 -5.35994525 18 Lattice="27.9703368 0.0 0.0 0.0 27.9703368 0.0 0.0 0.0 27.9703368" Properties=species:S:1:pos:R:3 dft_energy_ryd=-318.67865052 molecule_idx=220 crystal_idx=190 pbc="F F F" O 11.03594745 12.24002726 -15.64084916 O 11.12372519 14.10180595 -16.81333796 N 11.52513958 13.34555419 -15.91569823 H 12.56810649 12.09209797 -13.76689985 C 12.69493280 13.79874797 -15.10477209 H 12.95755260 15.55116148 -16.32021103 C 13.09674031 13.00817755 -14.02172483 C 13.33848285 14.98875854 -15.46990651 C 14.19510138 13.46825447 -13.30855111 C 14.45228306 15.42665097 -14.74155033 O 14.60366910 11.85616443 -11.48986674 C 14.86371992 14.64767894 -13.66509176 C 14.87526799 12.87506841 -12.11297921 H 14.97958684 16.34327036 -15.00438285 N 15.94011193 13.75514739 -11.83522913 C 16.00971157 14.84761879 -12.72013003 H 16.59856273 13.60680402 -11.07385212 O 16.84151719 15.74717023 -12.69512594 38 Lattice="47.54824956 0.0 0.0 0.0 47.54824956 0.0 0.0 0.0 47.54824956" Properties=species:S:1:pos:R:3 dft_energy_ryd=-431.09307613 molecule_idx=221 crystal_idx=191 pbc="T T T" H 17.71639099 24.27372063 24.79976265 H 18.51406873 26.20894023 26.23704223 C 18.74897548 24.63175862 24.74781436 C 19.18389330 25.69492728 25.54974318 N 19.54664311 23.99091997 23.88550886 C 20.53150203 26.04037466 25.43137992 H 20.96431730 26.83752729 26.04290876 C 20.83130701 24.44142758 23.82498382 N 21.37818344 25.42413181 24.58897251 H 21.26298055 22.98334531 22.47684517 N 21.62311573 23.84514937 22.87959664 H 22.88315789 19.56114073 21.59825815 C 23.05567789 24.04733339 22.79243392 N 23.27607989 21.34300921 22.56992959 H 23.29720294 25.09940781 22.96902962 C 23.40769742 20.01462552 22.44446867 N 23.82575448 23.26505201 23.76756344 H 23.36296367 23.75796851 21.78054084 C 23.93933295 21.90894104 23.61913417 C 24.15449680 19.23370843 23.33133618 H 24.23897447 18.15504728 23.21887050 N 24.70601633 21.24761461 24.53402473 C 24.78722363 19.91903523 24.37264671 H 24.06264885 24.94621069 24.94870036 C 24.46551030 23.92956355 24.90976581 H 25.39157931 19.38500108 25.11136093 H 24.20753100 23.38997783 25.82798785 N 25.91357156 23.96778609 24.83205764 N 25.87340170 25.73961945 23.30577487 H 26.01972346 27.31461091 21.96776133 C 26.58066091 24.76722978 23.93996387 C 26.58226354 26.52677108 22.47866549 H 26.39847291 23.11315371 25.09784824 C 27.95152889 26.36394931 22.25920224 N 27.90906101 24.50559671 23.79314152 H 28.50759726 27.00494483 21.57770155 C 28.56673388 25.31401177 22.95376231 H 29.63342617 25.10613327 22.83317799 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=222 crystal_idx=192 pbc="F F F" O 4.84315422 4.75570212 -5.27116779 H 5.02951767 4.56573579 -4.33472540 H 5.12732810 5.67856212 -5.39410682 18 Lattice="29.19215376 0.0 0.0 0.0 29.19215376 0.0 0.0 0.0 29.19215376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-301.85705134 molecule_idx=223 crystal_idx=192 pbc="F F F" H 12.05106368 17.04941342 -16.06137674 O 12.53844798 15.14773002 -17.65285966 N 12.72929849 16.38037142 -15.69690884 O 12.89023652 17.64130972 -13.77229481 C 13.03536317 15.31063369 -16.53950637 C 13.24859580 16.64327662 -14.40745613 N 13.97430763 14.43597030 -15.98560375 C 14.20724363 15.64388622 -13.94408084 H 14.25884088 13.61947731 -16.53122933 C 14.53544155 14.58699237 -14.73937873 H 14.62878426 15.80087394 -12.95572462 C 15.50494916 13.46958176 -14.41736206 O 15.72427727 12.57110719 -15.24849309 H 15.91477588 14.25250373 -12.52973668 N 16.10184239 13.50773118 -13.19240261 H 16.55259549 11.61922382 -12.79423435 N 17.02366879 12.53138966 -12.76429580 H 17.77551872 12.48377903 -13.46230691 26 Lattice="37.973116440000005 0.0 0.0 0.0 37.973116440000005 0.0 0.0 0.0 37.973116440000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.94518941 molecule_idx=224 crystal_idx=193 pbc="F F F" H 17.09910194 13.33752516 -17.71609674 N 17.21614127 14.29635765 -17.40217521 H 17.61364578 14.39967666 -16.47184414 C 17.61689827 15.15870937 -18.42561376 O 17.58716230 14.82676638 -19.61710984 H 17.89145691 16.58563996 -16.96260518 N 17.99437933 16.41495402 -17.95968499 H 18.11474091 16.69385329 -20.66000507 C 18.43958325 17.57346487 -20.11234314 C 18.43147517 17.53350582 -18.70000978 H 18.84448015 18.74155274 -21.87838443 C 18.85398349 18.72932581 -20.78731315 H 18.88620306 18.64483367 -16.87124255 C 18.86476944 18.65077475 -17.96312672 H 18.95423451 21.76256080 -21.03135450 C 19.26554211 19.83908673 -20.05356891 C 19.27772736 19.78013758 -18.65645715 H 19.74305936 23.93375898 -19.43302321 C 19.78508120 21.06825240 -18.11017700 C 19.74075664 21.20324912 -20.49158662 O 19.94594790 21.40241874 -16.92760096 N 20.05906434 21.85251418 -19.22272177 C 20.52725562 23.21919049 -19.13137198 H 20.62815342 21.15708382 -21.14787007 H 20.79490868 23.40748274 -18.08376474 H 21.41098283 23.37405957 -19.76968364 11 Lattice="20.91906432 0.0 0.0 0.0 20.91906432 0.0 0.0 0.0 20.91906432" Properties=species:S:1:pos:R:3 dft_energy_ryd=-206.51625218 molecule_idx=225 crystal_idx=194 pbc="F F F" H 7.85476550 10.45771985 -11.38742830 N 8.84352655 10.45773920 -11.62079189 N 9.25251887 10.45774300 -12.92522555 S 9.87902225 10.45774208 -9.07800784 C 9.94070664 10.45774358 -10.81539004 N 10.55117562 10.45775091 -12.88754842 N 11.02468714 10.45775156 -11.59976742 C 11.66758980 10.45774478 -8.74123566 H 11.75920583 10.45774440 -7.64818426 H 12.13098742 9.55988686 -9.16579595 H 12.13098493 11.35560440 -9.16579524 22 Lattice="25.52897844 0.0 0.0 0.0 25.52897844 0.0 0.0 0.0 25.52897844" Properties=species:S:1:pos:R:3 dft_energy_ryd=-114.39763135 molecule_idx=226 crystal_idx=195 pbc="F F F" H 10.26091913 12.26952918 -14.29101073 H 10.56984734 10.51112780 -14.27735074 C 11.04026982 11.50047862 -14.19523781 H 11.04498868 11.37734624 -12.03936988 H 11.73826549 11.60572086 -15.03759193 C 11.75146506 11.62234762 -12.84754615 H 12.11703432 12.55436557 -10.54188136 N 12.25749773 12.97675798 -12.56731438 H 12.26985511 15.05854828 -10.74958671 H 12.56599715 10.86591411 -12.79386098 H 12.58698428 13.57232415 -14.54167058 C 12.85143980 13.01539341 -11.22067822 C 13.16759673 14.42603350 -10.72129230 C 13.17173205 13.46834131 -13.61698071 H 13.48217775 14.48416931 -13.33680779 H 13.53104349 14.37759776 -9.68509741 H 13.76815776 12.38754342 -11.15857475 H 13.94815817 14.91450955 -11.32025801 H 14.12992649 11.58874605 -14.21495620 C 14.41368199 12.60069243 -13.89161764 H 15.02260718 13.05089150 -14.68817166 H 15.04362330 12.50489014 -12.99641308 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=227 crystal_idx=195 pbc="F F F" H 4.68721678 5.54962309 -4.51820322 O 4.68843710 4.85147418 -5.19667909 H 5.62434611 4.59890274 -5.28511769 82 Lattice="59.360575680000004 0.0 0.0 0.0 59.360575680000004 0.0 0.0 0.0 59.360575680000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-403.79885886 molecule_idx=228 crystal_idx=196 pbc="F F F" H 23.95967511 30.45372788 31.73448771 H 24.62915624 31.81798913 33.74769163 H 24.71355614 31.98574373 31.26039360 C 24.90918498 31.01134652 31.74076461 C 25.38149474 31.24295569 33.18571950 H 25.48067563 30.26558917 33.68966016 H 25.63841425 30.10725841 29.89078518 C 25.97484008 30.25729281 30.92992062 H 26.10768328 29.25611384 31.37249925 H 26.61433377 32.98365923 32.81505763 C 26.73863371 31.96409831 33.21998122 H 27.08493239 32.07498581 34.25973102 H 27.10410620 32.01070140 30.51436574 C 27.31878669 31.01100083 30.93430735 H 27.76565523 28.32537649 30.52237813 C 27.79479057 31.22170528 32.38369880 H 27.80205466 26.21698735 30.42199856 H 27.83038526 23.81586658 29.74505055 H 27.85302725 34.75396311 28.71820609 H 27.91270239 32.34748801 28.11375239 H 27.92512176 30.30150197 29.00683468 H 27.99675740 30.23894585 32.84292750 H 28.04116604 26.08444809 28.67003761 H 28.16955491 34.58178286 26.98430627 C 28.37516160 30.34716117 30.01694796 C 28.51290504 25.88562152 29.64633602 C 28.60089747 34.40940138 27.98303524 C 28.69774534 28.89864305 30.43059390 H 28.73981138 24.36429001 31.98845486 H 28.74339311 31.78066088 32.39483818 C 28.77181543 24.38120839 29.82639983 H 28.83469751 33.06454959 30.33839706 C 28.85660938 32.90803651 28.20105990 H 29.13954443 28.23133825 28.44579331 H 29.16977948 28.90657776 31.42710109 H 29.42913883 24.03017589 29.01156296 C 29.44380180 24.09995551 31.18028089 C 29.50940007 32.64433511 29.57096464 H 29.52447152 32.53480413 27.40600777 C 29.63379621 28.18848514 29.43490310 H 29.65969098 23.02540844 31.28653910 H 29.67290734 36.30718711 28.04604616 C 29.69886990 31.14420720 29.89773015 H 29.80812155 26.79782975 31.92657385 C 29.82331553 26.68822480 29.76156410 C 29.88878353 35.23256824 28.15240659 H 29.90345202 35.30242687 30.32102366 H 30.16281594 30.42600935 27.90548651 H 30.19305103 31.10126477 30.88679426 C 30.47594889 26.42465518 31.13149056 H 30.49789385 26.26803827 28.99418771 C 30.56076814 34.95137406 29.50622505 H 30.58917128 27.55193774 26.93774509 H 30.59278081 34.96830132 27.34413209 C 30.63486274 30.43397051 28.90200112 C 30.73175082 24.92316352 31.34963854 C 30.81965964 33.44694063 29.68622884 C 30.95745960 28.98545850 29.31565957 H 31.16303827 24.75083569 32.34828730 H 31.29142786 33.24812633 30.66255208 H 31.33583743 29.09365382 26.48966432 H 31.40747071 29.03111201 30.32575517 H 31.41988848 26.98512068 31.21882998 H 31.47956699 24.57867060 30.61437970 H 31.50220771 35.51672951 29.58753545 H 31.53053479 33.11560927 28.91058615 C 31.53771042 28.11083813 26.94895603 H 31.56694045 31.00722903 28.81021105 C 32.01382888 28.32153416 28.39838361 H 32.22848213 27.32190351 28.81823235 H 32.24765931 27.25759473 25.07285414 C 32.59396924 27.36851388 26.11264016 H 32.71826293 26.34895753 26.51754242 H 33.22490831 30.07647191 27.96009141 C 33.35773382 29.07522600 28.40267340 H 33.69417327 29.22531563 29.44180430 H 33.85191835 29.06702359 25.64293267 C 33.95118951 28.08969995 26.14687344 C 34.42330318 28.32114183 27.59172671 H 34.61904065 27.34684046 28.07217988 H 34.70343458 27.51462025 25.58489734 H 35.37290707 28.87888734 27.59810058 25 Lattice="31.25629836 0.0 0.0 0.0 31.25629836 0.0 0.0 0.0 31.25629836" Properties=species:S:1:pos:R:3 dft_energy_ryd=-283.30990943 molecule_idx=229 crystal_idx=197 pbc="F F F" H 12.73345322 16.54308084 -13.69388648 O 13.24254388 16.17201189 -12.94824801 H 13.79391180 14.45947897 -13.47239649 O 14.39344621 13.93677724 -14.06229725 C 14.62568197 16.63313386 -13.10019431 H 14.58948147 12.61418390 -16.28199866 H 15.14192024 16.16519383 -12.24831846 H 14.68511183 17.72715907 -12.98691245 C 15.11970606 14.84611638 -14.80340816 C 15.23570682 16.19606866 -14.40586197 H 15.65862625 17.76022913 -18.43610525 C 15.65181186 12.91717013 -16.30481857 C 15.76208310 14.37933926 -15.96257170 C 15.95641767 17.08043367 -15.21467174 H 16.03465799 18.13062586 -14.92216716 H 16.18894675 11.71890478 -17.76185416 O 16.23433749 12.67638432 -17.60057757 H 16.16947384 12.32690224 -15.52496278 O 16.30462371 18.39823441 -18.07891174 C 16.48640835 15.28725292 -16.74168293 C 16.58204426 16.64220004 -16.39010494 H 16.97331208 14.92477601 -17.64789429 C 17.26394675 17.62309849 -17.30750665 H 17.83641754 18.36937216 -16.73825458 H 17.95661344 17.09255645 -17.98507833 36 Lattice="36.58322556 0.0 0.0 0.0 36.58322556 0.0 0.0 0.0 36.58322556" Properties=species:S:1:pos:R:3 dft_energy_ryd=-296.78469446 molecule_idx=230 crystal_idx=198 pbc="F F F" H 13.86824312 18.79061905 -18.15540402 H 14.17356836 18.26468381 -16.47646048 C 14.60178583 18.32421959 -17.48506389 H 14.78695913 17.29755622 -17.83018479 H 15.69880134 20.19209600 -17.22777238 C 15.89904913 19.13060338 -17.46620292 H 16.39557498 19.14531166 -18.45100300 O 16.62502619 17.90273757 -15.51115065 C 16.91085563 18.65794017 -16.43394323 H 17.40055597 17.70595970 -20.26658105 H 17.90554471 16.23399813 -21.13405324 H 18.16548929 17.83135771 -21.87676285 C 18.16961901 17.27981022 -20.92785341 H 18.22039350 20.32850374 -16.69684035 H 18.24084072 15.09899899 -19.25108001 C 18.33452799 19.23862357 -16.60401392 H 18.78956576 19.28577969 -14.48342719 O 18.81161985 17.36830051 -17.94752951 H 18.82634377 21.47422432 -18.26670285 C 18.92741006 18.72811847 -17.89313582 C 19.24269993 18.91044192 -15.40941022 C 19.27439480 15.22585577 -18.90230172 H 19.34763319 14.82807919 -17.88192564 H 19.36687628 17.82495960 -15.31374068 C 19.51345815 19.49412175 -18.86601422 C 19.56616740 17.38016166 -20.28561189 C 19.67213198 16.69066946 -18.92575688 C 19.68883376 20.98887944 -18.74381692 H 19.81731775 21.41131153 -19.74849676 C 19.93204461 18.85828977 -20.12365049 H 19.94303685 14.64767020 -19.55586711 H 20.22709679 19.37772299 -15.54463561 H 20.31093009 16.93533692 -20.96239068 O 20.46825934 19.48504491 -21.05314165 H 20.58648112 21.25248332 -18.16275018 H 20.70367596 16.82234138 -18.54813614 25 Lattice="33.72977916 0.0 0.0 0.0 33.72977916 0.0 0.0 0.0 33.72977916" Properties=species:S:1:pos:R:3 dft_energy_ryd=-290.0610055 molecule_idx=231 crystal_idx=199 pbc="F F F" N 12.82553117 18.80009498 -18.02252070 N 12.91798966 18.94707139 -16.66508511 C 14.08019746 18.72539955 -18.45682409 N 14.16666297 18.96176600 -16.27626524 H 14.40697970 18.61029554 -19.48467967 N 14.92005780 18.82354883 -17.39948329 H 15.54377170 16.15419830 -17.73820316 H 16.41068920 17.39545208 -15.68342589 C 16.38345779 18.78169195 -17.32333375 H 16.45304619 14.82630678 -15.85859961 C 16.61809189 16.23754092 -17.51000459 H 16.76427917 18.88798556 -18.34842545 H 16.70174877 19.65358494 -16.73803108 C 16.88738731 17.49075035 -16.67185564 H 16.89167155 14.07451426 -17.41799689 C 17.03871206 14.95398901 -16.77936399 H 17.15969340 16.29568104 -18.46733353 H 17.96842532 17.59846276 -16.49897287 H 18.41987818 15.60945600 -14.34392666 N 18.45121461 14.97722058 -16.39772216 C 19.01265151 15.35285429 -15.21322764 N 19.41221579 14.71329363 -17.32315958 C 20.37347944 15.30035719 -15.44749532 N 20.57970112 14.90391329 -16.74460033 H 21.19870373 15.51080818 -14.77570123 8 Lattice="16.3977912 0.0 0.0 0.0 16.3977912 0.0 0.0 0.0 16.3977912" Properties=species:S:1:pos:R:3 dft_energy_ryd=-164.56225063 molecule_idx=232 crystal_idx=200 pbc="F F F" O 7.21754921 9.29059167 -8.73426157 N 7.61540200 9.47582551 -7.46072319 O 7.68648365 7.60801458 -10.38623365 N 7.90451609 7.98637834 -9.24783453 C 8.43355350 8.49101025 -7.13145544 C 8.62358241 7.58169766 -8.19862307 H 8.86520191 8.45272579 -6.13653163 H 9.22286334 6.68290828 -8.27348895 30 Lattice="41.4054018 0.0 0.0 0.0 41.4054018 0.0 0.0 0.0 41.4054018" Properties=species:S:1:pos:R:3 dft_energy_ryd=-373.87026064 molecule_idx=233 crystal_idx=201 pbc="F F F" H 15.84244275 16.75586476 -21.46524595 H 15.91251424 19.22275992 -21.08070711 C 16.79828680 18.60179460 -21.19603440 C 16.79130144 17.28292708 -21.40229129 H 17.71876602 16.72365421 -21.51057969 N 17.95155374 20.69455869 -20.85017031 N 17.98568511 19.36140133 -21.09662984 N 19.20297544 21.08240351 -20.80188178 N 19.22086595 18.86680512 -21.20980467 C 19.97522238 19.96547828 -21.02351335 H 20.61897365 25.19959927 -18.61289516 H 20.87189267 24.02219372 -17.17403177 C 20.89030661 24.21190971 -18.24533000 N 20.89658885 24.49365025 -21.14347345 N 21.04802238 24.24631455 -22.41051774 C 21.23607196 23.22615661 -19.07703080 N 21.28684634 23.36315219 -20.48158111 C 21.44000654 19.93434974 -21.01037726 H 21.46235170 17.79423188 -20.79141803 H 21.50734935 22.22478448 -18.74699063 N 21.53036928 22.98087970 -22.62273510 C 21.66447050 22.43810022 -21.41420338 C 22.08015993 18.68793141 -20.86753738 C 22.23038153 21.10180738 -21.13685708 C 23.46956318 18.59502240 -20.82787350 C 23.63020358 20.99294568 -21.08778792 H 23.94569537 17.62071821 -20.71905189 H 24.23083288 21.89572498 -21.19996130 C 24.25012228 19.75224915 -20.92720944 H 25.33742865 19.68788198 -20.89352995 12 Lattice="22.11219864 0.0 0.0 0.0 22.11219864 0.0 0.0 0.0 22.11219864" Properties=species:S:1:pos:R:3 dft_energy_ryd=-321.21199154 molecule_idx=234 crystal_idx=202 pbc="F F F" H 9.14981584 9.73009765 -11.48476982 S 9.70859252 9.49750297 -8.75884270 S 9.90586753 10.89087922 -13.90742497 N 9.97082913 10.30306748 -11.29737297 C 10.42580811 10.33028218 -9.98586306 C 10.51777428 10.97814337 -12.38026618 N 11.54855136 11.12776455 -9.81125260 N 11.63416884 11.73352928 -12.04825551 H 11.92399717 11.18462545 -8.86586029 H 12.07503624 12.25089001 -12.80710799 C 12.21402331 11.85118014 -10.79192036 S 13.55857711 12.75507910 -10.49410494 38 Lattice="43.05613536 0.0 0.0 0.0 43.05613536 0.0 0.0 0.0 43.05613536" Properties=species:S:1:pos:R:3 dft_energy_ryd=-438.47562932 molecule_idx=235 crystal_idx=203 pbc="F F F" H 18.26011754 19.02449730 -25.71176652 H 18.40085109 21.48912995 -25.17909396 H 19.10133635 19.06445203 -21.55958361 S 19.34075878 19.35598400 -18.92279598 C 19.33327461 19.02761021 -25.94414682 C 19.48228482 21.48415996 -25.37177337 H 19.46325582 19.24443747 -27.01300535 H 19.64824507 21.75740377 -26.42323526 O 19.73777897 19.67731324 -23.71450611 N 19.81163485 19.79167593 -21.48614241 H 19.74786049 18.03195032 -25.73502736 H 19.97287277 22.23024993 -24.73580475 C 20.06034813 20.09171610 -25.12380967 C 20.14303617 20.11565379 -20.15031021 C 20.30185855 20.33278725 -22.67213291 O 21.12196004 21.25906102 -22.74325251 N 21.15043178 21.04767971 -20.07564283 O 21.32796758 21.50854071 -17.77562350 C 21.56883769 20.02996315 -25.37441491 H 21.50599108 21.38635360 -20.98580638 H 21.69786869 23.90310017 -17.28481031 H 21.74271471 20.07214591 -26.45858725 C 21.70250849 21.64589359 -18.92790935 H 21.93186459 24.87623500 -18.77212652 H 21.97861002 19.08230136 -24.99939885 H 22.09295146 20.86275880 -24.89575708 C 22.44128024 24.37997267 -17.93395222 O 22.73796306 22.41587191 -19.38781070 H 22.98209867 25.14206972 -17.35596247 H 23.40739493 22.12623684 -16.66123814 C 23.44204886 23.35189041 -18.46392442 H 23.96386315 24.51161052 -20.22542880 C 24.13666415 22.57690270 -17.34273232 C 24.46742749 24.00614567 -19.39009606 H 24.77439367 21.78811976 -17.76535676 H 24.77640611 23.27110912 -16.77921652 H 25.04842716 24.74666247 -18.82415190 H 25.15538049 23.25092208 -19.79423432 22 Lattice="27.96483312 0.0 0.0 0.0 27.96483312 0.0 0.0 0.0 27.96483312" Properties=species:S:1:pos:R:3 dft_energy_ryd=-249.3100434 molecule_idx=236 crystal_idx=204 pbc="F F F" O 11.44871586 12.88291091 -14.01693571 H 12.14495502 15.18540739 -12.05420949 H 12.13004302 14.88815422 -15.14608116 C 12.57362602 12.93318211 -13.49600529 H 12.67722014 11.01661477 -12.78916007 N 13.16096960 11.90836496 -12.82430410 C 13.14724989 15.07528437 -14.78392964 C 13.21594995 14.99540406 -12.20338441 H 13.25628067 16.14093913 -14.54197864 C 13.42041279 14.24293688 -13.51813215 H 13.59844485 14.39953513 -11.36543094 H 13.74999128 15.95530354 -12.22926915 H 13.84206628 13.89672871 -16.52456361 H 14.13581065 12.01728412 -12.50702892 C 14.22874118 14.64333791 -15.81033689 H 14.61123563 15.49102157 -16.39890594 N 14.87208312 13.87409079 -13.69428816 C 15.27955157 14.03553786 -14.94070611 O 15.57456243 13.27927331 -12.75457687 N 16.49127199 13.54003615 -15.32220229 H 16.95291851 13.95635346 -16.12306419 H 17.07444963 13.22884877 -14.54205628 44 Lattice="40.9238298 0.0 0.0 0.0 40.9238298 0.0 0.0 0.0 40.9238298" Properties=species:S:1:pos:R:3 dft_energy_ryd=-830.84660532 molecule_idx=237 crystal_idx=205 pbc="F F F" H 17.64176354 19.90657876 -17.38953120 H 17.87721951 23.03192174 -22.50968195 H 18.14002427 18.76895047 -21.58088731 H 18.40459467 24.77402048 -17.91554469 C 18.48513952 23.84336811 -18.47784009 H 18.64111838 24.80455125 -20.42126444 H 18.42054292 22.55372001 -16.72927164 C 18.48475066 22.61482594 -17.81584954 C 18.60604909 23.86582346 -19.86775405 C 18.59951081 21.44243661 -18.57473989 C 18.70699493 22.64882579 -20.55388848 C 18.58179335 20.07320904 -17.93768238 N 18.70383781 21.45479820 -19.92218795 C 18.78034175 22.58845344 -22.06196303 H 18.67977001 19.31318805 -18.72148371 H 18.85848004 21.54149490 -22.37652154 C 19.20470290 18.55701623 -21.67147755 H 19.34038932 17.43596605 -19.81423938 H 19.45732349 19.63900885 -23.53772482 C 19.86530042 17.81758102 -20.69047171 C 19.93225747 19.04230411 -22.75843738 S 19.85915695 19.73660695 -16.64178763 S 20.14312056 23.53627284 -22.87965641 C 21.23993988 17.58955390 -20.83042418 C 21.30611044 18.77458509 -22.82305188 H 21.70499306 15.72507372 -19.82827934 C 21.33941463 19.95831862 -17.54952190 C 21.55232638 22.76499992 -22.18354683 S 21.74983830 17.25927479 -18.05240377 H 21.85669553 18.81526853 -24.92268140 N 21.95320303 18.06300236 -21.87454306 C 22.02081305 16.78014762 -19.81783812 S 22.03516007 21.07457294 -24.32945419 C 22.16686475 19.26468857 -23.96625294 C 22.10094648 18.97019564 -18.11048804 S 21.93797159 21.62158112 -17.76738718 S 22.07397879 23.31444633 -20.57315768 C 22.30699808 21.77540398 -22.75265414 H 23.08763473 16.82892886 -20.06490619 C 22.94319711 21.14447174 -19.13396516 H 23.21067897 18.99086702 -23.77373976 C 22.99296165 21.83860950 -20.29736498 S 23.56972063 19.50482734 -18.95484375 S 23.68357184 21.19746175 -21.79081025 30 Lattice="37.894583159999996 0.0 0.0 0.0 37.894583159999996 0.0 0.0 0.0 37.894583159999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-642.52662163 molecule_idx=238 crystal_idx=206 pbc="F F F" H 16.14270025 19.50937382 16.67920178 O 16.30939551 18.09393965 18.65179423 N 16.84939591 20.79621782 15.11033204 H 16.90976492 18.74091965 15.24470858 N 16.89451666 21.87099475 15.72775197 C 16.95941265 19.57690928 15.94800735 N 16.94640932 22.92953166 16.17507053 N 17.38341578 17.76074261 19.18173550 H 17.35411899 20.29165394 18.42925472 O 17.58047137 16.74902577 19.87366716 N 18.19118891 19.48781338 16.72180076 C 18.28469573 19.78605165 18.14737769 N 18.46858137 18.60362896 18.98242151 H 19.13915826 20.43887589 18.35308067 O 19.27905771 18.88950528 14.84696212 O 19.66185869 20.58343311 20.79574085 N 19.36924433 19.12952070 16.05401282 H 19.52704161 16.35579674 21.52801848 N 19.79948096 19.64889828 21.60387684 N 19.69452773 18.35495416 21.06735635 C 19.73252581 18.24613516 19.61186914 H 19.81520395 17.44599868 22.93248819 O 19.97480134 19.75016460 22.82353016 H 19.98566945 17.20252953 19.38934373 C 20.08812693 17.22054943 21.89486297 O 20.40132765 19.08001162 16.74856205 H 20.48738606 18.90689222 19.17251450 N 21.51966121 16.86072947 21.75712640 N 22.33769917 17.66881252 22.23564646 N 23.20928354 18.31651136 22.60800613 24 Lattice="27.21194028 0.0 0.0 0.0 27.21194028 0.0 0.0 0.0 27.21194028" Properties=species:S:1:pos:R:3 dft_energy_ryd=-271.86400689 molecule_idx=239 crystal_idx=207 pbc="F F F" H 11.29914594 13.77906822 -13.72004996 H 11.59631503 12.69929127 -12.34753594 H 11.89271096 12.22277275 -15.50309716 H 12.02646131 10.95020146 -14.25668639 C 12.07622253 13.41978511 -13.02470749 N 12.13673347 15.11048674 -11.16135404 C 12.58322805 11.72279020 -14.80700772 C 12.62226090 14.58310597 -12.26406769 O 12.99805810 16.17046915 -10.86364690 C 13.20612486 12.73578446 -13.83770711 H 13.36635489 11.22640901 -15.39826535 H 13.30065369 14.21716656 -15.43346684 H 13.64883299 11.25275690 -12.30011144 C 13.79277462 15.30552501 -12.66015494 N 14.01750472 16.28125932 -11.79115699 C 13.97714908 13.79378333 -14.66944081 C 14.17945789 12.01555912 -12.88809341 C 14.54970225 14.93700180 -13.85572033 H 14.65811862 12.71594037 -12.18809729 H 14.79456425 13.30238384 -15.21377918 H 14.97066193 11.51840185 -13.46730815 N 15.61670180 15.61877956 -14.13666332 O 16.21311577 15.17636151 -15.33403219 H 16.99254315 15.76031335 -15.39324599 24 Lattice="27.21194028 0.0 0.0 0.0 27.21194028 0.0 0.0 0.0 27.21194028" Properties=species:S:1:pos:R:3 dft_energy_ryd=-271.86400689 molecule_idx=240 crystal_idx=207 pbc="F F F" H 11.29914594 13.43054818 -13.72004996 H 11.59631503 14.51032513 -12.34753594 H 11.89271096 14.98684365 -15.50309716 H 12.02646131 16.25941494 -14.25668639 C 12.07622253 13.78983129 -13.02470749 N 12.13673347 12.09912966 -11.16135404 C 12.58322805 15.48682620 -14.80700772 C 12.62226090 12.62651043 -12.26406769 O 12.99805810 11.03914725 -10.86364690 C 13.20612486 14.47383194 -13.83770711 H 13.36635489 15.98320739 -15.39826535 H 13.30065369 12.99244984 -15.43346684 H 13.64883299 15.95685950 -12.30011144 C 13.79277462 11.90409139 -12.66015494 N 14.01750472 10.92835708 -11.79115699 C 13.97714908 13.41583307 -14.66944081 C 14.17945789 15.19405728 -12.88809341 C 14.54970225 12.27261460 -13.85572033 H 14.65811862 14.49367603 -12.18809729 H 14.79456425 13.90723256 -15.21377918 H 14.97066193 15.69121455 -13.46730815 N 15.61670180 11.59083684 -14.13666332 O 16.21311577 12.03325489 -15.33403219 H 16.99254315 11.44930305 -15.39324599 14 Lattice="17.11792656 0.0 0.0 0.0 17.11792656 0.0 0.0 0.0 17.11792656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.29345728 molecule_idx=241 crystal_idx=208 pbc="F F F" H 6.95338851 9.52016344 -7.98791297 H 7.11374276 7.72837299 -9.57410400 H 7.78690555 9.32109059 -6.40403100 C 7.85302959 9.11868610 -7.48183151 O 7.88930306 7.68511838 -7.63243728 C 8.00650965 7.35952896 -9.03226008 H 8.04748028 6.26368351 -9.09823352 H 9.06449800 10.84830871 -8.01376598 C 9.10548114 9.75246413 -8.07972549 O 9.22269497 9.42687201 -9.47954649 C 9.25896201 7.99330380 -9.63016025 H 9.32508712 7.79089713 -10.70796441 H 9.99824629 9.38362569 -7.53787541 H 10.15859803 7.59181150 -9.12407852 11 Lattice="18.711665280000002 0.0 0.0 0.0 18.711665280000002 0.0 0.0 0.0 18.711665280000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-346.44697089 molecule_idx=242 crystal_idx=208 pbc="F F F" O 7.44252504 8.80920446 -10.20565580 O 7.64716895 10.95267373 -9.68492511 N 8.06285832 9.80515170 -9.85404530 O 8.81551076 9.25984059 -7.31372285 C 9.56099922 9.65567800 -9.52427125 N 9.73672340 9.69299027 -7.99904494 N 10.09904905 8.32636437 -10.08119703 O 10.17279808 8.31326466 -11.30993910 H 10.11695998 10.47970554 -9.97509377 O 10.38419804 7.43733564 -9.28561908 O 10.82716678 10.13374862 -7.63244334 16 Lattice="26.01901764 0.0 0.0 0.0 26.01901764 0.0 0.0 0.0 26.01901764" Properties=species:S:1:pos:R:3 dft_energy_ryd=-278.97550974 molecule_idx=243 crystal_idx=209 pbc="F F F" H 11.09949648 14.41475954 -14.46708877 H 11.81346212 12.90571595 -16.18357365 N 12.00933365 14.29750227 -14.03789645 H 12.12929494 14.60141746 -13.07118399 N 12.65102424 12.71254546 -15.64648346 O 12.12155815 11.72104330 -12.06047381 C 12.81203090 13.29549658 -14.43278950 O 12.66907680 12.07296727 -9.15845578 H 13.10267634 11.82138781 -15.82338287 C 12.98642296 12.41504267 -11.53195170 C 13.42124624 12.59201148 -10.00083872 N 13.80777115 13.26941036 -12.31957082 N 13.89304291 12.98378583 -13.68009736 O 14.51121606 13.25792863 -9.92131338 H 14.36698601 12.11164874 -13.93303609 H 14.64199456 13.56397012 -11.76849705 16 Lattice="26.01901764 0.0 0.0 0.0 26.01901764 0.0 0.0 0.0 26.01901764" Properties=species:S:1:pos:R:3 dft_energy_ryd=-278.97550974 molecule_idx=244 crystal_idx=209 pbc="F F F" H 11.09949648 11.58981964 -14.46708877 H 11.81346212 13.09886323 -16.18357365 N 12.00933365 11.70707691 -14.03789645 H 12.12929494 11.40316172 -13.07118399 N 12.65102424 13.29203372 -15.64648346 O 12.12155815 14.28353588 -12.06047381 C 12.81203090 12.70908260 -14.43278950 O 12.66907680 13.93161191 -9.15845578 H 13.10267634 14.18319137 -15.82338287 C 12.98642296 13.58953651 -11.53195170 C 13.42124624 13.41256770 -10.00083872 N 13.80777115 12.73516882 -12.31957082 N 13.89304291 13.02079335 -13.68009736 O 14.51121606 12.74665055 -9.92131338 H 14.36698601 13.89293044 -13.93303609 H 14.64199456 12.44060906 -11.76849705 23 Lattice="32.93751384 0.0 0.0 0.0 32.93751384 0.0 0.0 0.0 32.93751384" Properties=species:S:1:pos:R:3 dft_energy_ryd=-260.74845023 molecule_idx=245 crystal_idx=210 pbc="F F F" H 12.84081756 15.75149939 -13.92626235 H 13.74358483 17.60103237 -15.50304399 H 13.84069694 14.53874697 -14.78527960 C 13.85232310 15.30776341 -14.00277150 H 14.10417583 14.83650283 -13.04362022 N 14.59396956 17.03265317 -15.45730334 N 14.89993171 16.28931052 -14.31428204 H 15.03923991 16.92786385 -13.52542318 N 15.10064296 18.03273438 -17.46291030 C 15.48487475 17.18569578 -16.48232724 H 15.58995005 18.91677419 -19.26957953 C 15.94558044 18.22490525 -18.50149839 C 16.73741303 16.52426163 -16.55641429 N 17.15776886 17.68900190 -18.70634618 H 17.33560119 15.10506431 -14.89171258 C 17.50499601 16.84809253 -17.70621491 C 17.54802675 15.60549081 -15.83003313 N 18.67019304 16.14210488 -17.60285249 N 18.70467273 15.38485152 -16.46333517 H 19.49068156 16.74278135 -19.40082790 C 19.80497900 16.18912268 -18.50822154 H 20.10652822 15.16851466 -18.77585166 H 20.65197598 16.70385565 -18.03251234 20 Lattice="31.60049004 0.0 0.0 0.0 31.60049004 0.0 0.0 0.0 31.60049004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-162.62093544 molecule_idx=246 crystal_idx=211 pbc="F F F" H 11.31483379 13.96205883 -14.63130647 H 11.36247889 15.36369870 -15.74652170 H 11.27485968 13.69796039 -16.40302155 C 11.68994868 14.32685627 -15.60035273 N 13.14489623 14.32564407 -15.63266732 O 13.35906818 16.57818766 -16.05446502 H 13.63745114 13.45160597 -15.47939492 C 13.88849028 15.46858908 -15.85027455 C 15.35667411 15.25181633 -15.80474749 H 15.73338044 14.23742930 -15.63831805 H 15.77308866 17.27767870 -16.09727264 C 16.21415458 16.28775782 -15.93998997 C 17.65229099 16.19116132 -15.87994672 H 18.00290211 18.25521144 -16.06294115 H 18.09666117 15.19708667 -15.75560753 C 18.46432760 17.26789566 -15.95157152 C 19.95578684 17.21089230 -15.87810717 H 20.41274821 17.72061825 -16.74111834 H 20.32740340 17.73225619 -14.98048901 H 20.31619522 16.17323532 -15.84952636 12 Lattice="21.317604839999998 0.0 0.0 0.0 21.317604839999998 0.0 0.0 0.0 21.317604839999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.30982212 molecule_idx=247 crystal_idx=212 pbc="F F F" H 9.63631239 11.62560843 -9.35940288 O 9.82491518 10.77303063 -7.24318225 N 10.31650302 10.86892175 -9.40045925 H 10.34494207 11.76993782 -13.55326056 O 10.33492646 11.28601333 -11.57370917 N 10.47843953 10.23216254 -8.14704371 H 10.52153047 10.00040121 -13.22683880 C 10.81875863 11.01171330 -12.92262673 C 10.85594692 10.44173356 -10.62698807 O 11.21809360 9.26096468 -8.07116523 O 11.63204429 9.52672596 -10.81886966 H 11.91226669 11.09746609 -12.95113298 37 Lattice="38.21654844 0.0 0.0 0.0 38.21654844 0.0 0.0 0.0 38.21654844" Properties=species:S:1:pos:R:3 dft_energy_ryd=-415.74904091 molecule_idx=248 crystal_idx=213 pbc="F F F" H 15.80758474 16.90751306 -17.84914258 H 15.57455160 18.26783148 -16.71358968 C 16.32312436 17.68144659 -17.26531383 H 16.41878023 19.08664637 -18.92271667 S 16.62979359 21.63790342 -19.04716690 H 17.01377266 19.49243973 -21.09053439 H 16.98758318 17.18782477 -16.54266665 C 17.09821117 18.61342527 -18.19814329 C 17.61038432 21.01881706 -17.85450439 N 17.73028641 19.71132930 -17.48697568 H 17.82892324 18.21924871 -22.04778943 C 17.97990630 19.14577515 -21.47813353 H 18.17608102 21.01787860 -15.01241513 H 18.13082388 22.77938315 -16.70066468 H 18.40234661 18.72400758 -15.73025086 S 18.33554018 17.61330070 -19.13769194 H 18.37286352 19.92712377 -22.14630469 C 18.56980531 21.82022210 -16.99366168 C 18.74968664 19.48482256 -16.44146678 C 18.90709803 20.88083306 -15.82157855 C 18.93488857 18.93198434 -20.30822811 H 19.03541586 19.84856815 -19.70887488 H 19.46228916 22.02190362 -17.60799725 H 19.67799159 19.13707117 -16.92087539 H 19.91303247 21.03925438 -15.41582965 H 19.81273583 16.75648903 -21.72605346 H 20.29331058 18.09219392 -22.80489466 N 20.27315076 18.57288744 -20.73995835 C 20.49754683 17.60938842 -21.83426043 C 21.41706687 19.06479023 -20.19228979 S 21.54168538 20.14320435 -18.93514458 C 21.97941777 17.23273696 -21.66800394 H 22.06588716 16.35005659 -21.01908645 H 22.45779410 17.00594108 -22.62811880 C 22.58236363 18.46446646 -20.96513288 H 22.93117638 19.21733485 -21.69065214 H 23.42239697 18.23925379 -20.29918499 7 Lattice="16.7026104 0.0 0.0 0.0 16.7026104 0.0 0.0 0.0 16.7026104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-45.53580836 molecule_idx=249 crystal_idx=214 pbc="F F F" H 7.22264687 8.95283920 -9.22625837 H 7.91775278 7.02543870 -7.99528293 N 8.22329845 8.74830829 -9.17107178 H 8.29796991 8.45633565 -7.00150406 C 8.51037451 7.95014869 -7.96277046 H 8.69934163 9.65216866 -9.11883713 H 9.56970690 7.65585181 -7.96536630 29 Lattice="35.07680484 0.0 0.0 0.0 35.07680484 0.0 0.0 0.0 35.07680484" Properties=species:S:1:pos:R:3 dft_energy_ryd=-396.18024318 molecule_idx=250 crystal_idx=215 pbc="F F F" H 13.69262072 17.55207274 -17.32254032 H 14.11669703 19.03939805 -18.20855149 C 14.42424787 18.36529335 -17.40087352 H 14.50462523 18.89768767 -16.44831394 O 14.92915030 16.92056392 -19.66033799 N 15.75473988 17.81154768 -17.71034112 C 15.86034028 17.00204732 -18.86125595 H 16.19180700 14.47133406 -19.89298943 N 16.71401381 18.27698200 -15.57520192 H 16.75143826 15.72077672 -21.03477853 C 16.77918005 17.88761406 -16.81008438 C 16.97775146 15.21050674 -20.09171807 N 17.02130995 16.20592383 -19.00409808 H 17.84054344 20.22773045 -17.37452025 H 17.95537442 14.72190283 -20.12963459 C 18.04170185 18.04181855 -15.04252754 C 18.13572197 16.24211867 -18.15692921 C 18.17241608 17.50852117 -17.29278622 O 18.39863060 18.28633831 -13.89806741 O 18.70398812 18.49057226 -18.22038262 N 18.84119444 17.44407824 -16.03265837 C 18.82395601 19.81833916 -17.65801646 O 19.01850503 15.38947425 -18.16100628 H 19.26710987 20.42784385 -18.45305034 H 19.48358879 19.81703871 -16.77665468 C 20.27585231 17.23916649 -15.87493229 H 20.46232772 17.00778779 -14.82018871 H 20.58487926 16.40218272 -16.50993098 H 20.84567301 18.14272330 -16.14701396 19 Lattice="31.03260552 0.0 0.0 0.0 31.03260552 0.0 0.0 0.0 31.03260552" Properties=species:S:1:pos:R:3 dft_energy_ryd=-289.40214666 molecule_idx=251 crystal_idx=216 pbc="F F F" N 13.08774897 18.77679874 14.54088322 H 13.02049804 16.63160507 14.54900709 C 13.58769848 17.55536745 14.58430167 N 14.15414655 19.67111358 14.55405413 H 14.61521333 15.26927739 15.61417221 N 14.97166333 17.61282378 14.61943304 C 15.26506025 18.95827328 14.58547086 H 15.69059274 11.70757254 15.04910053 C 15.58025229 15.48958291 15.13913169 C 15.99857161 12.16484019 15.98422727 N 15.94317064 16.62555089 14.64724344 H 16.28353575 19.33125016 14.59761262 N 16.05354699 11.59631731 17.17167628 N 16.40222745 13.48030838 16.07623922 N 16.44281003 14.40489630 15.03515170 H 17.38523903 14.61626862 14.69768508 N 16.50205998 12.55809402 18.07995181 C 16.70531360 13.67459115 17.41246845 H 17.05764176 14.62245907 17.80918056 23 Lattice="36.72415152 0.0 0.0 0.0 36.72415152 0.0 0.0 0.0 36.72415152" Properties=species:S:1:pos:R:3 dft_energy_ryd=-543.13104494 molecule_idx=252 crystal_idx=217 pbc="F F F" S 13.18911004 17.10190653 -19.52073028 S 14.69687684 16.52740272 -20.59194221 N 16.09286071 17.22295110 -20.25588637 S 16.17311523 18.35305547 -19.03641037 H 17.35978851 20.91978938 -18.64621683 H 17.78973116 19.17785129 -16.60067453 S 17.80343084 13.74232634 -15.96384967 C 17.93053688 18.82519321 -19.24771781 H 18.08076324 18.88271354 -20.33093307 C 18.18766979 20.20992965 -18.54140599 S 18.20676470 16.49078525 -17.69400800 C 18.57643869 19.75081081 -17.11358273 H 18.91084820 20.58632490 -16.48671653 C 18.99696635 17.89273686 -18.57558028 C 19.54485270 20.65103364 -19.07611174 S 19.57533414 14.40109810 -16.39292498 N 19.62778887 15.75268471 -17.23871379 H 19.67110066 17.44624100 -19.31471774 H 19.68838051 21.39973282 -19.85318426 C 19.75056532 18.87183785 -17.60430842 H 20.35541824 18.34517462 -16.85982014 C 20.47364358 19.85159303 -18.52058889 H 21.53621377 19.81502617 -18.75217422 23 Lattice="36.72415152 0.0 0.0 0.0 36.72415152 0.0 0.0 0.0 36.72415152" Properties=species:S:1:pos:R:3 dft_energy_ryd=-543.13104494 molecule_idx=253 crystal_idx=217 pbc="F F F" S 13.18911004 19.61271947 17.19389571 S 14.69687684 20.18722328 16.12268378 N 16.09286071 19.49167490 16.45873962 S 16.17311523 18.36157053 17.67821562 H 17.35978851 15.79483662 18.06840916 H 17.78973116 17.53677471 20.11395146 S 17.80343084 22.97229966 20.75077632 C 17.93053688 17.88943279 17.46690818 H 18.08076324 17.83191246 16.38369292 C 18.18766979 16.50469635 18.17322000 S 18.20676470 20.22384075 19.02061799 C 18.57643869 16.96381519 19.60104326 H 18.91084820 16.12830110 20.22790946 C 18.99696635 18.82188914 18.13904571 C 19.54485270 16.06359236 17.63851425 S 19.57533414 22.31352790 20.32170101 N 19.62778887 20.96194129 19.47591220 H 19.68838051 15.31489318 16.86144173 H 19.67110066 19.26838500 17.39990825 C 19.75056532 17.84278815 19.11031757 H 20.35541824 18.36945138 19.85480585 C 20.47364358 16.86303297 18.19403710 H 21.53621377 16.89959983 17.96245177 25 Lattice="30.51615924 0.0 0.0 0.0 30.51615924 0.0 0.0 0.0 30.51615924" Properties=species:S:1:pos:R:3 dft_energy_ryd=-347.28707254 molecule_idx=254 crystal_idx=218 pbc="F F F" H 12.96499420 15.58221935 -16.38596225 O 13.85560631 15.20703655 -16.51511282 H 14.10180692 13.81958609 -15.40475168 N 14.80573721 16.15212807 -12.31072256 N 14.30415429 13.30218204 -14.52948032 H 14.53372690 12.45667458 -12.06893917 H 14.87513953 14.07453978 -11.44527356 C 14.56787766 14.02645832 -13.42989192 N 14.93416482 17.42612823 -12.62502138 H 14.23836194 12.29113142 -14.49113026 C 14.69780187 15.44493362 -13.48890657 N 14.73509272 13.43629038 -12.23041008 N 14.91386436 17.59927356 -13.98604745 C 14.76051974 16.38151648 -14.54678434 H 14.61583442 17.18083402 -16.50657295 C 14.82078018 16.20759606 -16.03329244 H 15.38323868 15.46250388 -18.48479682 H 16.30074580 14.64268992 -16.18699070 C 16.21086335 15.70664424 -16.49984700 C 16.33222397 15.78646695 -18.02527695 H 16.52445300 16.83489320 -18.29320910 H 17.24627127 14.09230356 -18.40964356 H 16.99182420 16.77893836 -15.03842576 O 17.26202758 16.49009934 -15.93397956 O 17.44216479 15.03620761 -18.54880653 18 Lattice="30.1257684 0.0 0.0 0.0 30.1257684 0.0 0.0 0.0 30.1257684" Properties=species:S:1:pos:R:3 dft_energy_ryd=-210.84067256 molecule_idx=255 crystal_idx=219 pbc="F F F" H 13.12720036 12.19702189 -14.10089145 H 13.13358394 14.69121700 -14.09692400 N 13.93915074 16.96048887 -14.61653973 N 13.94306529 18.28745849 -14.61318117 C 13.97351646 12.74091335 -14.52052439 C 13.97045593 14.13613937 -14.51689561 H 15.05958237 19.98925907 -15.05960294 C 15.05958557 18.89803981 -15.05959781 H 15.05959041 10.94953332 -15.05959442 C 15.05959161 12.03995328 -15.05959154 C 15.05959145 16.32274845 -15.05958885 C 15.05959238 14.84661471 -15.05958814 C 16.14872940 14.13614005 -15.60228104 C 16.14566787 12.74091415 -15.59865517 N 16.17611058 18.28746023 -15.50600408 N 16.18003181 16.96049063 -15.50263614 H 16.98560284 14.69121798 -16.02224934 H 16.99198447 12.19702290 -16.01828767 15 Lattice="21.17191608 0.0 0.0 0.0 21.17191608 0.0 0.0 0.0 21.17191608" Properties=species:S:1:pos:R:3 dft_energy_ryd=-314.99017578 molecule_idx=256 crystal_idx=220 pbc="F F F" O 7.71592087 10.69173055 -9.32169747 H 8.44635195 12.00816848 -11.30653232 C 8.82152709 10.61163072 -9.84653338 N 9.19214343 11.41964689 -10.93230135 H 9.49510378 9.07398731 -8.67181455 N 9.78629374 9.68885608 -9.43328882 C 10.39578339 11.39363579 -11.61050524 O 10.58286104 11.98471162 -12.67136384 C 11.07453913 9.50808477 -9.93424144 C 11.53490279 10.57777194 -10.94921432 O 11.81869687 8.63095002 -9.51138534 O 12.25995429 11.56121253 -10.19132485 O 12.30213474 9.95095969 -11.93447467 H 12.33823299 10.58285779 -12.68670068 H 13.00468239 11.08492435 -9.76775033 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=257 crystal_idx=220 pbc="F F F" H 4.55736996 5.60720250 -5.25967440 O 4.87018414 4.93337620 -4.63050964 H 5.57244590 4.45942131 -5.10981598 15 Lattice="21.68672184 0.0 0.0 0.0 21.68672184 0.0 0.0 0.0 21.68672184" Properties=species:S:1:pos:R:3 dft_energy_ryd=-174.36941454 molecule_idx=258 crystal_idx=221 pbc="F F F" H 8.43627052 10.17950543 -9.89592160 S 9.26389150 11.90482631 -11.30923505 H 9.30490105 9.48982593 -11.28553415 C 9.34315927 10.27006881 -10.50927609 H 10.57034177 10.85173231 -8.82729942 C 10.59893949 10.09467125 -9.62832120 H 10.61473941 9.09373100 -9.17335670 H 10.82565548 10.98759321 -12.90694300 C 10.86900605 11.80018473 -12.16508676 H 10.99545418 12.74735898 -12.70757711 C 11.89770311 10.27793455 -10.40390566 C 12.04732447 11.57163772 -11.19418422 H 12.08275086 12.41253477 -10.48203031 O 12.78023704 9.41970769 -10.39639202 H 12.99864921 11.52771065 -11.74396005 22 Lattice="28.06792128 0.0 0.0 0.0 28.06792128 0.0 0.0 0.0 28.06792128" Properties=species:S:1:pos:R:3 dft_energy_ryd=-269.5704999 molecule_idx=259 crystal_idx=222 pbc="F F F" O 10.68949282 14.62478754 -14.98136478 C 11.72857093 14.87887367 -14.40749248 O 11.78135276 17.26641535 -14.81181706 O 12.33602561 13.94719503 -13.60898075 C 12.41715941 16.26619012 -14.54994073 H 13.40177270 14.95954674 -12.12633024 H 13.60403341 12.46288815 -11.90763473 C 13.62063276 14.31630653 -12.99334335 O 13.77676599 16.31689864 -14.39423810 H 13.82381069 11.80679713 -14.29809771 H 13.93197991 13.93324990 -15.75893674 C 14.29364082 13.01398434 -12.56219760 C 14.46410097 15.07967485 -14.00535765 C 14.72153196 12.16146764 -13.76885034 C 14.84379645 14.23183531 -15.21825761 H 15.17628613 13.27987137 -11.95892780 H 15.26344006 11.27315601 -13.41439527 H 15.37452510 15.43439347 -13.50106883 H 15.45609502 14.83546979 -15.90228064 C 15.59529036 12.97748985 -14.73455860 H 15.89848403 12.36663304 -15.59592912 H 16.52162560 13.28728908 -14.22041354 13 Lattice="23.57548956 0.0 0.0 0.0 23.57548956 0.0 0.0 0.0 23.57548956" Properties=species:S:1:pos:R:3 dft_energy_ryd=-202.38792423 molecule_idx=260 crystal_idx=223 pbc="F F F" H 9.40737537 12.00765064 -12.88234940 H 9.84564900 13.64617510 -11.21230982 C 10.36669028 11.99608265 -12.36748157 N 10.56574883 12.96037449 -11.43164413 H 11.21331517 10.29730715 -13.36746296 C 11.34763905 11.08021735 -12.62526349 C 11.75237320 13.06582255 -10.66108607 S 11.82522776 14.25105084 -9.48966695 C 12.56447001 11.23586995 -11.87386234 N 12.74800789 12.17565470 -10.94305675 H 13.52463075 9.60153273 -12.72395423 N 13.61687469 10.40359303 -12.11416567 H 14.43656099 10.49323189 -11.52225968 21 Lattice="31.04541216 0.0 0.0 0.0 31.04541216 0.0 0.0 0.0 31.04541216" Properties=species:S:1:pos:R:3 dft_energy_ryd=-417.34115595 molecule_idx=261 crystal_idx=224 pbc="T T T" O 13.50663438 17.90895590 15.57048954 H 13.97636538 16.01457369 16.78932385 S 14.45268848 17.41053762 14.26875575 H 13.51856985 18.90204889 17.36063283 C 14.72100791 15.45992335 16.22345523 H 14.51534673 19.69251391 16.08616942 C 14.22377674 18.73233247 16.53681022 H 14.97823989 13.92865109 17.72313738 C 15.09981147 15.93135743 14.94197160 C 15.26999158 14.29821160 16.74179426 O 15.81399808 16.64564583 12.50937887 H 15.11790413 18.20924319 16.91066631 O 16.45197371 12.02467610 17.72141795 C 16.03020293 15.14361578 14.21811419 C 16.21668442 13.57257579 15.99704592 N 16.40097491 15.58926412 12.89399617 N 16.81677771 12.35137837 16.57824340 C 16.59939142 13.97615763 14.72724129 O 17.22959139 14.96898959 12.21774535 H 17.31845908 13.41114080 14.13732821 O 17.64898250 11.73557953 15.89256490 21 Lattice="31.04541216 0.0 0.0 0.0 31.04541216 0.0 0.0 0.0 31.04541216" Properties=species:S:1:pos:R:3 dft_energy_ryd=-417.34115595 molecule_idx=262 crystal_idx=224 pbc="F F F" O 13.50663438 13.12984150 -15.47492262 H 13.97636538 15.02422371 -14.25608831 S 14.45268848 13.62825978 -16.77665641 H 13.51856985 12.13674851 -13.68477933 C 14.72100791 15.57887405 -14.82195693 H 14.51534673 11.34628349 -14.95924274 C 14.22377674 12.30646493 -14.50860194 H 14.97823989 17.11014631 -13.32227478 C 15.09981147 15.10743997 -16.10344056 C 15.26999158 16.74058580 -14.30361790 O 15.81399808 14.39315157 -18.53603329 H 15.11790413 12.82955421 -14.13474585 O 16.45197371 19.01412130 -13.32399421 C 16.03020293 15.89518162 -16.82729797 C 16.21668442 17.46622161 -15.04836624 N 16.40097491 15.44953328 -18.15141599 N 16.81677771 18.68741903 -14.46716876 C 16.59939142 17.06263977 -16.31817087 O 17.22959139 16.06980781 -18.82766681 H 17.31845908 17.62765660 -16.90808395 O 17.64898250 19.30321787 -15.15284726 8 Lattice="19.94597136 0.0 0.0 0.0 19.94597136 0.0 0.0 0.0 19.94597136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-114.2665721 molecule_idx=263 crystal_idx=225 pbc="F F F" H 8.57738234 8.51204325 -9.67130999 H 8.94527040 9.31169460 -11.14458756 N 9.25531231 9.03914332 -10.21564383 C 9.96822643 9.96817245 -9.45980788 O 9.96825966 9.96836972 -8.22354369 N 10.68162600 10.89753443 -10.21588765 H 10.99129316 10.62502473 -11.14447164 H 11.35921425 11.42460206 -9.67133236 23 Lattice="38.68065684 0.0 0.0 0.0 38.68065684 0.0 0.0 0.0 38.68065684" Properties=species:S:1:pos:R:3 dft_energy_ryd=-323.64069506 molecule_idx=264 crystal_idx=226 pbc="F F F" H 17.32222216 20.96601524 -22.88180768 H 17.71359609 21.56161927 -20.42400323 C 17.88019728 20.04153926 -22.99692615 N 17.89594965 19.42147567 -24.18520285 C 18.32289199 20.79932682 -19.94127797 H 18.37484814 21.60875199 -17.87976606 C 18.63979033 19.34143689 -22.01373811 C 18.67737966 20.82283722 -18.57040559 N 18.66381166 18.32562074 -23.97428107 H 18.82296848 17.68145706 -24.74106147 C 18.82232113 19.69963055 -20.62230512 C 19.13372494 18.22870931 -22.69840801 C 19.45249624 19.74070456 -18.17779078 S 19.66966948 20.39890461 -15.47793364 S 19.74121862 18.69255898 -19.54207516 H 19.75903425 17.40426696 -22.37207420 C 19.98499116 19.40711846 -16.87626920 C 20.57587890 19.35864864 -14.44451996 H 20.66855259 19.59191808 -13.38805198 C 20.76678259 18.31653704 -16.51695350 H 21.07994781 17.56042827 -17.23540455 C 21.10069743 18.29023340 -15.13780370 H 21.70196372 17.51119534 -14.67287433 33 Lattice="44.732429280000005 0.0 0.0 0.0 44.732429280000005 0.0 0.0 0.0 44.732429280000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-323.73040272 molecule_idx=265 crystal_idx=227 pbc="F F F" H 19.00013981 24.86561659 -26.39792617 H 19.46427557 23.35104575 -27.23313841 H 19.52591893 26.16924505 -24.74288774 C 19.83808853 24.20361573 -26.65423579 H 20.29500517 26.20116772 -23.13681821 C 20.44740525 25.94003016 -24.19184548 C 20.53621926 23.71546665 -25.42275863 H 20.52972186 24.77978660 -27.28970274 C 20.81827377 24.48460383 -24.31644800 O 20.88971038 22.40078932 -25.52262677 H 21.24133809 26.59695542 -24.58216661 C 21.50907469 23.80024594 -23.28257080 C 21.58530102 21.66709607 -24.47715997 O 21.86702167 24.41341472 -22.11998176 C 21.88142539 22.46629645 -23.33050938 O 21.82116174 20.48864325 -24.70299043 H 22.00039492 23.33219801 -20.34087805 C 22.54822010 22.11387962 -22.09338434 C 22.55471254 23.40210042 -21.28945649 H 22.91247035 20.11785238 -22.52231650 C 23.04486882 20.89125738 -21.76218387 H 23.56637384 23.78808271 -21.08939025 C 23.73769314 20.47189253 -20.55343286 H 23.72256156 22.34982460 -19.44126829 H 23.94815085 18.46222145 -21.31899962 C 24.03186155 21.30726376 -19.44778815 C 24.16691787 19.12349166 -20.47882886 C 24.72605909 20.81690531 -18.33920068 C 24.85713446 18.63600056 -19.37078978 H 24.94440769 21.48364181 -17.50420604 C 25.14775346 19.48284893 -18.29297921 H 25.16859743 17.59131421 -19.34576253 H 25.69330425 19.10676835 -17.42693088 15 Lattice="26.72211276 0.0 0.0 0.0 26.72211276 0.0 0.0 0.0 26.72211276" Properties=species:S:1:pos:R:3 dft_energy_ryd=-203.7465397 molecule_idx=266 crystal_idx=228 pbc="F F F" H 11.37279629 10.19655866 -12.16540688 C 11.99863404 11.05828534 -12.37805447 N 11.93560946 11.82241759 -13.45186577 O 12.63400512 13.91869261 -15.38140376 N 12.98842171 11.48017726 -11.51204260 H 13.23478662 11.05766324 -10.62155470 C 12.92212248 12.78268671 -13.27587560 H 13.53663997 16.34300367 -15.01595282 C 13.17714370 13.82523906 -14.28839238 C 13.58424310 12.58503152 -12.07331856 C 14.44370505 15.76782071 -14.78680130 O 14.13837569 14.71001560 -13.83957435 H 14.39960059 13.11775209 -11.59967590 H 14.83932496 15.34000660 -15.71758548 H 15.19302817 16.39308630 -14.29093253 24 Lattice="26.444441519999998 0.0 0.0 0.0 26.444441519999998 0.0 0.0 0.0 26.444441519999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-296.58209853 molecule_idx=267 crystal_idx=229 pbc="F F F" H 10.62339868 12.77371999 -13.52459995 H 11.81774511 14.65459426 -15.25311600 O 11.01601402 14.33568931 -14.79194226 H 11.17257198 14.81047502 -12.15882306 C 11.48141131 13.40852794 -13.79184520 C 11.97765335 14.16831180 -12.54049080 H 12.25195540 10.76752643 -13.17752947 S 12.34655201 12.96799513 -11.19780889 H 12.30294991 12.12944904 -15.32504047 C 12.62490863 12.54968189 -14.36272331 H 12.95842084 15.77337330 -13.62494791 C 13.08892907 11.43917121 -13.41263203 C 13.22761413 14.99420833 -12.89390901 C 13.65204117 12.06712699 -12.12891049 H 13.62238967 15.48918570 -11.99550144 H 13.88183992 10.86366611 -13.91405188 O 13.73848470 13.42845422 -14.70356664 H 14.02401100 11.29681305 -11.43595587 C 14.28926550 14.07357087 -13.51969139 C 14.79280224 13.03947982 -12.49824984 H 15.12160877 13.58145727 -11.59392041 H 15.14815854 14.64835045 -13.89131528 O 15.90191128 12.33990473 -13.10223264 H 16.22887331 11.69077784 -12.45270624 34 Lattice="35.8622964 0.0 0.0 0.0 35.8622964 0.0 0.0 0.0 35.8622964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-223.45052344 molecule_idx=268 crystal_idx=230 pbc="F F F" H 14.64255409 16.54280104 -17.19851980 H 14.91702063 18.96030792 -16.16916273 H 15.22805999 15.28226246 -14.71808689 H 15.52800473 17.92000950 -13.58635771 C 15.50943568 16.75425332 -16.56355556 C 15.67450819 18.20149238 -15.94480055 C 15.77653416 16.12698777 -15.14810520 C 15.94035438 17.55938689 -14.53469186 C 16.96442996 16.40460859 -17.05178204 H 17.07925730 15.58336040 -17.76643465 C 17.20440994 18.50722860 -16.15217717 C 17.29859348 16.11233118 -15.54079556 C 17.46462850 17.55843305 -14.92227444 H 17.56513757 18.10533320 -21.62813340 H 17.53051219 19.54916079 -16.06968039 C 17.59872139 17.73002898 -17.37944259 H 17.84344718 20.52629021 -20.59395584 H 18.01095036 15.32821351 -15.26045727 C 18.25587535 18.12440199 -18.47528141 H 18.32432563 16.30526369 -19.78500492 H 18.28950919 17.74917239 -14.22658381 C 18.38995891 18.29607172 -20.93237464 C 18.55582526 19.74217804 -20.31370822 C 18.65025481 17.34724860 -19.70253252 H 18.77533274 20.27106041 -18.08806961 C 18.89014033 19.44986120 -18.80277414 C 19.91429872 18.29533428 -21.31985941 C 20.07787668 19.72776300 -20.70641167 C 20.18016745 17.65317955 -19.90981849 C 20.34513910 19.10043233 -19.29104859 H 20.32676093 17.93482481 -22.26819156 H 20.62632122 20.57252563 -21.13642486 H 20.93777366 16.89445186 -19.68553294 H 21.21207987 19.31193998 -18.65616896 40 Lattice="43.70302944 0.0 0.0 0.0 43.70302944 0.0 0.0 0.0 43.70302944" Properties=species:S:1:pos:R:3 dft_energy_ryd=-473.72816049 molecule_idx=269 crystal_idx=231 pbc="F F F" H 16.31226994 17.74286299 23.48375638 H 16.35048378 19.01373056 21.33853437 C 17.16521649 18.37555278 23.23755826 C 17.18543004 19.09046924 22.03516690 H 18.23413158 17.92181800 25.06321795 C 18.24360546 18.47601891 24.12448501 C 18.27412270 19.90658516 21.71362141 H 18.29412761 20.47537843 20.78731793 C 19.33612596 19.29138077 23.81950058 O 19.37432273 22.67961676 21.23614347 C 19.34274492 20.00605185 22.61379900 H 20.18192109 19.36859368 24.49956661 C 20.36519096 22.12294718 21.70063880 N 20.45534284 20.85146757 22.31210206 H 21.46683786 24.07557060 20.24137554 N 21.65850025 22.66663719 21.77529243 C 21.80583839 20.50048734 22.54225099 H 22.19062545 22.28921556 18.58926605 C 22.24137058 23.38523794 20.59425335 O 22.25886750 19.42312350 22.91829856 H 22.25931812 25.01181041 22.66699775 N 22.54081630 21.66934223 22.29206466 C 22.62635913 22.31624736 19.58717879 C 23.28352323 25.10304012 22.26356220 C 23.46581846 21.39043374 20.07978770 H 23.46275463 26.13859116 21.93998802 C 23.50044518 24.09547877 21.13300777 C 23.83269427 21.61095347 21.53885429 H 23.80578174 20.51190764 19.53331935 H 24.14586250 22.79530391 23.87595918 O 24.25791668 24.81225824 23.29360392 H 24.47784364 24.76265731 19.05253317 H 24.41414013 20.79161478 21.97698265 C 24.47620808 23.00044829 21.73816053 C 24.59546825 24.40643402 20.07693580 C 24.71334107 23.44300746 23.18406467 C 25.50960075 23.39565603 20.65039612 O 25.79070374 24.81280552 20.79475411 H 25.77641155 23.43898766 23.46358618 H 26.27437443 22.77673381 20.17857532 16 Lattice="23.96577456 0.0 0.0 0.0 23.96577456 0.0 0.0 0.0 23.96577456" Properties=species:S:1:pos:R:3 dft_energy_ryd=-218.30718434 molecule_idx=270 crystal_idx=232 pbc="F F F" H 9.46500001 11.17584356 -12.31653758 H 9.64892543 12.45752740 -13.52290352 C 10.19911811 11.81794776 -12.81923884 O 10.34567148 13.45800910 -10.95830235 C 10.86446787 12.71240608 -11.77545719 H 11.30072689 9.95282671 -13.27482838 C 11.34117929 11.02878347 -13.49539965 H 11.37330582 11.13903948 -14.58709942 N 12.25150233 12.51534291 -11.92900416 C 12.63414088 11.57891676 -12.90589489 H 12.91239912 12.15944720 -9.43542622 O 13.17403213 13.25414483 -11.21847996 C 13.71743317 12.45405331 -10.12432942 O 13.79020352 11.27696703 -13.17075403 H 14.24274685 11.57799293 -10.52860678 H 14.42334059 13.12494499 -9.62193116 22 Lattice="31.57323624 0.0 0.0 0.0 31.57323624 0.0 0.0 0.0 31.57323624" Properties=species:S:1:pos:R:3 dft_energy_ryd=-350.33373474 molecule_idx=271 crystal_idx=233 pbc="F F F" O 13.72135230 17.32909295 -16.42284151 H 13.70524038 14.36410946 -19.82857699 H 14.18989290 13.26868747 -18.48274893 H 14.17716080 18.23164139 -14.85067178 O 14.26346456 15.34355962 -18.14334489 C 14.42487684 14.19822912 -19.02017494 C 14.68576863 16.57567828 -16.17297560 O 14.93610288 17.95743397 -14.25940261 C 15.05858697 15.44625194 -17.04548185 C 15.44411669 16.88190629 -14.91927335 H 15.44573445 14.15142207 -19.41752090 H 16.12340956 17.41772334 -12.15162889 C 16.12521273 14.68706311 -16.64985973 C 16.51038657 16.12298117 -14.52377669 O 16.63299500 13.61177128 -17.30973123 C 16.88330627 14.99355219 -15.39615760 C 17.14426608 17.37091324 -12.54897459 O 17.30572610 16.22559316 -13.42573844 H 17.39199123 13.33750748 -16.71846677 H 17.37925395 18.30045690 -13.08639532 H 17.86390190 17.20503352 -11.74056658 O 17.84785569 14.23999457 -15.14629320 16 Lattice="29.96790804 0.0 0.0 0.0 29.96790804 0.0 0.0 0.0 29.96790804" Properties=species:S:1:pos:R:3 dft_energy_ryd=-161.09992493 molecule_idx=272 crystal_idx=234 pbc="F F F" H 10.42932820 14.40320588 -16.57097812 O 11.22508008 13.95097380 -16.21783042 O 11.93670747 16.12206613 -16.33511026 C 12.17275015 14.94632883 -16.05612193 C 13.42926234 14.40336340 -15.52425122 H 13.47184602 13.33508016 -15.30741479 H 14.38660281 16.27490101 -15.51995347 C 14.49153423 15.21016389 -15.28992839 C 15.74061142 14.75812108 -14.73215489 H 15.84477989 13.68522555 -14.53992951 H 16.63391908 16.66074504 -14.61001739 C 16.75706540 15.59023971 -14.41400216 H 18.09434936 14.06948867 -13.68252013 C 18.03799120 15.16243935 -13.77519396 H 18.13145944 15.60252987 -12.76751624 H 18.90896060 15.51737525 -14.34932480 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=273 crystal_idx=235 pbc="F F F" O 4.74737598 4.69529784 -5.03393698 H 4.79806195 5.35002755 -4.31539726 H 5.45456207 4.95467461 -5.65066577 14 Lattice="23.73641928 0.0 0.0 0.0 23.73641928 0.0 0.0 0.0 23.73641928" Properties=species:S:1:pos:R:3 dft_energy_ryd=-351.86555074 molecule_idx=274 crystal_idx=235 pbc="F F F" S 9.09118911 13.27227899 -11.57805014 N 9.97268441 12.92404390 -12.92049456 O 10.14434628 12.54901486 -9.17383755 N 10.29258504 12.57205693 -10.40233041 C 11.09791724 12.32421853 -12.55309795 C 11.32668115 12.10682360 -11.16718087 H 11.88229703 12.04471496 -14.46264646 N 12.04406934 11.90286731 -13.46784650 C 12.53885449 11.45140447 -10.66398282 O 12.83329789 11.23291845 -9.49198601 C 13.21872331 11.23741046 -13.11077196 N 13.38968806 11.06907794 -11.72837122 O 14.03434515 10.83682003 -13.93828657 H 14.25302803 10.59605600 -11.46082338 26 Lattice="32.796323279999996 0.0 0.0 0.0 32.796323279999996 0.0 0.0 0.0 32.796323279999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-355.1272962 molecule_idx=275 crystal_idx=236 pbc="F F F" H 13.24382041 17.84307941 -16.15130073 C 14.30175641 17.66595586 -15.91554121 H 14.47686087 17.81930492 -14.83875839 O 14.55226617 16.27531274 -16.24930686 H 14.95657414 14.80086094 -18.27241777 H 14.99813176 18.43526736 -17.81905695 H 15.08664064 19.61517973 -16.46237495 C 15.20264991 18.56011759 -16.74433355 C 15.89877203 15.89653957 -16.03443507 C 15.95925841 14.47854741 -17.95040920 O 16.04899438 14.57136438 -16.50442475 H 16.10411428 13.41605307 -18.18778964 O 16.11319363 15.87846500 -14.63735383 O 16.59236002 18.23544603 -16.48291303 O 16.86020715 16.72165005 -18.16816320 C 16.90209589 16.88426401 -16.76403462 H 16.94781381 15.34964127 -19.67847205 C 17.03386491 15.34111214 -18.58368253 H 17.53049800 15.69008203 -13.18208103 C 17.49882816 15.63882378 -14.27840307 H 17.79497437 14.63228044 -14.61370278 H 18.03857632 14.99670897 -18.29240168 H 18.11183127 17.70318113 -14.53936238 O 18.23581454 16.66272508 -16.34940103 C 18.38145773 16.69986794 -14.90550438 H 19.44357668 16.50310096 -14.70930721 19 Lattice="28.01643012 0.0 0.0 0.0 28.01643012 0.0 0.0 0.0 28.01643012" Properties=species:S:1:pos:R:3 dft_energy_ryd=-276.12078598 molecule_idx=276 crystal_idx=237 pbc="F F F" H 12.97464130 16.23491312 -13.14336305 H 12.99088886 12.27009216 -10.26647652 O 13.15641670 14.07209606 -11.30470033 C 13.38168094 15.27909981 -13.46779156 O 13.48281139 17.20321138 -15.94540866 C 13.52376260 14.18518587 -12.63747398 C 13.72844116 12.81856392 -10.86582421 C 13.81138373 15.06633397 -14.79273419 C 13.82769800 16.03475615 -15.90537795 C 14.05274780 12.95891180 -13.08522631 H 14.06369550 13.34677625 -17.34739332 O 14.05183395 12.04354397 -12.05250406 C 14.32490908 13.85004944 -15.24178866 O 14.35176682 15.37930297 -17.02875030 C 14.46267781 12.74067893 -14.39208278 H 14.66095621 13.01673339 -10.30804535 C 14.66808896 14.00030460 -16.69795861 H 14.86097570 11.77942430 -14.71391096 H 15.73438042 13.82977886 -16.91294600 15 Lattice="19.87775748 0.0 0.0 0.0 19.87775748 0.0 0.0 0.0 19.87775748" Properties=species:S:1:pos:R:3 dft_energy_ryd=-285.45958313 molecule_idx=277 crystal_idx=238 pbc="F F F" S 8.84417751 8.09361557 -8.56054456 O 9.07886946 8.31125949 -10.19796249 H 8.96869110 9.88448475 -12.18953049 O 9.31785626 9.65766477 -8.22719320 O 9.17140661 11.37579285 -10.76858143 C 9.73329092 10.27572496 -11.50821722 H 9.52699073 12.12624843 -8.87212857 C 10.04092137 11.52609553 -9.63204472 C 10.16734404 9.24660362 -10.45629957 C 10.34673804 10.10090905 -9.16084376 O 9.86940054 7.17423814 -8.06018452 H 10.61851090 10.61044900 -12.08468504 H 11.06711717 8.68095204 -10.73016647 H 10.98675956 12.02168978 -9.92983370 H 11.33249265 9.98483887 -8.69235110 24 Lattice="30.2353128 0.0 0.0 0.0 30.2353128 0.0 0.0 0.0 30.2353128" Properties=species:S:1:pos:R:3 dft_energy_ryd=-520.90476621 molecule_idx=278 crystal_idx=239 pbc="F F F" O 12.09542942 17.15509304 -14.90630638 H 12.62303726 15.04012605 -15.53654162 N 13.26829801 17.32835281 -14.56945009 C 13.71042699 15.12589463 -15.57999801 H 13.78729312 12.97395236 -14.94760277 O 13.76011211 18.34866723 -14.08382790 O 14.09694895 15.35830591 -16.94716103 N 14.13815735 16.19014985 -14.68688348 C 14.45943431 13.79648811 -15.19867237 O 15.17536416 13.44751844 -16.39763008 N 15.34212219 14.04777710 -14.07032180 C 15.35304515 14.68829795 -17.08472928 O 15.09953850 11.87340150 -13.44888184 H 15.52042747 14.47769792 -18.14818245 C 15.56890226 16.44212943 -14.63879673 H 15.75900420 17.26353260 -13.94523765 N 15.78632400 12.89048432 -13.33665384 O 16.11785185 16.78894523 -15.92400652 C 16.31844165 15.11097581 -14.25675123 O 16.77356752 13.04632057 -12.61603245 C 16.56412387 15.54519646 -16.47131297 H 16.92673706 15.19553103 -13.35415404 O 17.19310591 14.87564646 -15.37532038 H 17.32288296 15.75009152 -17.23612135 26 Lattice="33.30954144 0.0 0.0 0.0 33.30954144 0.0 0.0 0.0 33.30954144" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.6111799 molecule_idx=279 crystal_idx=240 pbc="F F F" H 13.77608347 16.97298244 -15.29666168 H 14.31949145 19.02695940 -13.96306388 H 14.32874534 17.59711154 -12.90381911 H 14.47838090 16.81319609 -17.79465402 C 14.81764741 17.16972344 -14.99268694 C 14.83142750 18.07526926 -13.75603538 H 15.18213626 18.78784342 -16.40606383 H 15.27034406 16.19491522 -14.75105549 C 15.50376488 16.90396170 -17.40686903 C 15.58396439 17.79254737 -16.16786966 H 15.86316148 18.30761033 -13.45321491 H 15.89945780 15.89742036 -17.21383457 O 16.24175040 16.67993621 -19.94681767 O 16.29473560 18.98640947 -18.87146722 S 16.45538769 17.54521943 -18.79874983 H 16.63808687 17.91336145 -15.87455193 N 18.12035586 17.32765984 -18.37965484 O 18.25913459 15.84523762 -16.04659876 H 18.37189978 13.21005483 -16.79343806 H 18.30564882 17.77616865 -17.47184875 C 18.59388505 15.30804321 -17.11498857 N 18.51850262 15.98876037 -18.30956153 H 18.84064323 15.59301201 -19.18768306 C 19.12030281 13.89066960 -17.22059002 H 19.34118306 13.58200815 -18.25163567 H 20.03084479 13.80088461 -16.61355166 19 Lattice="29.054297159999997 0.0 0.0 0.0 29.054297159999997 0.0 0.0 0.0 29.054297159999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-484.33017023 molecule_idx=280 crystal_idx=241 pbc="F F F" O 11.46821970 13.21275571 -15.61226789 O 11.73500773 13.66097007 -13.46300592 N 12.12203723 13.52862609 -14.62701551 O 13.37568669 15.10394858 -16.70046829 H 13.39169715 15.71221109 -13.95710514 C 13.64737170 13.75818188 -14.80867095 O 13.70271001 11.38053410 -14.79160053 N 13.91166293 14.06872881 -16.31125972 H 14.24382616 14.55082092 -12.89821071 C 14.13144861 14.89988824 -13.93244679 N 14.32599437 12.38721229 -14.46800657 O 14.62434762 13.29486353 -16.93981148 O 15.38664236 15.33910314 -14.47655657 O 15.42341050 12.45857487 -13.92155331 O 15.71846068 16.42246288 -12.46142383 C 16.10857935 16.14191082 -13.58889920 N 17.27395566 16.53003520 -14.17207073 H 17.47629488 16.30565696 -15.13935946 H 17.86439248 17.17526060 -13.66201306 31 Lattice="38.351124 0.0 0.0 0.0 38.351124 0.0 0.0 0.0 38.351124" Properties=species:S:1:pos:R:3 dft_energy_ryd=-550.85295361 molecule_idx=281 crystal_idx=242 pbc="F F F" O 16.79871800 19.11709553 -18.81007094 H 16.87143364 20.88828442 -17.02629891 H 17.05200785 21.88053186 -18.49066121 C 17.59655843 21.43177138 -17.64709879 H 17.71399759 23.22637265 -16.46990331 C 17.99926657 19.34728166 -18.74674870 H 18.06232302 14.26791569 -19.10358133 S 18.20713068 17.08290766 -20.23044084 C 18.39287738 22.45258151 -16.85608389 O 18.55157125 20.46171859 -18.19840283 H 18.90185282 21.98045462 -16.00504212 S 18.99679270 16.31603051 -16.96439762 C 19.10274722 18.40326392 -19.25738348 C 19.15000295 14.41436072 -19.10757784 H 19.14730052 22.94102678 -17.48737533 H 19.19366361 22.57123114 -21.33836663 H 19.37979920 13.99019603 -17.00124497 O 19.39381434 19.90736448 -21.06835250 S 19.55994842 15.58597512 -20.46963964 H 19.62295264 13.47363662 -19.44076429 H 19.64402105 20.68267770 -22.93833207 C 19.66992848 14.77615301 -17.72030616 C 20.08828147 19.15577764 -20.17133107 S 20.12307315 17.77026618 -17.82390201 C 20.17689868 20.75014369 -21.98168945 C 20.21194117 22.17515575 -21.45151816 H 20.72144490 22.21149064 -20.47936920 H 20.75708955 22.82002510 -22.15611052 H 20.76354218 14.86459371 -17.71335633 H 21.18282800 20.32379367 -22.08287233 O 21.30681457 19.07054409 -20.10239979 20 Lattice="30.03405804 0.0 0.0 0.0 30.03405804 0.0 0.0 0.0 30.03405804" Properties=species:S:1:pos:R:3 dft_energy_ryd=-410.6524338 molecule_idx=282 crystal_idx=243 pbc="T T T" H 12.23705821 14.87888477 17.45001803 H 12.41504112 16.65850112 17.33083874 H 12.77592779 15.62190746 15.89532430 C 12.80756370 15.69168905 16.99072934 N 13.60813415 13.84559260 13.20320211 N 14.01665224 14.91904642 13.94695238 N 14.19599615 15.54302440 17.42360028 N 14.54837794 14.72037415 18.43466396 N 14.57021766 13.38181515 12.46274077 S 15.34472104 17.31187723 15.64663047 C 15.29977406 15.10748060 13.62381816 C 15.32616941 16.15582754 16.96737776 N 15.66330209 14.16359908 12.71518470 N 15.85547347 14.82106725 18.56362383 S 16.44682952 16.29275682 14.23011409 N 16.36917605 15.71113129 17.67885397 C 16.95464185 13.90812462 12.08838662 H 16.82888042 13.03290447 11.44347153 H 17.26448978 14.77419053 11.48855730 H 17.71052677 13.69915888 12.85811910 20 Lattice="30.03405804 0.0 0.0 0.0 30.03405804 0.0 0.0 0.0 30.03405804" Properties=species:S:1:pos:R:3 dft_energy_ryd=-410.6524338 molecule_idx=283 crystal_idx=243 pbc="F F F" H 12.23705821 15.14501057 -12.58404001 H 12.41504112 13.36539422 -12.70321930 H 12.77592779 14.40198788 -14.13873374 C 12.80756370 14.33220629 -13.04332870 N 13.60813415 16.17830274 -16.83085593 N 14.01665224 15.10484892 -16.08710566 N 14.19599615 14.48087094 -12.61045776 N 14.54837794 15.30352119 -11.59939408 N 14.57021766 16.64208019 -17.57131727 S 15.34472104 12.71201811 -14.38742757 C 15.29977406 14.91641474 -16.41023988 C 15.32616941 13.86806780 -13.06668028 N 15.66330209 15.86029626 -17.31887334 N 15.85547347 15.20282809 -11.47043421 S 16.44682952 13.73113852 -15.80394395 N 16.36917605 14.31276405 -12.35520407 C 16.95464185 16.11577072 -17.94567142 H 16.82888042 16.99099087 -18.59058651 H 17.26448978 15.24970481 -18.54550074 H 17.71052677 16.32473646 -17.17593894 25 Lattice="39.152862 0.0 0.0 0.0 39.152862 0.0 0.0 0.0 39.152862" Properties=species:S:1:pos:R:3 dft_energy_ryd=-505.16133006 molecule_idx=284 crystal_idx=244 pbc="F F F" O 14.86724385 19.59874938 -16.28690235 N 15.92342429 19.07676496 -15.96570208 O 16.34612200 18.79083648 -14.85496456 N 16.77090581 18.60173558 -17.09884181 N 17.55968007 19.56866900 -17.45648727 O 17.60659610 20.72112718 -16.96979295 H 18.10252439 17.09809628 -18.48025545 C 18.48378387 19.22259237 -18.55234347 C 18.66487530 17.89711579 -18.95846953 H 19.01303245 21.29798935 -18.84250542 C 19.17730280 20.26753364 -19.15026156 C 19.57752471 17.63064293 -19.97556372 H 19.71991196 16.60233320 -20.30771596 O 20.08201214 22.15090262 -20.98348254 C 20.09440649 19.95590939 -20.15325989 C 20.33614884 18.64117282 -20.59834141 N 20.76421597 21.12424454 -20.76105777 H 21.12567417 17.25135339 -22.02533775 C 21.32112244 18.27169567 -21.67386445 H 21.27754459 18.96277603 -22.52543589 N 22.02973363 20.95567646 -20.98004332 O 22.46264179 22.18231290 -22.87726459 H 22.34967316 18.32066969 -21.28812310 N 22.56392450 22.18181586 -21.65906105 O 23.12712318 22.97443297 -20.92207077 14 Lattice="25.58613204 0.0 0.0 0.0 25.58613204 0.0 0.0 0.0 25.58613204" Properties=species:S:1:pos:R:3 dft_energy_ryd=-212.53085526 molecule_idx=285 crystal_idx=245 pbc="F F F" H 10.52584844 13.58721144 -11.93481806 H 11.34419516 16.17602830 -11.30703524 C 11.50350575 14.03949215 -12.04804554 O 11.90236154 11.22796055 -13.05073891 C 11.92273028 15.35865554 -11.73109017 N 12.37476252 10.00997802 -13.57377090 C 12.64191421 13.44859324 -12.54148655 C 12.93536591 12.12868011 -13.03579486 N 13.20251745 15.56729421 -12.00350158 C 13.65455337 10.21862751 -13.84618480 O 13.67491509 14.34931142 -12.52653587 C 14.07375367 11.53778506 -13.52923112 H 14.23308552 9.40124884 -14.27023975 H 15.05143102 11.99007361 -13.64246654 40 Lattice="38.987381160000005 0.0 0.0 0.0 38.987381160000005 0.0 0.0 0.0 38.987381160000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-492.25028157 molecule_idx=286 crystal_idx=246 pbc="F F F" H 16.95457487 18.19244741 -16.48207181 H 17.14706315 18.65777677 -14.01385698 H 17.31103891 19.61168477 -21.66336791 O 17.59493134 18.76770278 -21.24243697 H 17.60091129 19.83767611 -16.20666375 C 17.80027702 18.76338109 -16.07308537 H 17.69932200 18.90994558 -18.81039458 C 18.04459815 18.42081943 -14.60302244 H 18.26813146 17.35257550 -14.47150866 H 18.36816455 18.60004194 -23.87709673 H 18.88564478 19.00118601 -14.19868024 O 18.62680711 21.00815260 -22.20935740 S 18.82184752 20.96571947 -18.66831568 C 18.76425517 19.14011488 -18.65871643 C 19.39818070 18.26202580 -23.70465145 H 18.94450634 16.90685238 -22.08163545 C 19.02401383 18.84231166 -21.21050896 H 19.62326864 17.43008051 -24.38420390 S 19.28719829 18.38121457 -17.06305036 C 19.42197529 20.25652431 -21.64357201 C 19.57015823 17.79457436 -22.26731327 H 20.08967612 19.08781777 -23.92797675 O 19.47318943 17.02537518 -19.68940946 C 19.55762893 18.46723279 -19.79864709 H 20.11016930 22.58226977 -16.49358573 H 19.43299399 16.82367018 -18.72666130 H 20.55132666 22.62693951 -21.39823264 C 20.56372506 21.30402059 -18.20253760 H 20.43916101 20.87941941 -16.07632207 H 20.90296233 22.10441123 -18.87592242 H 20.61497954 18.77493667 -19.75247496 O 20.73418999 20.53624439 -21.45560697 C 20.73055415 21.70793167 -16.73501249 O 20.95566034 17.47780562 -22.06725229 C 21.13912344 21.85766990 -21.91769618 H 20.97358728 21.94665166 -22.99940205 H 21.14954999 20.40587156 -18.44124419 H 20.98501042 16.93674684 -21.25309176 H 21.78133045 21.96530384 -16.52816000 H 22.20316221 21.93172261 -21.67210268 20 Lattice="29.606940719999997 0.0 0.0 0.0 29.606940719999997 0.0 0.0 0.0 29.606940719999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-375.52706336 molecule_idx=287 crystal_idx=247 pbc="F F F" H 12.15191057 12.50460505 -13.58716338 S 12.06790474 14.58476702 -14.76242480 C 12.92034630 13.24268374 -13.85155196 H 12.81272072 15.44005135 -16.84817012 H 13.64298150 12.77688261 -14.53753840 C 13.32832008 15.03757142 -15.95900697 S 13.75528898 13.62605850 -12.28148781 H 13.91074728 14.14434056 -16.24261988 O 14.21159206 16.04659479 -15.41660232 H 14.85428677 15.41264783 -13.48171158 H 14.94372180 16.67986006 -17.28141942 C 15.18700317 14.56549593 -12.86576654 C 15.29912950 16.37232892 -16.28146424 H 15.68821734 14.92222590 -11.95557794 H 15.80985685 17.21242934 -15.79143372 S 16.33797944 13.52373058 -13.84849818 S 16.50185724 15.03514538 -16.60763383 H 17.22444391 15.72403005 -14.40155946 C 17.16178072 14.75828301 -14.92302934 H 18.18326120 14.38361818 -15.06869034 19 Lattice="30.093222599999997 0.0 0.0 0.0 30.093222599999997 0.0 0.0 0.0 30.093222599999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-346.5107885 molecule_idx=288 crystal_idx=248 pbc="F F F" H 11.40153653 14.59991944 -14.50989232 H 11.77978895 16.17524138 -15.11539726 N 12.07425576 15.21592532 -14.95836391 O 12.83831402 13.04923260 -13.74635464 C 13.39388379 15.02259001 -14.60924828 H 13.31942835 12.32905958 -13.29988703 N 13.89049466 13.96948305 -14.02266741 N 13.92763618 17.36833475 -14.81823455 C 14.34091504 16.11296364 -14.89083379 O 15.04406527 18.15154153 -15.04406546 C 15.74716431 16.11314725 -15.19727168 N 16.16046237 17.36826574 -15.26988178 N 16.19765773 13.96958353 -16.06538635 H 16.76869493 12.32905208 -16.78822230 C 16.69432547 15.02241297 -15.47892156 O 17.24980687 13.04924848 -16.34176341 N 18.01369023 15.21588044 -15.12979433 H 18.30837822 16.17533444 -14.97268563 H 18.68661372 14.59989590 -15.57824053 22 Lattice="27.80104572 0.0 0.0 0.0 27.80104572 0.0 0.0 0.0 27.80104572" Properties=species:S:1:pos:R:3 dft_energy_ryd=-379.22952065 molecule_idx=289 crystal_idx=249 pbc="F F F" O 10.63124926 13.42720511 -13.10385005 O 11.87370889 15.54693174 -13.64636755 S 11.86641366 14.09829066 -13.46379391 O 12.19575601 11.02873196 -13.26553697 H 12.38292836 12.98307352 -15.74944090 C 12.86837039 13.25318230 -14.80668785 S 13.29474368 11.92563654 -13.57096717 H 13.32939980 13.40819760 -11.44276892 C 13.36244761 13.48951625 -12.53338009 H 13.79557301 15.15860213 -15.09236773 H 13.94464085 16.28132870 -12.82040701 C 14.12479731 14.15343112 -14.78966122 C 14.52719078 14.21661195 -13.24549475 O 14.63375613 11.38027624 -13.77048434 C 14.82287758 15.63079988 -12.73818885 H 14.91049765 13.67146109 -16.76074422 H 15.15488357 15.60982339 -11.69088821 C 15.25549566 13.70076689 -15.71702484 H 15.42128415 13.59055507 -13.10398210 H 15.62616760 12.70798074 -15.43794216 H 15.63501195 16.06572411 -13.33841597 H 16.08782424 14.41689095 -15.65662335 24 Lattice="37.30082076 0.0 0.0 0.0 37.30082076 0.0 0.0 0.0 37.30082076" Properties=species:S:1:pos:R:3 dft_energy_ryd=-281.06724312 molecule_idx=290 crystal_idx=250 pbc="F F F" H 15.79254810 15.83808731 -22.04219330 H 15.78906716 18.25710642 -21.51185613 C 16.26671438 17.55156955 -20.82985819 C 16.26900743 16.18623099 -21.12564260 H 16.84882848 14.20558739 -20.47850891 C 16.86457033 15.27098871 -20.24922833 C 16.87461156 18.00946475 -19.64752451 S 16.81227464 19.78135473 -19.39107680 S 17.34320644 20.12049764 -17.45302090 C 17.47260879 15.73465121 -19.07735342 C 17.48550401 17.10122112 -18.77426690 H 17.94324483 15.02883346 -18.39191870 H 17.95417496 17.45999533 -17.85747678 H 18.95853625 21.52887498 -15.62227653 C 19.11466635 20.38152362 -17.45766466 H 19.57047870 19.31571585 -19.28486894 C 19.63112814 21.11427530 -16.37505602 C 19.97507032 19.87213888 -18.43902053 C 21.00973819 21.32119444 -16.27337291 C 21.35109247 20.09777004 -18.33295812 H 21.40281179 21.89082954 -15.43032821 C 21.87475911 20.81663190 -17.25179662 H 22.01806955 19.70069905 -19.09919299 H 22.94873080 20.98620064 -17.17498185 26 Lattice="34.07090148 0.0 0.0 0.0 34.07090148 0.0 0.0 0.0 34.07090148" Properties=species:S:1:pos:R:3 dft_energy_ryd=-313.69590549 molecule_idx=291 crystal_idx=251 pbc="F F F" H 15.47606919 18.58118486 -13.78067042 S 15.67979653 17.78223301 -15.99855676 H 15.94979389 14.89680582 -21.45275020 H 16.24740765 17.37076933 -21.31773421 C 16.23474639 15.36634641 -20.51150639 H 16.30359757 13.51029442 -19.40646139 C 16.35042917 18.28025515 -14.37473632 C 16.39888319 16.75292316 -20.43224655 C 16.43176637 14.59476079 -19.36776214 H 16.78187092 13.17236071 -17.30722307 C 16.75010836 17.35547260 -19.21880351 C 16.79072519 15.18280372 -18.13964611 C 16.96968045 14.23629139 -17.01321823 H 16.86232629 18.43903861 -19.16036482 H 16.93000481 20.29448100 -14.93676287 C 16.95457285 16.59260487 -18.06121915 O 17.28927637 14.49871353 -15.85217699 H 16.79360705 17.39021460 -13.89910933 C 17.27744862 17.27260444 -16.75539353 C 17.37803626 19.41541237 -14.45061216 H 17.72193864 16.55113842 -16.05884979 H 17.64598944 19.69688061 -13.41776660 S 18.46627517 18.65559979 -16.95688927 C 18.66992231 19.02007223 -15.17672064 H 19.12409946 18.13791274 -14.69724708 H 19.40494178 19.83613931 -15.13888633 24 Lattice="34.078469039999995 0.0 0.0 0.0 34.078469039999995 0.0 0.0 0.0 34.078469039999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-312.7706206 molecule_idx=292 crystal_idx=252 pbc="F F F" H 14.08237212 15.65994509 -19.31967694 H 13.98479530 18.16046102 -19.33172634 C 14.81613313 16.23625907 -18.75593960 C 14.76275784 17.64778585 -18.76591519 H 15.81684689 14.49629881 -18.02253162 C 15.78893313 15.58206898 -18.02770963 H 15.65277032 19.47190286 -18.07831951 C 15.69103753 18.38703691 -18.06113219 C 16.75733791 16.30485292 -17.27438184 C 16.71414994 17.75201752 -17.30271612 O 18.20916743 13.63337082 -15.23632280 O 18.33821400 20.52148775 -15.46812385 H 18.38708829 21.48562460 -15.64251989 C 17.73328315 15.66036893 -16.44209996 C 17.67342880 18.49124857 -16.52734399 C 17.89633807 14.17968808 -16.28995061 C 17.75883020 19.97927477 -16.59665177 O 17.72243799 13.46276890 -17.45143516 H 17.88043036 12.52567958 -17.20254122 O 17.39925578 20.69314862 -17.53020168 C 18.59955098 16.41662482 -15.66385212 C 18.58285674 17.81866238 -15.71824166 H 19.29883272 18.38675995 -15.12814640 H 19.30586804 15.89937984 -15.01523639 18 Lattice="27.84586896 0.0 0.0 0.0 27.84586896 0.0 0.0 0.0 27.84586896" Properties=species:S:1:pos:R:3 dft_energy_ryd=-295.08427106 molecule_idx=293 crystal_idx=253 pbc="F F F" H 11.55916021 15.17518020 -16.20449777 H 11.77797142 16.58291725 -13.37589954 O 11.78899182 16.07971331 -14.21442047 O 12.16407545 14.42209055 -16.36004998 C 12.74407726 15.08924840 -14.11480544 C 12.92324524 14.24688612 -15.22656075 O 13.24645616 15.78899804 -11.92616285 C 13.52043021 14.90221660 -12.96117079 H 13.80129476 15.56446556 -11.15776031 C 13.87363637 13.22872143 -15.18040711 H 14.01276383 12.56730402 -16.03360440 C 14.48055289 13.89511105 -12.90842249 C 14.65414933 13.05589191 -14.02638270 H 15.09126091 13.75723384 -12.01650705 C 15.66227172 11.96986617 -14.03519645 O 15.87871288 11.20593608 -14.97345706 O 16.37409409 11.88224884 -12.85290793 H 17.00485422 11.14396931 -12.98978570 29 Lattice="32.5884006 0.0 0.0 0.0 32.5884006 0.0 0.0 0.0 32.5884006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-504.72248077 molecule_idx=294 crystal_idx=254 pbc="F F F" O 13.49405684 18.67196952 -17.79476519 O 14.27601059 16.53394605 -18.90135796 S 14.55198159 17.78698623 -18.22104524 H 14.64016750 15.80207860 -14.88351434 O 14.82932002 13.76784056 -14.72582545 H 15.01680185 14.75669386 -17.20146863 H 15.23217207 19.00616694 -20.11437820 O 15.40683818 17.48628015 -16.86348976 C 15.40283845 15.03327357 -15.06510910 H 15.51304969 13.09960258 -14.93316888 C 15.74105678 18.70710662 -19.19100390 C 15.83397298 15.06302662 -16.54034950 H 16.25152058 17.84785698 -13.24279048 H 16.05180438 19.58396810 -18.61415492 O 16.31524177 17.77809535 -14.21278796 C 16.40960977 16.42690842 -16.94973579 H 16.42503527 15.19652489 -13.14643203 H 16.59040941 18.05471582 -19.42389999 C 16.64999851 15.32729220 -14.21310731 H 16.79346904 16.34968644 -17.97778433 O 16.91152714 14.08886724 -16.73277281 C 17.23624856 16.72059512 -14.51524353 C 17.58771277 16.75129922 -16.01474359 O 17.68080065 14.33625083 -14.52580562 H 18.06819517 17.69831988 -16.29009428 C 18.02329029 14.41450433 -15.90393205 H 18.18282710 16.83505022 -13.95928845 O 18.56994107 15.69474934 -16.23998169 H 18.80494886 13.67119122 -16.09281593 21 Lattice="28.95639516 0.0 0.0 0.0 28.95639516 0.0 0.0 0.0 28.95639516" Properties=species:S:1:pos:R:3 dft_energy_ryd=-291.8783507 molecule_idx=295 crystal_idx=255 pbc="F F F" N 12.70190287 11.72404121 -14.35838071 H 12.71276708 14.26306161 -14.65405433 N 12.89419136 10.58205490 -13.75441742 N 13.59988494 12.59625941 -13.82344599 C 13.71660263 13.96254241 -14.32456633 H 14.01809566 14.60265403 -13.48487812 H 13.77365435 17.99324972 -15.01984498 H 13.95783513 15.83751293 -16.46613562 N 13.90485878 10.67273891 -12.83496083 C 14.33128299 11.92961187 -12.89801865 C 14.64849292 17.56060041 -14.54818112 H 14.41392550 13.39002581 -16.29279764 C 14.73463972 14.04547119 -15.47098820 C 14.89045151 15.46960840 -16.01621796 H 15.12804892 12.37304904 -12.31114625 N 15.24814882 16.41501373 -14.95176824 N 15.30963901 18.05208123 -13.50523900 H 15.67831762 15.49419360 -16.78167289 H 15.71118321 13.69165983 -15.11255914 N 16.30934191 16.18602525 -14.13185394 N 16.33266045 17.17447004 -13.27479798 11 Lattice="18.516708 0.0 0.0 0.0 18.516708 0.0 0.0 0.0 18.516708" Properties=species:S:1:pos:R:3 dft_energy_ryd=-226.92151256 molecule_idx=296 crystal_idx=256 pbc="F F F" N 8.43359072 10.25375750 -7.25639591 N 8.46243340 10.47727335 -9.64294300 H 8.70558067 10.37013460 -11.69239955 C 8.80000339 9.83130681 -8.49327084 C 8.94513286 9.89829207 -10.73591063 S 9.07892331 9.16181736 -6.23842397 C 9.59951910 8.61822353 -8.48390246 C 9.74697734 8.70941561 -10.72483436 N 9.83055957 8.12474088 -7.24047317 N 10.08072325 8.04944819 -9.62273503 H 10.11910706 8.30814074 -11.67126173 25 Lattice="29.67319656 0.0 0.0 0.0 29.67319656 0.0 0.0 0.0 29.67319656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-222.72243942 molecule_idx=297 crystal_idx=257 pbc="F F F" O 11.68065727 16.13990762 -14.68285013 H 12.22573944 17.37746692 -12.82788994 C 12.64259750 15.91353756 -13.95864135 H 12.74471179 14.20072223 -16.01541912 O 12.92641259 16.69031663 -12.85860214 H 13.12111687 13.90084151 -13.62133586 C 13.61197315 14.75451144 -14.12349317 C 13.75544063 14.34578547 -15.61095791 H 13.73531267 15.96084731 -17.11012617 H 14.23499540 12.30127554 -16.41545742 C 14.42200559 15.42807855 -16.44870958 C 14.52266011 13.04668704 -15.67225439 H 14.89469914 14.96715914 -12.39130346 C 14.99024208 14.98824739 -13.48347418 H 15.33465121 15.99549654 -13.74911515 C 15.55173507 12.84007057 -14.83701963 C 15.71924079 15.82807029 -16.51674317 H 15.89868594 16.62553154 -17.24410700 C 16.06403639 13.94955325 -13.94057082 H 16.13392619 11.91717492 -14.87619702 H 16.53665248 13.51102765 -13.05020302 C 16.94785458 15.39731274 -15.85695869 C 17.15125340 14.60575646 -14.77769049 H 17.85176225 15.80182137 -16.32044325 H 18.18453191 14.39569484 -14.49333147 20 Lattice="28.38570588 0.0 0.0 0.0 28.38570588 0.0 0.0 0.0 28.38570588" Properties=species:S:1:pos:R:3 dft_energy_ryd=-236.87602206 molecule_idx=298 crystal_idx=258 pbc="F F F" H 12.23056914 10.58270504 -13.68681663 H 12.19798337 11.20053104 -15.36146050 C 12.82297574 11.07642278 -14.46530740 H 12.92647485 12.55655407 -11.81157001 C 13.30917438 12.38942642 -13.97395391 C 13.32165451 12.97730395 -12.72960945 H 13.66334644 10.41681752 -14.73253967 O 13.89350842 13.21415147 -14.92418588 C 13.95567517 14.23889693 -12.91243750 O 14.21469450 15.20472425 -11.99990549 C 14.28791443 14.35771720 -14.24810636 H 14.31140067 15.63644129 -16.83406112 C 14.92315099 15.49852053 -14.78288551 C 14.88556383 16.41790715 -12.45347363 O 15.10400311 17.25862070 -11.59488893 C 15.20991936 16.48666207 -13.86352370 C 15.24082531 15.62073530 -16.24410202 H 15.70689763 17.40321199 -14.17676534 H 15.82355228 14.75498302 -16.59091358 H 15.80342573 16.54037709 -16.44620319 24 Lattice="29.13023736 0.0 0.0 0.0 29.13023736 0.0 0.0 0.0 29.13023736" Properties=species:S:1:pos:R:3 dft_energy_ryd=-271.91480021 molecule_idx=299 crystal_idx=259 pbc="F F F" H 12.03526725 16.41567515 -13.16422381 H 12.68801859 13.14430259 -15.66818337 H 12.73605557 18.00716916 -12.70786752 C 12.95239372 16.94568194 -12.87161952 O 13.19940294 14.93183937 -14.82602922 H 13.37583447 16.50065975 -11.96016671 H 13.53742498 12.67615230 -13.36683063 C 13.61427145 13.62150986 -15.32359567 O 13.92106257 16.92744913 -13.94895750 H 14.12097139 14.40340821 -17.28354934 C 14.26595558 12.84029519 -14.17224354 C 14.32907609 15.67867748 -14.34959779 C 14.60721008 13.84097510 -16.47525812 H 14.62909768 11.86538108 -14.53170809 O 14.93700914 14.99114958 -13.24558127 H 14.96053072 12.87588456 -16.86914188 O 15.26524640 15.91634038 -15.38701556 C 15.44276619 13.68387863 -13.65976990 C 15.78392690 14.65324120 -15.91232286 H 15.89076909 13.25498751 -12.75384810 C 16.48403901 13.90009919 -14.76916825 H 16.49079204 14.94734719 -16.69848587 H 16.87054653 12.93246697 -15.12453564 H 17.31882703 14.50192403 -14.38679545 18 Lattice="34.82136 0.0 0.0 0.0 34.82136 0.0 0.0 0.0 34.82136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-493.28478812 molecule_idx=300 crystal_idx=260 pbc="F F F" H 12.93068822 -17.60531166 15.48379827 C 14.01965075 -17.53437300 15.51604410 H 14.17405290 -16.04873851 14.00252200 S 14.80365939 -18.55361704 16.73509198 C 14.69106798 -16.69214550 14.71749599 S 16.24765770 -17.42031888 19.09089079 C 16.02464741 -17.42085236 17.33142986 S 16.45065152 -16.48792010 14.77670504 C 16.70719320 -16.57692683 16.52501679 S 17.88777708 -15.42139864 17.17036700 C 18.01567124 -17.25698340 19.20894011 S 18.80521681 -18.36507868 20.35362882 C 18.70675670 -16.42005044 18.39714139 C 20.23444801 -18.86344871 19.44097237 S 20.48271503 -16.34210420 18.38679993 H 20.48987450 -19.92051284 19.53746175 C 20.91688471 -18.03794639 18.63626558 H 21.76356130 -18.38444738 18.04160273 17 Lattice="24.396172919999998 0.0 0.0 0.0 24.396172919999998 0.0 0.0 0.0 24.396172919999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-229.82218715 molecule_idx=301 crystal_idx=261 pbc="F F F" H 9.82607906 11.23806319 -12.98804517 H 10.58295042 12.19221245 -10.89088223 H 10.19228104 12.86195927 -13.60944322 C 10.61977744 11.99112677 -13.09851628 C 11.24197523 12.35260524 -11.75395666 O 11.64064479 13.75754936 -11.75063292 O 11.74698324 11.07545529 -15.11047490 C 11.76362139 11.38222043 -13.91982153 H 12.45933892 10.63139227 -11.05073067 C 12.57255525 11.54158739 -11.66013810 N 12.83308977 11.22380616 -13.05919129 C 12.95957947 13.90979577 -11.35559020 O 13.48408175 15.00004003 -11.26909863 C 13.55773754 12.53957836 -11.05150609 H 13.67074284 10.73943143 -13.37073708 H 13.60953331 12.42961220 -9.95763755 H 14.57935777 12.47389368 -11.44392683 30 Lattice="40.18750092 0.0 0.0 0.0 40.18750092 0.0 0.0 0.0 40.18750092" Properties=species:S:1:pos:R:3 dft_energy_ryd=-333.84991682 molecule_idx=302 crystal_idx=262 pbc="F F F" H 17.41725803 19.77336744 -23.62586626 O 17.73583348 18.71923834 -21.30475768 H 17.96668481 21.32509312 -25.52050604 C 18.24442961 20.48078886 -23.56107643 C 18.55354384 21.34053342 -24.60230838 C 18.67825045 19.54998559 -21.28407389 H 18.53557742 18.14994289 -19.20529206 C 19.00334446 20.48107581 -22.37044827 H 18.94272245 17.21938213 -16.96306397 N 19.32332003 18.78837762 -19.07419567 C 19.56358022 19.63981618 -20.11961001 C 19.78124329 17.91041350 -16.86369263 C 19.63951985 22.23617819 -24.47499747 C 20.09569264 21.39012154 -22.25319134 H 19.88965242 22.90625727 -25.29830603 H 20.29618397 17.26796893 -14.88580440 C 20.08356352 18.79189762 -17.92654570 C 20.54422766 17.94061567 -15.70765152 C 20.61368341 20.54455886 -20.05875304 C 20.40030040 22.26891491 -23.31759289 N 20.85426114 21.39555036 -21.10447418 H 21.23906466 22.95969445 -23.21851425 C 21.17569731 19.70124105 -17.80900712 H 21.64205734 22.03396204 -20.97364264 C 21.49900017 20.63432612 -18.89423914 C 21.62996323 18.83656550 -15.58002575 C 21.93665116 19.69918342 -16.61966368 H 22.21861522 18.84980217 -14.66297458 O 22.44062237 21.46599428 -18.87294542 H 22.76337232 20.40706946 -16.55469621 21 Lattice="28.6437438 0.0 0.0 0.0 28.6437438 0.0 0.0 0.0 28.6437438" Properties=species:S:1:pos:R:3 dft_energy_ryd=-285.40255167 molecule_idx=303 crystal_idx=263 pbc="F F F" H 11.23776689 13.45269461 -14.90001820 H 11.21694314 14.92598077 -13.88136123 H 11.44675239 15.04776670 -15.67098721 C 11.65558072 14.46144953 -14.77057301 N 12.99609386 14.39868360 -12.12209710 N 13.10853676 14.39539086 -14.57916163 O 13.48508315 14.38439570 -16.85580947 C 13.66362804 14.34789928 -13.31948338 H 13.81968730 14.36074438 -10.13366527 C 13.94149319 14.34697570 -15.70604281 C 13.97256770 14.34038897 -11.20821033 C 15.03525940 14.25561384 -13.14061416 N 15.21568407 14.25322671 -11.76820634 N 15.33506811 14.25906347 -15.47235561 H 15.82882310 13.44193473 -17.35147410 C 15.98837413 14.20883560 -14.20651945 H 16.07380824 15.19715675 -17.21364537 H 16.11498098 14.19623274 -11.29908810 C 16.16940401 14.24103282 -16.68292272 H 17.20445007 14.07912914 -16.36690021 O 17.22336199 14.13875117 -14.08421150 10 Lattice="17.104167359999998 0.0 0.0 0.0 17.104167359999998 0.0 0.0 0.0 17.104167359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-137.79830245 molecule_idx=304 crystal_idx=263 pbc="F F F" O 6.50748588 8.22569067 -8.21533961 S 7.82761779 7.80897916 -8.80313848 H 7.85223254 9.36753939 -10.61792414 H 8.38122308 10.13309644 -9.07556142 C 8.47567276 9.25124694 -9.72325482 H 8.80637941 7.11582351 -6.73766280 H 8.99048034 8.89040884 -6.98670382 C 9.06399538 7.90126998 -7.45828748 H 9.52174175 9.07354999 -10.00812189 H 10.06806093 7.72728496 -7.86889545 15 Lattice="22.683734639999997 0.0 0.0 0.0 22.683734639999997 0.0 0.0 0.0 22.683734639999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-232.63805157 molecule_idx=305 crystal_idx=264 pbc="F F F" H 9.03138514 10.56843600 -10.31193780 H 9.46377967 11.19865640 -12.84327913 H 9.68110163 12.37980370 -11.53600745 N 9.86060324 10.39047732 -10.88007189 C 10.04146112 11.41870812 -11.92663870 H 9.75772846 9.46187746 -11.29375213 H 11.60295539 10.12489034 -10.15027128 C 11.52209948 11.56229241 -12.31668775 H 11.57659128 12.08710084 -13.28173940 H 11.96707340 10.56456767 -12.45500624 H 12.57700222 13.27647946 -11.62483809 N 12.34641190 12.31744236 -11.36546765 C 13.21887445 11.82399248 -10.42672272 S 12.95594858 10.18596737 -9.82787551 S 14.48915872 12.73148272 -9.85187894 15 Lattice="22.6870686 0.0 0.0 0.0 22.6870686 0.0 0.0 0.0 22.6870686" Properties=species:S:1:pos:R:3 dft_energy_ryd=-232.63808801 molecule_idx=306 crystal_idx=264 pbc="F F F" H 9.03333366 12.10447450 -10.31102841 H 9.46009402 11.48647460 -12.83919556 H 9.68485374 10.29859067 -11.53631589 N 9.86129036 12.28909094 -10.87849612 C 10.04189942 11.26145091 -11.92673144 H 9.74722901 13.21474147 -11.29602134 H 11.61741462 12.56677327 -10.16213119 C 11.52300164 11.11975922 -12.31557999 H 11.58634180 10.59375745 -13.27971044 H 11.96933329 12.11764678 -12.44805667 H 12.57228078 9.40579167 -11.62896790 N 12.33800689 10.36081566 -11.36027007 C 13.21726011 10.85114709 -10.42594335 S 12.96934981 12.49686962 -9.84152572 S 14.48121978 9.93552515 -9.85293476 28 Lattice="32.18774328 0.0 0.0 0.0 32.18774328 0.0 0.0 0.0 32.18774328" Properties=species:S:1:pos:R:3 dft_energy_ryd=-222.79026267 molecule_idx=307 crystal_idx=265 pbc="F F F" H 13.41649250 15.48710198 -14.66459316 H 13.56377235 17.04727474 -12.92378660 H 14.49923596 15.28989222 -16.81019864 C 14.35742667 15.37073920 -14.08998745 C 14.52217563 16.54056032 -13.08679542 H 14.89857035 16.19539148 -12.11698320 H 14.37488284 14.38212851 -13.61222693 H 15.32678556 13.80794190 -16.14881646 C 15.39963497 14.89722499 -16.27496019 H 15.26613818 18.52729664 -13.76203267 N 15.53415203 15.51590346 -14.95610393 H 15.63007474 14.82619253 -18.88130591 N 15.56171074 16.98090126 -15.16175005 C 15.55614153 17.46822704 -13.77527490 C 16.62610135 14.71401636 -18.40696723 N 16.62053260 15.20134290 -17.02049320 H 16.55216787 17.35605088 -13.30093585 N 16.64809158 16.66634061 -17.22613934 H 16.91610317 13.65494558 -18.42020980 C 16.78260805 17.28502212 -15.90728390 H 16.85545833 18.37430290 -16.03342774 H 17.80735965 17.80011304 -18.57001763 H 17.28367279 15.98685014 -20.06525918 C 17.66006864 15.64168105 -19.09544696 C 17.82481794 16.81150394 -18.09225628 H 17.68300865 16.89235456 -15.37204650 H 18.61847131 15.13496747 -19.25845839 H 18.76575366 16.69514176 -17.51765206 34 Lattice="32.2354242 0.0 0.0 0.0 32.2354242 0.0 0.0 0.0 32.2354242" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.25474585 molecule_idx=308 crystal_idx=266 pbc="F F F" H 12.86276414 16.60549529 -15.81972719 H 13.08663008 14.84805168 -15.62699310 H 13.11843158 15.92075390 -14.19414998 C 13.40251080 15.83198017 -15.25141095 H 14.33413498 14.78511426 -18.04160764 H 14.47326649 18.17647563 -17.30409741 H 14.46790359 17.17245972 -18.77872556 C 14.87980019 15.99498840 -15.40975789 H 15.04470651 13.62510920 -16.89592937 C 15.10546990 17.75933141 -18.10135249 H 15.24574665 15.51093522 -12.51976759 C 15.25842204 14.51004592 -17.51182087 O 15.52731627 17.12495755 -14.73484437 H 15.55201492 18.58340644 -18.67119620 C 15.75338080 15.66968757 -16.66083450 H 16.01932931 14.24194224 -18.25800381 C 16.02745903 15.76674083 -14.49567468 C 16.16995254 15.31605202 -13.07965611 C 16.16239794 16.88695136 -17.48479570 H 16.39777006 14.24181851 -13.04033430 H 16.78469809 13.26411656 -15.28660548 H 16.99400086 15.85912460 -12.59284855 C 16.97044596 15.39162352 -15.69150060 O 17.34312970 16.56878492 -18.28750706 H 17.53353145 19.31309326 -18.00667420 C 17.49839526 17.38386902 -17.05791409 C 17.54870868 13.98899460 -15.60357081 H 17.94432769 13.67055341 -16.57761856 H 17.88692396 19.31391273 -16.24938370 C 18.00033438 16.48658021 -15.94340299 C 18.03691005 18.77374971 -17.19534850 H 18.36885178 13.97714620 -14.87166881 H 19.11611474 18.73879580 -17.40083005 O 19.03954500 16.65268364 -15.30977249 28 Lattice="42.98125356 0.0 0.0 0.0 42.98125356 0.0 0.0 0.0 42.98125356" Properties=species:S:1:pos:R:3 dft_energy_ryd=-458.93784996 molecule_idx=309 crystal_idx=267 pbc="F F F" H 18.00505699 21.62561784 -17.42119985 H 18.83400401 20.08281660 -17.16930394 C 18.96613842 21.17267769 -17.14103234 N 19.01068978 24.67990716 -23.66418941 H 19.25731499 21.49682878 -16.13793154 H 19.41342748 22.85161640 -21.33126132 O 19.66753044 21.12657568 -19.40603895 N 19.94355470 24.01899808 -23.54111302 C 20.02656186 21.57812440 -18.12669333 C 20.32310046 22.25726044 -21.41476298 C 20.60477357 21.32337126 -20.42779854 N 21.00137064 23.37317855 -23.53399583 O 21.04281756 22.20610695 -17.90409787 C 21.20293277 22.43603153 -22.49394991 C 21.77282379 20.53976064 -20.48175195 O 21.93283449 20.76950900 -25.07167224 N 21.97439877 19.60257081 -19.44173422 C 22.37093492 21.65235104 -22.54789299 C 22.65266841 20.71849527 -21.56092952 C 22.94910692 21.39757755 -24.84905125 N 23.03216565 18.95672232 -19.43450922 O 23.30813689 21.84908050 -23.56968707 H 23.56231684 20.12409447 -21.64444627 H 23.71842958 21.47890228 -26.83780742 N 23.96501085 18.29573793 -19.31150111 C 24.00952934 21.80303430 -25.83468128 H 24.14169080 22.89288631 -25.80640247 H 24.97062210 21.35010928 -25.55450740 28 Lattice="32.32284804 0.0 0.0 0.0 32.32284804 0.0 0.0 0.0 32.32284804" Properties=species:S:1:pos:R:3 dft_energy_ryd=-337.81325096 molecule_idx=310 crystal_idx=268 pbc="F F F" H 12.55334474 16.28734496 -14.90291136 O 12.58328313 15.30817553 -14.66219122 O 12.64662679 17.79787042 -15.44812138 H 13.27421308 19.69836257 -16.51833816 C 13.78133430 14.75993480 -14.95303402 C 13.78574404 17.97943890 -15.91428205 O 13.98032675 13.55752242 -14.77655059 O 14.09227146 19.15687813 -16.54047861 C 14.88314592 15.62981799 -15.49317707 C 14.91163634 17.04516899 -15.87585696 C 16.13675080 15.06150042 -15.81285246 H 16.15632012 12.89150564 -15.71899808 C 16.18565447 17.35613214 -16.39912992 H 16.50534178 19.05359267 -17.81331282 C 16.68248348 13.78990790 -16.03463038 C 16.83600602 18.10122715 -17.40496463 C 17.05163928 16.18936111 -16.11327227 H 17.26530881 16.62498080 -13.97137452 C 17.85404533 13.69937813 -16.82066111 C 17.91342953 17.33209937 -17.92566523 C 17.92106014 16.45839885 -14.83580270 C 17.96695778 16.07046535 -17.28190825 H 18.23570898 12.69920687 -17.03220999 C 18.45505463 14.78890791 -17.51464031 H 18.53847216 17.64809232 -18.76151649 H 18.55308509 17.34066409 -15.00294743 H 18.54999126 15.57777899 -14.65138688 H 19.18182019 14.57734202 -18.30084141 6 Lattice="16.3665684 0.0 0.0 0.0 16.3665684 0.0 0.0 0.0 16.3665684" Properties=species:S:1:pos:R:3 dft_energy_ryd=-84.82018656 molecule_idx=311 crystal_idx=269 pbc="F F F" H 6.95317245 7.00528577 -8.18001372 H 7.50988256 9.51202205 -8.19634157 C 8.07000595 7.52417140 -8.17632373 N 8.29920800 8.87178949 -8.18416409 O 9.01627295 6.93466444 -8.16862454 H 9.24289792 9.24350672 -8.18597218 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=312 crystal_idx=270 pbc="F F F" H 4.25950637 4.72393789 -5.08624434 O 5.09463713 4.91433316 -4.62380986 H 5.64585649 5.36172895 -5.28994582 18 Lattice="28.98433692 0.0 0.0 0.0 28.98433692 0.0 0.0 0.0 28.98433692" Properties=species:S:1:pos:R:3 dft_energy_ryd=-220.91691536 molecule_idx=313 crystal_idx=270 pbc="F F F" H 11.75220931 12.66068345 -16.27899985 H 12.28842749 12.66594217 -14.52460051 N 12.43610652 12.85244773 -15.55681882 O 12.89575770 13.04395078 -13.00373984 H 13.41710486 13.77599722 -17.82111089 C 13.40657912 13.75397008 -15.77050772 N 13.69549578 14.27900517 -16.98716731 C 13.83661462 13.84114203 -13.30612335 N 14.12109506 14.17222218 -14.71116413 H 14.54582167 14.84397553 -17.00933206 C 14.81188733 14.58972216 -12.62890718 H 14.93763623 14.61840184 -11.55351112 N 15.19247488 15.04526952 -14.86955856 C 15.58341382 15.27000270 -13.60247243 H 16.43027221 17.07877964 -12.81010112 C 16.74854220 16.17452759 -13.35057449 H 17.20953860 16.47476128 -14.29993447 H 17.50467593 15.67285226 -12.72902966 16 Lattice="26.98766532 0.0 0.0 0.0 26.98766532 0.0 0.0 0.0 26.98766532" Properties=species:S:1:pos:R:3 dft_energy_ryd=-330.69748341 molecule_idx=314 crystal_idx=271 pbc="F F F" H 11.32782261 11.40597993 -14.36249727 H 11.37706435 10.28590224 -13.08170318 N 11.88530419 10.97628859 -13.62813685 H 13.49111706 14.20524872 -14.94770984 C 12.66110153 11.87302906 -12.92720253 N 13.01103890 13.09440005 -13.34881485 N 13.23972607 11.62289186 -11.72217641 C 13.83904028 13.53896444 -12.33539106 H 13.22711436 10.77663652 -11.16162520 N 14.02570095 12.68491925 -11.32947277 S 14.56480959 15.14094998 -12.20653688 C 14.60217491 15.66370396 -13.87451978 N 15.20148480 16.79299006 -14.26467196 N 14.05311158 15.06518504 -14.95831364 N 14.99682302 16.85777073 -15.61780180 N 14.31409938 15.83267316 -16.05095961 10 Lattice="17.104167359999998 0.0 0.0 0.0 17.104167359999998 0.0 0.0 0.0 17.104167359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-137.79830245 molecule_idx=315 crystal_idx=271 pbc="F F F" H 6.47959802 9.51621852 -8.11926932 O 7.39341864 6.95076156 -9.25223348 C 7.55708842 9.33481171 -8.02600568 H 7.77198518 8.78119122 -7.10214690 S 8.04154599 8.29347254 -9.44962253 H 8.10787053 10.28478971 -8.06062058 C 9.78933543 8.11725107 -8.93883516 H 9.80570281 7.60180500 -7.96923035 H 10.26150356 9.10714409 -8.87437699 H 10.28684130 7.50744447 -9.70254890 16 Lattice="20.73236256 0.0 0.0 0.0 20.73236256 0.0 0.0 0.0 20.73236256" Properties=species:S:1:pos:R:3 dft_energy_ryd=-167.81355031 molecule_idx=316 crystal_idx=272 pbc="F F F" H 8.60938532 11.52143255 -9.87080674 H 8.99164298 8.89315053 -11.36986941 O 9.18969973 9.35397436 -12.24345726 C 9.70344455 11.60302575 -9.79472930 H 9.98173956 11.74146354 -8.73904559 N 9.75272681 9.13482177 -9.74157738 H 9.29902960 9.35406373 -8.85368455 H 10.02736038 12.48174276 -10.36556402 C 10.09014954 10.30275539 -11.88322861 H 10.44605651 8.40350211 -9.57120206 C 10.38290414 10.33979995 -10.35029803 O 10.59943419 11.07860682 -12.67917194 C 11.90138344 10.39100581 -10.12575791 H 12.12061596 10.57918918 -9.06458894 H 12.34288062 11.19021471 -10.73427584 H 12.37012045 9.43982478 -10.42131619 19 Lattice="36.68239764 0.0 0.0 0.0 36.68239764 0.0 0.0 0.0 36.68239764" Properties=species:S:1:pos:R:3 dft_energy_ryd=-310.74498315 molecule_idx=317 crystal_idx=273 pbc="F F F" H 15.88312433 15.09239539 -15.99024622 H 16.15250935 16.21574051 -14.62315088 C 16.59643296 15.40387704 -15.21673536 O 16.57891796 17.14788779 -17.24852197 H 16.87686775 14.56407241 -14.57247851 S 17.70586144 18.92779378 -19.10897096 C 17.68228896 16.77364641 -16.83204290 O 17.83815077 15.85858648 -15.81769159 N 17.92574869 20.69702183 -21.11661030 C 18.59825912 20.04346943 -20.15583190 H 18.68952853 22.08115668 -22.44210645 C 18.96696237 17.24806635 -17.33497106 N 18.91004349 21.45945724 -21.67006816 C 19.05663017 18.18828193 -18.30626194 N 19.93737473 20.34560643 -20.07582323 H 19.87909936 16.84586411 -16.89677009 C 20.09485333 21.24058756 -21.04951639 H 20.02903835 18.55275632 -18.63984163 H 21.02092813 21.73635209 -21.32498027 18 Lattice="27.31116528 0.0 0.0 0.0 27.31116528 0.0 0.0 0.0 27.31116528" Properties=species:S:1:pos:R:3 dft_energy_ryd=-183.84428072 molecule_idx=318 crystal_idx=274 pbc="F F F" H 10.84576329 13.08102839 -13.02971297 C 11.84472919 12.84041202 -12.63148889 H 11.87172231 11.75753611 -12.39991860 O 12.04929654 13.61336274 -11.42188949 H 12.44907210 12.32921897 -15.46674195 C 12.96099367 13.24378611 -13.55519908 C 13.15275317 12.93794157 -14.89981418 H 13.28512910 15.25560914 -11.12501464 C 13.37710514 14.20159158 -11.43464252 C 13.86776247 14.03913257 -12.84795801 H 14.02736681 13.68219880 -10.70383351 C 14.29005141 13.45364783 -15.53921866 O 14.44324006 13.16110637 -16.88390318 C 15.00515226 14.53746549 -13.48208928 C 15.21736859 14.23882485 -14.83448991 H 15.24740889 13.60600684 -17.21049884 H 15.72214930 15.15769697 -12.94264582 H 16.10140812 14.62190612 -15.34941289 16 Lattice="23.49902016 0.0 0.0 0.0 23.49902016 0.0 0.0 0.0 23.49902016" Properties=species:S:1:pos:R:3 dft_energy_ryd=-100.52223413 molecule_idx=319 crystal_idx=275 pbc="F F F" H 9.63931514 11.44727798 -13.37469163 H 9.72149444 12.05878011 -9.88145889 H 10.08550622 10.31873268 -10.06905067 C 10.46085242 11.33561881 -10.25422384 C 10.64943640 11.63507171 -13.00871493 C 10.99260405 11.59120156 -11.66114723 H 11.48994758 11.98107549 -14.97352442 C 11.69510589 11.93620185 -13.90289105 C 11.94383097 11.59650706 -9.75164573 H 12.06037415 12.46760999 -9.09002620 C 12.29944440 11.82390683 -11.21619377 H 12.42112413 10.72478947 -9.28102731 C 13.00471473 12.17983114 -13.45384737 C 13.33961471 12.12785001 -12.08727939 H 13.78007015 12.40573727 -14.18699747 H 14.36052883 12.31377220 -11.75124426 66 Lattice="48.08147148 0.0 0.0 0.0 48.08147148 0.0 0.0 0.0 48.08147148" Properties=species:S:1:pos:R:3 dft_energy_ryd=-613.68809198 molecule_idx=320 crystal_idx=276 pbc="T T T" H 21.30875373 24.80398520 26.25423830 O 21.77915556 22.56124738 27.30132054 H 21.72180849 26.72019754 24.64920076 C 22.09926886 24.75146145 25.50587315 H 22.08181670 19.71556045 31.31184739 H 22.06416627 20.23089160 27.41440818 C 22.32917882 25.81599867 24.61411528 H 22.59508404 30.28543994 19.03147297 C 22.62642275 22.48700442 26.40272498 H 22.68931694 16.48627841 28.61818450 H 22.98586228 27.83712654 20.00544468 C 22.88075597 23.60117346 25.45033863 H 22.95016132 28.42835324 17.37227531 O 22.92656235 27.92354493 22.78478534 H 23.03072392 21.14559752 30.85471641 C 23.08907516 20.15292437 31.32213262 H 23.40175114 20.29734012 32.36619002 H 23.28287123 19.26036629 26.51918751 C 23.11338300 20.16721032 27.11021450 C 23.34546326 25.73831417 23.66625501 N 23.39729353 21.31705127 26.22697895 H 23.59654040 30.18312694 20.48502954 H 23.59389347 16.41185114 30.14574397 C 23.64757869 30.25995193 19.38954120 C 23.69682707 16.50688797 29.05549195 C 23.59772646 26.88390552 22.75172213 C 24.05229174 27.88278728 19.70000637 H 24.27873356 26.97265801 19.12954904 H 24.25699317 15.63217727 28.69471146 H 23.98706399 29.80530416 16.95384316 C 23.98641707 28.82705296 17.45609520 C 23.91356347 23.49231466 24.48481156 N 24.33346995 29.05901832 18.86993696 N 23.73004248 19.00117625 29.18788049 C 24.15033509 24.57400568 23.58450881 C 24.07609488 19.23336233 30.60167052 H 24.07797379 18.25509790 31.10375023 H 23.81053129 32.42781598 19.37050291 H 23.77945982 21.08752310 28.92951183 C 24.00800645 20.17826580 28.35826966 C 24.46004826 21.17804168 25.30970005 C 24.37131231 31.55349360 19.00952255 C 24.41619042 17.80086542 28.66768481 H 24.47950601 31.65209835 17.92007580 H 24.46081133 17.87504876 27.57169766 N 24.66056073 26.74428089 21.83433884 C 24.71529288 22.32617456 24.39961874 C 24.94527830 27.89308070 20.94948080 H 24.77635076 28.80069122 21.53974096 H 24.65447120 27.75901054 15.69184767 C 24.96984934 27.90403111 16.73501253 H 25.02628158 26.91170030 17.20357435 O 25.12843903 20.13647129 25.27261935 H 25.11116609 19.63495599 30.68641227 C 25.18103010 24.46339882 22.61711015 H 25.07405848 20.22692340 28.05161318 H 25.37660810 31.57155008 19.45190236 C 25.43346246 25.57511519 21.66161078 H 25.47075350 17.77862148 29.02001874 C 25.72948468 22.24661308 23.44977258 H 25.99477103 27.82737385 20.64625637 H 25.97850010 28.33826371 16.74229119 C 25.96015464 23.31158286 22.55894880 H 26.33287278 21.33993987 23.41152080 O 26.28016941 25.49949346 20.76296898 H 26.74774096 23.25741212 21.80776048 27 Lattice="30.23806464 0.0 0.0 0.0 30.23806464 0.0 0.0 0.0 30.23806464" Properties=species:S:1:pos:R:3 dft_energy_ryd=-389.86646174 molecule_idx=321 crystal_idx=277 pbc="F F F" O 11.97537815 14.76628026 -17.52450664 H 12.74810473 16.49566718 -15.33609290 H 12.88175857 15.61438920 -13.22205964 S 13.05470476 14.07662920 -16.76000441 H 13.71751735 14.29687055 -14.00398605 C 13.77545918 16.17597598 -15.10534885 C 13.79411769 15.37136612 -13.78526892 H 14.13619259 16.10674818 -17.23836045 S 14.45609051 12.98667291 -18.02890318 C 14.29659313 15.45450187 -16.36449690 H 14.35736362 17.10469021 -14.99204276 H 14.80120887 16.60582251 -12.33706736 C 14.99800273 15.65540078 -12.85866038 H 15.03368925 14.87853238 -12.07794016 H 15.25839452 13.38892951 -14.96658968 C 15.73720668 14.97047904 -16.36912630 O 15.88321323 15.49425950 -19.03643153 S 16.11920199 14.35786479 -18.10110684 C 16.15055122 13.91456082 -15.32898387 H 16.35127046 16.58444910 -14.26987761 C 16.38001561 15.77841902 -13.51791335 H 16.39992966 15.85242414 -16.31230406 H 16.76779885 13.14147512 -15.81662298 C 16.95951634 14.50841483 -14.15791582 H 17.09017256 16.12280241 -12.75057429 H 17.08431690 13.72930752 -13.38908106 H 17.97088599 14.74572204 -14.52738940 16 Lattice="23.45721336 0.0 0.0 0.0 23.45721336 0.0 0.0 0.0 23.45721336" Properties=species:S:1:pos:R:3 dft_energy_ryd=-211.74227739 molecule_idx=322 crystal_idx=278 pbc="F F F" H 9.60725162 10.92186082 -9.74097058 O 9.66767888 10.23032022 -11.47133856 H 10.01764305 9.75758318 -13.23337422 O 10.26581896 11.59251996 -9.39650715 C 10.70068642 10.98332880 -11.60007252 O 10.78360678 10.12843189 -13.76103673 C 11.08873990 11.78075160 -10.45837153 C 11.37887269 10.96835937 -12.87723357 C 12.15100109 12.66622724 -10.31529811 H 12.21569164 13.13710392 -9.33170119 C 12.50759673 11.66715272 -13.29129346 H 12.81027950 11.46373642 -14.32121888 C 13.13194759 13.01700916 -11.25219261 C 13.28840908 12.57757629 -12.56599374 H 13.87498076 13.73406772 -10.89966063 H 14.13537399 12.99954937 -13.10931514 21 Lattice="31.35568212 0.0 0.0 0.0 31.35568212 0.0 0.0 0.0 31.35568212" Properties=species:S:1:pos:R:3 dft_energy_ryd=-254.75328983 molecule_idx=323 crystal_idx=279 pbc="F F F" H 14.46607858 17.95674126 -16.32387757 H 14.66905774 13.52044268 -17.53300408 H 14.85269247 15.99319012 -17.28559210 O 14.98166153 11.23320088 -16.85865268 C 15.13617175 13.96045581 -16.65401942 H 15.17051804 19.70790389 -14.66572624 C 15.23664542 15.34312252 -16.50321308 H 15.42668126 20.27760986 -16.33598614 C 15.53232638 18.14215752 -16.11388318 N 15.54912272 11.66131008 -15.83601692 C 15.64083485 13.12036245 -15.65966215 C 15.75261344 19.54663989 -15.58275267 C 15.83682453 15.87469454 -15.34456397 O 15.98260918 17.21017345 -15.09416423 O 16.04516885 10.93504526 -14.95413680 H 16.10841316 17.95873613 -17.03638040 C 16.24317054 13.63657224 -14.50355951 C 16.33685948 15.01141964 -14.34709431 H 16.62708538 12.95080697 -13.75116668 H 16.79735199 15.44539204 -13.46101668 H 16.81434321 19.72025328 -15.36176180 78 Lattice="40.20110136 0.0 0.0 0.0 40.20110136 0.0 0.0 0.0 40.20110136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-743.0983513 molecule_idx=324 crystal_idx=280 pbc="F F F" H 13.96748691 23.12137999 18.61836371 H 14.00211802 21.58720021 19.52535821 H 14.22131765 21.57784773 17.76491987 C 14.44871252 22.13728828 18.68430117 C 15.92796865 22.29005502 18.87439496 H 15.99770819 22.79261000 23.54070398 H 16.35605596 24.48671059 18.65339389 H 16.55106699 20.91914992 21.57166819 C 16.70303721 23.47598978 18.84006683 N 16.69460878 21.21470704 19.12851111 C 16.96081339 22.50307169 23.13782410 C 17.20093659 21.55264811 22.16390810 H 17.16138010 19.17482412 17.65193383 H 17.20933613 18.60343593 15.96050866 C 17.82479086 18.87388569 16.82679658 N 17.96216528 21.72704280 19.24505003 C 18.01248922 23.09079416 19.09306235 C 18.23894108 23.00387000 23.48697918 H 18.40802539 17.99490285 17.14037991 H 18.49419727 23.77755356 24.20625116 H 18.43446716 20.51638313 14.33720424 N 18.56094081 21.51996214 21.98655609 H 18.61018834 17.94988197 25.95700558 C 18.74594123 19.98513571 16.45892864 C 18.95912841 20.67530118 15.27336383 C 19.02335586 20.88599523 19.67456553 H 19.12099266 24.90466802 18.96688500 N 19.21851655 22.41075182 22.79176888 C 19.29409349 23.84760381 19.20104303 C 19.30617609 20.77104649 21.04603365 H 19.40640813 16.63425676 25.07089577 C 19.58178667 17.58816652 25.58726274 H 19.70947809 23.77910422 20.21952651 N 19.63883672 20.52359132 17.35048144 N 19.78775652 18.66949687 23.38354325 C 19.82214767 20.23424730 18.72657949 H 19.96576349 22.78747723 13.74143709 C 19.98907179 21.61281739 15.53920416 H 20.03724742 23.44119495 18.49662953 H 20.15838897 16.75509683 21.69910329 C 20.20703788 18.58295389 24.65685628 H 20.23027228 17.40825306 26.45461151 C 20.37381168 19.96174733 21.46959634 N 20.40835421 21.52629099 16.81252468 N 20.55711435 19.67235500 22.84567630 H 20.48634597 16.41720424 19.97619837 C 20.61430546 22.60756780 14.60876331 H 20.78972546 23.56151144 15.12506036 C 20.88973389 19.42484546 19.15010600 C 20.90159538 16.34870629 20.99472458 N 20.97700033 17.78522232 17.40417734 H 21.07461981 15.29160614 21.22878942 C 21.17265096 19.31007895 20.52156155 C 21.23686573 19.52058620 24.92278026 C 21.45001748 20.21082014 23.73721551 H 21.58585511 22.24584520 14.23893587 N 21.63483414 18.67573440 18.20951622 H 21.76152527 19.67946761 25.85893681 H 21.70094651 16.41849313 15.98933432 H 21.78804774 22.20084826 23.05538777 C 21.95635457 17.19208558 16.70865623 C 22.18333739 17.10528164 21.10273422 N 22.23386741 18.46900519 20.95086872 C 22.37129068 21.32188098 23.36899860 H 22.98678273 21.59250291 24.23520353 H 23.03459248 21.02076019 22.54382146 C 22.99481633 18.64278261 18.03188161 C 23.23461508 17.69253680 17.05774537 N 23.50149045 18.98114962 21.06736817 C 23.49276840 16.71980831 21.35561992 H 23.64484269 19.27621890 18.62405650 H 23.83961756 15.70900723 21.54211486 H 24.19768730 17.40292590 16.65472057 C 24.26802608 17.90566782 21.32130589 C 25.74724626 18.05855072 21.51147453 H 25.97438639 18.61793224 22.43094536 H 26.19389612 18.60878058 20.67052722 H 26.22855146 17.07450972 21.57748159 27 Lattice="35.83229076 0.0 0.0 0.0 35.83229076 0.0 0.0 0.0 35.83229076" Properties=species:S:1:pos:R:3 dft_energy_ryd=-524.68574276 molecule_idx=325 crystal_idx=281 pbc="F F F" O 13.49999442 14.68668529 -17.35570089 H 14.70624463 17.43526169 -17.05894463 N 14.66683788 14.69192363 -17.70402681 O 15.33934712 13.37806138 -18.21220174 C 15.61356017 16.97758226 -17.44725285 C 15.65991763 15.59860815 -17.78792413 O 15.89151860 19.85258221 -17.54642483 N 16.62027854 13.64190133 -18.53192831 N 16.76154933 19.09155079 -17.10297504 C 16.77219264 17.69695495 -17.59568058 C 16.82750005 14.93406818 -18.28934487 O 17.60692606 19.36732338 -16.24067686 C 17.97782170 15.75493280 -18.45862608 C 17.97278396 17.10564972 -18.12096686 H 18.36507670 21.34898848 -17.55199929 O 18.94318065 19.88618856 -18.90786540 O 19.16457677 15.39336739 -19.00129727 C 19.25223998 21.08956592 -18.14603272 C 19.27961625 17.53906527 -18.53334840 H 19.50061453 21.90616706 -18.83924888 C 19.91667281 18.90124732 -18.52472243 N 19.97909213 16.54506447 -19.05384861 O 20.36364102 19.23972361 -17.21805645 H 20.38798073 21.05401216 -16.23764459 C 20.44966610 20.68179921 -17.26606870 H 20.76741399 18.91287664 -19.23630803 H 21.40804955 20.98314214 -17.72517867 19 Lattice="24.035364360000003 0.0 0.0 0.0 24.035364360000003 0.0 0.0 0.0 24.035364360000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.41516324 molecule_idx=326 crystal_idx=282 pbc="F F F" H 9.99373140 10.97673656 -13.26449139 O 10.03165043 12.48017601 -11.81158723 C 10.71416011 11.55479069 -12.68011665 H 10.94366844 13.77991309 -10.44797260 C 11.20481792 12.96988993 -11.13374426 H 11.35174580 12.98145799 -14.32983230 H 11.44404078 11.33199910 -9.57812707 H 11.51942542 9.71714867 -11.59852258 C 11.72656780 12.43257372 -13.46106216 C 11.74588240 10.76836542 -11.78726490 C 11.85358391 11.70057136 -10.52291499 C 12.28384000 13.26057192 -12.24264562 H 12.50732214 14.31188174 -12.43441232 O 12.76706725 11.51468346 -13.85189286 C 13.10429350 11.06626823 -12.52433775 O 13.24512543 12.04713548 -10.37767879 C 13.48623440 12.36317603 -11.76392644 H 13.85236957 10.26985078 -12.56396401 H 14.50035244 12.74868886 -11.90138514 19 Lattice="25.453620360000002 0.0 0.0 0.0 25.453620360000002 0.0 0.0 0.0 25.453620360000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-283.81876608 molecule_idx=327 crystal_idx=283 pbc="F F F" H 11.02580106 13.03063003 -15.79648965 H 11.27889827 14.62621356 -10.44740056 H 11.76313261 15.67928058 -11.82421655 C 11.82507159 12.41493671 -15.39662763 H 11.83985527 11.50987140 -11.80790570 C 12.04284445 14.81026487 -11.21849053 N 12.08962198 13.74268502 -13.35727720 C 12.21656197 13.59643631 -12.07458624 N 12.34809681 12.61966918 -14.13351126 H 12.36178058 12.35781921 -10.31517593 N 12.41191497 11.38887954 -15.98279587 C 12.52118808 12.27601810 -11.39329371 H 12.98324424 15.02398301 -10.68518840 C 13.32380729 11.63415323 -14.01749929 N 13.37644033 10.89583877 -15.11445321 C 13.95569878 11.83044080 -11.63910774 N 14.21087464 11.53220202 -12.95383906 S 15.09942836 11.70982946 -10.45775329 H 15.11414372 11.10925328 -13.17279324 13 Lattice="20.40743376 0.0 0.0 0.0 20.40743376 0.0 0.0 0.0 20.40743376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-208.02812627 molecule_idx=328 crystal_idx=284 pbc="F F F" O 7.92176281 10.63907155 -10.22953391 H 8.93022036 9.91684137 -12.55999586 C 9.07801974 10.45176685 -10.59476417 N 9.54987443 10.42707337 -11.92767410 H 9.65850795 11.14227839 -7.99834840 H 9.66547790 9.35657808 -7.94791862 C 10.18261556 10.24224865 -8.34155895 N 10.19888627 10.21895636 -9.79634612 N 10.87802370 9.89754968 -11.90164406 H 11.22457955 10.24654478 -8.00253121 C 11.33429171 9.94429008 -10.56677788 H 11.50497417 10.34878494 -12.57000731 O 12.48616413 9.78141421 -10.17629780 13 Lattice="22.00879296 0.0 0.0 0.0 22.00879296 0.0 0.0 0.0 22.00879296" Properties=species:S:1:pos:R:3 dft_energy_ryd=-150.69045246 molecule_idx=329 crystal_idx=285 pbc="F F F" H 8.93037478 10.94122939 -10.30857012 O 9.32869944 8.52403914 -11.87051459 C 9.86596146 10.67484023 -10.78586735 C 10.08166973 9.45156794 -11.54957900 H 10.53620576 13.39713524 -10.15424570 C 11.00934165 11.41838377 -10.82618573 N 11.46472032 9.50766723 -11.92662093 C 11.37501080 12.68948122 -10.13020657 H 11.61826416 12.49600399 -9.07438910 H 11.69429317 9.16575367 -12.86030625 N 11.95680736 10.80175495 -11.64379689 H 12.24647909 13.16300218 -10.60306733 H 12.91832416 10.79529290 -11.29280226 22 Lattice="31.02255072 0.0 0.0 0.0 31.02255072 0.0 0.0 0.0 31.02255072" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.05632562 molecule_idx=330 crystal_idx=286 pbc="F F F" H 13.36118770 16.87145745 -16.74347508 O 13.45338084 14.58402140 -17.62651665 N 14.14651434 16.77985196 -16.10505593 H 14.32685909 11.66015169 -17.39009497 H 14.25574149 18.71836358 -15.19360247 C 14.43950644 14.49279216 -16.86037834 C 14.66358814 17.71432459 -15.25081441 H 14.55027933 12.76534488 -18.57183653 C 14.84506141 15.59462462 -15.98612409 N 15.01624052 12.31902316 -17.76950955 N 15.20399961 13.33921439 -16.80227902 C 15.72174935 17.13086261 -14.55591406 C 15.83606664 15.78481299 -15.01190249 H 16.15886470 13.41114046 -16.46094838 H 16.29556246 18.83526441 -13.37291603 H 16.37928212 13.79772661 -14.34467675 H 16.54625173 17.27451405 -12.55908721 C 16.59638932 17.79101586 -13.53097617 C 16.83451290 14.78703393 -14.50357771 H 17.24834802 15.12057216 -13.54202470 H 17.65273455 17.78811104 -13.84348938 H 17.68689802 14.65879487 -15.19381889 27 Lattice="35.40247452 0.0 0.0 0.0 35.40247452 0.0 0.0 0.0 35.40247452" Properties=species:S:1:pos:R:3 dft_energy_ryd=-366.83956496 molecule_idx=331 crystal_idx=287 pbc="F F F" H 16.07537273 16.59187365 -21.99759398 H 16.17734120 19.49166614 -18.04407329 H 16.27270538 21.29650384 -18.16164144 C 16.79569684 20.37849736 -17.87275085 N 16.85769237 21.66571669 -15.79527285 N 17.10197680 20.49919727 -16.44719815 C 17.11569540 16.24915278 -22.05505138 H 17.19357229 15.34402989 -22.66636843 N 17.21490779 21.48329735 -14.54782922 N 17.47378987 16.74498072 -19.68038543 N 17.57828568 15.91113567 -20.71351591 C 17.61463720 19.61334366 -15.54680594 N 17.68654948 20.22601967 -14.35644407 H 17.72126906 20.25878698 -18.44831053 H 17.74589445 17.04629246 -22.47115982 N 17.86792045 17.76962643 -17.06276506 C 17.99725083 18.22071336 -15.79915499 C 18.04156480 16.02077437 -18.69485636 N 18.17046878 14.73818361 -20.42087020 C 18.19267759 16.48357605 -17.30779893 C 18.45935118 17.42004924 -14.73709851 N 18.46710882 14.79627450 -19.13841376 H 18.54230094 17.85407334 -13.74159342 C 18.64779565 15.60379827 -16.31166337 C 18.78197478 16.09155482 -15.00849826 H 18.88629512 14.57398468 -16.57287274 H 19.12929012 15.43628289 -14.20939885 38 Lattice="54.72647712 0.0 0.0 0.0 54.72647712 0.0 0.0 0.0 54.72647712" Properties=species:S:1:pos:R:3 dft_energy_ryd=-309.65477911 molecule_idx=332 crystal_idx=288 pbc="F F F" H 23.43444889 24.33728219 21.26813075 H 23.70187423 24.68781346 23.73943266 C 24.28159059 24.90338670 21.65560332 C 24.42150692 25.09481862 23.02893333 O 24.79015167 25.46939571 25.78355263 H 25.12383036 25.27951774 19.69954916 C 25.23132511 25.43662246 20.77316950 C 25.50990591 25.82508159 23.53955107 C 25.62195592 25.98526706 25.02702971 H 25.81174933 27.40271891 27.40157297 C 26.31579764 26.16932977 21.26990476 C 26.45333413 26.36669369 22.64690437 C 26.76359645 26.93971986 27.09846521 C 26.78745039 26.79317646 25.57924188 H 26.76702401 25.94009607 27.55922022 H 26.78982602 27.78439162 25.09382661 H 26.98193023 28.39614592 29.45604112 H 27.05336889 26.58617672 20.58370020 H 27.29907979 26.94097468 23.02506249 H 27.40858194 27.76664845 31.68231549 H 27.65408918 28.12118644 34.12348148 H 27.72542199 26.31131168 25.25135753 H 27.91753650 26.92306858 29.61365013 H 27.94037618 28.76729242 27.14825865 C 27.91990605 27.91425354 29.12823569 C 27.94393059 27.76767834 27.60905137 C 28.25452117 28.34078284 32.06028204 C 28.39191723 28.53774270 33.43736214 H 28.89575908 27.30472660 27.30587524 C 29.08527583 28.72224101 29.68033743 C 29.19771827 28.88261413 31.16772538 C 29.47604500 29.27067901 33.93457293 H 29.58349490 29.42794853 35.00818141 O 29.91706669 29.23807114 28.92379494 C 30.28605100 29.61276743 31.67869075 C 30.42573244 29.80401959 33.05207764 H 31.00560164 30.01979094 30.96812747 H 31.27286853 30.37020814 33.43937121 11 Lattice="22.525821360000002 0.0 0.0 0.0 22.525821360000002 0.0 0.0 0.0 22.525821360000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-206.58265998 molecule_idx=333 crystal_idx=289 pbc="F F F" H 8.92387284 9.37335631 -11.98800797 N 9.90735525 9.29491819 -12.23830602 H 10.04208356 9.07705425 -13.22574251 S 10.58366660 11.05163868 -10.21578833 C 10.71686787 10.34939233 -11.83107866 N 11.69687687 10.84264248 -12.54673416 H 11.89686874 13.44406802 -9.17725520 C 11.95415789 12.06170324 -10.68382544 N 12.53910098 12.95812534 -9.79843888 N 12.40650118 11.82145900 -11.88960773 H 13.19312774 13.58612161 -10.26569458 39 Lattice="44.694644399999994 0.0 0.0 0.0 44.694644399999994 0.0 0.0 0.0 44.694644399999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-371.14735902 molecule_idx=334 crystal_idx=290 pbc="F F F" H 18.34775545 23.89969037 -24.24358336 O 18.75223684 23.02534707 -24.43119608 H 19.27699803 21.03005629 -26.20184045 H 19.72905429 20.64084547 -23.76200950 C 20.07583417 23.27366780 -24.71855928 C 20.31683665 21.36007945 -26.32977224 H 20.35098818 22.08236275 -27.15659520 O 20.54178649 24.40446851 -24.73933653 H 20.92907810 20.49008035 -26.60390324 C 20.84268892 21.99861448 -25.02894595 H 21.24108940 20.71538923 -20.81851762 C 20.76898696 21.00980055 -23.85706786 O 21.13628675 21.70983283 -22.64450151 H 21.14356966 18.78680031 -22.15607805 C 21.84307302 20.80944619 -21.73815760 H 21.37458254 19.01525587 -24.56688986 H 21.89058261 22.30928212 -25.15309476 C 21.75591867 19.84330364 -23.95659649 H 22.28888713 23.40073036 -21.24469271 C 21.94994180 19.45948067 -22.47984745 N 22.40786328 22.62380031 -19.34009555 C 23.03482566 22.80895760 -20.69642568 H 22.69869334 20.20007484 -24.40025832 C 23.19146801 21.44806971 -21.39386308 H 22.90845807 18.95802885 -22.28951956 N 23.13904868 22.14895565 -18.46560160 H 23.30105535 25.48172479 -20.44200300 H 23.76907197 20.76736629 -20.74513115 N 23.72137618 21.72414011 -17.56379992 H 23.76556638 21.59120929 -22.32404686 H 23.91964082 24.86561210 -18.91034071 C 24.16830958 24.98631235 -19.97629120 C 24.34343286 23.60313132 -20.61730467 H 24.72328373 23.71617527 -21.64614363 H 25.10226997 23.02073937 -20.06471826 C 25.41215846 25.86810291 -20.13104485 H 25.26739538 26.84639322 -19.65117793 H 25.63489506 26.04256333 -21.19522940 H 26.29398545 25.39308233 -19.67479248 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=335 crystal_idx=291 pbc="F F F" H 4.70836302 5.43209278 -5.60018571 O 4.75147896 4.69154433 -4.96989340 H 5.54015802 4.87636291 -4.42992089 24 Lattice="32.181816239999996 0.0 0.0 0.0 32.181816239999996 0.0 0.0 0.0 32.181816239999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.00202017 molecule_idx=336 crystal_idx=291 pbc="F F F" H 13.10554777 15.74897981 -18.81826797 H 13.49914684 14.72922369 -17.38934024 C 13.84868375 15.06733452 -18.37319228 H 13.97721066 14.20351229 -19.04541278 O 14.28283880 15.02884307 -15.11159704 H 15.13085194 16.98887550 -19.92867979 N 15.12880479 15.76184434 -18.21378393 C 15.25989640 15.60021199 -15.64007305 H 15.44712937 15.41862999 -13.04303271 C 15.67013481 15.94614802 -17.01239068 C 15.78944826 16.26791234 -19.41848696 H 15.99687399 15.43555104 -20.10920202 H 16.17940563 16.74073984 -12.06709186 C 16.38685878 15.90838654 -12.75778129 C 16.50617073 16.23013500 -15.16379927 H 16.72914746 16.75765290 -19.13326674 C 16.91650801 16.57615265 -16.53629430 N 17.04744162 16.41443232 -13.96261179 H 17.04543103 15.18741783 -12.24760464 O 17.89336238 17.14737620 -17.06464552 H 18.19908398 17.97277156 -13.13087717 C 18.32761226 17.10895572 -13.80307218 H 18.67714670 17.44707070 -14.78695416 H 19.07073928 16.42731717 -13.35801682 17 Lattice="27.446746320000003 0.0 0.0 0.0 27.446746320000003 0.0 0.0 0.0 27.446746320000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-391.33810467 molecule_idx=337 crystal_idx=292 pbc="F F F" O 10.31680049 13.95653694 -13.71524041 N 11.07680918 13.82841518 -14.86014008 N 11.09203460 13.99076361 -12.57376767 C 12.33060164 13.77976179 -14.43465317 C 12.34015730 13.88179222 -13.00467027 N 13.38637661 13.58988245 -16.63432176 N 13.43016803 14.02979140 -10.81816193 C 13.47950724 13.63935202 -15.31218048 C 13.50281335 13.87649969 -12.13355258 O 14.66363617 13.43582593 -17.09542333 O 14.71623497 13.96343492 -10.36060982 C 14.86667682 13.51679659 -14.95560560 C 14.88560070 13.71247702 -12.48979365 N 15.47782458 13.50688501 -13.71903476 N 15.59155929 13.39153013 -16.05724308 N 15.62886015 13.76807883 -11.39495052 H 16.49169992 13.40953727 -13.71801192 36 Lattice="32.2767018 0.0 0.0 0.0 32.2767018 0.0 0.0 0.0 32.2767018" Properties=species:S:1:pos:R:3 dft_energy_ryd=-912.31892826 molecule_idx=338 crystal_idx=292 pbc="F F F" H 13.52362985 17.25371470 -15.93093309 O 13.49462885 18.45151267 -14.05241916 O 13.59769441 18.94097385 -17.42202397 H 13.64098375 14.80337255 -15.86579196 O 13.68190644 13.28474121 -17.50773834 C 14.54438774 16.86688724 -15.99809002 C 14.62167600 15.28365061 -15.91743333 N 14.57553556 17.95671820 -13.74424746 N 14.66256065 18.50655806 -17.85534022 N 14.81375651 13.65713924 -17.80879120 N 15.13423397 17.27679803 -17.25624558 O 15.22460703 12.88213438 -14.76828200 O 15.13493745 17.97441223 -12.65038590 O 15.34733490 18.95020604 -18.77344081 N 15.33411179 17.35515824 -14.83516740 N 15.32227107 14.77534784 -17.07431311 N 15.37696930 15.11751164 -14.65734928 O 15.55133836 13.21331361 -18.68823046 N 15.83989203 13.83607914 -14.28750691 C 16.24825396 16.28525253 -14.44846545 C 16.52303514 16.90262682 -17.46955717 H 16.54897874 16.36982197 -13.40258171 O 16.78383551 13.81750849 -13.49174003 C 16.62618762 15.31592422 -17.36026012 H 16.86567342 17.29557809 -18.43166173 H 17.02397323 14.84808670 -18.26680698 N 17.38604780 17.38547003 -16.38222189 N 17.54486812 15.08636265 -16.22243979 C 17.53151456 16.30671793 -15.40327681 O 18.52190652 18.74929827 -17.78993670 N 18.52661136 18.20532987 -16.68594612 H 18.45185757 16.41152736 -14.82284746 O 18.94644824 13.92500887 -17.60322732 N 18.86882022 14.55345006 -16.55064574 O 19.34808494 18.32994835 -15.77756613 O 19.73713633 14.73154743 -15.70277768 40 Lattice="39.24261432 0.0 0.0 0.0 39.24261432 0.0 0.0 0.0 39.24261432" Properties=species:S:1:pos:R:3 dft_energy_ryd=-469.76603259 molecule_idx=339 crystal_idx=293 pbc="F F F" H 16.61584979 21.31284326 -20.33154056 O 16.65973211 21.90821573 -18.42572148 H 16.84078630 22.75305223 -16.58296712 O 16.86034907 18.82151343 -21.69208893 H 17.11203264 19.29409083 -18.96711067 H 17.31227886 23.31219683 -21.27219146 C 17.37888922 21.35483354 -19.53202317 C 17.47629822 22.18141569 -17.26882355 H 17.35537724 17.23896406 -20.47704200 H 17.55408083 24.04232495 -19.64998921 C 17.93979821 19.96318813 -19.23286857 H 17.80089889 21.25317854 -16.77000994 N 17.96788082 19.40277062 -21.68937950 O 18.07085356 17.04289395 -19.83359196 C 18.03146412 23.44922120 -20.44598809 H 18.36325053 22.77507071 -17.54076467 O 18.46875315 22.17133506 -19.94483828 H 18.62613627 20.02953301 -18.37728986 C 18.75413101 19.37624253 -20.38184136 O 18.47639167 19.94654469 -22.67343409 H 18.92683711 23.96121089 -20.81690942 C 19.16826601 17.90214757 -20.15752389 H 19.64515223 19.97793645 -20.57848112 H 19.59414640 17.89156267 -18.03439201 H 19.68145542 17.55372570 -21.07450183 C 20.15280640 17.79014793 -18.97614071 H 20.42231586 15.65368800 -19.48003853 C 20.97135927 16.50148129 -19.05371965 O 21.16322365 18.81117533 -19.02504500 H 21.38155886 16.23176033 -18.06481072 H 21.76957976 18.89878130 -21.63854014 O 22.01677274 16.87181395 -19.97285443 C 22.35267262 18.24166345 -19.66579018 C 22.64050169 18.96340014 -20.97397780 H 22.87018713 20.01854971 -20.77588574 H 23.25701516 17.72474585 -17.77248705 H 23.50087310 18.49848596 -21.47301789 C 23.49831467 18.32183360 -18.66149386 H 23.64896763 19.36432160 -18.35133167 H 24.42370665 17.94308414 -19.11449862 34 Lattice="38.10816828 0.0 0.0 0.0 38.10816828 0.0 0.0 0.0 38.10816828" Properties=species:S:1:pos:R:3 dft_energy_ryd=-580.31216546 molecule_idx=340 crystal_idx=294 pbc="F F F" H 15.94815593 21.79177378 -20.99643657 H 16.29759607 21.26399911 -19.31996410 C 16.73782560 21.63646944 -20.25084873 H 17.23021031 22.59929519 -20.04094005 O 17.13899760 17.77992145 -16.53672148 O 17.25408269 21.08472426 -15.91792009 H 17.31660405 19.69388118 -22.64499133 H 17.48525278 21.47574449 -22.68890040 O 17.54795499 18.64770766 -14.54696895 N 17.68751214 20.65554446 -20.78216795 N 17.73218322 18.51908618 -15.75425452 C 17.86388449 20.55535785 -22.23028929 N 18.26609388 20.08122804 -18.60572134 C 18.39850157 19.85261806 -19.95347769 N 18.46197984 20.89632802 -16.02990200 C 18.86248328 19.40929303 -16.36417563 H 18.92615131 20.43318865 -22.47490631 C 18.98972979 19.24083841 -17.87543639 N 19.17984435 18.89754093 -20.50503170 O 19.36110055 21.72420804 -15.97556581 N 19.79701521 18.25868986 -18.26241231 C 19.86177623 18.12527123 -19.62762391 O 20.19459968 17.92145077 -15.06468728 N 20.20842337 18.98015498 -15.68713137 H 20.28583264 15.93241804 -21.79839839 H 20.31224413 17.69666956 -22.10790918 N 20.67385170 17.14961290 -20.11592063 C 20.78187126 16.88479056 -21.54659219 H 20.87095242 15.20716067 -19.31149153 O 21.16470108 19.71623180 -15.89921423 H 21.31788215 16.54660367 -18.20875323 C 21.35461664 16.19610868 -19.24323462 H 21.84459203 16.80556185 -21.82040982 H 22.40107879 16.09610887 -19.56718276 15 Lattice="22.462846560000003 0.0 0.0 0.0 22.462846560000003 0.0 0.0 0.0 22.462846560000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-203.84225302 molecule_idx=341 crystal_idx=295 pbc="F F F" O 9.52390846 10.36098665 -12.71849694 H 10.11990834 12.71845536 -13.27052165 H 9.87620274 8.93350097 -10.29197720 C 10.36580584 11.02025621 -12.09566452 N 10.63770716 12.35944166 -12.46866257 C 11.14960386 10.53151525 -10.95701745 C 10.93903765 9.11616332 -10.50693695 H 11.22226744 8.40921024 -11.30161053 C 11.53771218 13.24635810 -11.88497970 H 11.52879638 8.90003293 -9.60639934 C 12.03447607 11.38026953 -10.37197237 O 11.72239233 14.40316314 -12.27056357 N 12.22263707 12.68026246 -10.80589592 H 12.65359596 11.07826488 -9.52760316 H 12.89439728 13.29056812 -10.35014686 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=342 crystal_idx=295 pbc="F F F" H 4.55978566 5.60961069 -5.25813397 H 5.14804478 4.42208415 -4.47457143 O 5.29216957 4.96830517 -5.26729461 20 Lattice="29.365890120000003 0.0 0.0 0.0 29.365890120000003 0.0 0.0 0.0 29.365890120000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-389.38082228 molecule_idx=343 crystal_idx=296 pbc="F F F" H 12.34408581 13.52618732 -13.26545666 H 13.44342039 12.09650419 -13.44586152 H 13.18258051 15.51738642 -14.36015567 C 13.34396477 13.18001570 -13.55666272 N 13.33764988 14.95932511 -15.21043831 O 13.98955483 13.60386702 -11.02443470 C 13.73264258 13.61787238 -14.93694917 H 13.78243487 15.58768211 -17.10893567 N 14.11926381 15.63486658 -16.15036244 O 14.38010803 12.96785506 -15.75718584 S 14.51104595 13.98027634 -12.33035571 O 14.34233540 15.45631408 -12.64575970 O 15.85051354 13.51343525 -12.70805567 C 15.47279716 15.71537426 -15.96010753 H 15.32558774 15.70309302 -13.86467298 H 15.99221912 15.33595825 -17.90345179 N 15.96471075 15.76916102 -14.73546782 N 16.25402986 15.84771330 -17.06677260 H 16.94258404 15.53019877 -14.59415910 H 17.24587956 16.01432245 -16.93216299 15 Lattice="29.114414280000002 0.0 0.0 0.0 29.114414280000002 0.0 0.0 0.0 29.114414280000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-305.95330769 molecule_idx=344 crystal_idx=297 pbc="F F F" H 10.67244716 14.64646892 -12.49648496 O 11.51720311 14.25662684 -12.80814999 O 11.68984662 16.39764941 -13.60339874 C 12.16046589 15.26863477 -13.48574974 C 13.45021766 14.82719292 -14.03534055 H 13.59268178 12.74569333 -13.41056581 C 14.05431209 13.57831273 -13.93626012 S 14.40067018 15.94832819 -14.93857709 C 15.29960956 13.53682974 -14.59314629 C 15.61734184 14.75182174 -15.19082411 H 15.95481999 12.67031803 -14.64672182 C 16.80795839 15.10239941 -15.97711978 O 17.02688213 16.20386449 -16.47528794 O 17.67230676 14.03727021 -16.10107761 H 18.42224511 14.36759749 -16.64030367 13 Lattice="18.2814786 0.0 0.0 0.0 18.2814786 0.0 0.0 0.0 18.2814786" Properties=species:S:1:pos:R:3 dft_energy_ryd=-121.35595433 molecule_idx=345 crystal_idx=298 pbc="F F F" H 7.63491780 10.42842994 -8.64455726 H 7.77708568 8.11588827 -7.85813057 H 8.09843211 8.84074478 -10.49062739 C 8.62364963 9.94824042 -8.69921504 C 8.69215865 8.72153534 -7.78185991 H 8.85600921 8.99164367 -6.72996553 C 8.93749797 9.44882988 -10.11762766 H 9.09299083 10.28186579 -10.81937185 H 9.38386542 10.68220263 -8.38925151 C 10.20246698 8.58140691 -10.01732068 H 10.25270322 7.82275587 -10.80878441 S 10.12940177 7.73343496 -8.37804265 H 11.11239311 9.19659398 -10.05881800 34 Lattice="37.798692120000005 0.0 0.0 0.0 37.798692120000005 0.0 0.0 0.0 37.798692120000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-352.45360944 molecule_idx=346 crystal_idx=299 pbc="F F F" H 16.05279007 18.89698903 -19.79659836 H 16.23172438 17.60567480 -17.05272536 O 16.71431623 18.18171316 -19.75540411 H 16.89687682 19.19218660 -16.58001776 C 17.14496795 18.13730009 -16.75031439 H 17.47015012 16.10437810 -18.62340693 H 17.50350835 17.69399583 -15.81021933 N 17.79041148 18.81683449 -19.02499881 C 18.20019249 17.99209936 -17.84609937 C 18.39608509 16.50122834 -18.18742484 H 18.61824439 15.93803238 -17.27087382 H 18.65578389 20.70790967 -17.51677790 H 18.87447001 23.18527723 -22.35332393 S 18.87189076 21.61344040 -20.47058667 H 18.95232343 20.00049823 -15.90755005 C 18.89786372 22.12547485 -22.11496463 C 18.93794901 19.94188666 -20.92195677 C 18.98450164 18.84490567 -19.90596218 C 18.95441373 21.05570777 -22.98060809 H 18.98672965 21.16262856 -24.06342878 C 18.97350636 19.80734071 -22.29332067 H 19.01217269 18.83434116 -22.78142311 H 19.08722988 17.88748281 -20.44912222 H 19.22238172 16.34160016 -18.89241450 C 19.35281512 20.10077664 -16.92593050 C 19.55722649 18.71080946 -17.55852655 H 20.03970429 17.75832843 -15.69898229 N 20.12458016 18.98297848 -18.94723531 H 20.31842029 20.62047009 -16.87784301 C 20.50991284 17.90277900 -16.68245947 H 20.74758291 16.92551854 -17.11261154 O 21.10123492 17.97436060 -19.33919325 H 21.44843399 18.45554446 -16.53422551 H 21.89201745 18.52192071 -19.49588256 18 Lattice="26.90727984 0.0 0.0 0.0 26.90727984 0.0 0.0 0.0 26.90727984" Properties=species:S:1:pos:R:3 dft_energy_ryd=-278.13905792 molecule_idx=347 crystal_idx=300 pbc="F F F" H 11.96914140 15.19362038 -16.19498286 H 12.21660099 13.20980296 -14.33890610 H 12.25666099 14.26977203 -12.93459961 N 12.33829832 10.27079487 -11.54536722 N 12.40987310 11.20213117 -12.54847704 N 12.81459906 15.48246000 -15.70878830 C 12.87380478 13.86443431 -13.75136344 N 13.34067034 10.38671526 -10.72110263 C 13.39224227 14.98910196 -14.58451566 C 13.51153694 11.91470393 -12.31920256 N 13.56322914 16.51699936 -16.18275599 C 14.02991980 13.03943075 -13.15238743 N 14.08912032 11.42130340 -11.19509854 N 14.49392918 15.70167311 -14.35530202 N 14.56558751 16.63293073 -15.35846571 H 14.64703946 12.63408094 -13.96917099 H 14.68715173 13.69403672 -12.56484594 H 14.93476206 11.71017556 -10.70883528 28 Lattice="33.15231612 0.0 0.0 0.0 33.15231612 0.0 0.0 0.0 33.15231612" Properties=species:S:1:pos:R:3 dft_energy_ryd=-460.9221616 molecule_idx=348 crystal_idx=301 pbc="F F F" H 12.53889941 17.93328926 -14.26007599 O 12.69547076 16.16407382 -16.59129854 O 13.47402765 15.23787854 -14.36602729 C 13.53224250 17.84710233 -14.71866133 S 13.60857557 16.21211255 -15.45498436 H 13.66971547 18.59166605 -15.51082433 H 14.32291229 17.91199272 -13.95964374 H 14.60546255 16.14311200 -18.08766609 C 15.29236516 16.14687752 -16.05792148 H 15.34354628 15.62789708 -13.45052139 C 15.48372065 16.14085727 -17.44056681 H 16.13125069 15.86405225 -19.91915233 N 16.18833887 16.11409154 -13.75912576 C 16.37591925 16.10843449 -15.14370400 C 16.77149727 16.10939921 -18.00078438 N 16.95956721 16.11516886 -19.38551566 H 17.01575903 15.86027142 -13.22535920 C 17.66373129 16.14244377 -15.70408468 H 17.80218822 15.62487770 -19.69361184 C 17.85501644 16.14966124 -17.08665308 H 18.54195633 16.14616328 -15.05697245 H 18.82659874 17.90399699 -19.19712135 H 19.48196412 18.59362472 -17.65107881 S 19.53886622 16.21302844 -17.69008340 C 19.61719399 17.84286774 -18.43773126 O 19.67332190 15.23174225 -18.77263860 O 20.45153026 16.17242716 -16.55301238 H 20.61059113 17.92311924 -18.89740876 15 Lattice="23.997103199999998 0.0 0.0 0.0 23.997103199999998 0.0 0.0 0.0 23.997103199999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-194.625313 molecule_idx=349 crystal_idx=302 pbc="F F F" H 11.99509472 9.96357749 -13.78537386 H 11.92091743 12.54852493 -9.18239180 H 12.03932067 14.27812652 -10.72726548 C 11.98581496 10.70585567 -12.98440823 C 11.94052270 12.24571451 -10.23075059 C 12.00958202 13.26440511 -11.14317447 H 12.08246187 12.20708931 -14.46086020 C 11.92444171 10.15715090 -11.65381837 C 12.03802046 12.01078664 -13.38544424 H 11.89508663 9.06734697 -11.60000593 C 11.90284488 10.82630029 -10.46189644 C 12.05219215 13.20379810 -12.57541375 H 11.85452608 10.21231703 -9.56005081 S 12.13610530 14.71339908 -13.35464492 O 12.18562708 14.55816606 -14.85705947 21 Lattice="31.87599156 0.0 0.0 0.0 31.87599156 0.0 0.0 0.0 31.87599156" Properties=species:S:1:pos:R:3 dft_energy_ryd=-232.29785085 molecule_idx=350 crystal_idx=303 pbc="F F F" S 13.37823162 18.54390105 -13.16820873 H 14.49120855 16.37182016 -14.35942380 C 14.60638205 18.41128741 -14.29642808 H 14.39416626 14.70528387 -15.75852074 N 15.00826053 17.16780251 -14.74057778 H 15.03056892 20.38960651 -14.53439076 H 15.32654335 13.70974080 -17.77734683 N 15.26862935 19.45872270 -14.84988048 C 15.48589258 14.55855915 -15.78460013 H 15.87322033 12.52369780 -16.57289874 N 16.00994968 17.02677370 -15.66217923 C 15.95001329 13.57429694 -16.87992532 H 15.78702139 14.20066610 -14.78319117 H 16.02581315 19.29080297 -15.50867940 C 16.22980875 15.83846715 -16.12063397 H 16.99791764 15.95385735 -18.12777418 C 17.39513077 14.02250422 -17.18156521 C 17.31249156 15.56355801 -17.14453857 H 17.76908684 13.64034185 -18.13909982 H 18.06872878 13.66161069 -16.38873446 H 18.26014861 16.05591314 -16.89061662 32 Lattice="39.47683824 0.0 0.0 0.0 39.47683824 0.0 0.0 0.0 39.47683824" Properties=species:S:1:pos:R:3 dft_energy_ryd=-342.59505997 molecule_idx=351 crystal_idx=304 pbc="F F F" H 14.70687508 21.17601737 -23.32286193 H 14.95736581 18.72920727 -23.60533001 C 15.51040865 20.65457822 -22.80323795 C 15.65198502 19.27109165 -22.96430058 H 16.28629815 22.46801896 -21.85077835 C 16.38367066 21.39133306 -21.97838059 C 16.67810610 18.55955856 -22.31113382 H 16.80315293 17.48513031 -22.43322103 C 17.38304367 20.67626378 -21.33728870 C 17.52571595 19.29967555 -21.50539831 O 18.36096201 21.14100180 -20.47913512 O 18.60717455 18.85079151 -20.76182197 O 19.12332052 19.79899814 -18.71553566 C 19.16896589 19.98789060 -20.09587078 H 20.22569772 21.03404803 -17.46193165 C 20.39104465 20.17262236 -18.12351067 H 20.41337889 18.43207912 -16.75634067 O 20.49165226 20.17036625 -20.49756804 H 20.93536285 17.82876832 -19.31033613 C 21.08269270 18.98962156 -17.42167263 C 21.31957933 20.46294184 -19.34514244 H 21.67167740 21.50181627 -19.41561620 C 21.69076958 18.22002710 -18.61702461 H 22.11909707 20.45574173 -16.12938978 C 22.34674590 19.57244958 -16.74296257 H 22.36003290 17.40764523 -18.30322763 C 22.45486369 19.43950056 -19.18110302 H 22.80493477 18.81957481 -16.08848539 H 23.03406601 19.28616391 -20.09886199 C 23.28084782 19.90729934 -17.95577806 H 23.52579542 20.97786861 -18.01276589 H 24.22602456 19.35321702 -17.89529653 20 Lattice="28.799540280000002 0.0 0.0 0.0 28.799540280000002 0.0 0.0 0.0 28.799540280000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-468.71765583 molecule_idx=352 crystal_idx=305 pbc="F F F" O 11.92669896 14.36049613 -14.10154798 O 12.03544761 16.32412473 -13.09868176 N 12.51992758 15.29822080 -13.56607870 H 13.39101601 13.31536158 -15.77910488 O 13.43855475 13.79403689 -11.60737029 C 14.06596266 15.12532717 -13.48915701 H 14.49927751 12.61706606 -14.60761089 C 14.40884794 13.39648309 -15.37919249 N 14.35137748 14.06918615 -12.37929749 N 14.63333786 16.48381977 -12.93082857 H 14.42912401 15.57809261 -15.51981419 O 14.78263954 17.36569855 -13.77343787 C 14.71347675 14.78844682 -14.81196598 O 14.85865963 16.54089928 -11.72644117 O 15.04495607 11.89889174 -17.11267848 C 15.40446540 13.05520122 -16.47362150 O 15.50226725 13.63109694 -12.38057861 H 15.73703194 11.72461406 -17.78716310 H 15.79842529 14.88031216 -14.66232561 O 16.40479057 13.69890907 -16.75938835 27 Lattice="39.952694879999996 0.0 0.0 0.0 39.952694879999996 0.0 0.0 0.0 39.952694879999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-386.99500881 molecule_idx=353 crystal_idx=306 pbc="F F F" H 18.79276453 19.28654054 14.61696693 C 19.00004507 19.07569885 15.66232065 H 19.02992664 16.82746588 15.87501725 C 19.12211161 17.81614335 16.31024813 N 19.18156660 20.09436540 16.50846223 C 19.39393904 18.11861975 17.62781058 N 19.42343587 19.49331565 17.71137577 H 19.45409806 22.19266732 17.86337432 H 19.56593820 17.50792167 18.50427605 C 19.67814967 21.66900383 18.78699802 C 19.69735898 20.26863210 18.85860741 O 19.70400633 24.40096290 18.90411014 N 19.97199225 19.57454986 19.97199718 C 19.97199726 22.33311384 19.97199572 N 19.97200386 23.83357777 19.97199820 O 20.24000963 24.40095995 21.03987896 C 20.24662792 20.26863149 21.08538591 C 20.26583944 21.66900294 21.15699705 H 20.37805939 17.50792157 21.43971584 H 20.48989259 22.19266591 22.08061967 N 20.52055325 19.49331503 22.23261742 C 20.55005440 18.11861915 22.31618182 N 20.76241988 20.09436460 23.43553163 C 20.82188216 17.81614263 23.63374461 H 20.91406719 16.82746573 24.06897564 C 20.94394481 19.07569807 24.28167273 H 21.15122227 19.28654101 25.32702703 25 Lattice="27.319209120000004 0.0 0.0 0.0 27.319209120000004 0.0 0.0 0.0 27.319209120000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-287.58829386 molecule_idx=354 crystal_idx=307 pbc="F F F" O 10.62910275 11.34835354 -13.86930132 H 11.86606292 13.19201802 -12.57880701 S 11.84275959 10.56187163 -13.59041876 H 12.26175864 12.90605119 -15.11506691 H 12.34319485 15.36587992 -13.00456869 H 12.47083874 15.14451603 -14.76840774 O 12.58953392 11.24468318 -12.27305498 C 12.83099233 12.69039821 -12.41073547 O 12.97296366 10.96407127 -14.73907382 C 13.03339522 15.40010911 -13.85929858 H 13.23181876 12.98706136 -11.43540089 C 13.21267498 12.41223668 -14.86195458 H 13.38699802 16.43643851 -13.96403981 C 13.81233159 12.96450162 -13.55932502 H 13.90539961 12.49315752 -15.70647639 C 14.23859287 14.46213022 -13.65578056 H 14.31430199 14.85277950 -11.48690704 H 14.70968444 14.52836654 -15.80510394 H 14.72865253 12.38507464 -13.35572035 C 14.97710201 14.86528346 -12.36329825 C 15.21557599 14.63670127 -14.83566814 H 15.37013302 15.88721910 -12.46684214 H 15.66123191 15.64144758 -14.80348520 H 15.82514352 14.19178966 -12.16725715 H 16.03043855 13.89854278 -14.78468975 44 Lattice="57.93977952 0.0 0.0 0.0 57.93977952 0.0 0.0 0.0 57.93977952" Properties=species:S:1:pos:R:3 dft_energy_ryd=-448.39463498 molecule_idx=355 crystal_idx=308 pbc="F F F" H 24.77139550 33.53756362 27.19760559 H 25.65984472 35.82021149 27.71998076 C 25.76085133 33.65824497 27.64747891 C 26.25512635 34.93446215 27.94075004 H 26.35978207 23.42091409 27.27285425 H 26.26463014 23.30797561 29.06062250 N 26.43782656 32.52318645 27.88678180 H 26.75051909 21.11004922 28.38425984 H 26.62211572 25.70938615 28.80178040 C 26.94754615 23.23174165 28.19174097 H 26.88960513 30.11152835 27.77955063 H 27.12315487 25.64768125 27.08484705 C 27.47832508 25.52083173 28.12500314 C 27.53986230 21.84017219 28.12466963 C 27.52421773 35.03182672 28.51945846 C 27.66636594 32.62496207 28.44740014 C 27.85716547 30.13637765 28.27544752 H 27.95012405 36.00569925 28.76417469 O 28.02624590 21.61314401 26.78536202 O 27.97379257 27.80868588 28.08962091 O 27.99765151 24.20447294 28.31594264 H 28.55894545 20.79922116 26.79059772 C 28.24056007 33.86458946 28.77933908 H 28.35569817 21.76045843 28.86409970 C 28.40314122 31.35103258 28.69561393 C 28.57613840 26.53603332 28.41726977 C 28.57762912 28.95881175 28.51575446 H 28.86825910 26.50961497 29.47874551 H 29.23204779 33.88130877 29.22846592 H 29.46724022 26.35825891 27.79353784 N 29.59293873 31.44038020 29.33460612 C 29.81922925 29.03048870 29.15795625 C 30.27667713 30.30053863 29.55845326 H 30.43762894 28.15987042 29.36147206 H 31.29800085 32.53307324 30.69471571 C 31.57003438 30.43459792 30.29449141 C 31.95270291 31.67555717 30.83693940 N 32.32919271 29.32143995 30.42912215 C 33.14885972 31.76543567 31.54541653 H 33.45969679 32.71468756 31.98404975 C 33.48478848 29.43026715 31.10803316 C 33.93823669 30.62008885 31.68804295 H 34.07756011 28.51518347 31.19315891 H 34.88015898 30.64145770 32.23629974 14 Lattice="25.0644996 0.0 0.0 0.0 25.0644996 0.0 0.0 0.0 25.0644996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-343.66969063 molecule_idx=356 crystal_idx=309 pbc="F F F" S 9.92515604 16.10881669 -14.22613404 S 10.68655319 14.25705910 -11.99119286 C 10.85611387 14.89147571 -13.62112298 H 12.12966108 10.39814171 -12.08664039 C 11.95350660 13.05527367 -12.10157102 S 12.13208651 14.09856116 -14.53602694 O 12.15853400 12.20191721 -11.03577989 C 12.62150780 12.97883614 -13.28444872 C 12.84075375 11.00427012 -11.50231033 H 13.15169131 10.46163020 -10.60198375 O 13.61868384 12.07121286 -13.56981073 C 14.04436352 11.37825338 -12.36150525 H 14.57562523 10.48188568 -12.70387142 H 14.72743768 12.03434075 -11.79927618 32 Lattice="39.339352080000005 0.0 0.0 0.0 39.339352080000005 0.0 0.0 0.0 39.339352080000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-391.80186663 molecule_idx=357 crystal_idx=310 pbc="F F F" H 16.28299702 19.60680168 -24.17833524 C 17.24522472 19.20336044 -23.86101366 H 17.33620949 17.74060486 -25.45249813 H 17.44274895 20.56316879 -22.18659786 C 17.83548740 18.15382785 -24.57596545 C 17.88675922 19.73880127 -22.74271576 H 18.24523086 20.17676457 -15.14169766 H 18.55065702 20.29838291 -18.21838060 C 19.06917327 17.63744225 -24.16008073 C 19.12542151 19.22332203 -22.31945921 C 19.22209459 20.14512026 -15.62182771 N 19.28811844 20.95670510 -20.66491095 H 19.34926988 22.22612778 -16.45235503 H 19.53263627 16.81920124 -24.71172172 C 19.58039023 20.59741743 -17.99342435 C 19.71018709 18.16466045 -23.03758342 C 19.76488940 21.21857328 -16.56137206 C 19.80443288 19.78655112 -21.11123589 H 19.98698229 18.15296753 -15.14405193 S 20.07415968 21.71099058 -19.41455784 C 20.10070392 19.12436331 -15.62183068 H 20.12698542 18.43781510 -18.20237511 C 20.59208691 19.40742658 -17.99098793 H 20.67038754 17.77183748 -22.70582346 N 20.84687731 19.05709208 -20.65280926 C 21.24155790 19.50136690 -16.56260613 C 21.28807814 21.03486331 -16.33651428 H 21.57957574 21.28418638 -15.30824050 N 21.69876486 21.36352753 -19.44710963 S 21.75539796 19.70643789 -19.42328310 H 21.91067034 21.56980139 -17.06338392 H 22.17712114 18.94176819 -16.45652822 20 Lattice="32.27151564 0.0 0.0 0.0 32.27151564 0.0 0.0 0.0 32.27151564" Properties=species:S:1:pos:R:3 dft_energy_ryd=-319.84182463 molecule_idx=358 crystal_idx=311 pbc="F F F" H 12.90771429 17.76051281 -13.56235499 S 13.59873898 15.56172448 -14.33603319 C 13.87317851 17.29339297 -13.78633907 H 13.87817338 18.35749150 -15.70196690 H 14.49364482 17.27362470 -12.88024180 C 14.59200752 17.98378206 -14.95113386 C 15.01111715 15.65637548 -15.38760785 H 15.22828039 18.81774271 -14.63129604 N 15.43152225 16.95005401 -15.56626222 N 15.56015135 14.59914864 -15.92863906 C 16.51310540 17.28183596 -16.44593598 C 16.63871420 14.85093662 -16.75576403 O 16.81077231 18.47440748 -16.62417712 C 17.12880840 16.11518284 -17.02784343 S 17.30068440 13.35201545 -17.38422273 H 17.96824459 16.28933455 -17.69487770 H 18.38576912 14.54012596 -19.21152809 C 18.71332090 13.93997807 -18.35248653 H 19.22865091 13.04040035 -18.70968102 H 19.39752668 14.52205896 -17.72173396 18 Lattice="29.0088918 0.0 0.0 0.0 29.0088918 0.0 0.0 0.0 29.0088918" Properties=species:S:1:pos:R:3 dft_energy_ryd=-183.89111152 molecule_idx=359 crystal_idx=312 pbc="F F F" H 13.44522876 17.56558088 -16.31144623 H 13.58197821 16.69040898 -13.96885086 C 13.84195956 16.56809635 -16.12015182 C 13.91229166 16.08501611 -14.81255673 O 14.21522358 15.03382979 -12.16705253 H 14.03303483 12.75935309 -11.11664892 H 14.23537607 16.15117896 -18.20743522 C 14.28200415 15.77209190 -17.18577625 C 14.46730818 14.33273217 -13.14476335 C 14.40856758 14.79410619 -14.56257756 C 14.78026654 14.48647473 -16.94127214 C 14.83764483 13.99283256 -15.63559052 H 15.08571648 11.44227869 -11.77439981 C 14.94543141 12.52379427 -11.67946030 O 14.84007534 13.01581856 -13.04291589 H 15.12425969 13.86558033 -17.76897314 H 15.21317212 12.99074220 -15.43666997 H 15.80784513 12.98746847 -11.18084293 17 Lattice="28.48979952 0.0 0.0 0.0 28.48979952 0.0 0.0 0.0 28.48979952" Properties=species:S:1:pos:R:3 dft_energy_ryd=-203.73911643 molecule_idx=360 crystal_idx=313 pbc="F F F" H 11.21177757 13.88032233 -15.43087119 H 12.00867653 12.74269136 -14.20353983 C 12.11008484 13.36689086 -15.09080719 H 13.40669493 15.10739250 -15.66053154 C 13.42748003 14.12282258 -15.18980749 H 12.96618179 13.15123141 -17.15233223 C 13.13212977 12.92926022 -16.09813380 O 14.42948124 12.93140210 -13.34596800 H 13.68230640 12.01472084 -15.87969505 C 14.41260490 13.93530610 -14.07793538 H 15.21913817 15.78764624 -14.53573705 N 15.31903375 14.96877318 -13.94166692 H 14.92699835 16.31765579 -11.32125813 H 16.11445950 14.15391927 -12.22226819 C 16.26860388 15.03951138 -12.85090953 S 16.13849695 16.58622778 -11.86313944 H 17.30644123 15.04481602 -13.21598898 17 Lattice="28.48979952 0.0 0.0 0.0 28.48979952 0.0 0.0 0.0 28.48979952" Properties=species:S:1:pos:R:3 dft_energy_ryd=-203.73911643 molecule_idx=361 crystal_idx=313 pbc="F F F" H 11.17362816 15.04481602 -15.26408042 S 12.34157244 16.58622778 -16.61692996 C 12.21146551 15.03951138 -15.62915987 H 12.36560989 14.15391927 -16.25780121 H 13.55307104 16.31765579 -17.15881127 N 13.16103564 14.96877318 -14.53840248 H 13.26093122 15.78764624 -13.94433235 C 14.06746449 13.93530610 -14.40213402 H 14.79776299 12.01472084 -12.60037435 O 14.05058815 12.93140210 -15.13410140 C 15.34793962 12.92926022 -12.38193560 H 15.51388760 13.15123141 -11.32773717 C 15.05258936 14.12282258 -13.29026191 H 15.07337446 15.10739250 -12.81953786 C 16.36998455 13.36689086 -13.38926221 H 16.47139286 12.74269136 -14.27652957 H 17.26829182 13.88032233 -13.04919821 22 Lattice="36.48193668 0.0 0.0 0.0 36.48193668 0.0 0.0 0.0 36.48193668" Properties=species:S:1:pos:R:3 dft_energy_ryd=-410.72204677 molecule_idx=362 crystal_idx=314 pbc="F F F" O 15.46014695 17.14808933 -20.73365317 N 15.94497193 18.15779358 -19.96113722 N 16.23765864 15.97453652 -20.63104192 C 17.02448516 17.67170262 -19.35514035 C 17.20026679 16.29622805 -19.78458950 H 17.18150228 13.64730342 -19.71692901 H 17.49229312 22.86611445 -16.92121951 N 17.72229782 18.51569235 -18.49622891 O 18.17699852 15.47371907 -19.38784856 C 18.12720993 14.14015449 -19.98217142 H 18.27201442 22.25927878 -15.40381029 H 18.20674349 14.21948564 -21.07496630 C 18.35155520 22.33860991 -16.49660307 O 18.30179498 21.00500654 -17.09089429 N 18.75646037 17.96308005 -17.98253921 H 18.98647106 13.61264974 -19.55754076 H 19.29726599 22.83147410 -16.76183015 C 19.27841991 20.18256680 -16.69423917 C 19.45433190 18.80704564 -17.12361393 N 20.24114498 20.50424172 -15.84769260 N 20.53378134 18.32098600 -16.51764680 O 21.01862465 19.33068064 -15.74510325 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=363 crystal_idx=315 pbc="F F F" H 4.34342775 4.55598657 -4.93881069 O 4.98483404 5.24329075 -4.68632242 H 5.67173821 5.20072269 -5.37486691 26 Lattice="41.40397296 0.0 0.0 0.0 41.40397296 0.0 0.0 0.0 41.40397296" Properties=species:S:1:pos:R:3 dft_energy_ryd=-389.48207942 molecule_idx=364 crystal_idx=315 pbc="F F F" H 16.38521083 20.52433493 -22.95661644 H 17.37057699 24.98261125 -22.35755887 N 17.30481383 20.27318292 -22.61482735 N 17.67468748 22.52374329 -22.22847447 H 17.52964695 19.30868854 -22.40360472 N 18.14466224 24.73967240 -21.75106902 C 18.09142256 21.24863787 -22.07595635 C 18.51639146 23.42748659 -21.67683492 H 18.82302041 25.44422647 -21.48786575 N 19.22359118 20.82825973 -21.45665620 N 19.67754408 23.15781183 -21.04110812 C 19.96488334 21.83407835 -20.97587816 H 21.09733767 16.88761880 -21.13332318 N 21.16187770 21.58777294 -20.31561303 N 21.49263688 19.24772766 -20.53144554 H 21.59649878 22.42950557 -19.94138567 C 21.88739073 20.43300987 -20.05074351 N 21.98507657 16.99608434 -20.65884789 C 22.31709762 18.22860545 -20.18015297 H 22.50111688 16.18904976 -20.33125339 N 22.98404288 20.67908625 -19.29256768 N 23.43265005 18.31069679 -19.42435349 C 23.70672827 19.57117970 -19.01623738 N 24.81109603 19.73577706 -18.23435234 H 25.10351775 20.67260700 -17.98793904 H 25.42142128 18.94348512 -18.08027505 32 Lattice="38.111608079999996 0.0 0.0 0.0 38.111608079999996 0.0 0.0 0.0 38.111608079999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-319.00679869 molecule_idx=365 crystal_idx=316 pbc="F F F" O 16.19767797 17.86190151 -17.38732843 H 16.05142436 20.09233684 -17.78380953 H 16.65343432 20.63077785 -19.38801125 C 16.94436422 20.34092815 -18.36712429 C 17.34197173 17.95535452 -17.85646264 H 16.86872079 15.88491168 -21.48327020 H 18.22556708 16.19686976 -18.72722957 H 17.10860338 16.69478406 -23.04241011 H 18.03244231 16.16247257 -16.95789203 N 17.80427427 19.15024914 -18.40543075 H 17.48674069 21.17535793 -17.90045598 C 18.31539169 16.79229739 -17.80808587 C 17.60311901 16.08198519 -22.27355022 O 18.36658951 17.73709760 -20.75567744 H 17.94954630 15.15073871 -22.73211898 H 19.35940728 17.11598252 -17.71519005 C 18.78754500 16.83932267 -21.74053502 C 19.03833549 19.29677258 -19.10067063 C 19.32410864 18.57796843 -20.20745692 H 19.51906741 19.81105237 -16.51252103 C 20.00681710 20.27717557 -18.56221552 O 19.94901987 16.73086262 -22.09546004 H 20.29338295 18.58970179 -20.70255657 C 20.14472837 20.41794886 -17.16847358 H 20.67148473 21.00070305 -20.48789547 C 20.80635128 21.06904888 -19.40770160 C 21.08123652 21.30442413 -16.63425061 H 21.18593750 21.39344033 -15.55253221 C 21.74246733 21.95686568 -18.87078414 C 21.88571089 22.07437827 -17.48307501 H 22.35096038 22.57229653 -19.53440634 H 22.61076593 22.77118694 -17.06261201 19 Lattice="29.615090400000003 0.0 0.0 0.0 29.615090400000003 0.0 0.0 0.0 29.615090400000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-226.50837278 molecule_idx=366 crystal_idx=317 pbc="F F F" H 12.14123483 12.51492106 -15.79294899 H 12.85373971 15.06082430 -16.52864777 H 13.20151247 12.36558792 -17.20159511 C 13.19028914 12.39228839 -16.10107022 H 13.54471914 11.42143984 -15.73164250 C 13.72351118 14.85485098 -15.90175015 C 14.04067531 13.52476364 -15.57926975 H 14.28073952 16.95233285 -15.69553942 C 14.50793188 15.91551768 -15.44195301 H 15.21725240 16.92691999 -12.30682506 C 15.16601146 13.27939872 -14.77367069 H 15.42380332 12.25023982 -14.51576792 C 15.61305803 15.64444870 -14.63276073 C 15.95652705 14.33038841 -14.29821996 N 16.23298624 16.85585496 -12.44273017 O 16.04512119 18.26976050 -14.71020945 S 16.64855440 17.04441355 -14.09937167 H 16.70777538 17.58400370 -11.89848119 H 16.82375909 14.13124660 -13.66674776 19 Lattice="29.615090400000003 0.0 0.0 0.0 29.615090400000003 0.0 0.0 0.0 29.615090400000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-226.50837278 molecule_idx=367 crystal_idx=317 pbc="F F F" H 12.78878846 15.48130094 -15.94579977 H 12.90477217 12.02854384 -17.71406634 S 12.96399315 12.56813399 -15.51317586 O 13.56742636 11.34278704 -14.90233808 N 13.37956131 12.75669258 -17.16981736 C 13.65602050 15.28215913 -15.31432757 C 13.99948952 13.96809884 -14.97978680 H 14.18874423 17.36230772 -15.09677961 C 14.44653609 16.33314882 -14.83887684 H 14.39529515 12.68562755 -17.30572247 C 15.10461567 13.69702986 -14.17059452 H 15.33180803 12.66021469 -13.91700811 C 15.57187224 16.08778390 -14.03327778 C 15.88903637 14.75769656 -13.71079738 H 16.06782841 18.19110770 -13.88090503 C 16.42225841 17.22025915 -13.51147731 H 16.41103508 17.24695962 -12.41095242 H 16.75880784 14.55172324 -13.08389976 H 17.47131272 17.09762648 -13.81959854 25 Lattice="32.28559236 0.0 0.0 0.0 32.28559236 0.0 0.0 0.0 32.28559236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-394.73385253 molecule_idx=368 crystal_idx=318 pbc="F F F" H 13.26962425 16.09270196 -16.61789826 H 13.37736700 17.76058756 -17.26360896 C 13.91139745 16.81108936 -17.14495387 H 14.18546817 16.41940238 -18.13615429 O 15.05706740 19.42177847 -16.41201103 N 15.10165390 17.07884501 -16.34797357 O 15.41325894 15.19464544 -14.88496552 O 15.40913400 12.92851004 -14.50396267 C 15.58225877 18.35734826 -16.10831486 C 15.70640814 13.87842250 -15.19606401 H 15.93503606 11.93360529 -17.21024539 C 15.99937504 16.07275819 -15.89972037 N 16.36397176 13.84309063 -16.43775379 C 16.51576500 15.10116456 -16.98311858 C 16.79537177 12.59886742 -17.06627055 N 16.82724122 18.20947329 -15.43502360 O 16.96989389 15.40255066 -18.07944933 C 17.16006751 16.89116210 -15.25176388 H 17.12213416 20.25123571 -15.27413207 H 17.24553082 12.86190527 -18.03016944 H 17.53262558 12.10038878 -16.42473624 C 17.61545576 19.33113907 -14.94288924 H 17.66685054 19.29737952 -13.84681324 O 18.14043934 16.42504086 -14.68610035 H 18.63187012 19.27217418 -15.35117340 7 Lattice="17.43571116 0.0 0.0 0.0 17.43571116 0.0 0.0 0.0 17.43571116" Properties=species:S:1:pos:R:3 dft_energy_ryd=-69.06692335 molecule_idx=369 crystal_idx=319 pbc="F F F" H 7.17446393 8.86943407 -9.11453221 C 8.09101608 9.07654757 -8.55251561 H 8.12664668 10.03673990 -8.02857691 O 8.61636124 7.95027390 -7.80029385 C 9.35010836 8.42488326 -8.96022991 H 9.34430386 7.74359350 -9.81672796 H 10.30651169 8.90793968 -8.73653542 18 Lattice="30.96767268 0.0 0.0 0.0 30.96767268 0.0 0.0 0.0 30.96767268" Properties=species:S:1:pos:R:3 dft_energy_ryd=-218.51421246 molecule_idx=370 crystal_idx=320 pbc="F F F" H 12.66265499 12.85572516 -16.62520150 H 13.78337831 15.12641704 -16.60930546 C 13.75769617 12.95150280 -16.61072244 H 13.79595839 14.40708017 -14.99768174 H 14.12308458 12.84853954 -17.64337341 H 14.16751405 12.11310941 -16.02714781 C 14.19520596 14.29447871 -16.01850526 C 15.72985482 14.42517247 -15.98299441 S 15.76928862 16.44430569 -13.94522763 H 16.14462893 14.28239002 -16.99231377 H 16.14461736 13.62760930 -15.34354802 C 16.20575342 15.76480361 -15.51674417 H 16.80374319 18.83871102 -12.60941132 C 16.73393457 17.83479031 -14.39960043 N 16.84162109 18.96871047 -13.61595959 N 16.96551677 16.56431889 -16.22253333 N 17.28129986 17.73881154 -15.59565284 H 17.57935043 19.59862535 -13.92917836 17 Lattice="23.05338084 0.0 0.0 0.0 23.05338084 0.0 0.0 0.0 23.05338084" Properties=species:S:1:pos:R:3 dft_energy_ryd=-227.27347104 molecule_idx=371 crystal_idx=321 pbc="F F F" H 9.13108514 12.30298538 -12.19798515 H 10.07792427 13.22122812 -10.18584396 C 10.23247928 12.32751105 -12.14856917 H 10.26063076 11.02852594 -13.90993493 H 10.39447821 11.47315526 -10.16868297 H 10.52103270 13.24997058 -12.68572798 C 10.65276851 12.41943105 -10.66771930 C 10.73409988 11.14524073 -12.92905583 C 11.65006147 10.21601381 -12.61994873 H 11.88269132 9.39993063 -13.30692410 O 11.93826578 9.45347194 -10.09893177 C 12.12719991 12.68285788 -10.51733909 H 12.44003889 13.69569579 -10.24847264 S 12.69329269 10.08549430 -11.17971188 C 13.07820884 11.76753610 -10.73317864 O 13.93879656 9.47900751 -11.64437977 H 14.14953575 11.95453378 -10.66018403 26 Lattice="30.58416144 0.0 0.0 0.0 30.58416144 0.0 0.0 0.0 30.58416144" Properties=species:S:1:pos:R:3 dft_energy_ryd=-248.48092198 molecule_idx=372 crystal_idx=322 pbc="F F F" S 12.64654298 13.70877762 -13.84403563 H 12.78528736 15.12544336 -11.57127053 N 13.37168355 15.66205920 -12.20924736 C 13.59440471 15.03037445 -13.42823942 H 13.83895530 17.40444524 -11.34549272 H 14.16590845 16.82348637 -16.54123472 H 14.20402091 14.44482095 -15.85487102 N 14.32253833 16.57740428 -11.70053271 N 14.56139157 15.59575620 -14.18564143 H 14.83254830 15.16875341 -18.27946138 H 14.87035862 16.15701876 -10.94224614 C 14.99486929 15.12095110 -15.49582365 H 15.07114309 16.36373165 -13.74372648 C 15.13178891 16.30295369 -16.46602191 C 15.60707851 15.82424327 -17.84669961 H 15.71934769 16.68256566 -18.52615272 H 15.86314732 17.02252721 -16.05641894 H 16.04036582 13.14749156 -17.17992226 H 16.15537507 13.47467630 -14.71256634 C 16.30847206 14.32777989 -15.38919612 C 16.78056538 13.85683460 -16.77315003 C 16.92567972 15.04201528 -17.74072806 H 17.07968213 14.97727726 -14.93917844 H 17.24049587 14.69010022 -18.73470973 H 17.71684928 15.71784044 -17.37153623 H 17.73148261 13.31065488 -16.68187927 13 Lattice="20.5655058 0.0 0.0 0.0 20.5655058 0.0 0.0 0.0 20.5655058" Properties=species:S:1:pos:R:3 dft_energy_ryd=-231.73140567 molecule_idx=373 crystal_idx=323 pbc="F F F" O 9.37279063 10.26988564 -7.78949118 H 9.47278389 12.32961033 -9.19920431 H 9.59021722 8.27612519 -9.60465117 C 9.79362566 10.30160266 -8.94252989 N 9.81087968 11.49154696 -9.67177306 O 10.20054765 12.77555371 -11.54627389 C 10.23313441 11.68056592 -10.99137632 C 10.33853981 9.07935253 -9.65973807 N 10.69096817 10.52467805 -11.63123890 C 10.76726641 9.23299603 -11.10813740 H 10.98183244 10.65031037 -12.60079235 O 11.16509356 8.29398763 -11.79193919 H 11.20558023 8.71704477 -9.08611396 14 Lattice="17.11792656 0.0 0.0 0.0 17.11792656 0.0 0.0 0.0 17.11792656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.29345728 molecule_idx=374 crystal_idx=323 pbc="F F F" H 6.68516363 8.96003482 -8.95276602 H 7.46118983 10.50538941 -9.45548388 H 7.63154648 10.08192665 -6.93605095 C 7.64481650 9.50661077 -9.03629852 H 7.87484172 6.91924578 -9.36758478 C 8.30245618 9.60418234 -7.66306276 O 8.50910828 8.82054021 -9.96442631 O 8.60288762 8.29145721 -7.14756127 C 8.80953227 7.50781244 -9.44892565 H 9.23714201 10.19275606 -7.74440353 C 9.46717455 7.60537761 -8.07568870 H 9.48043247 7.03005199 -10.17593749 H 9.65080338 6.60659523 -7.65650257 H 10.42683200 8.15194640 -8.15923450 54 Lattice="43.74488916 0.0 0.0 0.0 43.74488916 0.0 0.0 0.0 43.74488916" Properties=species:S:1:pos:R:3 dft_energy_ryd=-707.13567102 molecule_idx=375 crystal_idx=324 pbc="T T T" H 17.18234747 13.88401856 17.68517029 O 17.46393077 14.68603600 18.17449591 O 18.67909058 14.85920170 16.25330059 C 18.37303938 15.31486175 17.35209750 H 17.78408583 16.49370981 19.77628843 O 18.45490726 21.00903164 20.41786811 C 18.91168229 16.57151753 17.93441252 C 18.50530410 17.05697334 19.18753555 H 18.68897863 18.63833910 20.64075022 C 19.01744761 18.25617010 19.67925755 C 19.85728965 17.29098293 17.18574200 H 20.17219369 16.89013373 16.22275346 H 19.64412754 22.84902150 22.34525804 C 19.61931278 21.18054757 20.08108317 C 19.93765007 18.98253631 18.90782390 C 20.37051539 18.49229131 17.66437781 H 19.93648391 23.28021182 19.88422111 N 20.41914099 20.24618365 19.37366912 C 20.45362263 22.42478184 20.34287614 H 21.10654635 19.04553715 17.08835693 C 20.61928462 22.69953049 21.86997713 H 21.02091498 20.99004671 23.31979502 O 20.99552779 24.56623299 24.28575696 H 20.91441699 24.82620543 21.49613912 C 21.41496856 21.57131199 22.48767631 C 21.47852511 23.99667246 21.94620511 C 21.80253264 24.37664272 23.38538986 C 21.73816709 20.72503715 19.15859916 C 21.83013595 22.14280689 19.71003466 H 22.05388673 22.81431685 18.86762565 C 22.62380202 21.36995289 21.93682475 O 22.63955138 20.09741390 18.61879981 C 22.84270207 23.77179109 21.26350166 C 22.95229043 22.28974518 20.78343507 H 23.32382094 20.60156617 22.26354253 N 23.21084184 24.47969209 23.50833663 H 22.61170128 23.64561686 25.95970134 H 23.00319562 24.43247608 20.39894020 C 23.87610678 24.87082149 24.71170000 C 23.44031693 24.34822614 25.93623903 C 23.88699272 24.11915915 22.31685560 H 23.93677237 22.09516361 20.34686286 H 25.28014377 26.16850253 23.69719597 C 24.94334296 25.78086845 24.65615579 C 24.06569224 24.74903798 27.11446222 H 23.72943598 24.35220567 28.06993808 C 25.56746315 26.17056362 25.83872736 C 25.13243903 25.66230893 27.07447297 O 25.10268572 24.08637587 22.18002641 H 26.39670847 26.87701785 25.82882149 O 25.25794593 25.61817323 29.45665905 C 25.83019048 26.11745940 28.30667294 H 25.79259710 25.97844282 30.19520270 O 26.80889153 26.85821627 28.33471455 13 Lattice="22.7034738 0.0 0.0 0.0 22.7034738 0.0 0.0 0.0 22.7034738" Properties=species:S:1:pos:R:3 dft_energy_ryd=-181.02626263 molecule_idx=376 crystal_idx=325 pbc="F F F" O 9.10446614 10.75600630 -12.17958933 C 10.13027292 10.12266442 -12.45483061 H 10.22149402 9.46545821 -13.34752553 H 10.42397800 10.82312509 -9.90634192 H 10.54307341 12.91576548 -10.96660317 N 11.26076024 10.14127621 -11.68748500 C 11.33025442 10.99014253 -10.49998900 N 11.41158400 12.41354346 -10.80095024 H 12.11498336 9.72753314 -12.05116312 H 12.22493295 10.70898888 -9.93422778 H 12.49091370 14.07380345 -11.40435269 C 12.59958404 12.99655641 -11.14871362 O 13.68519778 12.40663146 -11.15972305 31 Lattice="31.86715392 0.0 0.0 0.0 31.86715392 0.0 0.0 0.0 31.86715392" Properties=species:S:1:pos:R:3 dft_energy_ryd=-387.18135861 molecule_idx=377 crystal_idx=326 pbc="F F F" H 12.90582320 13.70376626 -17.19174874 O 13.78909206 15.39603444 -16.45019757 H 13.78846204 18.35477065 -16.20616956 C 13.87010036 14.21473979 -17.30166473 H 14.01970250 14.53147378 -18.34208647 H 14.17657923 17.24420017 -14.88905465 C 14.48064102 16.50871185 -16.90268437 C 14.52762717 17.61303960 -15.86286850 H 14.77666883 12.86149002 -15.85673681 O 14.94918059 16.61018128 -18.02740001 C 15.03290060 13.29856730 -16.83351478 H 15.12419102 12.47037379 -17.55270851 H 15.13448943 15.39698530 -14.14393167 H 15.69918768 13.72018326 -14.08728560 H 15.72383167 19.38029576 -15.58188793 C 15.91102375 18.31066689 -15.74390517 C 16.01693910 14.75431246 -14.26692767 H 16.18163400 17.32091871 -13.82109240 C 16.29870913 14.08690837 -16.71271266 H 16.43462076 18.22828113 -16.70801841 C 16.61757622 14.86453408 -15.63667029 H 16.75052937 15.02482401 -13.49609570 C 16.80826699 17.80230859 -14.58528940 H 17.27699871 18.66339450 -14.08533455 S 17.31558562 14.48456012 -18.07128889 N 17.61000551 15.80915706 -15.91552564 C 17.97779329 16.87783922 -14.97988714 C 18.14207003 15.76187455 -17.20116476 H 18.42446674 16.42895697 -14.07947890 H 18.76129071 17.44787269 -15.49918134 S 19.35095539 16.70572003 -17.84442990 24 Lattice="25.54919388 0.0 0.0 0.0 25.54919388 0.0 0.0 0.0 25.54919388" Properties=species:S:1:pos:R:3 dft_energy_ryd=-211.2289516 molecule_idx=378 crystal_idx=327 pbc="F F F" H 10.21600927 14.34969225 -14.28469291 H 10.28090563 11.45617877 -11.71688490 O 10.60724281 13.86007733 -13.54017491 H 10.98700272 13.68746753 -10.52794437 C 11.26403581 11.92046432 -11.76126605 C 11.62556716 13.06397777 -11.15047818 H 11.93351736 11.55587979 -14.76210542 C 11.98642867 13.61933392 -13.89768597 H 12.16094286 14.08891950 -14.87659511 H 12.45530088 10.31664680 -12.73984693 C 12.43100613 11.40652755 -12.60393029 C 12.48462591 12.13774506 -14.01100378 C 13.06234025 13.40921553 -11.53597342 C 13.11595269 14.14046217 -12.94303296 H 13.09167643 15.23032389 -12.80712329 H 13.38603167 11.45805917 -10.67036895 C 13.56052633 11.92764195 -11.64928099 H 13.61344709 13.99110192 -10.78485492 C 13.92138481 12.48299367 -14.39646781 C 14.28296706 13.62652380 -13.78571459 H 14.55996790 11.85949340 -15.01902837 O 14.93977360 11.68689443 -12.00672157 H 15.26604969 14.09077143 -13.83007404 H 15.33091120 11.19722197 -11.26236434 58 Lattice="37.02013308 0.0 0.0 0.0 37.02013308 0.0 0.0 0.0 37.02013308" Properties=species:S:1:pos:R:3 dft_energy_ryd=-334.43091455 molecule_idx=379 crystal_idx=328 pbc="F F F" H 15.77515016 20.88576986 -19.39491026 H 15.85461569 21.61458483 -17.01479440 H 15.90840993 18.79489566 -19.53406135 H 15.94147609 19.17939165 -17.43282996 H 16.07691948 17.11624909 -17.57542352 H 16.10793840 16.36299244 -19.94539908 H 16.27310288 14.68322098 -18.03436998 H 16.65411891 22.41805631 -19.26397366 C 16.69396222 21.34700752 -19.00461685 C 16.76143244 21.18630409 -17.47149094 C 16.85942048 19.68967567 -17.11212259 H 16.86657929 18.52570900 -20.99858842 C 16.86563372 18.40132014 -19.90146452 H 16.92963242 19.56877125 -16.01722907 C 16.97741918 16.91093890 -19.54121622 C 17.01307862 16.72819789 -18.00366446 C 17.14394941 15.23665422 -17.64439760 H 17.15303893 15.11754345 -16.54826923 H 17.55587115 14.26119669 -20.19438280 H 17.89194342 20.82222762 -20.75044811 C 17.94310406 20.71533806 -19.65188243 H 17.94515593 22.99261113 -17.17862985 C 18.00712799 21.91713017 -16.94272680 C 18.04797400 19.20307300 -19.31889647 H 18.06406745 21.81639383 -15.84632625 C 18.10354876 19.04299869 -17.76258478 C 18.21208315 17.52976208 -17.43672838 H 18.24213714 17.40882786 -16.33694198 H 18.24841728 16.43931736 -21.23384051 C 18.27208670 16.31685694 -20.13719721 C 18.40562902 14.82690602 -19.77757117 C 18.44162681 14.66484942 -18.24482139 H 18.53570297 13.59861945 -17.98457203 H 19.12077102 22.51741115 -19.38644231 C 19.20468748 21.44745238 -19.12959141 C 19.25798194 21.30367509 -17.58909039 H 19.30913247 18.72721698 -21.01288124 H 19.32926902 14.41801826 -20.22020150 C 19.35852938 18.61168477 -19.91451034 C 19.36245732 19.80064403 -17.24203532 H 19.39518534 19.68571142 -16.14290127 C 19.46495940 17.11370113 -19.57155911 C 19.52801999 16.94202418 -18.02795026 C 19.63901789 15.44801041 -17.67978311 H 19.68583149 15.33470302 -16.58298862 H 20.16253354 21.81525678 -17.21733878 H 20.40336702 16.71432132 -19.99873190 H 20.45846971 20.97527077 -20.84584795 C 20.48076942 20.85949707 -19.74956024 H 20.58332816 15.05352870 -18.09384508 C 20.58691863 19.37266864 -19.38317956 C 20.64170371 19.19472339 -17.84882780 C 20.73952014 17.70970117 -17.48404444 H 20.78573857 17.58855230 -16.38774739 H 21.36254034 21.40490091 -19.37410737 H 21.49664163 18.93460452 -19.82838342 H 21.51672908 19.74000056 -17.45560518 H 21.66111075 17.27089739 -17.90404163 15 Lattice="23.4425016 0.0 0.0 0.0 23.4425016 0.0 0.0 0.0 23.4425016" Properties=species:S:1:pos:R:3 dft_energy_ryd=-230.64147607 molecule_idx=380 crystal_idx=329 pbc="F F F" H 9.95667139 10.78026234 -12.33322448 O 10.42647671 13.16863224 -13.27681054 H 10.69054420 13.79613337 -13.98390548 H 10.85903783 10.85645341 -10.07322686 C 10.99895110 11.09945875 -12.29040113 C 11.34159754 12.14168312 -13.31756758 C 11.54587023 11.17858964 -10.85377707 H 11.75914387 9.09714600 -11.65869724 C 12.04315847 10.13169509 -11.84594182 O 12.24433816 12.66331239 -9.16116222 O 12.25727958 12.09309341 -14.12290151 C 12.45695919 12.28810876 -10.46962757 H 12.88471502 13.38452711 -8.97929539 H 13.04030505 10.30716975 -12.25167398 O 13.29850295 12.81728588 -11.18533836 20 Lattice="29.670709320000004 0.0 0.0 0.0 29.670709320000004 0.0 0.0 0.0 29.670709320000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-327.76601715 molecule_idx=381 crystal_idx=330 pbc="F F F" H 11.66523426 15.91232862 -14.15581012 H 11.90080677 16.22186314 -15.89220691 C 12.36754197 16.30157773 -14.90489654 O 12.46756318 13.83480884 -16.00676437 H 12.63263112 17.33401406 -14.66638226 C 13.53166723 14.24694858 -15.54632417 N 13.60207676 15.49712924 -14.91127251 O 14.66242094 17.06325235 -13.59341246 C 14.70825711 15.98934356 -14.19687842 N 14.75320390 12.44326972 -16.39085472 C 14.83504655 13.50839723 -15.64041238 H 15.62769292 11.00570471 -17.12990888 N 15.86787123 15.19021384 -14.19547659 O 15.91120691 11.72989321 -16.53356424 C 16.04897771 14.00418378 -14.92755892 H 16.66208207 16.40883160 -12.69581392 C 17.01904079 15.65128175 -13.39786630 O 17.14326572 13.43488089 -14.93145567 H 17.44510512 14.78746300 -12.87589607 H 17.79185545 16.07816193 -14.05079235 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=382 crystal_idx=330 pbc="F F F" H 4.28349420 5.08078492 -4.66512653 O 4.93399529 4.77945511 -5.32375508 H 5.78251052 5.13975998 -5.01111840 32 Lattice="35.22159396 0.0 0.0 0.0 35.22159396 0.0 0.0 0.0 35.22159396" Properties=species:S:1:pos:R:3 dft_energy_ryd=-497.38155375 molecule_idx=383 crystal_idx=331 pbc="F F F" H 13.90437218 19.23912966 -18.04129837 N 14.90671344 19.09478032 -18.12991904 H 15.24779311 14.81718775 -19.01848524 O 15.16158797 16.00690891 -16.78023302 O 15.23564096 19.84193191 -15.97797261 H 15.25084379 18.44756515 -18.83379060 C 15.64958858 19.28438564 -16.99617154 N 16.12000044 15.23480722 -18.71117852 C 16.14502243 15.88261510 -17.51176561 H 16.54588533 17.44299433 -15.43860901 H 16.93761956 15.21051286 -19.31080019 C 17.11674508 18.80180031 -17.06549965 H 17.35584425 20.88521181 -18.56426684 C 17.38183056 17.62411505 -16.12029616 O 17.39283785 18.27456756 -18.44559737 C 17.54982137 16.45287999 -17.09713190 N 18.01828775 20.95551733 -17.79854879 C 18.05694241 20.01608537 -16.80433849 O 18.20495425 14.96436646 -15.32218084 N 18.14653101 17.06176274 -18.33037809 H 18.29879718 17.80356286 -15.54849246 C 18.35785047 15.27677953 -16.50226080 H 18.51584510 21.82753630 -17.65066945 O 18.76694644 20.11146887 -15.80378937 N 19.13235557 14.56021559 -17.38496733 H 19.49127044 15.03252984 -18.20977686 O 19.50089393 17.43265670 -17.93391281 H 19.73605684 13.85921381 -16.96105210 H 19.70570737 18.81541150 -19.50051775 C 20.20094192 17.91973466 -19.09712324 H 20.25909155 17.14014297 -19.87448042 H 21.20239630 18.17863731 -18.73151090 14 Lattice="21.801717 0.0 0.0 0.0 21.801717 0.0 0.0 0.0 21.801717" Properties=species:S:1:pos:R:3 dft_energy_ryd=-165.456193 molecule_idx=384 crystal_idx=332 pbc="F F F" H 9.49399002 10.50466160 -13.86657998 H 9.75523916 12.18667697 -13.76653086 N 10.07781721 11.25501792 -13.50976625 C 10.46181507 11.15579597 -12.17335278 H 10.51825947 8.97097861 -12.09533744 N 10.67099240 12.31969883 -11.52856657 C 10.68338691 9.90322080 -11.55339526 C 11.11549536 9.90336004 -10.24547528 N 11.12787986 12.31976133 -10.27031217 H 11.28062386 8.97094275 -9.70352514 C 11.33704868 11.15562298 -9.62556688 N 11.72104480 11.25526701 -8.28909081 H 12.04359430 12.18655801 -8.03236600 H 12.30495004 10.50457421 -7.93227157 27 Lattice="33.31139364 0.0 0.0 0.0 33.31139364 0.0 0.0 0.0 33.31139364" Properties=species:S:1:pos:R:3 dft_energy_ryd=-259.06246734 molecule_idx=385 crystal_idx=333 pbc="F F F" H 13.11203220 14.56163856 -19.36357452 H 13.57209657 12.84113678 -15.22212057 N 13.63124581 13.92207442 -16.98534508 N 13.75147117 15.21808145 -18.92864483 C 14.07724100 13.66278684 -15.73666158 C 14.21571396 14.92787584 -17.67924645 H 14.26843362 15.87242254 -19.50490039 N 15.05931746 14.27578510 -15.04519058 C 15.26871110 15.65130353 -17.07759190 C 15.61684966 15.25946322 -15.77459403 N 16.07388014 16.69458614 -17.52545402 N 16.65667889 16.10139365 -15.42842900 C 16.89707458 16.93950450 -16.51353262 H 17.05517205 19.38339761 -15.18770738 H 17.05845765 19.41246189 -17.75574322 H 17.15167713 16.09753056 -14.54303726 C 17.98426189 18.79760355 -15.22380246 C 17.98361256 18.82191751 -17.74052505 H 18.01454657 18.21918982 -18.65639440 C 18.04182409 17.92422536 -16.49626572 H 18.04834685 18.19230885 -14.30681676 H 18.83611757 19.49318032 -15.22242193 H 18.84321951 19.50714661 -17.73122729 C 19.36397356 17.11949044 -16.50220544 H 19.41869639 16.47729566 -17.39199498 H 19.44525202 16.48053743 -15.61070220 H 20.21924089 17.81080680 -16.51101539 10 Lattice="16.369373160000002 0.0 0.0 0.0 16.369373160000002 0.0 0.0 0.0 16.369373160000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-82.94292277 molecule_idx=386 crystal_idx=334 pbc="F F F" H 6.29971442 9.34864509 -8.03701687 H 6.55642648 7.74687056 -8.81071307 C 7.03594250 8.69231077 -8.51339706 H 7.41385865 9.15496699 -9.43776711 C 8.19003964 8.40046580 -7.56985795 O 8.21370262 8.82271681 -6.41479427 H 8.92340685 6.68402742 -8.67130663 C 9.32136749 7.56294004 -8.14223221 H 9.86692660 8.16407725 -8.88772244 H 10.01167247 7.25603696 -7.34825008 19 Lattice="31.482372599999998 0.0 0.0 0.0 31.482372599999998 0.0 0.0 0.0 31.482372599999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-481.15411121 molecule_idx=387 crystal_idx=334 pbc="F F F" O 13.10730200 14.72524222 -12.57560252 N 13.15928971 15.34451288 -13.82103745 N 14.30862798 14.15564881 -12.22977450 N 14.18425296 15.55504610 -16.67469792 C 14.38945653 15.13924452 -14.26101958 H 14.81176474 16.20297062 -18.56158884 C 14.88686755 15.64077300 -15.53887253 C 15.09099926 14.40603950 -13.25636516 N 15.03636609 16.11487846 -17.57340058 N 16.12735552 16.22080105 -15.64781594 C 16.17735433 16.50659848 -16.94604647 N 16.45820946 13.86510812 -13.31635306 O 16.38509922 17.33361435 -19.57058865 O 17.10542062 13.82434293 -12.26770266 O 16.82231492 13.48726662 -14.43926681 N 17.28663714 17.10860130 -17.52270861 N 17.32685737 17.62781882 -18.81612278 H 18.03343513 17.44890546 -16.91728165 O 18.31971356 18.30991091 -19.08107838 17 Lattice="26.29340784 0.0 0.0 0.0 26.29340784 0.0 0.0 0.0 26.29340784" Properties=species:S:1:pos:R:3 dft_energy_ryd=-199.42737216 molecule_idx=388 crystal_idx=335 pbc="F F F" O 11.43429954 12.17068915 -12.27605176 H 11.51092927 11.56516908 -13.07057752 H 11.75283072 9.77205592 -15.59711298 H 11.80267881 14.05578994 -10.54990171 O 12.50386768 10.38787668 -15.69214303 N 12.38984754 11.20376494 -14.54719483 C 12.43399508 13.09113280 -12.36248203 C 12.53126621 14.06806871 -11.35974332 C 13.30746836 12.12144075 -14.51592505 C 13.37140885 13.08613523 -13.43575830 C 13.53847763 15.03062903 -11.41405713 H 13.59312730 15.78960543 -10.63303141 H 14.04660533 12.18735475 -15.32525346 C 14.38848017 14.06398398 -13.45414790 C 14.47679964 15.03118426 -12.45895517 H 15.10974500 14.04932765 -14.27359057 H 15.26434749 15.78196628 -12.49024849 23 Lattice="29.24390952 0.0 0.0 0.0 29.24390952 0.0 0.0 0.0 29.24390952" Properties=species:S:1:pos:R:3 dft_energy_ryd=-233.7265184 molecule_idx=389 crystal_idx=336 pbc="F F F" H 11.17536944 15.40084669 -13.59583719 H 10.81271676 14.30483459 -12.22575312 C 11.61074484 14.82514951 -12.76459480 H 12.10482532 15.54059082 -12.09032006 O 12.45733772 12.56996842 -13.11733323 C 12.59803434 13.79193824 -13.28434497 H 13.21934766 15.93023144 -15.24238976 N 13.68708029 14.29136856 -13.95884417 C 13.88480562 15.67660418 -14.39770938 H 13.69658632 16.38218323 -13.57817510 H 14.11199219 12.72387977 -15.35087517 C 14.61937980 13.37181149 -14.61948033 H 15.12681665 12.72391487 -13.88807551 H 15.54220751 16.38222513 -15.66074790 C 15.35398425 15.67661622 -14.84122735 N 15.55170492 14.29137273 -15.28009755 H 16.01943127 15.93021592 -13.99651149 C 16.64079732 13.79197393 -15.95450597 O 16.78151427 12.56991226 -16.12149906 H 17.13413877 15.54052520 -17.14844916 C 17.62821837 14.82509471 -16.47415430 H 18.42623832 14.30476420 -17.01300309 H 18.06356557 15.40081534 -15.64290893 22 Lattice="32.35417668 0.0 0.0 0.0 32.35417668 0.0 0.0 0.0 32.35417668" Properties=species:S:1:pos:R:3 dft_energy_ryd=-498.13475772 molecule_idx=390 crystal_idx=337 pbc="F F F" H 14.49590845 18.17450328 -18.86810832 O 14.20854442 14.21074278 -14.28952639 H 14.20136307 16.42547148 -15.25799807 H 14.17474717 15.52000744 -16.80370893 H 14.97164513 16.44797103 -18.75806120 C 15.16663719 17.45754079 -18.38022801 C 14.73394617 16.23634195 -16.19254062 N 14.91434099 17.43898005 -16.93531926 N 15.40220500 14.08109011 -13.94741263 O 15.68076629 19.54661689 -16.87236235 N 15.38293061 18.55234138 -16.20629431 H 16.21040383 17.72729197 -18.58320312 O 15.43054829 18.42987834 -14.97210279 O 15.82732251 13.47947332 -12.96422775 N 16.04999919 15.60104056 -15.82097849 C 16.38579242 14.71195500 -14.83273883 N 17.16557081 15.95810677 -16.47651331 N 17.68899631 14.46935505 -14.81441694 C 18.10779378 15.24949728 -15.83363679 N 19.52732690 15.34672586 -16.24051428 O 19.76937884 16.05789637 -17.22406564 O 20.33883562 14.71217544 -15.56104501 33 Lattice="41.179380480000006 0.0 0.0 0.0 41.179380480000006 0.0 0.0 0.0 41.179380480000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-690.30757972 molecule_idx=391 crystal_idx=338 pbc="F F F" H 16.53028608 18.07748624 -21.25078947 H 17.48542960 16.70252484 -21.93318976 C 17.51639924 17.60402346 -21.30933448 H 17.92216535 17.37114188 -20.31837095 O 18.02204052 19.22498659 -23.33627169 H 17.97426641 19.13483299 -18.68421767 O 18.53121916 20.05670896 -21.09797555 S 18.63222713 18.74134223 -22.11701506 C 18.95275152 19.60997081 -18.75179031 H 18.67652340 21.77841500 -22.90101308 O 19.75775220 23.35354457 -20.84387607 C 19.38194447 20.11367295 -19.97948861 H 19.36483479 23.18465010 -23.81803944 O 19.97429581 18.20533271 -22.08367477 H 19.44206915 19.36634656 -16.66479637 C 19.58606303 22.26188861 -23.26776714 C 19.77192251 19.75360190 -17.62763046 S 20.57885669 22.74013155 -21.86746140 C 20.61490116 20.77144541 -20.10236574 H 20.17679430 21.57206404 -23.87951027 O 21.07094694 21.22753485 -21.33358127 C 21.00332649 20.40682904 -17.72731420 C 21.41164722 20.92883148 -18.95593415 O 21.79481516 23.36773594 -22.34405936 H 21.65217747 20.54505115 -16.86340646 O 22.57290529 21.69781402 -19.02027018 O 23.64824291 19.79265472 -20.32115018 S 23.99493166 20.97071329 -19.55333799 H 23.78479024 22.44255194 -21.39757482 O 24.87223874 20.88130556 -18.40497080 C 24.53250944 22.29794881 -20.61030526 H 24.63448934 23.19578118 -19.99100282 H 25.50580313 21.99270338 -21.01408083 21 Lattice="37.44095292 0.0 0.0 0.0 37.44095292 0.0 0.0 0.0 37.44095292" Properties=species:S:1:pos:R:3 dft_energy_ryd=-360.27713555 molecule_idx=392 crystal_idx=339 pbc="F F F" H 17.30967749 15.12236088 -21.19532289 H 17.44748815 17.78934925 -21.30880645 C 17.72674137 15.77493204 -20.43259479 C 17.80653633 17.17951685 -20.48141206 O 17.89204948 13.05589040 -19.65932545 C 18.25748163 15.29021909 -19.25077447 H 18.26047777 19.83423707 -19.89933231 N 18.33106293 13.90413785 -18.85994728 C 18.39484963 17.73393370 -19.34145564 C 18.59215648 19.14170073 -19.11681640 N 18.82762844 21.84006435 -18.77514091 O 18.83033074 13.65513531 -17.74197126 S 18.85740788 16.51698378 -18.19042011 H 18.90141107 23.93665029 -18.73036226 N 19.14237401 19.56734259 -18.01664780 C 19.15282626 23.01385027 -18.21491757 N 19.27121902 20.91686683 -17.87456432 C 19.80327848 22.85140435 -16.96170616 C 19.86288793 21.48607476 -16.77039599 H 20.16923570 23.62410564 -16.29572425 H 20.25937564 20.86174035 -15.97885792 18 Lattice="29.66996844 0.0 0.0 0.0 29.66996844 0.0 0.0 0.0 29.66996844" Properties=species:S:1:pos:R:3 dft_energy_ryd=-264.85324402 molecule_idx=393 crystal_idx=340 pbc="F F F" H 11.31690782 13.14215264 -17.18791867 O 11.98152210 13.20030830 -16.46887821 O 12.52644058 15.01610384 -17.73703329 C 12.73583571 14.31649235 -16.75025655 H 13.29632817 12.90689936 -14.44929801 C 13.80698086 14.56135063 -15.74368058 C 13.97165569 13.74436206 -14.61146411 H 14.51664877 16.26824271 -16.84020155 C 14.67024758 15.64865194 -15.95790118 C 14.99337944 14.01496990 -13.70571661 H 15.14697848 13.39538544 -12.82342722 C 15.69196491 15.91926119 -15.05216499 C 15.85664607 15.10227884 -13.91995953 H 16.36730024 16.75672679 -15.21432807 C 16.92783040 15.34704779 -12.91326500 O 17.13715041 14.64760647 -11.92667933 O 17.68210026 16.46332264 -13.19475944 H 18.34671850 16.52147303 -12.47570376 21 Lattice="32.69191212 0.0 0.0 0.0 32.69191212 0.0 0.0 0.0 32.69191212" Properties=species:S:1:pos:R:3 dft_energy_ryd=-342.46747413 molecule_idx=394 crystal_idx=341 pbc="F F F" H 13.82397623 12.96821723 -17.79192109 S 14.38485242 13.77438597 -15.53862609 C 14.38543162 13.72278752 -17.25073023 C 15.17346860 14.74984968 -17.74081785 H 15.25068335 15.09442716 -13.32187938 C 15.43064127 15.16497993 -15.44290534 S 15.56411348 15.25097375 -19.38221740 C 15.74762512 15.65571402 -14.11781482 C 15.77086954 15.56624843 -16.72816990 C 16.53668532 16.56983820 -18.74240351 C 16.53823583 16.67275980 -13.66767977 H 16.54131014 16.74437550 -12.57730650 C 16.57144944 16.62431015 -17.31248822 C 17.27551104 17.56001125 -19.36603249 C 17.35558875 17.66553436 -16.83171240 C 17.38934525 17.70008480 -14.25384799 H 17.41541829 17.74914846 -20.42473661 C 17.72382739 18.12183034 -15.50741713 H 17.87163332 18.29525646 -13.47448371 S 18.01580356 18.54946716 -18.18045221 H 18.40869950 18.97496931 -15.52152702 12 Lattice="23.34814524 0.0 0.0 0.0 23.34814524 0.0 0.0 0.0 23.34814524" Properties=species:S:1:pos:R:3 dft_energy_ryd=-216.87827606 molecule_idx=395 crystal_idx=342 pbc="F F F" O 9.69929839 10.12681380 -12.20050983 O 10.54004430 10.54040437 -14.24745460 C 10.53812858 10.69674640 -12.88012003 H 11.03388799 11.24211633 -10.34371238 H 11.27267335 11.05144597 -14.64568147 C 11.60741672 11.58251561 -12.33140112 C 11.73264806 11.75759226 -11.00868845 H 12.06744177 12.28858298 -8.69439826 H 12.30617474 12.09799496 -12.99638057 C 12.80196553 12.64335415 -10.45997241 O 12.80005298 12.79964734 -9.09262159 O 13.64076071 13.21327889 -11.13955229 24 Lattice="36.94541004 0.0 0.0 0.0 36.94541004 0.0 0.0 0.0 36.94541004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-204.87203708 molecule_idx=396 crystal_idx=342 pbc="F F F" H 15.71253912 17.63053198 -14.87185081 C 16.62793363 18.19862128 -15.06148827 H 16.78654290 18.93800987 -13.03115649 H 17.28566875 17.54741125 -18.78355991 H 17.12681522 16.80905311 -21.06334724 C 17.23150717 18.92754740 -14.02578384 N 17.09857567 18.14264305 -16.31504285 C 18.03398392 17.35142827 -21.33122584 C 18.18928434 18.12843231 -18.98076046 H 18.02831372 16.73173617 -23.40132382 C 18.40236080 19.63398340 -14.31266790 C 18.23269617 18.84025900 -16.59649018 C 18.70960203 18.10207058 -20.34565787 C 18.53979976 17.30818851 -22.62972401 H 18.91397568 20.21053750 -13.54085152 C 18.75298441 18.81380342 -17.96152762 C 18.90807207 19.59069244 -15.61094743 N 19.84377726 18.79963107 -20.62737219 C 19.71088024 18.01481050 -22.91650988 H 19.81556420 20.13323164 -15.87891217 H 19.65660440 19.39483899 -18.15867494 H 20.15565576 18.00424667 -23.91107781 C 20.31412025 18.74356121 -21.88063463 H 21.22977943 19.31176724 -22.07044899 28 Lattice="42.29567496 0.0 0.0 0.0 42.29567496 0.0 0.0 0.0 42.29567496" Properties=species:S:1:pos:R:3 dft_energy_ryd=-317.61285663 molecule_idx=397 crystal_idx=343 pbc="F F F" H 17.02545921 24.70554870 -21.73088917 H 17.83294643 26.52768710 -20.22455586 C 17.85494720 24.52853941 -21.04202790 C 18.30038862 25.54376896 -20.19244725 N 18.40210952 23.29895975 -21.07997357 H 18.80250384 21.24855824 -21.89716663 C 19.35519204 25.26402000 -19.31261498 N 19.46579860 20.78903489 -21.26779156 C 19.42879752 23.04447778 -20.23511913 H 19.73152926 26.03166033 -18.63555836 C 19.92347861 23.99399598 -19.32168726 C 20.02065910 21.69710249 -20.33806967 N 20.43715708 20.06669593 -22.00490045 H 20.74599137 23.72156834 -18.66231131 N 21.05729780 21.37196948 -19.62929285 C 21.42764686 19.69301097 -21.25507548 N 21.47474581 20.04489956 -19.88858407 H 21.68297181 18.64351169 -23.75891246 H 22.40324379 19.87524628 -19.49274701 C 22.56714462 18.93942917 -21.81281450 C 22.55657953 18.46029436 -23.13492331 N 23.60645948 18.74571531 -20.96649120 C 23.67655884 17.77894062 -23.60196889 H 23.70354615 17.40387574 -24.62533278 C 24.67678633 18.07911563 -21.43643713 C 24.76531411 17.58611847 -22.74049161 H 25.49884313 17.93945629 -20.73068581 H 25.66432746 17.06522266 -23.06955402 14 Lattice="21.70132776 0.0 0.0 0.0 21.70132776 0.0 0.0 0.0 21.70132776" Properties=species:S:1:pos:R:3 dft_energy_ryd=-135.11070336 molecule_idx=398 crystal_idx=344 pbc="F F F" O 8.83470713 12.32297407 -12.35407020 H 9.21419317 9.55410207 -12.00305278 C 9.70612429 11.72444269 -11.71011769 C 9.87217598 10.28847145 -11.54254301 H 10.42413470 13.15673816 -10.23534244 C 10.84674278 12.42438356 -10.93527371 C 10.94731953 10.02537896 -10.74002673 H 11.02501852 7.95321019 -10.70421518 N 11.42772424 8.81319802 -10.35185482 H 11.46744015 12.97884525 -11.65251082 H 11.54718795 11.33772821 -9.14337758 C 11.62164608 11.28762662 -10.24167241 H 12.26722003 8.74891280 -9.78944416 H 12.69432926 11.27995182 -10.49246219 26 Lattice="33.04610568 0.0 0.0 0.0 33.04610568 0.0 0.0 0.0 33.04610568" Properties=species:S:1:pos:R:3 dft_energy_ryd=-254.28171949 molecule_idx=399 crystal_idx=345 pbc="F F F" H 12.86269775 14.92254625 -17.45346209 H 13.35444895 15.59346423 -14.84838618 C 13.71770022 14.59826208 -16.86577100 C 14.13620748 15.19080391 -15.49953776 C 14.67779727 13.72138281 -17.18367263 O 14.78167479 14.02544805 -14.89023870 H 14.80591731 13.14468814 -18.09630359 H 14.81971452 18.15907883 -15.48997954 C 15.37310979 16.06584022 -15.76678767 C 15.60098230 17.44263116 -15.75223456 C 15.68737986 13.77578573 -16.01389531 H 16.31379075 12.89848208 -15.82654052 C 16.37960768 15.14608785 -16.10301245 C 16.89610084 17.84622283 -16.07863955 H 17.16422534 20.05431594 -15.64106103 H 17.28152429 20.08574937 -18.37534492 C 17.57856125 19.21850258 -16.21333955 C 17.67084375 15.55048012 -16.44308798 C 17.84449883 19.42348827 -17.72293336 C 17.90290727 16.92574784 -16.41268934 H 18.45392204 14.83420974 -16.69871431 C 18.80565016 18.54649897 -18.03778235 O 18.92445683 18.87571361 -15.74893006 C 19.12915065 17.80098831 -16.72256030 H 19.22357552 18.30844059 -19.01235377 H 20.12032263 17.35190868 -16.60950973 24 Lattice="37.6401438 0.0 0.0 0.0 37.6401438 0.0 0.0 0.0 37.6401438" Properties=species:S:1:pos:R:3 dft_energy_ryd=-204.82675454 molecule_idx=400 crystal_idx=346 pbc="F F F" H 14.46449592 17.10457573 -21.96367454 H 14.51476767 19.22672303 -20.66452539 C 15.34666119 17.35958266 -21.37509325 C 15.37607937 18.55805524 -20.64280691 H 16.54045777 19.81635680 -19.30961066 C 16.44944768 16.49793636 -21.35083837 C 16.49652365 18.89540399 -19.88830091 H 16.42747458 15.56858875 -21.92010066 C 17.57796091 16.82894162 -20.59695982 C 17.60854485 18.02883639 -19.86505407 H 18.45215805 16.17743127 -20.56013061 N 18.80450276 18.26690535 -19.13315404 N 18.83239324 19.36998666 -18.50372912 H 19.18480350 21.45941445 -17.07675193 C 20.02836573 19.60802803 -17.77182550 C 20.05870450 20.80793891 -17.04006370 H 21.20940424 22.06819382 -15.71686984 C 21.14040573 18.74154018 -17.74854699 C 21.18755539 21.13920904 -16.28584794 H 21.09642554 17.82049810 -18.32729424 C 22.26069236 19.07897349 -16.99405712 C 22.29028571 20.27709759 -16.26189270 H 23.12218057 18.41013024 -16.97236166 H 23.17240306 20.53234619 -15.67320408 25 Lattice="34.4768508 0.0 0.0 0.0 34.4768508 0.0 0.0 0.0 34.4768508" Properties=species:S:1:pos:R:3 dft_energy_ryd=-380.98740776 molecule_idx=401 crystal_idx=347 pbc="F F F" H 14.54174801 15.57886744 -18.31709100 H 15.00311406 14.97714577 -16.68437482 H 15.27297972 16.68463284 -17.12947112 C 15.27681620 15.65788311 -17.50202843 S 15.64002922 17.63870796 -20.27590070 H 15.99560530 13.29610788 -17.87639192 C 16.40687505 18.24777604 -18.94681389 S 16.30083165 19.92970747 -18.41630435 N 16.61030352 15.29057587 -17.98899039 C 16.81991291 13.87586290 -18.30647320 H 16.85096956 13.73654802 -19.39768685 N 17.23127966 17.55963234 -18.06218417 C 17.36363008 19.65895684 -17.05376225 C 17.59194495 16.17095446 -18.29207185 H 17.45410771 21.60234529 -16.10087423 C 17.79009117 18.31511761 -17.02088710 C 17.78743656 20.56519378 -16.07720296 H 17.78123301 13.53861612 -17.89784550 C 18.65307774 17.85908761 -16.01937154 C 18.64539855 20.10784895 -15.07169205 H 18.99780029 16.82628989 -16.02329590 C 19.07438167 18.77056547 -15.04687071 S 19.10389785 15.80148427 -18.85493832 H 18.97938119 20.80018749 -14.29971948 H 19.75069043 18.43344056 -14.26129309 32 Lattice="38.80528344 0.0 0.0 0.0 38.80528344 0.0 0.0 0.0 38.80528344" Properties=species:S:1:pos:R:3 dft_energy_ryd=-685.4412194 molecule_idx=402 crystal_idx=348 pbc="F F F" O 13.56165779 18.18506210 -18.59776075 O 14.07718542 19.80232411 -21.14586630 N 14.58883619 18.81626312 -18.35338271 N 14.80039175 18.85898688 -20.81314485 O 14.96106295 19.23997150 -17.25546829 O 14.95522150 17.79130177 -21.40839237 C 15.57440358 19.06159995 -19.50794103 H 16.16970765 20.97267742 -18.52676176 H 16.30875483 21.01006791 -20.32932474 C 16.37537821 20.38337246 -19.43027015 C 16.89771539 18.26391919 -19.36349798 H 16.98803228 17.68807307 -18.43437680 H 17.12555319 17.63060100 -20.22829620 N 17.59412280 19.56753894 -19.33754688 C 18.87698648 19.99654284 -19.28664933 O 19.18757398 21.20172622 -19.30544293 O 19.59294211 17.66037334 -19.15799841 C 19.90789616 18.86392824 -19.20796146 N 21.19519353 19.27953970 -19.19367139 H 21.70852519 21.11036427 -20.26575439 H 21.83553018 21.22301171 -18.47197038 C 21.91848526 20.56021500 -19.34162087 C 22.39762945 18.43568817 -19.18810026 H 22.46013021 17.71828763 -20.01621883 H 22.58221963 17.93992998 -18.22577947 C 23.22667099 19.72652545 -19.39377188 O 23.75304760 19.88151254 -17.12497284 N 24.00800573 19.79527406 -20.70703032 O 23.98620713 20.86910488 -21.31182420 N 24.21547834 20.04105678 -18.25865887 O 24.60488549 18.76543203 -21.03183774 O 25.34098684 20.43614574 -18.55512332 25 Lattice="34.13112444 0.0 0.0 0.0 34.13112444 0.0 0.0 0.0 34.13112444" Properties=species:S:1:pos:R:3 dft_energy_ryd=-512.13701169 molecule_idx=403 crystal_idx=349 pbc="F F F" H 12.25652455 17.47460566 -19.64474758 N 12.89461066 17.50231763 -18.85990191 H 12.81650848 18.24395083 -18.17333474 C 14.02616256 16.74813088 -18.93857462 O 14.29296608 15.91725316 -19.80079909 O 14.85280811 17.05140280 -17.85783148 O 15.86936841 16.59439072 -15.10827474 H 15.88034110 15.33687602 -17.26226344 C 16.06007150 16.27582541 -17.80402902 H 16.41462191 16.05102750 -18.82089734 O 16.59584528 19.39160081 -17.34470841 N 16.74766762 17.32060861 -15.57877870 C 17.13145374 17.07056201 -17.06494124 N 17.25940219 18.45452121 -17.77625969 O 17.97099520 18.45140223 -18.78565055 O 17.39463020 18.17865625 -14.97888586 H 18.33912407 15.36047100 -16.56004108 C 18.46201440 16.30334942 -17.11493565 H 18.69306550 16.10914236 -18.16904215 O 19.55383175 17.05898900 -16.58526627 O 19.49657687 15.74494227 -14.67057998 C 19.97031316 16.68274480 -15.30209902 H 21.22464535 18.32002150 -15.44691472 N 20.99555745 17.48845221 -14.91536147 H 21.32908906 17.39695098 -13.96407650 19 Lattice="24.255246959999997 0.0 0.0 0.0 24.255246959999997 0.0 0.0 0.0 24.255246959999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-208.45291533 molecule_idx=404 crystal_idx=350 pbc="F F F" H 9.08371252 11.55796598 -11.67698225 H 9.59547519 12.27127941 -10.16462680 N 9.68364902 12.22180814 -11.17481440 O 10.10971993 11.04784191 -13.47239824 C 10.95751481 12.24052105 -11.69203895 N 11.11398823 11.64589803 -12.86588481 H 11.70330595 13.82232708 -10.47982965 C 12.07904238 12.89776637 -10.94450675 H 12.39840431 12.22919079 -10.12683806 H 12.32782323 12.32894482 -14.43543000 C 12.40379035 11.63081859 -13.58587002 H 12.49349198 10.61547391 -14.00236890 H 13.05422376 14.04551142 -12.51649023 C 13.28324714 13.20255288 -11.84708897 C 13.60424322 11.97941899 -12.70499866 H 13.92837339 10.07244402 -12.29214115 O 13.94471968 10.90904079 -11.79282929 H 14.15812887 13.47412870 -11.24052472 H 14.46167523 12.19159644 -13.36886737 23 Lattice="29.58788952 0.0 0.0 0.0 29.58788952 0.0 0.0 0.0 29.58788952" Properties=species:S:1:pos:R:3 dft_energy_ryd=-422.45544444 molecule_idx=405 crystal_idx=351 pbc="F F F" O 11.85084588 14.88593543 -14.88068630 H 12.01716202 13.07087647 -15.83956674 C 12.48306691 13.96805778 -15.38384261 H 13.76998404 12.05664107 -16.31928506 O 14.05166864 17.45088439 -13.46595037 N 13.88887220 13.93839379 -15.43875567 H 13.92405689 15.99187932 -15.23576306 C 14.25689124 16.42148097 -12.84861000 H 14.21456857 16.33901726 -11.74269303 C 14.52120571 12.80129278 -15.97903321 C 14.56709749 15.14764601 -14.93693223 N 14.59114271 15.18731163 -13.46059252 H 14.67981337 14.31423934 -11.57107919 O 14.86233320 16.79116210 -17.11110850 C 14.82248712 14.07188841 -12.64563909 O 15.14853754 12.96435203 -13.05173212 O 15.72387182 12.63136002 -16.08481723 N 15.86083162 15.41318878 -15.53816464 C 15.87930883 16.30172146 -16.63567146 H 16.90490641 16.48614651 -16.99759501 H 16.89275554 14.05849195 -14.28803646 C 17.06269861 14.78867755 -15.09801460 O 18.15488442 15.04834579 -15.57542153 36 Lattice="45.229718520000006 0.0 0.0 0.0 45.229718520000006 0.0 0.0 0.0 45.229718520000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-374.61621485 molecule_idx=406 crystal_idx=352 pbc="F F F" H 18.06491290 19.62284799 23.19164919 H 18.15041490 17.90925986 23.67330081 C 18.72645564 18.84076558 23.59062185 H 18.87364693 18.97484694 20.78196203 H 18.88472118 17.27300466 21.32937525 H 19.03515126 19.13624254 24.60402234 C 19.48316696 18.19093167 21.25201804 C 19.93296378 18.63400188 22.65039421 H 20.34441910 18.00626621 20.59812789 H 20.56524141 17.83687556 23.08175057 C 20.77032628 19.88097347 22.57408305 H 21.15397783 20.24245643 24.67338370 N 21.12541452 20.53095716 21.46335579 N 21.27508152 20.50831083 23.69884958 C 21.87747126 21.60183807 21.89156101 C 21.98330454 21.60628853 23.28234123 O 22.50559774 22.75138279 19.84170142 C 22.52744504 22.65302964 21.07887881 C 22.69440214 22.56883383 24.14293535 O 22.71627489 22.47049743 25.38024618 C 23.23861075 23.61567515 21.93949457 C 23.34438605 23.62004423 23.33030949 N 23.94674402 24.71347631 21.52327048 N 24.09645329 24.69092141 23.75851992 H 24.06791047 24.97945955 20.54835678 C 24.45153869 25.34089282 22.64773225 H 24.65663114 27.38500142 22.14013035 H 24.87747633 27.21559016 24.62375904 C 25.28891860 26.58787620 22.57149652 C 25.73872455 27.03094203 23.96985278 H 26.18671578 26.08562877 20.61784914 H 26.33715391 27.94886994 23.89249640 H 26.34826085 26.24702740 24.43989833 C 26.49542020 26.38110441 21.63124435 H 27.07146116 27.31261580 21.54856700 H 27.15696369 25.59902265 22.03022367 48 Lattice="39.86431848 0.0 0.0 0.0 39.86431848 0.0 0.0 0.0 39.86431848" Properties=species:S:1:pos:R:3 dft_energy_ryd=-281.45874185 molecule_idx=407 crystal_idx=353 pbc="F F F" H 16.32880038 16.93347923 -18.96135846 H 17.33206161 15.84990024 -21.10476507 H 17.34753104 17.28440563 -17.53425152 C 17.34978850 17.17297427 -18.62826980 H 17.42151541 19.32879778 -19.27359810 H 17.67034650 18.31362805 -21.58570719 C 17.97059673 18.38248908 -19.33713748 C 18.23807675 16.30889138 -20.68943082 C 18.30511378 17.88587699 -20.80293560 H 18.33408827 15.14610507 -18.78153405 C 18.38349512 16.17606311 -19.15666465 H 18.73219526 20.61279511 -20.49369769 H 18.78945280 23.54093275 -19.38173125 H 18.97743184 22.73797333 -21.77964018 H 19.36305569 21.44755122 -18.06766794 C 19.41074310 18.41745819 -18.77550700 H 19.49304974 18.78296320 -17.74337150 C 19.58973734 15.80187725 -21.20322284 H 19.72188727 15.89361688 -22.29107395 C 19.72895393 23.04622176 -19.65092406 C 19.77111313 20.61824267 -20.12773874 H 19.78591012 14.76114208 -20.90559054 C 19.78439512 16.89035320 -18.98074501 C 19.85276655 18.18118973 -20.96742265 C 19.90888518 22.76706086 -21.20011513 C 19.94484374 21.62663025 -18.98145738 H 20.17174662 18.44095732 -21.98533464 C 20.20599610 19.17852625 -19.85361021 C 20.40963176 16.84444131 -20.43519307 H 20.41649041 16.46368773 -18.19421429 C 20.64978956 21.41593590 -21.10560968 H 20.69226248 24.78153412 -21.72835965 H 20.87443500 20.94477278 -22.07161222 H 20.89109279 24.93068584 -19.12766270 C 21.00686760 23.72920718 -21.66768289 C 21.03258232 23.85080749 -19.26274118 H 21.10293110 23.14616443 -17.15941308 H 21.28862317 19.15045749 -19.65083392 H 21.43662453 23.42514140 -22.63382556 C 21.47492517 21.69654754 -18.76904988 H 21.50238176 16.75469220 -20.47407088 C 21.65909467 23.06748108 -18.10575116 C 21.91458370 21.88921913 -20.27620830 H 21.91621842 20.83293617 -18.25811932 C 21.92084554 23.46126695 -20.46673028 H 22.70864415 23.34735283 -17.93139429 H 22.85378558 21.39556396 -20.54812034 H 22.91570742 23.92509668 -20.46999907 14 Lattice="22.56487632 0.0 0.0 0.0 22.56487632 0.0 0.0 0.0 22.56487632" Properties=species:S:1:pos:R:3 dft_energy_ryd=-152.99752121 molecule_idx=408 crystal_idx=354 pbc="F F F" H 10.47406901 9.71763443 -9.23047190 H 10.61310599 12.01110783 -8.70986971 C 10.78773866 10.36018870 -10.05628824 H 10.81811457 8.63968203 -11.26172233 C 10.89697795 11.74470800 -9.72929237 C 10.98936620 9.71812105 -11.25367601 S 11.05086254 9.31571481 -13.91922950 C 11.32003666 10.25683894 -12.55721908 C 11.34480667 12.76517328 -10.53131747 H 11.37437950 13.76264620 -10.08787991 C 11.83480553 12.66821003 -11.86788951 C 11.86774916 11.58918635 -12.71831824 H 12.23459585 13.59806490 -12.27809344 H 12.30080162 11.76013340 -13.70614231 20 Lattice="26.57398968 0.0 0.0 0.0 26.57398968 0.0 0.0 0.0 26.57398968" Properties=species:S:1:pos:R:3 dft_energy_ryd=-169.20770948 molecule_idx=409 crystal_idx=355 pbc="F F F" H 11.23738735 12.72045148 -11.95479540 H 11.67115523 14.56891494 -14.35893295 H 12.18986370 15.13451920 -12.75103324 C 12.31952473 12.59334385 -11.79397307 H 12.45760960 11.66336056 -11.22966111 O 12.58640538 10.30815040 -13.15850481 C 12.53724272 14.89401085 -13.76438559 H 12.67094102 13.44488617 -11.19906254 H 12.80381132 9.59636973 -13.78836373 H 12.95898296 15.79838106 -14.22228981 C 13.02792176 12.52179814 -13.11927093 N 13.17222686 11.43903829 -13.80566859 H 13.35829763 13.25943689 -15.69178473 C 13.62177653 13.80031034 -13.73816093 N 14.12177766 13.62635187 -15.11367128 H 14.50307109 14.45744447 -11.83642696 C 14.80848495 14.26931177 -12.87424538 H 14.82297311 12.87844401 -15.10861161 H 15.20965827 15.19813125 -13.30100986 H 15.60286478 13.50932134 -12.87212403 16 Lattice="24.47317152 0.0 0.0 0.0 24.47317152 0.0 0.0 0.0 24.47317152" Properties=species:S:1:pos:R:3 dft_energy_ryd=-181.44340526 molecule_idx=410 crystal_idx=356 pbc="F F F" O 9.38437529 12.43781683 -14.61833958 H 10.52178669 10.76266002 -14.89901860 H 10.33766981 13.81021674 -12.64170101 C 10.33147490 11.70833538 -14.33158710 C 11.17067778 13.13460141 -12.44522862 C 11.30321740 11.98428675 -13.24371254 H 12.01525469 14.26636509 -10.80522311 C 12.09809279 13.37828602 -11.43642434 C 12.36496897 11.08518181 -13.02669582 H 12.45047188 10.20009127 -13.66179505 C 13.15899430 12.47826086 -11.21809169 C 13.29216088 11.32845831 -12.01757401 C 14.13147147 12.75421874 -10.13096437 H 14.12754931 10.65510098 -11.82391463 H 13.94186603 13.70020100 -9.56365472 O 15.07928124 12.02523219 -9.84538826 41 Lattice="34.7337774 0.0 0.0 0.0 34.7337774 0.0 0.0 0.0 34.7337774" Properties=species:S:1:pos:R:3 dft_energy_ryd=-312.94363773 molecule_idx=411 crystal_idx=357 pbc="F F F" H 15.17550642 17.88513868 -18.45783526 H 15.22719368 15.66334827 -19.91590428 H 15.31215118 20.08169769 -19.65230528 H 15.29251840 17.93989235 -20.93441075 H 16.08799502 20.20271330 -18.05821268 C 16.15211851 19.71917337 -19.04246087 C 16.12100652 18.18917338 -18.94404748 C 16.17436565 16.04047168 -20.34059045 C 16.15509832 17.57510560 -20.35491024 H 16.25802213 15.63557011 -21.35929152 H 16.24458111 15.77846869 -17.65902007 O 16.45224017 18.64407133 -13.82086319 H 16.35497882 18.78223607 -16.47978832 H 16.34560713 16.61637789 -15.60970307 H 16.57861957 13.74425620 -19.04375210 H 16.78091743 19.45824556 -14.25911465 H 17.08480821 20.05053583 -19.52606456 H 17.05819871 17.94554226 -20.87113084 C 17.27003509 17.62618325 -18.08017498 C 17.23954260 16.07114221 -18.06158869 C 17.32699980 15.50892114 -19.48553702 C 17.29007904 18.22289861 -16.63988972 O 17.38237101 14.06382452 -19.49590164 C 17.33552465 17.10744622 -15.54633235 H 17.29996814 16.83269658 -13.39882631 C 17.44988119 17.65474553 -14.11434613 H 18.22173048 17.89849461 -18.57652880 O 18.13745198 20.17864541 -15.46022164 H 18.28724426 15.82026151 -19.92921259 C 18.31045687 15.56050995 -17.14108572 H 18.45806270 18.06951598 -13.94062489 C 18.38593826 16.06607428 -15.89833971 C 18.43511801 19.23275800 -16.52565777 H 18.53140781 19.78629409 -17.47490722 H 18.93887317 15.10749519 -14.03848430 H 18.92964691 20.71840233 -15.29569697 H 19.00013516 14.79374612 -17.49848643 C 19.41229019 15.61709400 -14.89407151 H 19.38607903 18.70552896 -16.32349533 H 19.97405820 16.46660347 -14.47424244 H 20.12310549 14.92062656 -15.35886882 18 Lattice="27.8004636 0.0 0.0 0.0 27.8004636 0.0 0.0 0.0 27.8004636" Properties=species:S:1:pos:R:3 dft_energy_ryd=-409.09680607 molecule_idx=412 crystal_idx=358 pbc="F F F" N 11.84357242 16.24126165 -12.36104873 H 12.23398107 13.20546487 -15.59027932 S 12.37693337 15.81761453 -10.94781014 S 13.01431530 16.45847087 -13.69983885 N 13.11669895 14.99379100 -14.36761088 H 13.03326981 11.62414652 -15.87962435 C 13.19153923 12.70561501 -15.76885002 H 13.62446033 13.10497423 -16.70164566 N 13.86320361 15.35123867 -10.76329917 C 14.04775711 14.09780071 -13.93334513 N 14.08591855 12.92386557 -14.63207667 N 14.42300424 16.87861813 -12.94930858 H 14.65640882 10.93981959 -14.25075133 N 14.96757945 14.23681630 -12.93743430 S 15.03822330 15.60852155 -12.09372895 C 15.12608960 11.92051943 -14.41888832 H 15.77745351 11.84875125 -15.30580127 H 15.72900807 12.19212683 -13.54807521 4 Lattice="10.00383804 0.0 0.0 0.0 10.00383804 0.0 0.0 0.0 10.00383804" Properties=species:S:1:pos:R:3 dft_energy_ryd=-55.33471743 molecule_idx=413 crystal_idx=359 pbc="F F F" O 4.40706000 4.70861080 -3.98726119 H 4.60526600 4.74699793 -6.02066954 C 5.00453619 5.00307975 -5.00879759 H 5.98313782 5.54131153 -4.98327168 11 Lattice="19.626440400000003 0.0 0.0 0.0 19.626440400000003 0.0 0.0 0.0 19.626440400000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-178.32592249 molecule_idx=414 crystal_idx=360 pbc="F F F" H 7.66628777 11.41328098 -10.26416708 O 8.42803646 11.24733429 -10.85834887 H 8.47694852 8.44299817 -10.82136766 C 9.22438504 9.01778732 -10.29581089 N 9.25416901 10.38166880 -10.14712300 N 10.31263707 8.51903953 -9.64406870 C 10.37205543 10.76864487 -9.45290807 H 10.59870515 11.81079272 -9.26961423 O 10.62708046 7.27747012 -9.51317013 C 11.02940838 9.60692737 -9.11360898 H 11.92783431 9.43160343 -8.53736003 27 Lattice="32.51605896 0.0 0.0 0.0 32.51605896 0.0 0.0 0.0 32.51605896" Properties=species:S:1:pos:R:3 dft_energy_ryd=-458.0979483 molecule_idx=415 crystal_idx=361 pbc="F F F" O 15.12889126 19.27191343 -15.36083748 O 15.60524331 19.28426229 -18.59861049 H 15.76161164 14.50501941 -19.57276525 H 15.89733674 20.21835392 -18.67727108 H 15.85330716 17.01780628 -19.63743158 C 15.90760644 15.08722015 -18.66358322 C 15.95030285 16.49065602 -18.68961259 O 15.93655524 12.24428639 -18.46610876 C 16.07208575 18.69931381 -14.82470326 C 16.08216876 12.93523220 -17.47489595 C 16.08848627 14.41596962 -17.46491750 C 16.16157521 17.23154995 -17.53034117 O 16.24768964 12.27811935 -16.24349459 C 16.26076409 15.13833640 -16.25322765 C 16.26600218 16.57698100 -16.25846193 C 16.36962966 17.24077959 -14.99113693 C 16.41552704 12.94236139 -15.01606927 C 16.42586952 14.42305517 -15.03587066 C 16.45349898 18.68952649 -17.70745514 O 16.54565515 12.25632877 -14.01883768 C 16.57098979 16.50608622 -13.82564003 C 16.60714728 15.10164609 -13.84158087 H 16.66154577 17.03771284 -12.88000519 H 16.60995227 20.23673333 -13.85864433 H 16.74392316 14.52593145 -12.92694185 O 16.90841037 19.30379059 -13.92901364 O 17.39741431 19.27021779 -17.18173153 20 Lattice="27.909690480000002 0.0 0.0 0.0 27.909690480000002 0.0 0.0 0.0 27.909690480000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.26351877 molecule_idx=416 crystal_idx=362 pbc="F F F" O 11.36371204 13.05756250 -13.97539522 C 12.17961496 13.01737203 -12.88521099 O 11.84344687 13.41765299 -11.78244654 H 11.92515942 12.64202907 -14.69572150 H 13.33251957 10.79491061 -14.39655640 H 13.24426424 15.07565061 -14.15982672 N 13.56835330 11.78285813 -14.50868060 C 13.59231790 12.47549092 -13.19653486 H 13.86602807 11.80614397 -12.36716030 C 14.27430151 14.70027416 -14.28087703 H 14.32463161 14.26617163 -15.29208616 H 14.33789210 16.73619148 -15.90100518 H 14.57160911 14.13115202 -12.22139805 H 14.47970818 11.83636144 -14.96916577 C 14.58420604 13.65231270 -13.20775498 N 15.08451489 16.80877995 -15.21907470 C 15.22397808 15.89765280 -14.20028616 H 15.60152958 13.25812072 -13.34981845 H 15.61981335 17.67014078 -15.16719361 O 16.05535064 16.04612292 -13.29675818 14 Lattice="23.80188132 0.0 0.0 0.0 23.80188132 0.0 0.0 0.0 23.80188132" Properties=species:S:1:pos:R:3 dft_energy_ryd=-242.72620746 molecule_idx=417 crystal_idx=363 pbc="F F F" H 9.14320348 11.89840437 -12.05181413 O 9.68907405 11.89840431 -9.63660807 C 10.21791031 11.89840435 -11.89003785 N 10.58026772 11.89840434 -10.54880345 H 10.87177036 11.89840436 -13.93518535 C 11.16931007 11.89840435 -12.88863840 C 11.92973504 11.89840434 -10.21939939 H 12.12139336 11.89840433 -9.14957699 C 12.52494253 11.89840436 -12.54289461 C 12.90295703 11.89840435 -11.19629282 O 13.17142229 11.89840437 -14.77460137 N 13.55392814 11.89840437 -13.58998182 H 13.95726008 11.89840435 -10.92837690 O 14.74448644 11.89840436 -13.22544977 36 Lattice="48.82838436 0.0 0.0 0.0 48.82838436 0.0 0.0 0.0 48.82838436" Properties=species:S:1:pos:R:3 dft_energy_ryd=-728.85557899 molecule_idx=418 crystal_idx=364 pbc="F F F" H 20.06474784 22.29909082 20.69728676 O 20.69040796 22.97908240 21.02917644 O 20.83653609 21.41652307 22.68629283 C 21.17742444 22.49258090 22.21785424 H 21.71855875 24.47141919 22.85285075 C 22.17082935 23.46996271 22.81214018 S 22.74018631 22.90990829 24.44456947 H 23.04884974 23.53048719 22.14294614 O 23.33255761 28.06185594 23.63695640 H 23.19475824 27.90913152 26.71416206 S 23.29005911 25.76759808 25.74651631 C 23.83818627 28.33903758 24.71478405 C 23.87149966 27.47085510 25.96336545 H 23.92466853 21.29978761 22.43543505 H 23.98257214 25.52871282 23.42737673 O 24.34255268 19.28425918 23.84574442 H 24.36719488 18.76955007 24.68107117 C 24.41034008 23.63681107 24.43358568 C 24.40300048 25.17743065 24.38005754 H 24.44715638 30.04388703 24.13199314 O 24.47154387 29.52913772 24.96728958 H 24.83095982 23.28549612 25.38618672 H 24.88837074 27.51392183 26.37830882 C 24.94173291 21.34296910 22.84986022 C 24.97591861 20.47438957 24.09803307 S 25.52307611 23.04633359 23.06694366 H 25.61824965 20.90507869 22.09863544 O 25.48188971 20.75148178 25.17580919 H 25.76438047 25.28318973 26.67108764 S 26.07331078 25.90405974 24.36948761 C 26.64239904 25.34358294 26.00191213 H 27.09442993 24.34201946 25.96092287 C 27.63629521 26.32065209 26.59630712 O 27.97754738 27.39654448 26.12784466 O 28.12317310 25.83393146 27.78492156 H 28.74910348 26.51370774 28.11675232 37 Lattice="45.82909044 0.0 0.0 0.0 45.82909044 0.0 0.0 0.0 45.82909044" Properties=species:S:1:pos:R:3 dft_energy_ryd=-389.12706621 molecule_idx=419 crystal_idx=365 pbc="F F F" H 19.09639435 20.52423454 -19.53613277 H 19.32580114 18.40214573 -20.35842031 O 19.82747573 21.01585687 -19.95233322 C 20.16633683 18.79875424 -20.93374388 C 20.51100099 20.15501876 -20.80440340 H 20.63462408 16.89455235 -21.84962126 C 20.88794116 17.95053622 -21.76883011 H 21.16206646 22.74858223 -21.14209246 C 21.57685654 20.67723543 -21.53624946 H 21.84724626 22.62726363 -23.50121095 C 22.01471181 22.10964713 -21.40908047 C 21.97805077 18.44557033 -22.50464314 C 22.30341643 19.82712024 -22.40221346 H 22.74238626 24.86718122 -24.46536850 H 22.75879506 22.20979683 -20.59850425 C 22.62023561 22.61024293 -22.71300535 O 22.68662938 17.58796730 -23.28059811 H 22.57405953 24.62500649 -22.01789446 H 23.38024259 27.81514756 -26.07887972 C 23.27511562 23.97553095 -22.56763017 O 23.27677867 27.24212640 -25.29799188 C 23.43564271 20.35070787 -23.17898623 C 23.65458304 24.65063304 -23.88841758 H 23.44499641 18.13356474 -23.65970218 H 24.27298114 23.96771382 -24.49135891 O 23.67454225 21.69162197 -23.19650809 O 24.21279987 19.61829792 -23.82271178 H 24.16487379 23.85450591 -21.92731589 H 23.86805249 26.57321674 -22.90345090 C 24.41392952 25.95892941 -23.64071568 H 25.11656177 28.61600091 -23.81135216 C 24.60427989 26.80938550 -24.89380361 H 25.03714877 26.18099349 -25.69666710 C 25.51518570 28.00971369 -24.63768302 H 25.58916799 28.64566386 -25.53300350 H 25.40374291 25.73785727 -23.20937784 H 26.52999067 27.67632077 -24.37474228 15 Lattice="18.56285424 0.0 0.0 0.0 18.56285424 0.0 0.0 0.0 18.56285424" Properties=species:S:1:pos:R:3 dft_energy_ryd=-99.12989964 molecule_idx=420 crystal_idx=366 pbc="F F F" H 7.55685894 9.63047636 -8.01392410 H 7.80990332 10.62291516 -9.47879276 H 7.98428678 7.48198482 -9.28538938 H 8.21428058 8.40899331 -10.79782067 C 8.31172920 10.14298703 -8.62591370 C 8.72009707 8.00890790 -9.90749946 H 8.78114246 10.93289690 -8.01908782 C 9.36695823 9.13973638 -9.10849084 H 9.48926850 7.29293715 -10.22705611 O 9.98148121 8.48560177 -7.95792806 H 10.01302427 10.32805208 -10.82233553 H 10.36859468 9.18564161 -7.39935459 C 10.45095759 9.83712037 -9.94071986 H 10.96252104 10.60524479 -9.34059957 H 11.19235154 9.09995977 -10.27854306 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=421 crystal_idx=366 pbc="F F F" H 4.43099250 4.99290487 -4.44487903 O 5.12821028 4.62431807 -5.01546689 H 5.44079722 5.38277707 -5.53965410 11 Lattice="22.029908040000002 0.0 0.0 0.0 22.029908040000002 0.0 0.0 0.0 22.029908040000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-281.5272576 molecule_idx=422 crystal_idx=367 pbc="F F F" O 9.80156799 11.48084328 -9.08606123 S 9.96700854 11.78494256 -11.55901100 H 10.07338198 11.01754038 -13.93985573 C 10.71508506 11.58107751 -13.25147515 N 10.81166197 10.76340741 -8.78880260 H 11.03639763 12.53094189 -13.69573467 O 11.06606629 10.38105746 -7.63163499 C 11.34056128 10.82669586 -11.10188173 C 11.67035602 10.39713014 -9.85193566 S 12.12469214 10.58292184 -12.64250737 H 12.53150816 9.79172869 -9.58938693 22 Lattice="34.564592160000004 0.0 0.0 0.0 34.564592160000004 0.0 0.0 0.0 34.564592160000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-239.30560433 molecule_idx=423 crystal_idx=368 pbc="F F F" H 15.59440275 16.53715672 -13.20306534 H 15.73765845 18.31504451 -13.31837945 H 16.07234149 15.14572788 -15.11263200 C 16.24237100 17.36150929 -13.52771022 C 16.47394062 16.00447189 -15.65396309 C 16.59779053 17.23549430 -14.98572035 H 16.76092937 14.91848372 -17.50990593 C 16.85288314 15.87052191 -16.98709466 C 17.09435922 18.33928415 -15.69998943 H 17.15541057 17.33213798 -12.91155715 H 17.17867849 19.30647680 -15.20158571 C 17.37161381 16.97191544 -17.69253954 C 17.48238293 18.21068669 -17.03292333 N 17.54792952 16.93042858 -22.89282530 O 17.58743460 15.72863688 -19.72151598 H 17.75844039 18.82068609 -19.83376796 C 17.78236575 16.78204967 -19.11125480 H 17.86549988 19.08380818 -17.56005596 N 18.17117654 17.27439332 -21.99003891 C 18.46858282 17.97231097 -19.81052210 N 18.98782962 17.67281586 -21.14470666 H 19.32868335 18.29866403 -19.21095102 34 Lattice="33.1924824 0.0 0.0 0.0 33.1924824 0.0 0.0 0.0 33.1924824" Properties=species:S:1:pos:R:3 dft_energy_ryd=-326.68324271 molecule_idx=424 crystal_idx=369 pbc="F F F" H 12.69424648 14.11368997 -16.69545956 H 13.38370883 15.91688661 -18.31167611 H 13.34012597 15.51280087 -15.80174381 C 13.59833845 14.70915176 -16.50700233 H 13.93635965 17.91593325 -19.18464634 C 14.13620097 15.28316244 -17.82101929 H 14.35540815 14.05832733 -16.04980506 H 14.41931747 14.47241671 -18.50548803 H 14.20589149 17.60631755 -16.67148097 H 14.57857724 19.37773722 -18.40180440 C 14.79835202 18.32794833 -18.64152403 C 15.07054386 17.54863003 -17.35207958 N 15.32581797 16.11811980 -17.59649796 H 15.68202676 18.28603569 -19.29070578 H 15.93299914 17.97401702 -16.82373703 H 16.59700164 15.80286994 -15.21660547 C 16.56260953 15.56951574 -17.57538713 S 16.91299572 13.94180272 -17.71863567 H 17.56194665 16.91120106 -14.22373172 C 17.62246442 16.11069330 -14.97949738 C 17.72783859 16.51569260 -17.43315413 H 17.97859731 14.53912655 -13.52533785 N 18.22492150 16.70021682 -16.18789647 H 18.27319608 19.14433879 -14.96346617 C 18.42777009 14.91879712 -14.45390163 S 18.30782488 17.22502938 -18.83079550 H 18.43113339 14.11760503 -15.20454851 H 18.48739756 19.37930078 -16.72601294 C 18.97252660 19.03100195 -15.80438119 C 19.39252315 17.56752831 -15.97001201 H 19.46503799 15.20926487 -14.23535923 H 19.84950609 19.66413388 -15.60917619 H 19.91226814 17.19786030 -15.07522505 H 20.05818814 17.45650820 -16.83586758 38 Lattice="45.3111624 0.0 0.0 0.0 45.3111624 0.0 0.0 0.0 45.3111624" Properties=species:S:1:pos:R:3 dft_energy_ryd=-929.86967692 molecule_idx=425 crystal_idx=370 pbc="F F F" O 19.04025575 19.61707309 22.53421979 O 19.17620852 24.17960602 26.11702462 H 19.91358709 21.06255798 20.77061893 O 20.14535931 22.21190487 26.35083197 N 20.07090897 23.35583257 25.87397396 N 20.18944087 19.55712414 22.99561569 H 20.22136988 25.67049548 24.48743542 O 20.51025558 19.01543012 24.06536050 O 20.45264165 22.70378114 19.04004683 C 20.94755891 20.93901629 21.08533214 C 21.04812527 24.99154318 24.29063619 C 21.14102014 23.76426096 24.93014945 O 21.00653832 27.41448912 23.05695955 C 21.27637576 20.19205284 22.20825436 N 21.61191991 22.28532875 19.14958502 N 21.89269748 26.63481666 22.68975461 C 21.97974969 21.53033594 20.35885217 C 22.03743794 25.34059862 23.37112506 C 22.21708363 22.90070050 24.69327853 H 22.25607589 21.94656857 25.21622126 O 22.52109949 22.44796551 18.30868998 O 22.70250816 26.86126587 21.76162425 C 22.60631271 20.02088867 22.60919428 H 22.82429888 19.40350622 23.47858936 C 23.14252538 24.49553951 23.08790344 C 23.20706440 23.27476168 23.79487339 C 23.33466292 21.43041451 20.75227033 C 23.61856495 20.64094362 21.88803844 H 24.04045463 22.60197913 23.61197818 S 24.35644894 24.95840582 21.89024399 S 24.61294767 22.28999388 19.87410621 H 24.65294704 20.51266562 22.20268708 C 25.57172621 23.66673658 22.08616592 C 25.72416985 22.61013946 21.22732161 S 26.80750261 23.89595573 23.29846649 S 27.14465633 21.61236315 21.42029395 C 27.85735353 22.50989617 22.82026074 O 28.90326147 22.21617784 23.36513189 13 Lattice="23.60639484 0.0 0.0 0.0 23.60639484 0.0 0.0 0.0 23.60639484" Properties=species:S:1:pos:R:3 dft_energy_ryd=-315.48518482 molecule_idx=426 crystal_idx=371 pbc="F F F" O 9.88920868 10.07501264 -12.83053147 N 10.66964657 10.87730717 -13.35393224 N 10.90577831 13.13992537 -12.52459259 O 10.98550149 10.94742876 -14.54473289 C 11.27353944 11.86479656 -12.44088593 H 11.46751424 14.73458972 -11.37004513 N 11.59466640 13.73696199 -11.51588991 C 12.18796364 11.64350071 -11.38371812 C 12.37635455 12.89237518 -10.80313990 O 12.71911510 9.44575968 -11.75131119 N 12.84706342 10.42017460 -10.99310289 H 13.00190178 13.19385556 -9.97116680 O 13.49708063 10.44364630 -9.93228531 12 Lattice="21.84013692 0.0 0.0 0.0 21.84013692 0.0 0.0 0.0 21.84013692" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.43576065 molecule_idx=427 crystal_idx=372 pbc="F F F" H 9.50319069 11.90112234 -9.31447860 N 10.09814125 12.11847584 -11.27599625 N 10.09630019 11.52390070 -10.04799279 H 10.51577168 9.60792514 -8.21059470 O 10.83400380 12.64767557 -13.82881516 C 10.96733770 10.46286635 -10.02108918 C 10.98754995 11.35992915 -11.91055526 N 11.25087418 9.71624955 -8.90252561 N 11.33341300 11.63658886 -13.31453385 N 11.55045325 10.33323355 -11.21334696 H 11.77063311 8.86466481 -9.10019677 O 12.09891280 10.83394967 -13.86645646 22 Lattice="34.33613652 0.0 0.0 0.0 34.33613652 0.0 0.0 0.0 34.33613652" Properties=species:S:1:pos:R:3 dft_energy_ryd=-316.94749425 molecule_idx=428 crystal_idx=373 pbc="F F F" H 13.37361126 15.28646698 -15.29757181 H 13.79498731 17.37966405 -14.00408150 C 14.22987164 15.91679150 -15.53882989 C 14.46812001 17.09048151 -14.81125724 H 14.92554163 14.64371964 -17.15701271 C 15.08688320 15.55341993 -16.57872252 C 15.57220972 17.88875617 -15.11478839 H 15.78817183 18.79894419 -14.55468334 C 16.19008684 16.35414303 -16.90540071 C 16.44118590 17.53497368 -16.15674253 O 16.84726966 14.88964785 -18.70305548 C 17.06466162 15.91753388 -18.04926978 C 17.61819767 18.43093620 -16.43033377 O 17.85914165 19.44349774 -15.76122726 C 18.19100771 16.82733344 -18.31301856 C 18.44960088 17.98700903 -17.56127614 N 19.13556868 16.70925185 -19.28331089 N 19.55738411 18.59787323 -18.05823521 N 19.88453009 17.78512319 -19.05895524 H 20.90285796 17.61345306 -20.72104610 N 21.05015589 17.99512662 -19.78269716 H 21.21763188 19.00453041 -19.80716102 13 Lattice="25.44774624 0.0 0.0 0.0 25.44774624 0.0 0.0 0.0 25.44774624" Properties=species:S:1:pos:R:3 dft_energy_ryd=-291.96805003 molecule_idx=429 crystal_idx=374 pbc="F F F" H 10.01332324 12.67320011 -11.66952813 O 10.41143140 11.81565583 -11.42797134 H 10.71213545 11.48868353 -13.48307476 C 11.19467399 11.35482403 -12.50439155 H 11.43386032 10.30219166 -12.31552256 N 12.49276715 12.06011954 -12.59297767 N 12.64344461 13.20925399 -13.24809808 N 13.61023707 11.63232796 -11.95935565 C 13.92825839 13.46867634 -12.98491127 O 13.98363349 15.36190139 -14.30862667 N 14.53609323 12.53231578 -12.20920297 N 14.62507575 14.65145439 -13.52355907 O 15.78927675 14.82360625 -13.14699111 19 Lattice="25.482303 0.0 0.0 0.0 25.482303 0.0 0.0 0.0 25.482303" Properties=species:S:1:pos:R:3 dft_energy_ryd=-199.46008372 molecule_idx=430 crystal_idx=375 pbc="F F F" H 10.14526965 13.02625830 -11.31251696 H 10.34290709 13.17179615 -13.09204153 C 10.81361177 12.82296428 -12.16135903 O 10.93624309 11.36084487 -12.28081831 H 11.96884442 11.99883526 -14.39751005 C 12.21190130 13.36037870 -11.93189279 C 12.20721180 10.94441918 -11.97038776 H 12.33663126 14.21535027 -11.26636897 H 12.66357053 13.52072330 -15.01150251 S 12.59646730 9.35972564 -11.85717228 C 12.86080195 12.63787975 -14.38468003 C 13.09091605 12.11662655 -11.78599388 C 13.25170907 13.07565274 -12.98581070 H 13.68434472 12.07305148 -14.84438322 H 13.91808424 12.02770695 -11.08487789 H 14.40754121 14.80734242 -13.57162244 C 14.51291124 13.92127450 -12.92752038 H 14.71920591 14.26285896 -11.90310565 H 15.38232487 13.34680833 -13.28093318 19 Lattice="25.482303 0.0 0.0 0.0 25.482303 0.0 0.0 0.0 25.482303" Properties=species:S:1:pos:R:3 dft_energy_ryd=-199.46008372 molecule_idx=431 crystal_idx=375 pbc="F F F" H 10.09667486 12.13219142 -12.19806656 H 10.75979382 11.21614079 -13.57589409 C 10.96608849 11.55772525 -12.55147936 H 11.07145852 10.67165733 -11.90737730 H 11.56091549 13.45129280 -14.39412185 H 11.79465501 13.40594827 -10.63461652 C 12.22729066 12.40334701 -12.49318904 C 12.38808368 13.36237320 -13.69300586 C 12.61819778 12.84112000 -11.09431971 S 12.88253243 16.11927411 -13.62182746 H 12.81542920 11.95827645 -10.46749723 H 13.14236847 11.26364948 -14.21263077 C 13.27178793 14.53458057 -13.50861198 C 13.26709843 12.11862105 -13.54710695 H 13.51015531 13.48016449 -11.08148969 O 14.54275664 14.11815488 -13.19818143 C 14.66538796 12.65603547 -13.31764071 H 15.13609264 12.30720360 -12.38695821 H 15.33373008 12.45274145 -14.16648278 18 Lattice="28.65554496 0.0 0.0 0.0 28.65554496 0.0 0.0 0.0 28.65554496" Properties=species:S:1:pos:R:3 dft_energy_ryd=-359.88165814 molecule_idx=432 crystal_idx=376 pbc="F F F" O 11.82347877 11.29257201 -12.66291266 O 11.91506091 13.60406137 -13.58134111 S 12.50968171 12.56755395 -12.70660342 H 13.01494209 14.04419993 -14.92170447 O 13.13995324 13.08059366 -11.49109348 H 13.51919767 16.45801725 -15.19427824 O 13.97069428 12.07186956 -13.69792244 N 13.95887008 14.38586751 -15.20848312 C 14.16082958 15.74825437 -15.73785520 H 13.93098437 15.79609334 -16.80848068 N 14.98813734 13.00057247 -13.58529203 C 14.93316199 14.11790738 -14.32621032 C 15.65719282 15.99707992 -15.44624586 H 15.87237260 17.03776277 -15.17771573 H 15.44445702 13.02302155 -12.66973811 N 15.89131256 15.09291126 -14.29474811 H 16.28255690 15.69907966 -16.30245552 H 16.84317844 14.83864438 -14.04298180 17 Lattice="24.315840360000003 0.0 0.0 0.0 24.315840360000003 0.0 0.0 0.0 24.315840360000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-347.63351635 molecule_idx=433 crystal_idx=377 pbc="F F F" H 10.15746140 -11.58543805 13.44744460 N 9.49949482 -12.40677442 9.97131730 N 10.60136255 -12.32133268 9.27548094 O 11.10841804 -11.56814135 13.69069832 N 9.77030063 -12.41484058 11.31474145 H 11.03090162 -14.13704433 13.14763326 N 11.61728762 -12.28145348 10.17525046 C 11.09321780 -12.33224512 11.41552070 H 12.60139753 -12.13254674 9.93121845 C 11.80504190 -12.37702510 12.74890528 O 11.92243162 -13.73561647 13.19552755 C 13.22103052 -11.86355021 12.68358337 N 13.92572725 -11.55482475 11.59995238 N 14.00199927 -11.65793886 13.76415858 N 15.15541946 -11.15094994 12.05060004 H 13.78797063 -11.78692034 14.75070355 N 15.21454762 -11.20736791 13.35127403 6 Lattice="10.00256796 0.0 0.0 0.0 10.00256796 0.0 0.0 0.0 10.00256796" Properties=species:S:1:pos:R:3 dft_energy_ryd=-57.76724397 molecule_idx=434 crystal_idx=378 pbc="F F F" H 3.90964489 5.54725929 -4.92253339 H 4.33718907 3.81086845 -4.99238815 C 4.73319855 4.81981353 -4.81993352 H 5.13077853 4.87239854 -3.79159920 O 5.76124426 5.02981716 -5.80782252 H 6.12794471 5.91984304 -5.66572323 21 Lattice="28.14465528 0.0 0.0 0.0 28.14465528 0.0 0.0 0.0 28.14465528" Properties=species:S:1:pos:R:3 dft_energy_ryd=-170.81462266 molecule_idx=435 crystal_idx=378 pbc="F F F" H 9.43742015 13.89386239 -14.68324621 C 10.51397946 13.87790061 -14.53435443 H 10.92933323 15.96041975 -14.85738011 N 11.22822587 12.80640076 -14.24553214 N 11.27157712 15.03204742 -14.63599764 C 12.54041822 13.27550752 -14.14896111 C 12.58987938 14.67130468 -14.38933229 H 13.70785501 11.51293937 -13.67730462 C 13.72789171 12.58701028 -13.86344259 C 13.78346682 15.39674214 -14.34778508 H 13.80910641 16.47285001 -14.53054817 C 14.93242464 13.29190294 -13.81763781 C 14.96152480 14.69993954 -14.05862229 H 16.04623329 11.48285333 -13.42571558 H 16.13755515 16.51455764 -14.16499308 C 16.21734186 12.56448117 -13.50037278 C 16.27666272 15.43812900 -14.00185203 H 16.64721928 12.90921618 -12.54566010 H 16.77308987 15.29974208 -13.02859743 H 16.97868100 15.06435699 -14.76423992 H 16.98341023 12.74113234 -14.27172074 20 Lattice="24.396278759999998 0.0 0.0 0.0 24.396278759999998 0.0 0.0 0.0 24.396278759999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-304.02653436 molecule_idx=436 crystal_idx=379 pbc="F F F" H 9.05501722 13.10704075 -12.37286544 H 9.66396466 11.01590262 -11.41650058 C 10.12408567 12.88420432 -12.28369625 N 10.28778948 11.81442676 -11.32293602 O 10.53813195 12.55186584 -13.63143349 H 10.67629823 13.76541212 -11.93060033 C 11.49785834 11.47053454 -10.75911189 O 11.77278013 10.35909521 -10.32094750 C 11.91456765 12.69421078 -13.88273198 H 12.02779657 12.73415411 -14.97781816 H 12.31849008 13.60428495 -13.40248601 O 12.33945961 12.57277347 -10.69506324 O 12.61772381 11.53091563 -13.37835501 C 13.75501638 12.27908720 -10.80035914 H 13.91155709 11.20270022 -10.62486583 C 13.99378465 11.76000397 -13.12487066 O 14.24387329 12.69460421 -12.06208295 H 14.26089483 12.90028849 -10.05446569 H 14.40316356 10.76942772 -12.87168971 H 14.50747746 12.19879767 -13.99685071 30 Lattice="33.6150486 0.0 0.0 0.0 33.6150486 0.0 0.0 0.0 33.6150486" Properties=species:S:1:pos:R:3 dft_energy_ryd=-716.6164123 molecule_idx=437 crystal_idx=380 pbc="F F F" O 13.23209086 15.57807590 -18.37182113 O 13.43784502 17.69432018 -18.96162488 N 13.77569776 16.68063272 -18.35380232 H 14.79623237 14.81418483 -16.90619049 N 14.90537351 16.81968308 -17.45389935 H 15.19065375 18.80629342 -18.00525877 C 15.55577675 15.58215943 -17.06599216 C 15.78993907 17.94072382 -17.71417252 H 16.18243853 15.20772432 -14.94315021 N 16.36224994 17.23646371 -15.41303056 O 16.47359794 15.09900433 -18.07144307 C 16.45187880 15.83924886 -15.79288749 H 16.58679835 19.21829607 -16.04434832 C 16.68955375 18.20577647 -16.44218340 O 16.72960163 17.67112815 -18.77707870 N 16.75835333 17.56550923 -14.06317951 O 16.77430512 16.63049792 -13.26436243 O 16.97928388 18.75488099 -13.84249205 C 17.75927185 15.63095353 -17.71605848 N 17.81668537 15.49135073 -16.25810144 C 17.91219715 17.16506287 -18.13786123 N 18.06811855 18.00502348 -16.94902607 O 17.84357631 13.75622896 -14.75796449 N 18.32246929 14.19498864 -15.80114958 H 18.53342167 15.02543174 -18.19476405 O 18.54954603 20.19146883 -16.47112755 H 18.75773180 17.29162696 -18.81958566 N 18.85779890 19.21649760 -17.15312834 O 19.23942801 13.72011349 -16.46783099 O 19.80783343 19.10639846 -17.92623346 42 Lattice="38.44542744 0.0 0.0 0.0 38.44542744 0.0 0.0 0.0 38.44542744" Properties=species:S:1:pos:R:3 dft_energy_ryd=-563.01467316 molecule_idx=438 crystal_idx=381 pbc="F F F" H 15.78407001 20.34190609 -22.66352949 S 15.93815635 19.56902040 -19.84692773 H 15.96974599 21.80351656 -21.66092135 H 16.37298627 20.99417916 -17.17383517 H 16.42667252 17.83799132 -22.34299868 H 16.49918245 19.79508288 -15.86458075 C 16.50775061 20.95947531 -22.11358359 S 16.92773932 18.37230828 -18.52074450 C 17.07807333 20.40867278 -16.56828883 H 17.24339594 21.35859133 -22.82729332 C 17.24389582 20.14434172 -21.04821085 H 17.29393110 18.73683154 -23.61467764 C 17.42074757 18.15698242 -22.68908161 H 17.56125010 17.20795401 -15.95957498 H 17.71408025 21.10253023 -15.99821683 H 17.90255691 20.80371628 -20.46494538 C 17.94244736 19.54311798 -17.47710263 H 18.01291709 17.26194714 -22.92070746 H 18.04656628 18.46241404 -14.79441461 C 18.08586398 18.98333023 -21.58654090 H 18.34828696 18.33160328 -20.74098125 C 18.40654665 17.81629490 -15.60672822 H 18.49089875 20.17103032 -18.19724277 C 18.96886614 18.64474657 -16.76840798 H 19.17175435 17.14248742 -15.19823961 H 19.41679246 17.97315974 -17.51581048 S 19.70604737 19.59860705 -22.26649565 S 20.38982664 19.60287806 -16.03503106 S 20.61600927 20.47401544 -20.66294512 H 20.70264543 18.42937773 -19.34253583 S 21.13260395 20.80329448 -17.50130700 C 21.48301251 19.09220864 -19.74903855 H 21.87995603 18.01652194 -21.59270683 C 22.24358572 19.75579435 -18.57944569 H 22.40763494 17.98390242 -17.32416852 C 22.41634328 18.32387464 -20.68462527 H 22.80329037 17.42044069 -20.19369713 H 22.91902826 20.52371223 -18.99863685 C 23.05854285 18.75353313 -17.76233492 H 23.26550477 18.95626741 -20.98377800 H 23.57845893 19.26270192 -16.94073336 H 23.80373038 18.26103311 -18.40032917 16 Lattice="25.823901600000003 0.0 0.0 0.0 25.823901600000003 0.0 0.0 0.0 25.823901600000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-348.60608243 molecule_idx=439 crystal_idx=382 pbc="F F F" S 10.47715269 13.84753339 -11.66085753 S 10.48260045 12.68999244 -14.42031151 C 11.28193392 13.32444311 -12.99299935 C 12.04829642 12.38038361 -15.29931340 H 12.09974490 12.95317335 -16.23501717 H 12.16838156 11.31339745 -15.53048403 N 12.66731149 13.31663357 -13.16658813 C 13.17510760 12.81650699 -14.37343166 H 13.13791532 14.52442885 -11.52864156 O 13.37985033 11.38985018 -11.28297565 C 13.57389261 13.69166686 -12.09646396 C 13.81850955 12.51887530 -11.14956837 O 14.37103118 12.75264500 -14.63986313 H 14.52882875 14.00208378 -12.54270790 O 14.62114134 12.91825017 -10.11581315 H 14.74170799 12.13354206 -9.53836969 15 Lattice="24.415859160000004 0.0 0.0 0.0 24.415859160000004 0.0 0.0 0.0 24.415859160000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-235.02454054 molecule_idx=440 crystal_idx=383 pbc="F F F" S 9.30331811 9.92637084 -12.07667864 H 9.43748997 12.29897180 -10.60010369 N 10.11446434 12.37361076 -11.35017424 C 10.27924035 11.27186043 -12.13160626 H 10.86171385 13.05964153 -11.27715349 N 11.30351787 11.36133529 -13.07688496 H 11.61041405 10.45006164 -13.41992060 H 12.32568946 13.01991037 -13.70926736 N 12.29547894 12.33197167 -12.95874636 C 13.41716320 12.12324704 -12.14886945 O 13.50170090 11.14854966 -11.40399851 H 14.30511477 13.92399849 -11.39933315 H 14.41439396 13.79060581 -13.17490744 C 14.45873275 13.22468831 -12.23427132 H 15.45095018 12.77455907 -12.11746712 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=441 crystal_idx=383 pbc="F F F" H 4.67379761 4.54894840 -5.56761912 H 4.96100491 5.59999257 -4.47993513 O 5.36519748 4.85105903 -4.95244576 40 Lattice="53.57604924 0.0 0.0 0.0 53.57604924 0.0 0.0 0.0 53.57604924" Properties=species:S:1:pos:R:3 dft_energy_ryd=-406.2616753 molecule_idx=442 crystal_idx=384 pbc="F F F" H 23.82408339 26.55612730 28.47531208 H 24.50629148 31.37197973 32.01184725 H 24.58888017 28.88442842 28.34921179 C 24.82372744 26.21805388 28.79478624 H 24.78340451 25.13721563 28.97368436 H 25.06579829 26.73315773 29.73566530 H 25.37534436 32.75605252 31.29727921 C 25.49081078 31.84647367 31.90131169 H 25.74496706 29.91685392 27.48925758 H 25.85256691 32.13212598 32.89889894 C 25.65757260 29.02534264 28.12468473 C 25.85292807 26.51398459 27.73648105 H 26.09888887 22.21034756 22.47198517 O 26.36072353 24.96361935 23.56768291 C 26.23295217 27.83120411 27.40977680 O 25.91575897 30.49360008 29.96274089 N 26.40603172 25.46817302 27.09367345 C 26.47275851 30.88294443 31.26242534 C 26.36463667 29.30997318 29.44636602 H 26.62505851 29.97785126 31.86478186 H 26.92965614 23.57706853 21.69010040 C 27.19120785 24.24476938 24.10860035 C 27.08111118 22.67213675 22.29278965 N 27.15009477 28.08732826 26.46090790 O 27.64001716 23.06149565 23.59164776 C 27.32310056 25.72408755 26.14454007 O 27.19418293 28.59096926 29.98783418 H 27.45451314 31.34629875 31.08459196 C 27.70350719 27.04163971 25.81830462 C 27.89900551 24.52998493 25.42990794 H 27.69771314 21.42109890 20.65619324 H 27.81228998 23.63861575 26.06567928 C 28.06071870 21.70661600 21.65331908 H 28.17522966 20.79709380 22.25770241 H 28.49259092 26.82395078 23.81981740 H 28.77345855 28.41951373 24.58303501 C 28.73374871 27.33853961 24.76124848 H 28.96754717 24.67156012 25.20500962 H 29.04609545 22.17918570 21.54190950 H 29.73328210 27.00079256 25.08126332 6 Lattice="16.3665684 0.0 0.0 0.0 16.3665684 0.0 0.0 0.0 16.3665684" Properties=species:S:1:pos:R:3 dft_energy_ryd=-84.82018656 molecule_idx=443 crystal_idx=385 pbc="F F F" O 6.86592948 7.14615071 -7.88250437 H 7.75031890 8.69164174 -6.83808416 C 7.70640022 8.03452380 -7.73767637 H 8.73948707 7.80307085 -9.51104892 N 8.68282551 8.33410719 -8.64625383 H 9.34647864 9.08194557 -8.47587215 34 Lattice="50.9180364 0.0 0.0 0.0 50.9180364 0.0 0.0 0.0 50.9180364" Properties=species:S:1:pos:R:3 dft_energy_ryd=-536.25109662 molecule_idx=444 crystal_idx=386 pbc="F F F" H 20.75882270 21.08044523 29.12854602 H 21.25540236 21.85802932 26.79512672 C 21.60452892 21.74168564 28.94116127 C 21.87016125 22.17284873 27.63829316 H 22.20069398 21.83442028 31.02110373 C 22.41577684 22.16361215 30.00440587 O 22.51340543 23.17708902 25.05122518 C 22.94780097 23.03459723 27.39831502 C 23.21015351 23.52355118 26.02128624 C 23.50223523 23.01047864 29.76703210 C 23.76952343 23.45004688 28.46471478 H 24.15213048 23.34579621 30.57502278 C 24.33504602 24.47606247 25.79885043 S 24.39533855 24.93120280 24.09160877 C 24.91712634 24.35826847 28.21139036 C 25.13665790 24.87029987 26.82891518 O 25.21306592 26.19783276 21.79528617 O 25.69628278 24.71151426 29.11406487 C 25.77269498 26.03904891 24.08043806 C 25.99222260 26.55107958 22.69796085 S 26.51401123 25.97814397 26.81774233 C 26.57430450 26.43328539 25.11049990 H 26.75721364 27.56354918 20.33432624 C 27.13982371 27.45930083 22.44463522 C 27.40711034 27.89886875 21.14231543 C 27.69918343 27.38579018 24.88804137 C 27.96155174 27.87475283 23.51103457 O 28.39596251 27.73226601 25.85814334 C 28.49356735 28.74573540 20.90494001 H 28.70864853 29.07492796 19.88824269 C 29.03918549 28.73649925 23.27105216 C 29.30481861 29.16766549 21.96818396 H 29.65394736 29.05132090 24.11421911 H 30.15052261 29.82890540 21.78079735 30 Lattice="42.807411359999996 0.0 0.0 0.0 42.807411359999996 0.0 0.0 0.0 42.807411359999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-266.08124844 molecule_idx=445 crystal_idx=387 pbc="F F F" H 16.57704154 19.76481439 -24.10334972 H 16.95556306 22.08584137 -24.67399837 C 17.60604250 19.97686257 -24.42932976 H 17.87519725 19.22136042 -25.18723929 C 17.77631770 21.42054316 -24.99009874 H 17.84667610 21.44488227 -26.08540712 N 18.53875489 19.86523471 -23.29028361 N 19.05627278 21.82183787 -24.36897987 H 19.19327374 22.81207990 -24.17981764 C 19.29038251 20.92497761 -23.31556703 H 19.92383141 19.39678640 -21.23212275 C 20.37286086 21.17605685 -22.34432813 C 20.57621170 20.26760259 -21.29100893 H 21.08479877 23.01301635 -23.25914644 C 21.20842023 22.30663784 -22.43770804 C 21.58463405 20.48592076 -20.35524514 H 21.70771093 19.77971656 -19.53356136 C 22.21689252 22.52492187 -21.50199252 C 22.42040660 21.61631871 -20.44876426 H 22.86896921 23.39595494 -21.56074133 C 23.50253540 21.86749506 -19.47726231 H 23.59869958 19.98070222 -18.61223697 N 23.73601056 20.97097887 -18.42343016 N 24.25435068 22.92705716 -19.50263874 H 24.94550592 21.34778530 -16.70684831 C 25.01595495 21.37212696 -17.80212090 H 24.91694423 23.57139808 -17.60552491 C 25.18655045 22.81572099 -18.36309445 H 25.83655546 20.70668407 -18.11833323 H 26.21561560 23.02766529 -18.68880129 12 Lattice="18.628157520000002 0.0 0.0 0.0 18.628157520000002 0.0 0.0 0.0 18.628157520000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-166.22549394 molecule_idx=446 crystal_idx=388 pbc="F F F" H 7.73676328 7.34923491 -10.36326239 N 7.73741875 9.92609608 -10.62590804 O 8.25618579 11.21896061 -10.47319222 N 8.30245114 7.81330941 -9.65628278 C 8.50483923 9.16843303 -9.86028894 H 9.13646088 7.29136489 -9.40151545 N 9.34431053 11.22561567 -9.61948044 C 9.51170154 9.97738456 -9.23218538 H 10.16534661 9.05656714 -7.40724084 C 10.59147260 9.53110510 -8.30451506 H 11.24471161 8.79167006 -8.79486783 H 11.20397521 10.38589578 -7.99689789 31 Lattice="28.64353212 0.0 0.0 0.0 28.64353212 0.0 0.0 0.0 28.64353212" Properties=species:S:1:pos:R:3 dft_energy_ryd=-263.73057506 molecule_idx=447 crystal_idx=389 pbc="F F F" H 10.81076367 13.12122454 -14.84064030 H 11.05868392 14.53690604 -15.90543465 H 11.37776770 14.53138213 -12.87379987 C 11.54623956 13.67227960 -15.43580605 H 11.68619747 15.98453908 -13.86918266 H 11.92243164 13.00346558 -16.22095833 C 12.14348505 15.08343240 -13.43562155 C 12.69553452 14.19156854 -14.56231202 N 12.75316325 11.81198442 -13.78475245 H 12.93850480 15.38550660 -12.74143631 H 13.09627312 15.69401990 -16.01485961 N 13.37800947 13.03128504 -13.93214929 N 13.51764704 11.09439705 -13.01623272 C 13.69036920 14.94478920 -15.47122882 H 14.06569872 14.23590043 -16.22520559 H 14.48575852 16.33873790 -14.00673168 C 14.53020200 12.98456300 -13.20939150 N 14.63915617 11.77586235 -12.64362736 C 14.85969590 15.66908748 -14.79579581 H 15.34458567 16.30709204 -15.55089255 N 15.41880992 14.02702294 -13.01746995 H 15.83504814 13.09187035 -15.58061090 C 15.96296714 14.78247896 -14.18531155 H 16.16922723 13.69804532 -12.40613272 C 16.56938633 13.83019508 -15.23282496 H 16.65934589 16.36351197 -12.85650256 H 16.93020697 14.39827065 -16.10291086 C 17.06454360 15.68871802 -13.62258354 H 17.41624338 13.28228232 -14.79625010 H 17.50398160 16.29135286 -14.42804556 H 17.86645016 15.08460578 -13.17167577 9 Lattice="15.77603412 0.0 0.0 0.0 15.77603412 0.0 0.0 0.0 15.77603412" Properties=species:S:1:pos:R:3 dft_energy_ryd=-101.97742366 molecule_idx=448 crystal_idx=390 pbc="F F F" H 6.28055167 8.65387354 -7.55844693 H 6.93645466 6.95869151 -9.26123359 N 7.25783821 8.89753512 -7.71208529 H 7.58382389 9.62757423 -7.08490878 N 7.55180499 6.71910800 -8.48624887 C 8.13766130 7.81007759 -7.83638182 H 8.23904048 6.00586649 -8.72111370 N 9.36555081 7.74131385 -7.43853291 H 9.62101029 8.55969594 -6.87478440 30 Lattice="38.96594856 0.0 0.0 0.0 38.96594856 0.0 0.0 0.0 38.96594856" Properties=species:S:1:pos:R:3 dft_energy_ryd=-326.59188721 molecule_idx=449 crystal_idx=391 pbc="F F F" H 15.50848134 20.44297590 -17.62898075 H 16.15347977 21.22980724 -19.10019844 C 16.42579796 20.75305612 -18.14929368 H 16.78447809 18.80835459 -19.00200773 H 16.77517733 18.50373718 -16.53650497 H 16.94284530 21.50465543 -17.53764234 C 17.33332778 19.53886522 -18.38230672 C 17.68657862 18.84698255 -17.04743775 H 18.16760472 16.55880813 -20.57149434 H 18.21409669 19.55085036 -16.38735216 H 18.34312394 17.97898167 -17.20591201 C 18.59399474 19.89322745 -19.12466343 H 18.71718918 16.46417347 -18.86597230 C 19.04776418 16.53500438 -19.91153451 N 19.05573431 21.15480905 -19.22723506 C 19.52918758 19.03112934 -19.75729212 H 19.67333265 15.67349466 -20.16540347 N 19.85170500 17.73347269 -20.09636238 N 20.24812486 21.11816768 -19.89783256 H 20.31453540 23.07200255 -20.65003396 C 20.57141429 19.83391029 -20.23269771 C 20.98010425 22.34952120 -20.15962678 N 21.02699900 17.66866640 -20.74843433 H 21.34881101 22.77879465 -19.21714394 C 21.50184199 18.94069757 -20.84268575 H 21.82558039 22.10217784 -20.81132455 C 22.78538892 19.26295924 -21.45853399 O 23.21444521 20.41451471 -21.58805512 O 23.49400769 18.16638923 -21.87879314 H 24.32389759 18.52886299 -22.25629362 17 Lattice="25.51659516 0.0 0.0 0.0 25.51659516 0.0 0.0 0.0 25.51659516" Properties=species:S:1:pos:R:3 dft_energy_ryd=-293.50101303 molecule_idx=450 crystal_idx=392 pbc="F F F" H 10.88981138 15.09063512 -12.49217082 O 11.08722720 14.18690822 -14.75188104 H 11.66100921 10.70726669 -12.34741823 C 11.95492285 14.88127782 -12.35277069 N 11.89629487 13.37714119 -14.29768701 H 12.20299844 14.82910701 -11.28766142 H 12.56058265 15.66321407 -12.83282090 H 12.68101569 10.28857714 -13.75551615 N 12.25127684 13.55202241 -12.91561102 C 12.67881044 10.45678350 -12.67273416 O 12.39624723 12.40647086 -14.87757337 H 13.04259366 9.57258817 -12.13982373 C 13.41056346 12.90189243 -12.47654131 N 13.56845324 11.55991202 -12.33779556 N 14.48797679 13.52150402 -11.99149272 N 14.78801504 11.34868552 -11.77732920 N 15.31459988 12.52841274 -11.56557144 17 Lattice="25.51659516 0.0 0.0 0.0 25.51659516 0.0 0.0 0.0 25.51659516" Properties=species:S:1:pos:R:3 dft_energy_ryd=-293.50101303 molecule_idx=451 crystal_idx=392 pbc="F F F" H 10.88981138 10.42376475 -12.49217082 O 11.08722720 11.32749165 -14.75188104 H 11.66100921 14.80713318 -12.34741823 C 11.95492285 10.63312205 -12.35277069 N 11.89629487 12.13725868 -14.29768701 H 12.20299844 10.68529286 -11.28766142 H 12.56058265 9.85118580 -12.83282090 H 12.68101569 15.22582273 -13.75551615 N 12.25127684 11.96237746 -12.91561102 C 12.67881044 15.05761637 -12.67273416 O 12.39624723 13.10792901 -14.87757337 H 13.04259366 15.94181170 -12.13982373 C 13.41056346 12.61250744 -12.47654131 N 13.56845324 13.95448785 -12.33779556 N 14.48797679 11.99289585 -11.99149272 N 14.78801504 14.16571435 -11.77732920 N 15.31459988 12.98598713 -11.56557144 24 Lattice="30.21604992 0.0 0.0 0.0 30.21604992 0.0 0.0 0.0 30.21604992" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.80862192 molecule_idx=452 crystal_idx=393 pbc="F F F" H 12.62035402 13.23146466 -14.24532638 N 12.65708883 16.64216346 -13.26061625 H 12.96551572 13.21870867 -12.49208036 C 13.36230938 15.72915149 -13.42839479 C 13.41660397 13.25834370 -13.49160658 H 14.08546508 12.39894847 -13.62715396 H 14.20646380 14.72013116 -17.45631825 H 14.16194312 16.50656378 -17.38533459 C 14.24191675 14.55002841 -13.62126376 O 14.68559273 14.49923357 -14.99601171 C 14.79780848 15.63341494 -17.58151576 H 15.03563185 14.53307690 -11.60263949 H 15.17779840 15.68034833 -18.61083956 C 15.41568912 14.58004227 -12.63193483 O 15.52761431 15.71405444 -15.21745260 C 15.97152733 15.66342635 -16.59210194 H 16.05149993 13.70686868 -12.82806269 H 16.00713469 15.49327049 -12.75704633 H 16.12795836 17.81455873 -16.58626436 C 16.79681600 16.95513969 -16.72178186 C 16.85126477 14.48423189 -16.78488949 H 17.24774397 16.99448493 -17.72140928 N 17.55613374 13.57125713 -16.95284552 H 17.59315677 16.98211899 -15.96814083 20 Lattice="26.38151964 0.0 0.0 0.0 26.38151964 0.0 0.0 0.0 26.38151964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-317.78479171 molecule_idx=453 crystal_idx=394 pbc="F F F" O 10.27066852 12.29662027 -14.28032248 H 11.42125127 15.01229397 -13.38111831 C 11.46635585 12.20796814 -14.13056168 H 11.53120459 13.86996868 -11.11783957 O 12.07816824 10.98637715 -13.78461291 C 12.31859952 14.42063410 -13.18090204 C 12.37852981 13.81804942 -11.79843673 H 12.47734506 13.74510933 -15.24343984 C 12.52317986 13.29502892 -14.24329776 O 13.45796975 15.34023606 -13.37637356 C 13.47242119 11.15076949 -13.63068304 C 13.55184019 13.22651424 -11.53525221 H 13.81269375 12.73973887 -10.59720809 C 13.85478635 12.59399153 -13.93619585 O 14.17964490 10.23372172 -13.29027812 C 14.53020183 13.28060736 -12.69155601 H 14.55833906 12.60717816 -14.77893391 C 14.67960681 14.75141485 -13.10152084 H 15.50974917 12.84613389 -12.47955351 O 15.71991529 15.37011486 -13.21438453 20 Lattice="26.38151964 0.0 0.0 0.0 26.38151964 0.0 0.0 0.0 26.38151964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-317.78479171 molecule_idx=454 crystal_idx=394 pbc="F F F" O 10.27066852 14.08262683 -14.28032248 H 11.42125127 11.36695313 -13.38111831 C 11.46635585 14.17127896 -14.13056168 H 11.53120459 12.50927842 -11.11783957 O 12.07816824 15.39286995 -13.78461291 C 12.31859952 11.95861300 -13.18090204 C 12.37852981 12.56119768 -11.79843673 H 12.47734506 12.63413777 -15.24343984 C 12.52317986 13.08421818 -14.24329776 O 13.45796975 11.03901104 -13.37637356 C 13.47242119 15.22847761 -13.63068304 C 13.55184019 13.15273286 -11.53525221 H 13.81269375 13.63950823 -10.59720809 C 13.85478635 13.78525557 -13.93619585 O 14.17964490 16.14552538 -13.29027812 C 14.53020183 13.09863974 -12.69155601 H 14.55833906 13.77206894 -14.77893391 C 14.67960681 11.62783225 -13.10152084 H 15.50974917 13.53311321 -12.47955351 O 15.71991529 11.00913224 -13.21438453 25 Lattice="29.03900328 0.0 0.0 0.0 29.03900328 0.0 0.0 0.0 29.03900328" Properties=species:S:1:pos:R:3 dft_energy_ryd=-148.34111581 molecule_idx=455 crystal_idx=395 pbc="F F F" H 11.25877397 15.05113675 -13.47789757 H 11.58260376 12.68354853 -14.42204862 C 12.23709981 14.57844988 -13.38636311 C 12.42847695 13.17934902 -13.94604128 H 12.56759893 14.68247135 -15.58777237 H 12.79342751 14.82727753 -12.48409938 C 13.04324233 14.36735958 -14.64569582 H 13.11429921 12.52252863 -13.41290474 H 14.34120090 16.48260415 -12.71231247 H 14.37659345 17.90137874 -13.87988718 N 14.48619234 14.53263595 -14.59858644 H 14.65052346 16.32119185 -15.80791294 C 14.70780102 16.88851167 -13.65306210 H 14.77260431 13.82695672 -16.62105927 C 14.85830443 15.92239822 -14.80234209 C 15.12490210 13.68142972 -15.58825667 H 15.32927625 11.97447364 -14.18054355 H 15.39205551 11.48496492 -15.95460872 C 15.51577394 12.27224989 -15.21089454 C 16.09033949 16.45168428 -14.10540271 C 16.58381583 13.33096771 -15.42893387 H 16.61730094 15.75250126 -13.45720320 H 16.72048390 17.16412424 -14.63756834 H 17.08955089 13.71401911 -14.54441026 H 17.19419929 13.28222715 -16.33063327 27 Lattice="27.53432892 0.0 0.0 0.0 27.53432892 0.0 0.0 0.0 27.53432892" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.20528436 molecule_idx=456 crystal_idx=396 pbc="F F F" H 11.13963367 13.21880504 -14.03873040 H 11.87303746 15.01908614 -15.39536863 H 12.02616299 13.55692389 -11.77635171 H 12.05120836 15.71960079 -13.16152216 H 12.09977298 12.47346779 -15.33052394 C 12.16348457 13.10524017 -14.43081942 H 12.53948051 11.47895066 -13.08653574 C 12.67192271 14.52016324 -14.82881777 C 13.01188569 15.38192986 -13.58311265 C 13.02306337 12.43342418 -13.34763727 C 13.05605044 13.34149086 -12.10478293 H 13.55688688 16.28847109 -13.89278854 H 13.57600729 12.83878489 -11.27344451 O 13.62583717 14.42968738 -17.04046059 C 13.78098468 14.65206426 -12.46065398 H 13.78498410 15.31610342 -11.58184061 C 13.80671572 14.36982605 -15.82795961 H 14.44061251 11.51499728 -14.73155487 C 14.46225754 12.10930968 -13.80394415 H 14.92295165 11.47204202 -13.03147994 C 15.23990650 14.09345130 -15.28845645 C 15.24623067 14.33857745 -12.80512486 C 15.39840231 13.33380804 -13.98123110 H 15.72156128 13.88534642 -11.92034144 H 15.80312129 15.25934150 -13.03734166 O 16.20354208 14.53263926 -15.90929634 H 16.44018355 12.98235532 -13.99576681 21 Lattice="35.459151840000004 0.0 0.0 0.0 35.459151840000004 0.0 0.0 0.0 35.459151840000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-194.30554357 molecule_idx=457 crystal_idx=397 pbc="F F F" H 15.32157503 16.37605367 -19.38406097 N 15.87941759 14.44804834 -18.86707525 C 16.05278916 15.77864379 -18.83003810 H 16.48257464 18.37927784 -18.87378231 H 16.62487586 12.61481106 -18.24412011 C 16.77522702 13.69611308 -18.19719028 C 17.09410129 16.43546214 -18.13571605 C 17.17690379 17.88714882 -18.18393558 H 17.42683393 20.55679021 -18.34360808 C 17.85292786 14.23605336 -17.47985944 C 18.01509980 15.61663736 -17.44935834 C 18.02384953 18.67035430 -17.46202891 C 18.08835450 20.09680278 -17.60004553 H 18.23751301 22.69943814 -17.93149280 H 18.55368124 13.57895258 -16.96457466 H 18.70599288 18.21296730 -16.74060450 H 18.85515380 16.06068995 -16.91431935 C 18.92005305 20.91026479 -16.89225383 C 18.93594242 22.34933415 -17.12764663 H 19.59975359 20.51634435 -16.13278684 O 19.64999473 23.15242678 -16.51811725 15 Lattice="20.66298444 0.0 0.0 0.0 20.66298444 0.0 0.0 0.0 20.66298444" Properties=species:S:1:pos:R:3 dft_energy_ryd=-149.55608906 molecule_idx=458 crystal_idx=398 pbc="F F F" H 8.17227029 9.79023877 -10.61025997 C 9.17624258 9.58537685 -11.01964629 H 9.25387394 10.75453538 -8.40160370 H 9.32148679 8.49875599 -11.13543485 O 9.40128057 10.30553415 -12.27875403 H 10.13833388 12.18253811 -11.57228023 C 10.17997992 11.00357258 -8.94653460 C 10.32303233 10.33699316 -10.32454336 H 10.34327844 12.09457147 -8.92762904 C 10.43989681 11.12313747 -11.64064680 O 11.33656200 10.27145463 -8.41650141 H 11.39672311 8.50303448 -9.61675096 H 11.40646790 11.03890466 -12.16379109 C 11.52009225 9.59542640 -9.70605714 H 12.50209406 9.82754082 -10.15118138 24 Lattice="39.05908776 0.0 0.0 0.0 39.05908776 0.0 0.0 0.0 39.05908776" Properties=species:S:1:pos:R:3 dft_energy_ryd=-305.60982152 molecule_idx=459 crystal_idx=399 pbc="F F F" H 13.73645004 20.29717758 -20.53966932 H 14.33746675 18.61988603 -20.56203201 C 14.60374120 19.66412257 -20.77484379 H 14.82695029 19.75961128 -21.84604478 H 15.59304228 19.99247361 -18.85447210 C 15.78657108 20.09939353 -19.93048490 H 16.07717919 21.14194546 -20.12498971 O 16.91420770 19.23708916 -20.29060157 C 17.96771602 19.26969235 -19.41802027 O 18.05757007 19.95857633 -18.40799828 H 18.86071461 17.98188814 -20.77594908 N 18.89952685 18.31242092 -19.81471385 N 20.15619618 18.31245063 -19.24103311 H 20.19504376 17.98171813 -18.27972173 O 20.99803725 19.95862712 -20.64767499 C 21.08801717 19.26955169 -19.63767432 O 22.14145633 19.23716274 -18.76506615 H 22.97848211 21.14190683 -18.93069546 C 23.26913218 20.09938290 -19.12521830 H 23.46266228 19.99246472 -20.20124790 H 24.22873805 19.75961005 -17.20963974 C 24.45195522 19.66411126 -18.28084757 H 24.71823220 18.61987361 -18.49366270 H 25.31923259 20.29718484 -18.51601980 19 Lattice="27.8046972 0.0 0.0 0.0 27.8046972 0.0 0.0 0.0 27.8046972" Properties=species:S:1:pos:R:3 dft_energy_ryd=-226.56372215 molecule_idx=460 crystal_idx=400 pbc="F F F" H 11.03360537 14.45975327 -13.54964930 H 11.83640727 15.82748447 -12.77330967 C 11.97315451 15.03417797 -13.52005730 H 12.12656612 15.47961109 -14.51067718 S 12.78527853 14.48500831 -10.36175329 C 13.11983912 14.15910404 -13.14162806 H 13.12263543 13.85312236 -15.86785190 C 13.49539206 13.89460414 -11.72280807 C 13.97091207 13.47541231 -13.95147600 C 14.04025914 13.42355721 -15.44069791 H 14.09120605 12.36940043 -15.75697285 N 14.58014475 13.04101524 -11.76251231 C 14.94465244 12.73417059 -13.09044537 H 15.05626730 12.68663937 -10.93792826 H 15.25190196 15.22698533 -15.70520879 C 15.28516072 14.16283072 -15.97842390 H 15.33557457 14.08615408 -17.07307040 O 15.87562040 12.00113421 -13.42112009 H 16.19717559 13.72158801 -15.55616266 19 Lattice="27.8046972 0.0 0.0 0.0 27.8046972 0.0 0.0 0.0 27.8046972" Properties=species:S:1:pos:R:3 dft_energy_ryd=-226.56372215 molecule_idx=461 crystal_idx=400 pbc="F F F" H 11.60511424 14.08070180 -12.24612716 O 11.92666943 15.80115560 -14.38116973 H 12.46671526 13.71613573 -10.72921942 C 12.51712911 13.63945909 -11.82386592 H 12.55038787 12.57530448 -12.09708103 H 12.74602253 15.11565044 -16.86436156 C 12.85763739 15.06811922 -14.71184445 N 13.22214508 14.76127457 -16.03977751 H 13.71108378 15.43288938 -12.04531697 C 13.76203069 14.37873260 -12.36159191 C 13.83137776 14.32687750 -13.85081382 C 14.30689777 13.90768567 -16.07948175 H 14.67965440 13.94916745 -11.93443792 C 14.68245071 13.64318577 -14.66066176 S 15.01701130 13.31728150 -17.44053653 H 15.67572371 12.32267872 -13.29161264 C 15.82913532 12.76811184 -14.28223252 H 15.96588256 11.97480534 -15.02898015 H 16.76868446 13.34253654 -14.25264052 29 Lattice="41.77033812 0.0 0.0 0.0 41.77033812 0.0 0.0 0.0 41.77033812" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.72620774 molecule_idx=462 crystal_idx=401 pbc="F F F" H 16.15343245 24.48831887 -20.42274126 H 16.47274509 24.18165435 -18.70027051 C 16.93677540 24.48201925 -19.64892118 H 17.29490618 25.51745935 -19.54928952 H 17.67411370 22.12028404 -18.45948736 C 18.05863898 23.54916688 -20.03161798 C 18.30372180 22.36503276 -19.31743948 H 18.69144318 24.73773545 -21.72164201 C 18.86745776 23.82618567 -21.14760434 C 19.31652421 21.48249335 -19.69857985 H 19.45925434 20.54919518 -19.15244866 C 19.87607690 22.95139157 -21.54250597 C 20.12398197 21.77035911 -20.81589710 H 20.49180424 23.16618264 -22.41664450 N 21.13165669 20.91568533 -21.29768018 H 21.56242993 19.99539183 -19.45173522 C 21.74871565 20.05204384 -20.53788350 H 21.78655611 20.56553620 -22.74859582 O 22.41672568 20.00148345 -23.33522564 C 22.71273562 19.13145901 -21.08983776 H 23.11295708 18.20055209 -19.18755948 C 23.01607495 19.13617717 -22.48959819 C 23.36062611 18.19735422 -20.25113718 C 23.95382397 18.21828277 -22.99434979 C 24.28251427 17.29156335 -20.75996443 H 24.17284090 18.23647285 -24.06184703 C 24.57324821 17.31098331 -22.13813058 H 24.77057276 16.57318835 -20.10194314 H 25.29555090 16.60425279 -22.54732766 33 Lattice="35.39961684 0.0 0.0 0.0 35.39961684 0.0 0.0 0.0 35.39961684" Properties=species:S:1:pos:R:3 dft_energy_ryd=-494.0418535 molecule_idx=463 crystal_idx=402 pbc="F F F" H 13.88547928 16.70328813 -15.13412461 O 14.32199446 18.67152440 -17.05911889 H 14.48899733 15.82389072 -16.60153832 H 14.59180796 18.59964681 -19.37171904 C 14.76453774 16.42840283 -15.73294010 H 14.87051205 17.57950995 -20.84432665 O 15.21922785 15.83607422 -18.72249763 C 15.34066828 18.12859863 -20.01852932 S 15.37975810 18.00300084 -16.29886864 H 15.53934468 15.94859687 -15.13107254 O 15.99486393 18.69365998 -15.16923022 S 16.19148908 16.86034572 -19.08141608 H 16.07306573 18.84760415 -20.39937758 H 16.47981962 19.74438796 -18.32168031 C 16.77804455 17.73610924 -17.52995266 C 17.27475745 19.16386545 -17.83822921 O 17.40295564 16.48330239 -19.80488826 H 17.47384141 19.64239657 -16.86749510 O 17.58720761 15.80246932 -16.33175744 C 17.89110588 16.82369673 -16.95586208 H 18.37868184 18.75861713 -19.67129677 C 18.56496152 19.16475247 -18.66381156 H 18.91671236 20.19920129 -18.78753739 C 19.29802027 17.21362827 -17.21487168 C 19.63632127 18.33214530 -18.01074305 H 20.01902067 15.55069923 -16.05691466 C 20.31451706 16.41359777 -16.65318368 C 20.98987724 18.63566729 -18.20404329 H 21.25640884 19.50771440 -18.80366658 C 21.65318073 16.71968374 -16.86890702 C 21.99096560 17.84092873 -17.64245939 H 22.43630490 16.09121270 -16.44424055 H 23.03869173 18.09492349 -17.80684211 17 Lattice="27.966420720000002 0.0 0.0 0.0 27.966420720000002 0.0 0.0 0.0 27.966420720000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-199.40558349 molecule_idx=464 crystal_idx=403 pbc="F F F" H 10.41863314 12.29287547 -14.78348682 O 10.47892645 13.07944684 -14.21038826 H 11.28753934 15.14393839 -12.87519679 C 11.80424902 13.44969447 -14.10637186 C 12.09746991 14.59314121 -13.35224956 H 12.60558622 11.83341851 -15.31293209 C 12.83878125 12.72655331 -14.72731781 C 13.42191079 15.00780918 -13.22800316 H 13.65170292 15.90067382 -12.64296064 C 14.15752105 13.14815177 -14.59499461 C 14.47357752 14.29685080 -13.83944159 H 14.96201719 12.59224972 -15.07573603 C 15.84182359 14.77079976 -13.65635706 H 15.99280458 15.69266780 -13.07662284 N 16.85492643 14.13524077 -14.14628260 O 18.06343027 14.79919861 -13.82225747 H 18.73257608 14.22076543 -14.23287672 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=465 crystal_idx=403 pbc="F F F" H 4.46393471 4.43712775 -4.83330264 O 4.96833477 5.25899723 -4.70044739 H 5.56773052 5.30387502 -5.46624998 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=466 crystal_idx=404 pbc="F F F" O 4.60291720 5.00937149 -5.00717307 H 5.19136885 4.36111905 -5.43265261 H 5.20571394 5.62950947 -4.56017433 15 Lattice="24.98686596 0.0 0.0 0.0 24.98686596 0.0 0.0 0.0 24.98686596" Properties=species:S:1:pos:R:3 dft_energy_ryd=-258.68943424 molecule_idx=467 crystal_idx=404 pbc="F F F" H 10.69375939 13.12437422 -13.40166136 C 11.67731408 12.86589253 -13.81562378 S 11.83522114 11.04721640 -13.93386272 H 11.77537745 13.30877755 -14.81158739 O 12.56884372 14.40925894 -10.72543983 O 12.02357802 15.57401904 -12.59671738 C 12.43462808 14.55177032 -12.07098695 H 12.39580716 9.08903639 -11.95071264 C 12.75621826 11.05867911 -12.40425783 C 12.83322716 13.29557739 -12.86744473 N 13.04284590 9.85810083 -11.81302298 N 13.16866666 12.20080768 -11.95555130 H 13.50184289 9.90670862 -10.90675308 H 12.90120623 13.47438256 -10.60969083 H 13.72119676 13.56513129 -13.46642021 31 Lattice="33.32515284 0.0 0.0 0.0 33.32515284 0.0 0.0 0.0 33.32515284" Properties=species:S:1:pos:R:3 dft_energy_ryd=-371.45417806 molecule_idx=468 crystal_idx=405 pbc="F F F" H 13.34934572 18.56953158 -18.08641257 H 13.46421709 19.92501064 -16.93030524 H 13.49995093 17.69258161 -15.74083785 C 14.00028375 19.06415486 -17.35388894 C 14.38670670 18.10026580 -16.24435827 O 14.43186789 15.52500612 -15.24346056 O 14.87619685 14.40478370 -18.27347939 H 14.86498864 19.53844584 -14.71832548 H 14.89799367 19.43407747 -17.86879704 C 14.98539549 15.76576997 -16.31383148 O 15.05020478 16.95833890 -16.92763050 H 15.21030030 13.65000978 -15.56273178 H 15.50760687 14.25576688 -19.01392062 C 15.34958851 18.68919840 -15.22185821 H 15.62159293 17.94056287 -14.46624615 C 15.68195106 14.64929285 -17.13898110 O 15.83293841 13.51177729 -16.31318684 H 16.25916824 19.05274803 -15.72174139 C 17.10412942 15.04959011 -17.62044088 O 17.46969077 14.85901594 -18.77809712 O 17.84002121 15.56751504 -16.62296562 H 18.69409483 17.50085810 -18.31864673 H 18.92128723 18.04434776 -16.62473191 C 19.24965650 15.92440783 -16.93216918 C 19.29471359 17.36988518 -17.40898036 H 19.57798548 15.25078502 -17.73476664 H 19.65101400 16.31905954 -14.84114463 H 19.92971380 14.62449108 -15.33861548 C 20.02453470 15.67335428 -15.64852368 H 20.33571319 17.64256523 -17.63494931 H 21.08855684 15.89821154 -15.80738440 31 Lattice="33.32515284 0.0 0.0 0.0 33.32515284 0.0 0.0 0.0 33.32515284" Properties=species:S:1:pos:R:3 dft_energy_ryd=-371.45417806 molecule_idx=469 crystal_idx=405 pbc="F F F" H 13.34934572 14.74991418 -18.08641257 H 13.46421709 13.39443512 -16.93030524 H 13.49995093 15.62686415 -15.74083785 C 14.00028375 14.25529090 -17.35388894 C 14.38670670 15.21917996 -16.24435827 O 14.43186789 17.79443964 -15.24346056 O 14.87619685 18.91466206 -18.27347939 H 14.86498864 13.78099992 -14.71832548 H 14.89799367 13.88536829 -17.86879704 C 14.98539549 17.55367579 -16.31383148 O 15.05020478 16.36110686 -16.92763050 H 15.21030030 19.66943598 -15.56273178 H 15.50760687 19.06367888 -19.01392062 C 15.34958851 14.63024736 -15.22185821 H 15.62159293 15.37888289 -14.46624615 C 15.68195106 18.67015291 -17.13898110 O 15.83293841 19.80766847 -16.31318684 H 16.25916824 14.26669773 -15.72174139 C 17.10412942 18.26985565 -17.62044088 O 17.46969077 18.46042982 -18.77809712 O 17.84002121 17.75193072 -16.62296562 H 18.69409483 15.81858766 -18.31864673 H 18.92128723 15.27509800 -16.62473191 C 19.24965650 17.39503793 -16.93216918 C 19.29471359 15.94956058 -17.40898036 H 19.57798548 18.06866074 -17.73476664 H 19.65101400 17.00038622 -14.84114463 H 19.92971380 18.69495468 -15.33861548 C 20.02453470 17.64609148 -15.64852368 H 20.33571319 15.67688053 -17.63494931 H 21.08855684 17.42123422 -15.80738440 42 Lattice="40.82809752 0.0 0.0 0.0 40.82809752 0.0 0.0 0.0 40.82809752" Properties=species:S:1:pos:R:3 dft_energy_ryd=-405.339034 molecule_idx=470 crystal_idx=406 pbc="F F F" H 17.34436152 19.55065125 17.50515165 H 17.59163003 17.43260088 19.88425952 H 17.78301553 17.00593888 17.61380097 H 18.09403902 18.96212675 21.81596540 C 18.33604045 19.10020680 17.38905307 N 18.44687052 17.75105385 19.43812165 H 18.24678303 21.62989291 16.52937649 C 18.53739892 17.72292527 17.96767301 H 18.92436670 17.42172587 22.08403151 C 19.06501166 18.44553980 21.70250829 C 19.38227061 18.39357949 20.20082042 C 19.34063525 19.80384481 16.85590197 C 19.27011538 21.23573682 16.43011513 H 19.53361677 17.34636747 17.69326490 H 19.55445483 21.35592893 15.37314435 C 20.12830835 19.17087006 22.46757956 H 20.55158608 20.77238494 18.67472150 H 20.46734696 23.32271878 20.63903411 H 20.50391690 17.69923350 23.93028830 O 20.40883147 18.89489875 19.70706438 N 20.76171045 21.72186847 18.35488707 H 20.39541357 20.15474835 22.07456132 H 20.32360373 19.32484460 16.78957840 C 20.21352691 22.19398971 17.19013051 O 21.10166234 22.07666700 25.02064615 C 20.75608882 18.69307875 23.54523018 O 20.44321202 23.32673989 16.73588364 C 21.43007182 22.82245118 20.48875651 H 21.93745540 23.40164227 18.48626065 C 21.79327547 22.47809802 19.06996669 C 21.70880726 21.87691618 23.95975356 H 21.49234659 19.72049469 25.29897473 C 21.84000879 19.43269410 24.29443124 H 21.04227156 23.64804175 23.00035705 N 22.25064289 20.65863273 23.61976981 C 21.94081998 23.01824429 22.95125457 C 22.24299937 22.61431969 21.53452620 H 22.74082055 21.91417351 19.05568855 H 22.71437827 18.77393350 24.42753469 H 22.55301821 20.55331813 22.65274614 H 22.76761035 23.61949536 23.36684766 H 23.20912892 22.12685542 21.34981152 13 Lattice="23.257122839999997 0.0 0.0 0.0 23.257122839999997 0.0 0.0 0.0 23.257122839999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-292.00027641 molecule_idx=471 crystal_idx=407 pbc="F F F" H 9.57140888 9.25634137 -10.20309882 N 9.91574831 11.80209634 -10.34614329 N 10.46533589 9.49598159 -10.62615611 O 10.55668504 13.01328634 -10.80223829 C 10.64608272 10.83491801 -10.85954363 H 10.75387247 8.86880246 -11.37240872 C 11.61600209 12.68316650 -11.58351037 N 11.68863957 11.32132381 -11.62320639 H 12.45691229 10.90278228 -12.16452925 N 12.33532713 13.64252600 -12.12647444 N 13.40527282 13.21734845 -12.91689580 O 13.64741990 11.98263700 -13.10011160 O 14.07994479 14.11744178 -13.41433523 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=472 crystal_idx=407 pbc="F F F" H 4.68321201 5.69046010 -4.76557040 O 4.72547147 4.72823846 -4.90729742 H 5.59131653 4.58130145 -5.32713219 24 Lattice="28.87061184 0.0 0.0 0.0 28.87061184 0.0 0.0 0.0 28.87061184" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.43814074 molecule_idx=473 crystal_idx=408 pbc="F F F" H 11.90015973 12.70160116 -13.59357689 O 12.61451664 13.14984193 -13.10475248 O 12.69358943 14.47757193 -17.43959695 H 12.63055390 13.52689357 -17.22996445 H 12.90229480 15.10968622 -14.84483728 C 13.84701200 12.82679857 -13.75124309 H 14.00435782 11.73925936 -13.82572865 C 13.83790752 14.71135257 -15.27240722 O 13.87708466 13.26670293 -15.11270713 C 13.87192339 14.95450894 -16.77427439 H 14.05166287 15.39839465 -12.63643878 H 13.91554542 16.03518250 -16.97109129 H 14.78122636 14.47692803 -17.18547692 O 14.98293707 16.79559526 -14.59838545 H 14.74847610 13.21740596 -11.83657178 C 14.97723183 14.97676994 -13.06804799 C 15.03274544 15.34783498 -14.54630499 C 14.95762350 13.45329172 -12.89415953 H 15.28113381 17.07735104 -15.48064250 H 15.97614785 14.97354132 -14.97915528 O 16.13256866 15.46489824 -12.35549372 H 16.24694909 16.39532564 -12.63017054 O 16.19753496 12.86288075 -13.31081743 H 16.89823114 13.41979680 -12.91756916 24 Lattice="28.87061184 0.0 0.0 0.0 28.87061184 0.0 0.0 0.0 28.87061184" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.43814074 molecule_idx=474 crystal_idx=408 pbc="F F F" H 11.71489948 13.68931940 -15.04597902 H 11.98294500 16.07941826 -15.26171769 C 12.55788921 14.31234582 -14.70089503 O 12.11502577 15.64313551 -14.39685536 H 12.41193863 13.94013186 -12.56674447 O 13.10828265 15.03446657 -16.91286846 O 13.20364902 12.29904521 -13.62562954 C 13.09702135 13.70528083 -13.39653601 H 13.87792717 13.27477068 -16.06161089 C 13.64550517 14.31808179 -15.78194369 H 13.86259617 15.20181961 -17.51055522 H 13.47706526 11.88471084 -12.78673416 O 14.33920364 14.28334378 -12.98321904 C 14.91971760 14.97239386 -15.25823274 H 14.71305512 16.02970352 -15.01980009 C 15.38381940 14.23433424 -13.99338118 H 16.32200541 15.90947413 -13.03507312 O 15.89267275 14.86809795 -16.32766424 H 15.60725494 13.18495334 -14.24976604 O 17.11721808 14.12858081 -12.24839584 H 16.61361526 15.49497533 -16.14340420 C 16.59980621 14.88636185 -13.35141298 H 16.38132519 14.03630354 -11.61463314 H 17.41497552 14.94836527 -14.08636174 9 Lattice="16.94583072 0.0 0.0 0.0 16.94583072 0.0 0.0 0.0 16.94583072" Properties=species:S:1:pos:R:3 dft_energy_ryd=-149.08576236 molecule_idx=475 crystal_idx=409 pbc="F F F" H 6.28065736 9.87206369 -8.88772000 O 6.46756105 8.93336286 -8.67914087 C 7.81669739 8.79660981 -8.57174333 H 8.06684812 6.59723306 -8.10444102 C 8.49500511 7.57507160 -8.28684248 N 8.63920836 9.82422879 -8.73061128 C 9.80505212 7.94839577 -8.28984754 O 9.93129711 9.27988195 -8.54999617 H 10.73399371 7.40947279 -8.13597770 38 Lattice="42.96633012 0.0 0.0 0.0 42.96633012 0.0 0.0 0.0 42.96633012" Properties=species:S:1:pos:R:3 dft_energy_ryd=-558.25354457 molecule_idx=476 crystal_idx=410 pbc="F F F" H 16.31744032 21.21163357 -18.71785076 H 16.63326257 18.76143499 -19.25711603 H 16.85552977 19.79093499 -20.68101800 C 17.28283531 19.53110442 -19.70086124 C 17.32694197 20.78459543 -18.81513008 H 17.66104967 20.50442467 -17.80086285 H 17.91064115 22.17909412 -20.36687748 C 18.29113267 21.83159785 -19.39407658 H 18.34769945 22.70973384 -18.73346785 H 18.65422789 18.05992859 -20.56929643 C 18.68950347 18.93162553 -19.89681472 H 19.06657427 18.57396865 -18.92355003 S 19.19583146 20.26816047 -22.18472664 C 19.71556145 19.97382878 -20.42450474 C 19.70279663 21.24869977 -19.57102913 S 20.06986191 22.00228627 -22.86112785 H 20.11256368 20.97692863 -18.58397136 H 20.38522838 21.98808097 -20.01526264 S 21.33417753 19.06949451 -20.27782658 S 21.60928503 21.57942364 -24.15275692 H 22.62768114 22.99306065 -21.59320369 S 22.89461813 20.39670634 -20.43978616 H 22.85731031 23.88810927 -23.10323417 C 23.24065878 21.79389040 -23.28744071 C 23.28380357 23.09291263 -22.47036502 S 23.75345739 20.30036673 -22.30633295 H 23.87116639 22.57792402 -25.19160804 H 24.26556563 20.86106177 -24.98994262 C 24.24907957 21.83238976 -24.47105794 H 24.67129181 24.45100127 -21.52221268 C 24.71084592 23.49155651 -22.05869115 H 25.11896965 22.74266501 -21.36251324 H 25.24559448 24.37154191 -23.96683756 C 25.66535105 22.24943296 -24.03059304 C 25.62876006 23.59073915 -23.28653267 H 26.09309373 21.47851847 -23.37175806 H 26.30652893 22.30966073 -24.92249215 H 26.64385960 23.89126340 -22.98705077 12 Lattice="19.57293828 0.0 0.0 0.0 19.57293828 0.0 0.0 0.0 19.57293828" Properties=species:S:1:pos:R:3 dft_energy_ryd=-112.39144948 molecule_idx=477 crystal_idx=411 pbc="F F F" O 8.49016796 8.81428035 -8.89329046 H 8.58735745 7.38427164 -10.96194729 C 9.21573640 9.01860767 -9.87366083 N 9.24303862 8.15886872 -10.94716747 H 9.25329407 11.32859677 -8.35285096 H 9.73506290 10.86347291 -10.81163975 H 9.79566981 8.35492659 -11.77405001 C 10.13959011 10.23230955 -10.00231973 C 10.24957968 11.02638228 -8.69960662 H 10.69828911 10.41141745 -7.90860137 H 10.86900719 11.92318400 -8.83849423 H 11.13049026 9.89096553 -10.34365476 15 Lattice="26.9532144 0.0 0.0 0.0 26.9532144 0.0 0.0 0.0 26.9532144" Properties=species:S:1:pos:R:3 dft_energy_ryd=-264.42343832 molecule_idx=478 crystal_idx=412 pbc="F F F" H 11.98737960 13.32950341 -10.27827464 N 12.43224546 13.55199159 -11.16330901 N 12.72193693 12.60935277 -12.04684858 N 12.74967020 14.82530661 -11.48048740 C 13.28823528 13.31222562 -13.05779221 C 13.30942146 14.69358124 -12.70321362 H 13.46118199 10.60936650 -14.06857249 H 13.59270007 16.67005809 -13.17597606 N 13.77215746 11.41108433 -14.61047381 C 13.75950794 12.72676673 -14.27958519 N 13.84654846 15.72075045 -13.42439382 H 14.06410268 15.51440906 -14.39795305 N 14.29356102 11.27178180 -15.86242478 N 14.26957028 13.40886675 -15.31641665 N 14.58338586 12.47655972 -16.26588325 21 Lattice="29.781047519999998 0.0 0.0 0.0 29.781047519999998 0.0 0.0 0.0 29.781047519999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-282.10245003 molecule_idx=479 crystal_idx=413 pbc="F F F" H 11.97742212 14.52424538 -14.91988217 O 12.25307975 14.81030473 -12.50617666 N 12.96234723 14.58548225 -14.65485167 C 13.19947923 14.66769536 -13.28674435 N 13.38545170 14.20853655 -16.91652289 H 13.79990788 13.92513004 -18.92703882 C 13.86812960 14.57207581 -15.71639951 C 14.23971962 14.22289425 -17.97245567 H 14.56342857 14.48217311 -11.69579453 C 14.63542809 14.50505813 -12.78858795 H 15.03131134 13.53552865 -13.13027557 H 15.17817480 16.60464914 -13.06707418 C 15.20916134 14.95532432 -15.61941938 N 15.53882585 14.55465062 -17.99406349 C 15.62326368 15.60728713 -13.21075188 C 16.01342019 14.93007335 -16.78751231 N 16.02165038 15.42497769 -14.60493968 H 16.53171689 15.55067038 -12.59602440 C 17.25375510 15.64070039 -15.19202559 N 17.29679457 15.36097791 -16.48629271 H 18.09195754 16.00599040 -14.60159228 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=480 crystal_idx=414 pbc="F F F" H 4.63912880 4.64511629 -5.61303239 H 5.09889734 5.62370749 -4.51703489 O 5.26197386 4.73117623 -4.86993272 14 Lattice="21.83098176 0.0 0.0 0.0 21.83098176 0.0 0.0 0.0 21.83098176" Properties=species:S:1:pos:R:3 dft_energy_ryd=-162.0824735 molecule_idx=481 crystal_idx=414 pbc="F F F" O 9.84581183 11.56626219 -13.76228795 H 10.18228935 9.12762148 -13.39668602 C 10.25754783 11.08283912 -12.69556543 N 10.41703481 9.67951696 -12.57088871 H 10.54402912 12.88011058 -11.50366015 C 10.62805033 11.79325403 -11.48515587 N 10.82597956 8.97882649 -11.50406058 H 11.00508173 11.38672590 -8.23601764 C 11.07103459 11.11887916 -10.37697833 C 11.14076970 9.68496546 -10.43715787 H 11.29950033 12.89102860 -9.15784627 H 11.46761625 9.10330602 -9.57476125 C 11.50812594 11.81447761 -9.11649651 H 12.59074517 11.67580298 -8.96605402 10 Lattice="18.12208356 0.0 0.0 0.0 18.12208356 0.0 0.0 0.0 18.12208356" Properties=species:S:1:pos:R:3 dft_energy_ryd=-194.2549458 molecule_idx=482 crystal_idx=415 pbc="F F F" O 7.67396304 10.20556332 -7.41768402 H 8.05718940 10.66693650 -9.98742833 N 8.21315812 9.71204220 -9.66078892 C 8.33556142 9.60783484 -8.25698023 N 9.35663341 9.08747924 -10.25080516 H 9.14309650 8.57819191 -11.11040419 N 9.36938737 8.68586591 -8.06185910 H 9.64789189 8.33104081 -7.15308039 C 9.96910436 8.28706735 -9.26043924 O 10.82862801 7.43259141 -9.43514391 21 Lattice="27.84301128 0.0 0.0 0.0 27.84301128 0.0 0.0 0.0 27.84301128" Properties=species:S:1:pos:R:3 dft_energy_ryd=-207.54080124 molecule_idx=483 crystal_idx=416 pbc="F F F" H 11.79226991 13.39376289 -11.80108901 H 12.49517048 15.91773951 -15.75950071 H 12.65296340 14.61679564 -10.81900217 C 12.76906378 13.69429652 -11.40158017 H 13.15543889 12.89701019 -10.75409865 O 13.20370980 14.96511719 -13.38868847 H 13.37947171 17.15953247 -14.82575093 C 13.48384475 16.23136834 -15.40187492 C 13.72568184 13.92583396 -12.54769119 H 13.75975072 11.32380016 -15.52765780 O 13.85860686 12.70163520 -13.28558735 C 14.06872951 15.15459825 -14.51879458 H 14.14092843 16.40941574 -16.26217426 O 14.18609868 13.93674654 -15.27016148 C 14.70791127 12.89879048 -14.42586775 H 14.73776029 14.23771649 -12.20561666 C 14.76989857 11.60688323 -15.20654306 H 15.08040650 15.42203350 -14.13871308 H 15.17716057 10.81289076 -14.56770575 H 15.40815157 11.73212467 -16.09010993 H 15.70912035 13.22404619 -14.06392993 24 Lattice="33.735071160000004 0.0 0.0 0.0 33.735071160000004 0.0 0.0 0.0 33.735071160000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-305.65708645 molecule_idx=484 crystal_idx=417 pbc="F F F" H 14.70906525 15.26394925 -13.46351791 C 15.79063812 15.10298947 -13.32989610 H 15.88234867 17.36243888 -19.52670252 H 16.05900688 15.31823251 -12.28760129 H 15.93541403 19.22097834 -20.99102581 H 16.03635095 15.06178743 -17.51906219 H 16.01765142 14.05651446 -13.56252458 O 16.06093876 15.93430487 -17.97443282 H 16.34695813 20.12673430 -19.50228073 C 16.64179410 19.29249353 -20.15716251 N 16.64607738 18.02846108 -19.42910036 H 16.68888792 16.94107666 -14.02833640 N 16.56971623 15.94837535 -14.22439920 C 17.38996959 16.42498096 -17.75108654 C 17.03944548 15.51772266 -15.41692627 O 16.90171071 14.35143286 -15.85348478 H 17.64758666 19.50362552 -20.54251729 C 17.55781170 17.76836902 -18.46742842 O 17.54204950 17.87077960 -15.68578768 C 17.78346384 16.57299723 -16.24154762 H 18.12505875 15.73278926 -18.20343072 H 18.04413774 18.48726964 -16.26897136 O 18.49241316 18.54851809 -18.16976397 H 18.86064932 16.33232325 -16.17215732 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=485 crystal_idx=417 pbc="F F F" H 4.55364571 5.65020610 -4.90010479 O 4.82568760 4.80496789 -5.29898442 H 5.62066669 4.54482601 -4.80091080 36 Lattice="56.525069159999994 0.0 0.0 0.0 56.525069159999994 0.0 0.0 0.0 56.525069159999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-334.29288268 molecule_idx=486 crystal_idx=418 pbc="F F F" H 23.52704043 22.06284936 25.33620718 H 23.70986516 22.79848101 22.94821698 C 24.07928939 22.96651285 25.07865684 C 24.18965417 23.37316638 23.74405311 H 24.63548022 23.46148924 27.11668840 C 24.69104031 23.74130353 26.06257266 N 24.86905457 24.47341248 23.35007918 C 25.40276006 24.89148469 25.68292167 C 25.45986921 25.20449485 24.30641853 H 25.82633819 25.44534089 27.74330841 H 26.00681302 26.09494852 23.98985955 C 26.05759669 25.71470929 26.69587195 N 26.85339916 26.68246291 26.37864612 H 27.17327340 26.17501824 29.10689715 C 27.52531812 27.43008856 27.36032689 C 27.63551014 27.08548043 28.72639759 H 28.07641616 28.85897086 25.85435548 C 28.16392976 28.60646277 26.91132412 C 28.34378984 27.89950434 29.60018653 H 28.43150012 27.64689451 30.65709234 C 28.87218387 29.42040552 27.78511332 C 28.98240735 29.07577635 29.15117095 H 29.33448762 30.33074731 27.40442213 N 29.65449655 29.82364341 30.13259393 C 30.45076612 30.79056694 29.81412392 H 30.50154910 30.41691447 32.52191211 H 30.68221782 31.05835053 28.76632990 C 31.04836358 31.30654590 32.20280891 C 31.10568691 31.61567299 30.82543945 N 31.63869796 32.04074638 33.15707681 C 31.81745319 32.76473927 30.44255033 H 31.87340432 33.04143709 29.38765061 C 32.31784730 33.14005988 32.76002855 C 32.42872320 33.54272346 31.42430022 H 32.79704665 33.71727601 33.55441150 H 32.98105838 34.44564664 31.16431473 10 Lattice="16.39286964 0.0 0.0 0.0 16.39286964 0.0 0.0 0.0 16.39286964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-140.24249981 molecule_idx=487 crystal_idx=419 pbc="F F F" H 6.74519382 8.16819599 -8.83723443 O 7.18424125 8.27487600 -9.73279285 H 7.60332015 6.92742518 -6.92457514 N 7.57157537 7.91784644 -7.16938336 H 7.44621652 8.45220094 -6.31055166 C 8.50622582 8.35716698 -9.42774544 C 8.78115315 8.32981494 -7.91214874 H 9.05749108 9.35545218 -7.62854569 H 9.66103051 7.69427403 -7.73597309 O 9.38716733 8.46636230 -10.26466460 34 Lattice="33.21354456 0.0 0.0 0.0 33.21354456 0.0 0.0 0.0 33.21354456" Properties=species:S:1:pos:R:3 dft_energy_ryd=-324.54490436 molecule_idx=488 crystal_idx=420 pbc="F F F" H 13.99092077 17.84357952 -15.95914680 H 14.37455927 13.49761045 -17.11940739 H 14.38963065 17.64890822 -19.64096450 H 14.48600164 18.82448849 -18.20381399 H 14.85533630 15.14640772 -18.82841041 C 14.91198735 17.96456520 -18.73073753 C 15.04741403 17.99718193 -15.70749554 H 15.18157528 17.86613584 -14.62726939 H 15.34198470 19.01751167 -15.98912455 C 15.45685059 13.40958566 -16.95485029 O 15.49305492 15.65291671 -16.08793120 H 15.63042359 12.99823500 -15.95080863 C 15.71230475 16.97090563 -17.99292801 C 15.80859053 15.50126014 -18.41338478 H 15.87295762 12.71266747 -17.69605523 C 15.90602692 16.99527130 -16.45482857 C 16.11428230 14.77222193 -17.08603830 O 16.36617492 17.96715910 -18.82150791 H 16.59183204 15.36790722 -19.17152288 H 17.31288244 19.67680510 -14.76579623 C 17.42088291 17.13551322 -16.09056692 O 17.54047807 16.93120302 -14.66370305 C 17.62534582 14.71658676 -16.79227718 H 17.74972050 14.30410102 -15.78036849 O 17.91994202 18.46172287 -16.37102844 H 18.11871134 14.03449593 -17.50230763 C 18.19168075 19.10243063 -15.10841820 H 18.25495428 18.11221027 -13.13087486 C 18.26300447 16.11497354 -16.86107801 H 18.33905860 16.46484327 -17.90041883 C 18.47355406 17.92052809 -14.18962777 H 19.04895239 19.77407999 -15.24881400 H 19.27728701 16.11402015 -16.43744444 H 19.51315089 17.56348068 -14.30256362 16 Lattice="25.58158092 0.0 0.0 0.0 25.58158092 0.0 0.0 0.0 25.58158092" Properties=species:S:1:pos:R:3 dft_energy_ryd=-272.24429921 molecule_idx=489 crystal_idx=421 pbc="F F F" H 10.95916607 13.69154230 -13.02385625 C 12.02930650 13.43575079 -13.11773546 O 12.17899587 12.64802787 -14.33791922 O 12.48060976 12.96332420 -10.72854875 C 12.46812935 12.51075666 -12.01801809 H 12.55182841 15.24672044 -14.14992946 H 12.52917898 15.38417186 -12.36614681 C 12.64813673 11.38723889 -13.99944844 C 12.82966996 14.74300542 -13.21450036 H 12.77007375 12.23324420 -10.14586082 C 12.82356986 11.32336524 -12.54775130 O 12.86165409 10.49406718 -14.81002551 H 13.42157303 9.52882652 -12.60781381 O 13.27903307 10.20401186 -11.90926763 O 14.24526084 14.55190630 -13.26310045 H 14.54109185 14.27131829 -12.37735571 27 Lattice="36.683244359999996 0.0 0.0 0.0 36.683244359999996 0.0 0.0 0.0 36.683244359999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-375.71669432 molecule_idx=490 crystal_idx=422 pbc="F F F" H 15.55950234 15.47165772 -18.58308946 H 15.83818845 13.75892843 -16.76245647 O 16.19281905 17.51417649 -19.89039024 C 16.37026776 15.54236527 -17.85775725 C 16.53651039 14.59230172 -16.84615660 C 17.10855550 17.60980287 -19.05473792 C 17.26469556 16.61565047 -17.95840225 C 17.60192864 14.70404018 -15.94134865 H 17.72634549 13.96261976 -15.15151215 S 17.81985181 19.62481103 -20.64598817 H 18.02297002 21.52949432 -18.55036284 C 18.07597505 18.74446354 -19.14224997 C 18.32983463 16.73103564 -17.04589248 C 18.50289797 15.76719998 -16.04353629 H 18.85081683 22.57871812 -20.60822831 C 18.98155431 18.96686196 -18.12124018 C 19.10074656 21.70853915 -18.65545544 C 19.24748923 17.89871694 -17.11205666 H 19.33951654 15.87680902 -15.35379285 H 19.34578830 22.62096155 -18.09420850 C 19.41316313 20.49557574 -20.85844345 H 19.51052053 20.62570973 -21.94498047 C 19.50311134 21.83515382 -20.12538358 S 19.97547070 20.37516524 -17.76108752 O 20.21589588 18.00891967 -16.33957443 H 20.20911508 19.81524961 -20.53035491 H 20.53718860 22.20579154 -20.20203232 27 Lattice="36.683244359999996 0.0 0.0 0.0 36.683244359999996 0.0 0.0 0.0 36.683244359999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-375.71669432 molecule_idx=491 crystal_idx=422 pbc="F F F" H 15.55950234 21.20839558 18.09696383 H 15.83818845 22.92112487 19.91759682 O 16.19281905 19.16587681 16.78966305 C 16.37026776 21.13768803 18.82229604 C 16.53651039 22.08775158 19.83389669 C 17.10855550 19.07025043 17.62531537 C 17.26469556 20.06440283 18.72165104 C 17.60192864 21.97601312 20.73870464 H 17.72634549 22.71743354 21.52854114 S 17.81985181 17.05524227 16.03406512 H 18.02297002 15.15055898 18.12969045 C 18.07597505 17.93558976 17.53780332 C 18.32983463 19.94901766 19.63416081 C 18.50289797 20.91285332 20.63651700 H 18.85081683 14.10133518 16.07182498 C 18.98155431 17.71319134 18.55881311 C 19.10074656 14.97151415 18.02459785 C 19.24748923 18.78133636 19.56799663 H 19.33951654 20.80324428 21.32626044 H 19.34578830 14.05909175 18.58584479 C 19.41316313 16.18447756 15.82160984 H 19.51052053 16.05434357 14.73507282 C 19.50311134 14.84489948 16.55466971 S 19.97547070 16.30488806 18.91896577 O 20.21589588 18.67113363 20.34047886 H 20.20911508 16.86480369 16.14969838 H 20.53718860 14.47426176 16.47802097 14 Lattice="27.20850048 0.0 0.0 0.0 27.20850048 0.0 0.0 0.0 27.20850048" Properties=species:S:1:pos:R:3 dft_energy_ryd=-425.66862584 molecule_idx=492 crystal_idx=423 pbc="F F F" N 11.95989692 12.94125654 -10.96141423 N 12.21791064 13.98145402 -10.10939008 S 12.71179706 11.52638313 -13.09774494 C 12.90016376 12.79245914 -11.87081529 S 12.99627146 13.94010853 -15.44721912 C 13.34582490 14.59328752 -10.39703481 H 13.47836720 15.43868760 -17.37852536 H 13.72544710 15.43860192 -9.82541169 C 13.85823294 14.59304237 -16.80675809 S 14.20760214 13.94009639 -11.75665447 C 14.30365198 12.79244516 -15.33299552 S 14.49206535 11.52638637 -14.10609590 N 14.98578640 13.98153547 -17.09444807 N 15.24399649 12.94127032 -16.24250682 19 Lattice="26.778948839999998 0.0 0.0 0.0 26.778948839999998 0.0 0.0 0.0 26.778948839999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-201.96888468 molecule_idx=493 crystal_idx=424 pbc="F F F" H 10.21627926 14.73163273 -11.54070416 C 10.95854980 14.72000769 -12.33257741 N 11.39929103 15.89313245 -12.92455392 C 11.58930713 13.62567456 -12.88285981 H 11.53405078 12.56158226 -12.68315025 C 12.29454584 15.51169744 -13.82172681 N 12.44647039 14.14105760 -13.84430230 H 12.84862357 16.16249572 -14.49384186 H 12.85094993 12.66627246 -15.29740954 C 13.38422036 13.38422997 -14.65853523 H 13.91758431 14.10220604 -15.29740180 H 13.91977862 10.60589821 -14.49360415 N 14.32204639 12.62752242 -13.84424834 C 14.47406474 11.25682696 -13.82196061 H 15.23430258 14.20696412 -12.68297417 C 15.17935573 13.14275924 -12.88310649 N 15.36922056 10.87538327 -12.92457283 C 15.80997412 12.04856348 -12.33252986 H 16.55214091 12.03684944 -11.54069658 20 Lattice="25.2899388 0.0 0.0 0.0 25.2899388 0.0 0.0 0.0 25.2899388" Properties=species:S:1:pos:R:3 dft_energy_ryd=-495.49546312 molecule_idx=494 crystal_idx=425 pbc="F F F" O 10.29370016 11.64545271 -13.42742252 O 11.04587659 11.79595789 -15.49815550 N 11.13719176 11.93763801 -14.28251270 O 11.13341223 13.24154454 -10.04698527 H 11.15063620 13.87501816 -12.46008382 N 11.94520631 12.38899614 -10.40966735 O 12.13366147 11.27430654 -9.91849416 C 12.20300557 13.65623684 -12.66910451 C 12.43922411 12.52772808 -13.69519079 H 12.52839802 10.71594490 -12.38450052 H 12.75824469 14.57070530 -12.90214024 C 12.84742379 12.75887663 -11.59146847 C 13.08363912 11.63042380 -12.61753403 O 13.15298850 14.01230418 -15.36812803 N 13.34140558 12.89770028 -14.87697820 H 14.13600348 11.41162614 -12.82655584 O 14.15325231 12.04507436 -15.23966618 N 14.14945754 13.34900736 -11.00415168 O 14.24076472 13.49069113 -9.78847244 O 14.99293067 13.64118980 -11.85921055 12 Lattice="21.58437456 0.0 0.0 0.0 21.58437456 0.0 0.0 0.0 21.58437456" Properties=species:S:1:pos:R:3 dft_energy_ryd=-214.61367634 molecule_idx=495 crystal_idx=426 pbc="F F F" S 8.71633356 9.98622467 -13.21597603 H 8.90349409 8.99559807 -10.44682858 N 9.60784554 9.69947105 -10.64361953 C 9.68756490 10.29590718 -11.91184505 C 10.56740045 10.17939535 -9.79006088 H 10.67082027 9.84755268 -8.76368901 N 10.75017355 11.16432309 -11.77086765 H 11.09477334 11.76780313 -12.51170043 C 11.30126019 11.11029634 -10.49100051 C 12.42536139 11.92088858 -10.07346416 H 12.75560286 11.77156076 -9.01850413 O 12.98568551 12.72729478 -10.82875964 19 Lattice="25.85099664 0.0 0.0 0.0 25.85099664 0.0 0.0 0.0 25.85099664" Properties=species:S:1:pos:R:3 dft_energy_ryd=-279.05446842 molecule_idx=496 crystal_idx=427 pbc="F F F" H 10.33426566 12.50744973 -14.78071100 H 11.14379989 10.93443497 -14.99889401 C 11.30358585 12.02108096 -14.94590531 S 11.60927229 11.69138180 -12.20167494 H 11.72230631 12.35565489 -15.90585707 H 11.86427850 13.58629634 -10.69989161 C 12.27035488 12.34395221 -13.81182339 S 12.51841862 14.14316925 -13.55008915 C 12.56343659 12.88243599 -11.17606213 H 13.13213070 12.33548522 -10.41089456 H 13.46485240 15.50253311 -11.00106931 C 13.52943345 13.64339754 -12.10549814 C 13.68083270 11.77235248 -14.05517791 H 13.66081139 10.67563215 -13.98489982 H 14.04418196 12.08288733 -15.04638213 C 14.21644637 14.81475984 -11.41277845 S 14.79900360 12.45458309 -12.76619505 H 14.83689677 14.44594016 -10.58331629 H 14.85863623 15.35951722 -12.11582408 10 Lattice="19.63257912 0.0 0.0 0.0 19.63257912 0.0 0.0 0.0 19.63257912" Properties=species:S:1:pos:R:3 dft_energy_ryd=-140.25282239 molecule_idx=497 crystal_idx=428 pbc="F F F" H 8.15030250 10.76183075 -9.15710679 O 8.82567547 8.58993451 -10.20337877 H 9.11301749 10.09345781 -7.80551482 C 9.13156073 10.77392719 -8.66751664 H 9.40164224 11.78702957 -8.35357825 C 9.86351134 9.23840556 -10.32094078 O 10.16774843 10.37478126 -9.60115304 H 10.84541950 8.08185674 -11.69043208 N 10.87605189 8.97017779 -11.20636247 H 11.75845811 9.46198653 -11.12740405 23 Lattice="31.54042584 0.0 0.0 0.0 31.54042584 0.0 0.0 0.0 31.54042584" Properties=species:S:1:pos:R:3 dft_energy_ryd=-482.80803732 molecule_idx=498 crystal_idx=429 pbc="F F F" H 13.55714759 12.63086606 -16.43556214 H 13.59128542 13.86274417 -17.74489777 N 13.94585826 13.45830311 -16.88180037 O 14.34438503 11.89618632 -14.58753416 O 14.50019564 15.64691897 -18.56494708 N 15.00967399 19.16754364 -14.30715432 C 14.93940791 14.09562982 -16.24435546 N 15.31754371 12.59997945 -14.20819830 N 15.41261778 16.03709220 -17.79317047 N 15.44994952 17.87244765 -14.38323370 N 15.79196330 19.97291899 -14.96959448 C 15.59819812 13.74945539 -15.02643257 O 16.02067386 12.37031201 -13.21954389 C 15.61854106 15.27282877 -16.62852654 O 16.13389742 17.04096511 -18.00279114 C 16.54896703 17.90469777 -15.12969467 N 16.56350910 14.62380564 -14.68820218 N 16.76966866 19.18841820 -15.49711611 N 16.58342244 15.52954185 -15.65758814 H 17.48244169 19.59093950 -16.10027858 C 17.40780271 16.72839091 -15.48916024 H 17.95858804 16.92338206 -16.41646153 H 18.10632401 16.48869471 -14.67581842 19 Lattice="24.32055024 0.0 0.0 0.0 24.32055024 0.0 0.0 0.0 24.32055024" Properties=species:S:1:pos:R:3 dft_energy_ryd=-259.29467283 molecule_idx=499 crystal_idx=430 pbc="F F F" H 10.09771652 13.92789044 -11.00664321 O 10.60872544 12.55901150 -8.97765170 H 10.79707977 10.68737147 -12.62608453 N 10.84688658 13.25327419 -11.16255131 C 11.20966755 12.49491439 -10.04779347 O 11.18470027 14.13050780 -13.24218922 H 11.18147849 11.35163619 -14.24386587 C 11.48248262 13.28031062 -12.40639385 C 11.61034396 10.99337152 -13.29886456 H 12.25843155 10.12958420 -13.49489276 N 12.32927383 11.68151426 -10.24035383 C 12.46761591 12.13844814 -12.67619119 H 12.67627352 11.21227874 -9.40357348 C 13.09157241 11.55197460 -11.40518295 H 13.07416718 12.95511709 -14.57743373 C 13.55284836 12.58524785 -13.66316770 O 14.15361164 10.93378214 -11.39018354 H 14.20747097 11.73670666 -13.89299177 H 14.16459141 13.39199605 -13.23892921 15 Lattice="24.08182812 0.0 0.0 0.0 24.08182812 0.0 0.0 0.0 24.08182812" Properties=species:S:1:pos:R:3 dft_energy_ryd=-224.86322792 molecule_idx=500 crystal_idx=431 pbc="F F F" O 9.72663894 12.34598037 -11.77948372 O 10.52879187 12.02782077 -9.40119745 S 10.80960921 12.10943074 -10.83108532 H 11.57543916 9.84467866 -10.55166523 C 11.65277662 10.63663954 -11.29737412 C 12.04388150 13.34261775 -11.06364743 H 12.17005551 13.98916911 -10.19464301 C 12.26283326 10.44632783 -12.49553618 C 12.54984982 11.39875756 -13.53018084 H 12.59784337 9.42497873 -12.70076289 C 12.71450609 13.55513567 -12.22531424 C 12.74783572 12.75050598 -13.41235170 H 12.76337731 10.96806013 -14.51062608 H 13.09815546 13.26360661 -14.31067449 H 13.32480053 14.46268489 -12.26185152 28 Lattice="35.0547372 0.0 0.0 0.0 35.0547372 0.0 0.0 0.0 35.0547372" Properties=species:S:1:pos:R:3 dft_energy_ryd=-196.3496504 molecule_idx=501 crystal_idx=432 pbc="F F F" H 12.59589111 16.31402648 -17.34699964 H 12.88279613 17.40159380 -19.58671360 C 13.56254837 16.72525402 -17.63906278 C 13.72442106 17.33235317 -18.89696551 H 14.50505883 16.23334716 -15.77148479 C 14.63807199 16.67242349 -16.76217615 C 14.95967815 17.86247047 -19.24458965 H 15.08289201 18.36262964 -20.20738807 C 15.92284054 17.16780192 -17.10100486 C 16.09065417 17.78187308 -18.39257076 H 16.56042971 17.15836827 -15.03122702 C 16.93773276 17.14876482 -16.05808199 H 17.14945787 19.27812254 -19.54378392 C 17.29995818 18.45710927 -18.83672645 C 18.28356372 17.12632704 -16.24378202 C 18.57238124 18.16639416 -18.45808530 H 18.62971224 16.02985243 -18.08361986 C 18.93297243 16.97041456 -17.60278859 H 19.14725135 17.44758304 -14.20097062 C 19.33821687 17.28895000 -15.26255362 C 19.78828012 18.91241772 -18.71757545 H 19.80662773 19.84443098 -19.28354364 C 20.46854709 17.08556599 -17.34917951 C 20.56134330 17.27316092 -15.84487710 C 20.85770784 18.33725257 -18.11592571 H 21.03972762 16.20423460 -17.68608653 H 21.50876949 17.41659687 -15.32608380 H 21.87609373 18.72430646 -18.12977843 19 Lattice="29.49940728 0.0 0.0 0.0 29.49940728 0.0 0.0 0.0 29.49940728" Properties=species:S:1:pos:R:3 dft_energy_ryd=-364.5100199 molecule_idx=502 crystal_idx=433 pbc="F F F" H 11.90849640 12.37406699 -14.50405774 O 12.38536370 14.07512386 -12.50882720 N 12.75054312 12.12050424 -13.99456665 S 13.46013297 13.27642087 -13.06810128 H 13.34352210 11.38759949 -14.37532829 H 13.71741454 13.50405815 -16.02624949 C 14.33252891 14.26717397 -15.55011905 C 14.39042630 14.36382706 -14.15559518 O 14.43778229 12.60249701 -12.23490166 H 15.05832399 15.11509359 -17.42048480 C 15.07399731 15.15570300 -16.33337736 H 15.21240139 15.40047544 -12.43797716 C 15.17905886 15.33996589 -13.52563224 C 15.85731197 16.11671774 -15.69498783 C 15.92152548 16.22502977 -14.30272714 H 16.54949751 16.99143708 -13.85476543 O 16.55097930 16.97347502 -17.75736673 N 16.66434301 17.05376793 -16.52374801 O 17.40269401 17.85340612 -15.92753011 20 Lattice="24.4299888 0.0 0.0 0.0 24.4299888 0.0 0.0 0.0 24.4299888" Properties=species:S:1:pos:R:3 dft_energy_ryd=-297.41747309 molecule_idx=503 crystal_idx=434 pbc="F F F" O 10.16228924 11.54545412 -13.45802948 H 10.24813793 14.37313046 -11.37239259 H 10.38394684 13.75666615 -13.04789197 C 10.78299375 11.42345764 -12.41433054 C 10.87988831 13.80113653 -12.06344732 H 10.95328439 9.29323280 -12.32861269 O 11.04179710 12.46185164 -11.53549730 C 11.48380419 10.16946013 -11.93910178 H 11.51166376 10.13788196 -10.84241229 O 12.21117336 15.77020337 -12.20998083 C 12.21236959 14.54269018 -12.21142558 H 12.91745421 10.14389630 -13.58787085 C 12.94536468 10.17207098 -12.49108732 O 13.38668783 12.46517144 -12.89102694 H 13.47787974 9.29578642 -12.10449157 C 13.54625398 13.80409688 -12.36156470 C 13.64335123 11.42626173 -12.01209508 H 14.04330539 13.75969885 -11.37770368 H 14.17605641 14.37808294 -13.05275934 O 14.26029121 11.54776268 -10.96627134 20 Lattice="29.95991712 0.0 0.0 0.0 29.95991712 0.0 0.0 0.0 29.95991712" Properties=species:S:1:pos:R:3 dft_energy_ryd=-261.48709507 molecule_idx=504 crystal_idx=435 pbc="F F F" H 11.57636275 14.85865666 -17.29321567 H 12.15741691 17.23658544 -16.88527894 C 12.44893004 15.10781409 -16.69011772 C 12.77704238 16.44883704 -16.45592042 H 13.00172353 13.02867807 -16.33730211 C 13.24035694 14.07646527 -16.15563772 C 13.89379857 16.79267799 -15.67937665 H 14.14552399 17.83852621 -15.50066738 C 14.33994661 14.43834791 -15.39361997 C 14.68679952 15.77583680 -15.13852485 O 14.93477117 12.62704182 -13.49964325 S 15.53911267 13.36989240 -14.60312572 C 15.89641155 15.91571655 -14.31525105 H 16.28161198 16.89546980 -14.02990933 O 16.32525540 12.64515593 -15.59934663 C 16.48632107 14.76193807 -13.95240787 H 17.48022620 13.84728560 -12.29088370 C 17.71218388 14.48869479 -13.15508934 H 18.15342488 15.42726131 -12.79562982 H 18.45818218 13.95452045 -13.76445405 18 Lattice="26.16512976 0.0 0.0 0.0 26.16512976 0.0 0.0 0.0 26.16512976" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.41351276 molecule_idx=505 crystal_idx=436 pbc="F F F" H 9.96738278 12.06123794 -14.14893976 O 10.68878865 13.60100485 -12.04883510 H 10.83209324 10.89711654 -13.11952559 C 10.91918318 11.53686167 -14.00654497 H 11.13749355 10.91732621 -14.88467524 C 11.77464149 13.44205546 -12.57586537 C 12.02770100 12.54768635 -13.79291095 H 12.14707650 13.20388540 -14.67538417 O 12.88433401 14.08216329 -12.09115338 O 13.27474178 11.78844743 -13.62909681 H 14.01557295 14.51533441 -13.79556853 C 14.13139701 13.94517418 -12.85494449 C 14.38613021 12.48405116 -13.23468097 H 15.06185952 15.58972401 -11.82029108 C 15.24408235 14.52443606 -12.00443485 H 15.29605139 13.99061883 -11.04690161 O 15.47765997 11.94485584 -13.21103143 H 16.19968592 14.39389588 -12.52509111 26 Lattice="29.5486758 0.0 0.0 0.0 29.5486758 0.0 0.0 0.0 29.5486758" Properties=species:S:1:pos:R:3 dft_energy_ryd=-412.2168172 molecule_idx=506 crystal_idx=437 pbc="F F F" H 12.56080121 13.24955223 -14.95654205 H 12.73182892 14.27751481 -13.51780873 H 12.71191019 15.25653390 -16.42667017 H 12.82908218 16.29670687 -14.99024779 C 13.10392385 14.10160970 -14.53257690 C 13.18211027 15.36390128 -15.44251585 O 14.41271933 12.61586358 -12.28786950 C 14.65300196 13.93584804 -14.60413688 H 14.71843898 12.45444522 -16.16565888 C 14.73598662 15.24409622 -15.50205071 O 14.70650313 17.88912748 -15.90218617 H 14.88676140 14.33192936 -17.44432797 H 14.97103272 11.80627902 -14.52875751 C 15.19655728 12.64636329 -15.19688493 N 15.22425373 13.54708932 -12.19106986 H 15.31761646 16.05918799 -17.41577416 N 15.37646508 14.32784124 -13.38487316 C 15.39455835 15.11379858 -16.86555893 N 15.39587470 17.59585204 -14.91525402 N 15.45038691 16.19124502 -14.63004202 C 15.71856491 15.71405234 -13.31041382 O 15.91520318 13.84601804 -11.22656882 O 16.03772957 18.34959934 -14.19623514 O 16.13145675 16.33276959 -12.35693956 H 16.28301950 12.71055074 -15.34597699 H 16.45380075 14.84181266 -16.76264729 28 Lattice="35.978402880000004 0.0 0.0 0.0 35.978402880000004 0.0 0.0 0.0 35.978402880000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-352.06878419 molecule_idx=507 crystal_idx=438 pbc="F F F" O 13.00971410 18.05475902 -19.94967270 H 13.32043732 16.27206171 -17.59069030 H 13.53556124 18.02294114 -17.21488638 C 13.99108427 17.13623663 -17.67121140 S 14.22430582 17.45495097 -19.42558119 O 14.80745388 16.26243704 -20.01033903 H 14.96848518 16.91123896 -17.22698898 H 14.93894415 19.57946216 -19.28435384 N 15.37823355 18.68193817 -19.49599454 H 16.49076404 20.12897002 -17.53383510 C 16.69042394 18.51368050 -18.95612321 C 17.15048174 19.35765055 -17.93658239 H 17.19636274 16.89076965 -20.28105410 C 17.55101839 17.53083547 -19.47640045 C 18.44973496 19.21857378 -17.43791247 H 18.78353586 19.89489781 -16.65134039 C 18.83378147 17.38747107 -18.96343605 C 19.31753503 18.22387066 -17.93113465 H 19.49884551 16.62723034 -19.37014546 H 20.46955841 18.59629883 -15.30025364 C 20.68329465 18.04791158 -17.38526600 H 20.94238208 19.93192823 -16.36176097 C 21.08834409 18.85800409 -16.17266750 N 21.44414070 17.18433823 -17.99543207 H 22.14115060 18.72665179 -15.89594070 N 22.72956404 16.97127991 -17.58681617 H 22.94355056 17.09881066 -16.59234104 H 23.07543754 16.08892689 -17.95596507 14 Lattice="23.923914840000002 0.0 0.0 0.0 23.923914840000002 0.0 0.0 0.0 23.923914840000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.87216942 molecule_idx=508 crystal_idx=439 pbc="F F F" H 9.58434179 9.64971034 -10.55728627 H 10.24814844 12.28504272 -13.29264959 O 10.52108540 9.90364562 -10.47882412 N 10.63144770 10.91065648 -11.48559027 N 11.16577122 12.68889378 -13.45874944 H 11.22867375 13.56957997 -13.95847400 C 11.84783085 11.38694896 -11.49780640 C 12.11044883 12.45586949 -12.49371725 H 12.64769823 10.43178857 -9.87867235 N 12.88435322 10.96771173 -10.70635624 N 13.25530285 13.07343447 -12.37472892 O 13.36744123 14.07509593 -13.38676678 H 13.70954491 11.56002424 -10.68858055 H 14.22996038 14.47364630 -13.17384656 14 Lattice="21.53695824 0.0 0.0 0.0 21.53695824 0.0 0.0 0.0 21.53695824" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.19001326 molecule_idx=509 crystal_idx=440 pbc="F F F" O 8.94350601 9.75445768 -11.99563027 H 9.01131352 12.24689210 -11.00011761 N 9.85144851 9.15013239 -11.37980641 O 9.96818388 7.91222873 -11.31754023 H 9.99506254 12.04862068 -12.46732795 C 10.03196128 12.28123204 -11.39798179 H 10.46766831 13.27485594 -11.24120079 C 10.83085992 9.92619619 -10.68684346 N 10.88580961 11.31670202 -10.69860306 C 11.87168232 9.48880165 -9.87630093 C 11.94715755 11.63381424 -9.90255954 H 12.12647170 8.46120223 -9.63955800 H 12.23330084 12.66842466 -9.73308985 N 12.56115122 10.56201676 -9.38901745 13 Lattice="24.112257120000002 0.0 0.0 0.0 24.112257120000002 0.0 0.0 0.0 24.112257120000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-171.91133824 molecule_idx=510 crystal_idx=441 pbc="F F F" H 9.36160443 13.73716914 -13.67837642 C 10.18912481 13.22291307 -13.20063180 S 10.54521593 13.54097759 -11.53395007 H 10.99427743 11.96015086 -14.76886079 C 11.05072364 12.29874474 -13.73540462 C 11.87047380 12.41431756 -11.56254536 C 12.02492699 11.82463091 -12.80107502 O 12.57716722 12.25426949 -10.40400291 H 12.79323674 11.09281200 -13.03351015 H 13.19711426 10.27326429 -10.70214665 C 13.62437340 11.26641982 -10.48631653 H 14.11403052 11.26822235 -9.50724504 H 14.34627482 11.53465213 -11.27447863 34 Lattice="50.7788568 0.0 0.0 0.0 50.7788568 0.0 0.0 0.0 50.7788568" Properties=species:S:1:pos:R:3 dft_energy_ryd=-260.77232919 molecule_idx=511 crystal_idx=442 pbc="F F F" H 22.81441229 25.87133749 20.56184221 H 22.76390491 29.51154699 22.12332218 H 22.97794209 29.25728712 20.37722369 H 23.01647669 27.31512434 19.54246975 C 23.41300003 29.05325349 21.36199308 C 23.44935652 26.75132287 20.37631927 N 23.49551680 27.60959882 21.55469092 C 23.95942987 27.10469474 22.75384419 H 23.97114877 29.01271275 23.81295072 H 24.12488945 25.03959251 22.06887772 C 24.15663244 27.94338796 23.88250728 C 24.25008185 25.71941600 22.90871586 H 24.40603166 29.53607443 21.41990084 H 24.45401871 26.39740484 20.08035656 C 24.58964592 27.41394762 25.08935389 C 24.69807570 25.21220598 24.11852524 H 24.72836082 28.08529666 25.93880532 C 24.88421380 26.03961828 25.25147163 H 24.90467754 24.14376003 24.18984119 H 25.36229774 26.31289012 27.33065967 C 25.37697825 25.56849080 26.52624292 C 25.89274449 24.33820643 26.83500260 H 25.96444767 23.56208485 26.06702071 H 26.31341509 24.81082825 28.89466650 C 26.40595086 24.02932288 28.13119684 C 27.03222292 22.86101272 28.48763919 H 27.14699925 22.06585182 27.74435230 H 27.44518761 23.44684265 30.52249155 C 27.58233292 22.64401498 29.78704714 C 28.27793923 21.53860316 30.19078350 H 28.46598786 20.70045706 29.51528352 H 28.58536806 22.33506939 32.18902366 C 28.80542775 21.44588760 31.54081952 O 29.45105082 20.48902085 31.99092527 11 Lattice="18.57190356 0.0 0.0 0.0 18.57190356 0.0 0.0 0.0 18.57190356" Properties=species:S:1:pos:R:3 dft_energy_ryd=-63.98388909 molecule_idx=512 crystal_idx=443 pbc="F F F" H 7.40515441 8.79979818 -10.48311613 H 8.17188080 8.27695745 -7.94260177 C 8.31107341 9.09678462 -9.95937985 C 8.88728171 8.35826124 -8.78045265 H 8.95355823 10.87745430 -11.04627088 C 9.10585213 10.15862527 -10.24256866 H 9.15672279 7.31981485 -9.04740349 C 10.10960702 9.16169113 -8.42321168 C 10.22186488 10.19798206 -9.29087010 H 10.78131307 8.91875963 -7.60298466 H 11.01066676 10.94884658 -9.29611534 19 Lattice="28.9191924 0.0 0.0 0.0 28.9191924 0.0 0.0 0.0 28.9191924" Properties=species:S:1:pos:R:3 dft_energy_ryd=-320.75498003 molecule_idx=513 crystal_idx=444 pbc="F F F" H 12.56455455 14.52888758 -13.92206551 H 12.64329139 16.53765131 -15.45345592 H 12.93847455 12.31937530 -14.19204274 H 13.25100697 14.15237284 -15.53578955 C 13.43290072 14.69183184 -14.58743761 C 13.52193604 16.19280583 -14.89404451 N 13.75011778 12.06143389 -13.63855888 H 14.02064537 11.08609758 -13.73726057 O 14.88556557 15.65108145 -17.08318676 H 13.64115583 16.78966420 -13.98069750 S 14.95861674 16.55447704 -15.94227012 N 14.67536543 14.23459670 -13.95628180 C 14.77950887 12.98777195 -13.60259777 O 15.05860550 17.98479857 -16.15498656 H 15.76301147 15.26342359 -14.46737458 N 15.98990342 12.49016233 -13.14289623 H 15.93548400 11.78556284 -12.41067457 O 16.13553293 16.11670178 -14.96303817 H 16.69028426 13.20726458 -12.97130200 19 Lattice="28.9191924 0.0 0.0 0.0 28.9191924 0.0 0.0 0.0 28.9191924" Properties=species:S:1:pos:R:3 dft_energy_ryd=-320.75498003 molecule_idx=514 crystal_idx=444 pbc="F F F" H 12.56455455 14.38016097 -13.92206551 H 12.64329139 12.37139724 -15.45345592 H 12.93847455 16.58967325 -14.19204274 H 13.25100697 14.75667571 -15.53578955 C 13.43290072 14.21721671 -14.58743761 C 13.52193604 12.71624272 -14.89404451 N 13.75011778 16.84761466 -13.63855888 H 14.02064537 17.82295097 -13.73726057 O 14.88556557 13.25796710 -17.08318676 H 13.64115583 12.11938435 -13.98069750 S 14.95861674 12.35457151 -15.94227012 N 14.67536543 14.67445185 -13.95628180 C 14.77950887 15.92127660 -13.60259777 O 15.05860550 10.92424998 -16.15498656 H 15.76301147 13.64562496 -14.46737458 N 15.98990342 16.41888622 -13.14289623 H 15.93548400 17.12348571 -12.41067457 O 16.13553293 12.79234677 -14.96303817 H 16.69028426 15.70178397 -12.97130200 20 Lattice="28.35564732 0.0 0.0 0.0 28.35564732 0.0 0.0 0.0 28.35564732" Properties=species:S:1:pos:R:3 dft_energy_ryd=-328.8526404 molecule_idx=515 crystal_idx=445 pbc="F F F" S 11.83909153 10.84424880 -13.39871116 H 11.84201121 11.84629457 -16.32096401 N 12.25835143 12.44917788 -15.61937435 C 12.35530349 12.15014312 -14.28285047 H 12.53893488 13.01305622 -11.93376349 N 12.76193460 13.67733193 -15.97450446 N 12.98872037 13.30044977 -13.79812787 C 13.18905509 14.18524872 -14.83832871 N 13.24560700 13.56490692 -12.44791296 H 13.36159263 16.04310197 -13.81357318 H 13.66890692 16.10703767 -15.58531626 C 13.82069513 15.52622743 -14.66725316 H 14.15063686 13.13615262 -12.21478616 N 15.25497037 15.43837814 -14.38793329 H 15.43198058 16.07693507 -12.33832064 C 15.92749336 15.72600045 -13.23879541 N 16.12618253 15.01970241 -15.34714946 N 17.23185954 15.51358879 -13.40576621 C 17.29822813 15.08418987 -14.70650718 H 18.22844813 14.81783138 -15.20006539 21 Lattice="29.09377548 0.0 0.0 0.0 29.09377548 0.0 0.0 0.0 29.09377548" Properties=species:S:1:pos:R:3 dft_energy_ryd=-210.82933219 molecule_idx=516 crystal_idx=446 pbc="F F F" N 12.03524974 14.34290916 -17.91148713 N 12.22538720 14.31250941 -16.56726034 N 12.79527050 15.29707621 -18.45164713 H 12.95622611 15.57415506 -14.22944210 C 13.11777736 15.30075201 -16.35256731 N 13.51109973 15.92192923 -17.48106395 C 13.73274021 15.54255329 -15.00983124 H 13.96312037 15.28763439 -12.33163685 H 14.10612619 13.49942592 -12.30722295 H 14.28625117 16.49627799 -15.02750525 H 14.12671788 13.42297372 -14.73078660 C 14.65987888 14.44537876 -12.29080202 C 14.68072270 14.36901417 -14.80122501 H 15.29756608 14.50515512 -11.40153478 N 15.52206422 14.47991790 -13.51723920 H 15.40165231 14.31476488 -15.62751942 H 15.97802010 15.40272668 -13.56104009 H 16.08502276 12.44901200 -13.45268195 C 16.58501375 13.42416599 -13.47039032 H 17.18841093 13.55901786 -12.56513691 H 17.20393903 13.51090755 -14.37023679 16 Lattice="24.9507216 0.0 0.0 0.0 24.9507216 0.0 0.0 0.0 24.9507216" Properties=species:S:1:pos:R:3 dft_energy_ryd=-191.4198317 molecule_idx=517 crystal_idx=447 pbc="F F F" H 10.68722417 15.02507737 -11.50434071 O 10.47831864 12.10979615 -11.40755758 H 10.60267801 14.21818207 -9.92112755 C 11.20735406 14.32709302 -10.82855156 C 11.33654872 12.98517225 -11.52445723 H 11.75438981 11.20714288 -13.61243103 H 12.18872329 14.76130824 -10.59402799 H 12.70352023 10.62414798 -12.27124544 C 12.66419813 11.42034360 -13.02824062 C 12.57694150 12.79808215 -12.38231197 H 12.60132027 13.59427276 -13.14561602 H 13.46106655 12.99970888 -11.75492912 C 13.85093679 11.29277137 -13.95320091 O 14.05516150 9.98360975 -14.32095839 O 14.55777126 12.20679017 -14.36152920 H 14.82015737 9.99281160 -14.93578485 18 Lattice="22.49851464 0.0 0.0 0.0 22.49851464 0.0 0.0 0.0 22.49851464" Properties=species:S:1:pos:R:3 dft_energy_ryd=-193.83277892 molecule_idx=518 crystal_idx=448 pbc="F F F" N 9.65668600 8.70660739 -11.78960759 H 9.57300114 10.56450942 -12.85468965 C 10.04735416 9.92838369 -12.11695777 H 10.33602046 12.80591843 -12.24666540 N 10.53922908 8.24003560 -10.82671959 H 10.32002839 13.33321672 -10.08151331 O 10.64523247 12.58015957 -9.55630161 N 11.16499395 10.29525205 -11.40367925 C 11.36544868 12.50979367 -12.49352587 H 11.35788575 12.04508105 -13.48784517 C 11.42417792 9.20036479 -10.61239607 H 11.98885415 13.41303833 -12.53610262 C 11.92234769 11.55898606 -11.43466961 C 11.94369146 12.21786462 -10.03930233 H 12.25361976 9.15438789 -9.91327741 H 12.34631687 11.51384839 -9.29813522 H 12.61901894 13.09219297 -10.08834132 H 12.96549518 11.30976140 -11.68967209 12 Lattice="20.63948796 0.0 0.0 0.0 20.63948796 0.0 0.0 0.0 20.63948796" Properties=species:S:1:pos:R:3 dft_energy_ryd=-190.00457486 molecule_idx=519 crystal_idx=449 pbc="F F F" O 8.90373111 11.15248040 -8.36479517 H 8.96862567 12.12653486 -8.38882520 C 9.64550706 10.63605222 -9.38852178 N 9.61754408 9.26461959 -9.39788156 C 10.30302941 8.69565594 -10.35858382 H 10.32770640 12.50665044 -10.24934115 C 10.33398961 11.41872448 -10.29515819 H 10.32570949 7.60496590 -10.42340926 N 11.00748323 9.37122616 -11.30242965 C 11.09070912 10.80306567 -11.35337664 H 11.51556322 8.87329127 -12.03309197 O 11.75957836 11.34590976 -12.24376225 10 Lattice="17.08490448 0.0 0.0 0.0 17.08490448 0.0 0.0 0.0 17.08490448" Properties=species:S:1:pos:R:3 dft_energy_ryd=-136.79995476 molecule_idx=520 crystal_idx=450 pbc="F F F" H 8.03754763 7.11098716 -6.36075663 O 8.24108074 8.07285278 -6.36343815 N 8.39793288 7.31127737 -8.58334911 N 8.42120329 8.32223700 -7.71738372 H 8.67892548 10.44005132 -7.64346351 C 8.63904508 9.54689196 -8.25437161 C 8.61511786 7.91945456 -9.77803218 C 8.77322584 9.30982944 -9.62630418 H 8.64214241 7.31704035 -10.67980097 H 8.95607997 10.05167923 -10.39540111 36 Lattice="32.91290604 0.0 0.0 0.0 32.91290604 0.0 0.0 0.0 32.91290604" Properties=species:S:1:pos:R:3 dft_energy_ryd=-488.75421183 molecule_idx=521 crystal_idx=451 pbc="F F F" H 13.09212176 17.27471790 -18.44495582 H 13.29862954 15.59886786 -15.57381393 H 13.36209974 14.43733287 -14.23390898 H 13.59762502 18.99092040 -18.39078840 H 13.79308398 17.92482036 -16.94828864 C 13.83497823 17.98042613 -18.04383198 C 13.95045328 15.17014081 -14.79806858 H 14.29818064 15.97340808 -14.13934873 O 15.02203916 13.40195418 -16.08126550 C 15.09416759 14.47064238 -15.48952835 C 15.20480619 17.58959914 -18.53804442 O 15.65211165 16.46980965 -17.87540976 H 15.65755907 18.16025477 -13.53272251 O 15.84886981 18.15631849 -19.41005849 H 15.78392454 19.41223503 -14.79655104 O 16.24846081 15.21160805 -15.40370347 C 16.33589727 18.88217182 -14.01232353 H 16.66698239 13.78154830 -18.03695283 H 16.68664989 19.57927177 -13.24340415 H 16.90440359 15.85983314 -19.41692245 C 16.93625682 15.96661832 -18.32327437 C 17.26639173 14.62032830 -17.67504392 C 17.38114111 14.67790679 -16.13765219 O 17.32129634 17.78849982 -15.88515376 C 17.51831861 18.12821451 -14.56592664 H 17.59367389 13.66456014 -15.76852211 C 18.19426748 16.78453742 -17.96987955 H 18.32306945 17.67067294 -18.59707541 C 18.40251463 17.01959926 -16.47245356 O 18.52328127 17.82436680 -13.93700490 C 18.60885578 15.57640398 -15.96888758 N 18.70466863 14.41937351 -18.08939956 H 19.08111415 15.52691579 -14.98466472 N 19.29452568 15.79384781 -18.27868720 H 19.34205929 17.56679673 -16.31020653 N 19.55629538 15.02625101 -17.00705087 12 Lattice="22.38844104 0.0 0.0 0.0 22.38844104 0.0 0.0 0.0 22.38844104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-211.18288083 molecule_idx=522 crystal_idx=452 pbc="F F F" H 9.12167550 13.72666391 -11.93671929 C 9.77226579 12.96492420 -11.49636686 O 9.94607394 13.01391128 -10.19219531 H 10.36303050 11.81492847 -13.25935365 C 10.42646333 11.96467735 -12.18546524 C 11.19457910 11.15129369 -11.32621308 S 11.11637192 11.61148821 -9.65113281 C 12.01937168 10.03595766 -11.58330224 H 12.18180538 9.62557382 -12.57621609 O 12.29864436 10.15693524 -9.29950075 C 12.59023955 9.54396737 -10.42742166 H 13.26589558 8.68609534 -10.36252961 24 Lattice="33.3626202 0.0 0.0 0.0 33.3626202 0.0 0.0 0.0 33.3626202" Properties=species:S:1:pos:R:3 dft_energy_ryd=-265.20890245 molecule_idx=523 crystal_idx=453 pbc="F F F" H 13.62985275 14.32944231 -17.25660472 H 13.83310134 13.71508283 -18.99357173 H 14.34058980 16.79327089 -17.64481291 C 14.29430033 13.92808216 -18.02739378 O 15.23677617 18.96091704 -16.48552469 C 15.34693924 16.71402861 -17.23139087 H 15.62598804 12.96852511 -16.50278778 C 15.49112908 13.11975811 -17.57572128 C 15.87651645 17.89517644 -16.57891272 H 15.88913358 12.33496584 -18.22016606 N 15.64272763 14.47993897 -18.07912808 C 16.07719111 15.56449704 -17.35537718 C 17.27824575 17.79134457 -15.99996406 N 17.71268915 18.87538068 -15.27632017 H 17.46620356 21.02049437 -15.13524980 C 17.47905299 15.46041543 -16.77661995 C 17.86433164 20.23567533 -15.77974931 H 17.72946927 20.38693580 -16.85264676 C 18.00869655 16.64116804 -16.12435695 O 18.11887660 14.39452695 -16.87018469 C 19.06114461 19.42748964 -15.32805284 H 19.01498580 16.56225940 -15.71081079 H 19.52232681 19.64044259 -14.36180214 H 19.72566216 19.02611231 -16.09878116 22 Lattice="31.81322844 0.0 0.0 0.0 31.81322844 0.0 0.0 0.0 31.81322844" Properties=species:S:1:pos:R:3 dft_energy_ryd=-323.45684047 molecule_idx=524 crystal_idx=454 pbc="F F F" O 12.98892018 12.96585058 -13.98936729 H 13.19912670 14.68533773 -15.67025769 N 14.10585864 13.29996545 -13.56245443 C 14.18418588 15.02364407 -15.35437079 H 14.38872651 16.54584840 -16.86765020 O 14.68443878 12.77195288 -12.59826592 C 14.80379631 14.41234431 -14.26031627 C 14.85124945 16.05884145 -16.00765412 C 16.06353276 14.80566226 -13.80784968 C 16.11602839 16.48689385 -15.56743949 H 16.26845227 18.58189983 -16.06366478 N 16.38766251 18.35636886 -18.63979028 H 16.50702193 14.29627922 -12.95456108 C 16.71434721 15.84853540 -14.47015522 N 16.68212197 17.82905349 -19.87026601 C 16.81500224 17.64677932 -16.25557191 C 16.88837653 17.50888851 -17.74265618 N 17.33085649 16.70366944 -19.75953088 N 17.47025022 16.48845327 -18.42284757 H 17.69729050 16.17653715 -14.12881711 H 17.82642170 17.76879819 -15.83830544 H 17.94137935 15.65344293 -18.08325409 32 Lattice="36.18849528 0.0 0.0 0.0 36.18849528 0.0 0.0 0.0 36.18849528" Properties=species:S:1:pos:R:3 dft_energy_ryd=-200.97953835 molecule_idx=525 crystal_idx=455 pbc="F F F" H 14.42319541 20.18192766 17.90304114 H 14.66570255 20.38809197 20.22293494 H 14.82373144 19.32433490 15.80911650 C 15.22392226 19.59752419 18.36773321 C 15.39191340 19.74771536 19.71464878 H 15.46825202 17.57706615 14.29893206 C 15.61754265 18.65012710 16.15127794 C 15.92099930 18.70126710 17.48103029 H 16.07037453 19.03353040 21.63142470 C 16.14966982 17.77045266 15.13235976 C 16.37676361 19.13965320 20.58430187 H 16.64061813 18.00053468 17.90788715 C 17.38708118 17.19799547 15.04616280 H 17.56919651 16.54750056 14.18522627 C 17.65284793 18.75911085 20.28628976 H 18.05172275 18.92015905 19.28365018 H 18.11589955 18.22974028 22.31380868 H 18.43451264 18.12300898 16.72218606 C 18.52308157 17.40410254 15.90647769 C 18.53929561 18.25839877 21.30450860 H 19.21513452 17.24266004 18.51659129 C 19.72211593 16.80333550 15.65062771 H 19.76310905 16.15427210 14.76746215 C 19.84870993 17.89057944 21.17636678 C 20.26379002 17.46907963 18.71384218 H 20.37957582 17.67556223 22.10774072 C 20.66024635 17.78268215 19.98210690 C 20.98104149 16.97633408 16.34254758 C 21.21731039 17.31231051 17.64589089 H 21.73787733 17.90922330 20.13857389 H 21.86480215 16.77804734 15.72955772 H 22.26600745 17.41971510 17.94173693 14 Lattice="21.32194428 0.0 0.0 0.0 21.32194428 0.0 0.0 0.0 21.32194428" Properties=species:S:1:pos:R:3 dft_energy_ryd=-190.02002954 molecule_idx=526 crystal_idx=456 pbc="F F F" H 8.82285001 9.36149424 -10.11341319 H 9.12186512 10.34988225 -12.29468103 C 9.85232778 9.54453801 -10.46376985 N 9.78963332 10.53605439 -11.54795333 H 10.25755447 8.59457400 -10.85224965 H 10.24423935 10.87085314 -8.78112647 O 10.63967779 12.09186949 -12.98150477 C 10.71948563 11.48258698 -11.90373563 C 10.70536928 10.01006274 -9.28957600 H 10.81214184 9.19379724 -8.56380002 H 11.42188484 12.65657512 -10.25844880 C 11.80556836 11.84225284 -10.89434783 S 12.37755515 10.47260707 -9.83488320 H 12.66444730 12.22745264 -11.45511046 38 Lattice="30.55696056 0.0 0.0 0.0 30.55696056 0.0 0.0 0.0 30.55696056" Properties=species:S:1:pos:R:3 dft_energy_ryd=-403.64753172 molecule_idx=527 crystal_idx=457 pbc="F F F" O 12.56204880 17.56564730 -14.38371125 H 12.80025171 15.20664928 -13.42067583 H 12.84926388 13.66377478 -14.29351380 H 12.88791826 15.58792826 -15.89521829 C 13.43372622 14.56427527 -14.04864714 N 13.79274791 17.58373181 -14.24295804 C 13.79776559 15.29762029 -15.35275310 H 14.06395688 17.60751587 -16.87677643 H 14.07558089 13.47165748 -16.49691316 H 14.08903146 15.38359386 -18.10813362 O 14.41191516 18.39766450 -13.54387208 H 14.46829603 13.64451424 -12.36942525 C 14.63028919 16.56491417 -15.06186119 C 14.65141217 14.38069632 -16.27582804 C 14.72143290 14.17418238 -13.29941545 H 14.96304620 16.10839657 -12.31605255 C 14.99062535 17.31075191 -16.36280942 H 14.99669212 12.33383872 -14.44611571 C 15.01607011 15.11323086 -17.57902885 C 15.53694245 15.43978260 -12.97398267 H 15.55632042 18.21917275 -16.10689547 C 15.56238790 13.24226021 -14.19020315 H 15.58996500 14.44461858 -18.23696042 C 15.83158114 16.37883080 -17.25359738 C 15.90159950 16.17231587 -14.27718479 C 15.92272300 13.98809848 -15.49115223 H 16.08471744 16.90849847 -18.18358765 O 16.14109373 12.15534557 -17.00913817 H 16.46398123 15.16941933 -12.44487820 H 16.47743105 17.08135370 -14.05610046 H 16.48905730 12.94549959 -13.67623595 C 16.75524670 15.25539253 -15.20026039 N 16.76026932 12.96928256 -16.31005281 C 17.11928883 15.98873769 -16.50436626 H 17.66509268 14.96508372 -14.65779431 H 17.70375062 16.88923985 -16.25949948 H 17.75276119 15.34636060 -17.13233774 O 17.99095987 12.98736338 -16.16930318 29 Lattice="32.84733816 0.0 0.0 0.0 32.84733816 0.0 0.0 0.0 32.84733816" Properties=species:S:1:pos:R:3 dft_energy_ryd=-438.47740102 molecule_idx=528 crystal_idx=458 pbc="F F F" H 13.31334094 16.39220429 -16.28133658 H 13.60010446 17.18095150 -13.75996767 C 14.12324096 16.14193541 -15.60245134 C 14.26659190 16.53407178 -14.32431445 O 14.67359127 17.17893248 -18.31978879 H 15.22678201 14.00884416 -14.38196662 H 15.29811825 14.73212847 -16.87700468 C 15.40528406 15.43636803 -16.04425826 C 15.62217438 16.08364857 -13.83786480 H 15.83324282 16.05524806 -12.76396837 O 15.85240538 19.12846091 -17.22608744 C 15.88320081 14.83173500 -14.69396836 S 15.86418276 17.74830001 -17.68821460 O 16.42255299 18.64274069 -14.47096950 C 16.46957079 16.52415567 -16.37141202 S 16.83304845 17.25766901 -14.63393304 H 16.86699847 15.79194035 -20.24431719 H 16.93133426 14.50423443 -14.69060270 C 17.23406365 16.04525644 -19.25249931 C 17.37644294 17.45779466 -18.73707384 H 17.40664032 14.11929655 -18.25085966 H 17.46632394 18.28841941 -19.44404432 C 17.49390723 15.20386707 -18.23701925 C 17.81343767 16.02089618 -16.98847385 O 18.19873675 16.86227929 -14.27711955 C 18.42831413 17.29836696 -17.62335216 H 18.43518267 15.53124875 -16.23279107 H 18.48987361 18.15313680 -16.93571611 H 19.41625167 17.09080839 -18.05356384 29 Lattice="32.84733816 0.0 0.0 0.0 32.84733816 0.0 0.0 0.0 32.84733816" Properties=species:S:1:pos:R:3 dft_energy_ryd=-438.47740102 molecule_idx=529 crystal_idx=458 pbc="F F F" H 13.77876440 16.07212452 -14.34720512 H 14.41529388 17.61242601 -18.46480355 H 14.53312919 15.63551549 -16.79541881 H 14.63953140 17.56968470 -14.85961100 C 14.72951520 16.48578532 -14.70822826 C 15.23263506 15.70443872 -15.95467770 C 15.49236086 17.46544542 -18.41557228 C 15.63433326 14.37560711 -15.31475715 H 15.71010687 13.44380479 -15.86744199 H 15.88667277 16.44508896 -12.73751516 C 15.88238929 16.08434746 -13.77117721 H 15.95540187 16.45150155 -20.29323057 H 15.99136047 18.58589427 -16.54322013 C 16.03136292 14.60910505 -14.05150718 C 16.26979285 16.89090577 -19.34946638 C 16.34290926 17.77368133 -17.18672732 H 16.50900793 13.90500161 -13.37531213 C 16.53136497 16.45319407 -16.37382422 O 16.80263367 14.30329646 -18.03358346 S 17.30357594 16.89045136 -14.67044895 O 17.21222696 18.34543964 -14.51741988 C 17.67225444 16.79701263 -18.79675936 S 17.61053171 15.42010683 -17.54306457 H 17.75194138 18.94323743 -18.40939184 C 17.73234242 18.00413251 -17.84204621 H 18.51169568 16.60606323 -19.47255524 O 18.56281453 16.21868634 -14.39379550 H 18.57064437 17.97624790 -17.13230211 O 18.94834598 15.17671284 -17.02387610 24 Lattice="31.887528120000002 0.0 0.0 0.0 31.887528120000002 0.0 0.0 0.0 31.887528120000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-413.38773889 molecule_idx=530 crystal_idx=459 pbc="F F F" H 13.97121181 14.36966405 -19.66611368 H 13.97589971 17.71540292 -15.35668092 O 14.66238149 14.64564031 -15.57762439 O 14.59649552 14.89440149 -19.12190604 O 14.80360539 18.15538422 -15.09253158 H 14.77873320 16.19867413 -16.91512788 H 15.19810340 13.83891207 -15.42722085 H 15.01446844 16.45824446 -13.85753774 O 15.13013213 12.78085585 -18.42769567 C 15.29731033 13.98467949 -18.36264764 C 15.46530796 15.52256913 -16.38236129 C 15.61897079 17.16517908 -14.44752089 C 16.26433440 14.71832311 -17.43575304 C 16.41796227 16.36050400 -15.50066124 C 16.58619716 17.89923872 -13.52119588 O 16.75353303 19.10309866 -13.45668072 H 16.86902274 15.42543285 -18.02528855 H 16.68555748 18.04392460 -16.45618077 H 17.10431663 15.68435607 -14.96765763 O 17.07932484 13.72771455 -16.79096589 O 17.28702732 16.98975335 -12.76166163 O 17.22117377 17.23714426 -16.30541082 H 17.90735988 14.16741836 -16.52672996 H 17.91260435 17.51451823 -12.21787944 17 Lattice="25.8749694 0.0 0.0 0.0 25.8749694 0.0 0.0 0.0 25.8749694" Properties=species:S:1:pos:R:3 dft_energy_ryd=-287.11750126 molecule_idx=531 crystal_idx=460 pbc="F F F" H 9.91108241 13.23906028 -14.46273237 O 10.02069162 14.58201276 -12.35246981 N 10.82437550 13.19719629 -14.01069400 C 10.96659314 13.92131670 -12.79677082 O 11.56775137 11.76361164 -15.67819626 C 11.77419601 12.40202981 -14.64533097 C 12.28440434 13.79081020 -12.18844197 H 12.48050682 14.31769425 -11.25938306 N 13.01062798 12.39609536 -13.98543496 C 13.24865656 13.04604878 -12.79399399 H 13.72916643 11.78319015 -14.36762185 H 14.06649421 12.30325620 -10.48363729 O 14.69367675 12.97625529 -10.81635457 C 14.66108750 12.93119114 -12.22988216 O 15.22083690 11.72259697 -12.75805657 H 15.25765869 13.80433538 -12.54501883 H 16.16267390 11.70377901 -12.50646062 15 Lattice="25.090959599999998 0.0 0.0 0.0 25.090959599999998 0.0 0.0 0.0 25.090959599999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-311.4064861 molecule_idx=532 crystal_idx=461 pbc="F F F" O 9.51941219 14.36077680 -12.74665797 N 10.54271696 13.82473229 -13.12940117 O 10.92860034 13.87374693 -14.63717062 H 10.99936309 13.04506806 -10.45348239 C 11.54744407 13.12867666 -12.56919347 C 11.73680498 12.76016468 -11.20155782 N 12.10512879 13.21726899 -14.80582903 C 12.46185432 12.79125268 -13.61049077 C 12.86228299 12.04609209 -10.89200382 H 13.08378004 11.72278300 -9.87723737 N 13.58491959 12.06963643 -13.24166972 C 13.79558650 11.69797836 -11.92614901 N 14.61995441 11.60532108 -14.00376139 N 14.94464538 11.01509689 -11.88352579 N 15.40979080 10.98368951 -13.16415396 17 Lattice="26.27308656 0.0 0.0 0.0 26.27308656 0.0 0.0 0.0 26.27308656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-233.19189796 molecule_idx=533 crystal_idx=462 pbc="F F F" H 10.99169380 14.87031978 -11.33146860 H 11.31503662 13.08938096 -13.45926601 H 11.30273166 13.42268736 -10.34603408 C 11.78403700 14.25425494 -10.88295615 O 11.86940800 12.15225559 -15.53588111 N 12.25329974 13.27507071 -13.11287360 H 12.33019515 14.86234448 -10.15268117 C 12.72485236 13.73943304 -11.92260082 C 13.04018671 12.24780077 -15.13793509 N 13.30796162 12.81091171 -13.86245317 H 14.07501957 11.43652010 -16.69235921 C 14.10228540 13.61845769 -11.90750501 N 14.17058215 11.86865330 -15.78151763 C 14.53355036 13.01732765 -13.14431262 H 14.76842277 13.92470489 -11.11059107 H 15.07241259 11.99985995 -15.29915768 O 15.65086034 12.70255294 -13.61294272 18 Lattice="29.97161244 0.0 0.0 0.0 29.97161244 0.0 0.0 0.0 29.97161244" Properties=species:S:1:pos:R:3 dft_energy_ryd=-327.2238126 molecule_idx=534 crystal_idx=463 pbc="F F F" H 11.57937328 16.03665862 -13.67251703 H 12.01155331 14.97334306 -12.26860988 C 12.38529772 15.67366364 -13.02673178 H 12.90211746 16.50206247 -12.52557180 O 13.29698624 14.98942431 -13.92918172 H 13.99681995 13.39635803 -15.99019427 C 14.40291384 14.43788396 -13.36838631 S 14.82391384 14.43290864 -11.76788011 N 14.86658173 13.82216475 -15.68109670 N 15.15528240 13.80169296 -14.32724566 S 15.14234810 14.59651920 -18.20676614 C 15.58279484 14.53581853 -16.61266754 H 16.03802223 13.39221076 -14.03352038 O 16.67430562 15.09885299 -16.03619656 H 16.98748707 16.68099715 -17.38197350 C 17.54813163 15.86305164 -16.91163716 H 17.95804989 15.21347430 -17.69603758 H 18.33513256 16.24002685 -16.25089761 10 Lattice="16.39286964 0.0 0.0 0.0 16.39286964 0.0 0.0 0.0 16.39286964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-140.24249981 molecule_idx=535 crystal_idx=464 pbc="F F F" O 6.34105769 8.76976819 -6.77411600 H 6.96765898 7.85860294 -9.19125290 C 7.45242904 8.48571786 -7.18954876 C 7.79225932 8.38460420 -8.68876789 O 8.52105511 8.25346313 -6.38235300 H 7.80519905 9.41426306 -9.07394352 H 9.03955912 6.77212790 -9.10524430 N 9.12005276 7.76501196 -8.88258964 H 9.64981337 8.21457206 -9.62830467 H 9.25453055 8.02548371 -7.02749429 48 Lattice="38.357368560000005 0.0 0.0 0.0 38.357368560000005 0.0 0.0 0.0 38.357368560000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-335.75900204 molecule_idx=536 crystal_idx=465 pbc="F F F" H 14.83563864 18.91442844 -19.63643667 H 15.67145429 17.88425343 -17.49337229 H 15.72830713 16.58639905 -19.62574606 C 15.84523995 19.31462794 -19.81675314 H 15.90092138 20.31727024 -19.37146699 H 15.99959615 19.40295129 -20.90168410 C 16.68346769 18.26956517 -17.68653284 C 16.73769628 16.97480603 -19.82853485 H 16.78505712 19.24370516 -17.18872144 H 16.88747010 17.02308624 -20.91625696 C 16.90875773 18.37412124 -19.20870252 H 17.41082216 17.58540947 -17.22999819 H 17.40462352 21.35604057 -18.02358229 H 17.47832217 16.28117659 -19.40657997 H 17.91160377 21.73015734 -19.71399327 C 18.25359842 21.46869861 -18.70736389 H 18.24665181 20.18944274 -21.72160130 N 18.26789364 18.81427974 -19.61010244 H 18.95713161 22.20607408 -18.30778891 H 19.00547460 17.95828859 -15.50147940 H 19.06034534 21.78875346 -21.69475449 S 19.08608385 19.85707959 -18.83025983 C 19.14874066 20.74021351 -22.01506854 H 19.23540126 20.72038247 -23.11131439 H 19.42837111 16.95204642 -17.80576535 N 19.63248478 19.76592632 -17.39765012 H 19.64359628 18.04779847 -21.52819189 C 20.03477345 18.34195874 -15.49082043 H 20.05690630 19.25560190 -14.88107788 N 20.36598531 20.08922529 -19.89171034 C 20.38731547 20.07847973 -21.39028189 C 20.44724414 17.35700731 -17.76197805 C 20.49871744 18.65029882 -16.92355725 C 20.51033157 18.62411735 -21.87303083 H 20.55819020 18.59686122 -22.97185319 H 20.69066979 17.58837588 -15.03074317 H 20.78300679 17.54203396 -18.79090287 H 21.00317331 20.76066903 -19.46161643 H 21.10811246 16.60663558 -17.30196102 H 21.42467876 18.16856443 -21.46619666 H 21.56268501 21.92038304 -21.47007855 C 21.64730464 20.86709645 -21.77962334 H 21.78281854 20.83747224 -22.86898333 C 21.95522660 19.15406117 -16.88585124 H 22.02482398 20.07327583 -16.28786334 H 22.31432067 19.36174991 -17.90392705 H 22.53862271 20.42712223 -21.30884652 H 22.60822758 18.38991365 -16.43728060 25 Lattice="29.53528704 0.0 0.0 0.0 29.53528704 0.0 0.0 0.0 29.53528704" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.46370399 molecule_idx=537 crystal_idx=466 pbc="F F F" O 12.64255587 14.69434581 -16.71981425 H 12.63858680 15.17049429 -14.19735033 H 12.97723561 13.06141713 -12.57326369 H 13.43557394 12.57919439 -14.24911542 C 13.59048788 14.76935458 -13.83401490 C 13.64194358 13.27340176 -13.42059496 H 14.01542183 16.43034932 -12.26487781 H 13.90869061 16.88339251 -17.00353559 S 14.01994986 14.11494144 -16.54318089 C 14.21441029 15.41437401 -12.59949496 C 14.72100925 14.77570612 -14.92839612 H 14.87611810 15.08166174 -18.57174250 C 14.96550141 16.57977419 -16.95022119 C 15.12937957 14.55561993 -12.11199291 C 15.16125612 15.18209365 -17.51543208 C 15.13619722 13.33108822 -13.01577198 S 15.45125715 16.52387315 -15.17313694 H 15.58309700 12.41916397 -12.60460564 H 15.60564307 17.34262818 -17.41179953 H 15.83056199 14.73303607 -11.29816117 C 15.78717813 13.79692016 -14.37006979 H 15.93113488 12.94240190 -15.05020624 H 16.18748801 14.81350203 -17.36336242 H 16.75685571 14.29675049 -14.24064320 O 16.95201181 16.39406068 -15.14876124 10 Lattice="16.39286964 0.0 0.0 0.0 16.39286964 0.0 0.0 0.0 16.39286964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-140.24249981 molecule_idx=538 crystal_idx=467 pbc="F F F" H 6.35472962 7.96782067 -7.33449208 H 7.35596743 9.17330334 -6.81393288 N 7.18083489 8.51472123 -7.57384819 H 7.65097564 9.26470939 -9.23028834 H 8.03053417 6.65161724 -8.11453338 C 8.35994782 7.66177933 -7.83207223 O 8.50862666 9.14990883 -9.73765771 C 9.17266738 8.20290280 -9.02372606 H 9.04027070 7.55532656 -6.97477248 O 10.28906071 7.80152562 -9.30829163 31 Lattice="46.142429760000006 0.0 0.0 0.0 46.142429760000006 0.0 0.0 0.0 46.142429760000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-450.10542847 molecule_idx=539 crystal_idx=468 pbc="T T T" H 19.82115138 27.11579305 20.38115865 H 20.54465900 25.16825805 21.76624911 C 20.52521558 27.26100010 21.20082999 C 20.93243527 26.16702066 21.96431379 H 20.66415471 29.40120168 20.91590382 S 21.12592348 24.29278603 24.67397326 C 21.00941857 28.54299968 21.49233436 C 21.86197763 26.34096131 23.00582935 C 21.93216491 28.72157293 22.52795575 C 22.24699470 25.18250275 23.85566807 H 22.30026733 29.71991337 22.76490340 C 22.37684667 27.62304856 23.26939046 H 22.54615624 17.14639522 24.32722864 H 23.08786021 27.75578677 24.08487062 H 23.13235963 19.44701952 25.00591178 C 23.23949438 17.72640379 23.71827485 H 23.57626860 16.13683902 22.29340450 C 23.55889812 19.03232271 24.09297696 C 23.81912002 17.16080068 22.57791625 S 23.97384016 24.90820675 23.83121631 H 23.63586691 23.85916717 25.96345095 S 23.46596771 21.97580398 24.54363993 C 24.16177361 23.56943316 25.04379756 C 24.46395302 19.80035575 23.32902094 C 24.72492053 17.90996777 21.81541455 C 24.80973322 21.19817726 23.70659109 C 25.04804822 19.21425639 22.18734935 H 25.18282415 17.47426912 20.92713363 H 25.24556979 23.44861634 25.19296763 S 26.24792895 21.91894458 23.32676286 H 25.75947248 19.80144082 21.60761901 17 Lattice="24.91441848 0.0 0.0 0.0 24.91441848 0.0 0.0 0.0 24.91441848" Properties=species:S:1:pos:R:3 dft_energy_ryd=-236.49595829 molecule_idx=540 crystal_idx=469 pbc="F F F" H 11.36290908 13.00623962 -14.92204485 O 11.04819557 12.21387468 -10.51432813 H 10.67794106 13.22592073 -12.35478164 N 11.23305754 13.51446352 -13.17030727 H 11.25900619 14.53557762 -13.17986572 H 11.83877086 10.96032114 -12.72217257 C 12.20436568 11.88122652 -10.83085484 O 12.18147116 12.72942194 -15.44500551 C 12.59298587 11.62871311 -12.28059257 C 12.59776930 12.95826606 -13.07067375 H 13.00458688 11.96646858 -8.93692089 N 13.20912386 11.76975894 -9.91241379 C 13.13672966 12.65076664 -14.48878452 H 13.58253304 11.16432833 -12.38111587 H 13.31494005 13.64962121 -12.59687688 H 14.14886514 11.49863964 -10.17846020 O 14.29832306 12.33796575 -14.70637511 21 Lattice="32.13074844 0.0 0.0 0.0 32.13074844 0.0 0.0 0.0 32.13074844" Properties=species:S:1:pos:R:3 dft_energy_ryd=-503.83624174 molecule_idx=541 crystal_idx=470 pbc="F F F" O 13.21637038 17.32440680 -15.68269362 N 13.39670400 16.07933245 -15.12007594 N 14.31176955 17.70482009 -16.43714811 N 14.55602140 13.25059135 -15.40217130 C 14.59536968 15.68770808 -15.50890862 C 15.15339314 14.39422834 -15.11522384 C 15.17587751 16.70525606 -16.33942826 O 15.39098407 12.26572810 -14.88018897 H 15.50431904 19.15765449 -17.85910572 N 16.32440567 18.84690297 -18.37046759 C 16.36514619 14.09341543 -14.42204895 C 16.44337555 16.72652828 -17.03273500 N 16.50276091 12.79379553 -14.27868599 H 16.86529995 19.53523029 -18.88237097 C 16.95840143 17.72142460 -17.93921820 O 16.94781144 16.21875046 -13.79750488 N 17.33618961 15.75552969 -16.90939259 N 17.33460424 15.03854334 -13.84905186 N 18.16272322 17.33640482 -18.34864848 O 18.41679418 14.59732869 -13.46496315 O 18.38568401 16.11042540 -17.70397320 21 Lattice="32.13074844 0.0 0.0 0.0 32.13074844 0.0 0.0 0.0 32.13074844" Properties=species:S:1:pos:R:3 dft_energy_ryd=-503.83624174 molecule_idx=542 crystal_idx=470 pbc="F F F" O 13.21637038 14.80359370 -15.68269362 N 13.39670400 16.04866805 -15.12007594 N 14.31176955 14.42318041 -16.43714811 N 14.55602140 18.87740915 -15.40217130 C 14.59536968 16.44029242 -15.50890862 C 15.15339314 17.73377216 -15.11522384 C 15.17587751 15.42274444 -16.33942826 O 15.39098407 19.86227240 -14.88018897 H 15.50431904 12.97034601 -17.85910572 N 16.32440567 13.28109753 -18.37046759 C 16.36514619 18.03458507 -14.42204895 C 16.44337555 15.40147222 -17.03273500 N 16.50276091 19.33420497 -14.27868599 H 16.86529995 12.59277021 -18.88237097 C 16.95840143 14.40657590 -17.93921820 O 16.94781144 15.90925004 -13.79750488 N 17.33618961 16.37247081 -16.90939259 N 17.33460424 17.08945716 -13.84905186 N 18.16272322 14.79159568 -18.34864848 O 18.41679418 17.53067181 -13.46496315 O 18.38568401 16.01757510 -17.70397320 20 Lattice="29.602283760000002 0.0 0.0 0.0 29.602283760000002 0.0 0.0 0.0 29.602283760000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-263.96246018 molecule_idx=543 crystal_idx=471 pbc="F F F" H 12.83182859 16.38673539 -14.30202266 O 14.24424145 12.00490809 -15.60702823 H 13.62929916 17.32000478 -12.13663118 H 12.85793739 14.50417969 -15.85380691 C 13.73826813 15.99491031 -13.83730537 C 14.19014260 16.52261458 -12.62558365 C 14.41945702 13.05653048 -16.20719782 C 13.95789055 14.46545382 -15.80569824 C 14.44793512 14.96340529 -14.46997511 N 15.07955197 13.23653449 -17.41184670 H 15.50487942 12.49060563 -17.95594211 C 15.35683170 16.02014054 -12.03786971 O 14.46092276 15.33340640 -16.89388607 H 15.71125282 16.43003610 -11.09160494 C 15.11975749 14.57633769 -17.83294986 C 15.61380656 14.45881853 -13.87515441 C 16.06701976 14.98863596 -12.66289154 H 16.15707858 13.63903470 -14.34633632 O 15.63702642 15.01498796 -18.83997954 H 16.97244958 14.59029652 -12.20386664 20 Lattice="29.602283760000002 0.0 0.0 0.0 29.602283760000002 0.0 0.0 0.0 29.602283760000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-263.96246018 molecule_idx=544 crystal_idx=471 pbc="F F F" O 13.05934655 16.73446222 -13.38565854 H 13.46608936 13.89765994 -13.25833883 C 13.96749847 15.98667096 -13.04967933 H 14.01885363 12.35929402 -15.06958535 C 14.27590148 14.57552607 -13.57204719 C 14.35364472 13.20907896 -15.66699824 C 14.51855419 14.46071584 -15.05535225 H 14.48501482 12.07300466 -17.49787764 C 14.62187943 13.04776239 -17.02823260 N 14.94827158 16.22903873 -12.10170904 C 14.94971775 15.55421714 -15.82087728 H 15.05505271 16.53676347 -15.35967270 H 15.02667522 17.08250906 -11.55508816 C 15.05704927 14.14003507 -17.78758686 C 15.21999657 15.39197787 -17.18334480 H 15.26647497 14.01674610 -18.85059505 O 15.48441374 14.16901260 -12.82052823 H 15.55212817 16.24643955 -17.77390824 C 15.85830734 15.16874739 -11.95462352 O 16.81270710 15.11791491 -11.20587313 34 Lattice="38.70267156 0.0 0.0 0.0 38.70267156 0.0 0.0 0.0 38.70267156" Properties=species:S:1:pos:R:3 dft_energy_ryd=-463.94435031 molecule_idx=545 crystal_idx=472 pbc="F F F" H 16.53641079 16.65946483 -16.88427994 H 16.83961673 19.26547908 -22.96702505 H 17.01352672 19.08051709 -17.18423392 H 17.19380212 20.48022208 -20.82530845 C 17.48219931 16.97511361 -17.32562437 C 17.82836308 19.27603883 -22.50722800 C 17.75393543 18.33749984 -17.48696975 C 18.02620914 19.96407428 -21.30586040 H 18.21376811 14.95573605 -17.59765633 C 18.42316331 16.01840407 -17.72478355 H 18.74056546 18.05146131 -24.04043159 H 18.66330960 20.61244701 -16.18431945 C 18.89463737 18.59954824 -23.11038186 C 18.96528164 18.76047434 -18.05918731 H 19.39209172 22.03732521 -16.97336565 C 19.43139835 20.94528619 -16.89921176 C 19.29003797 19.98810270 -20.69442255 C 19.28537660 20.20869362 -18.20719072 H 19.38707585 22.62511555 -20.50053688 H 19.69794890 22.81592768 -18.74695306 C 19.63778557 16.43274783 -18.28180812 C 19.47898421 20.76447625 -19.43102055 C 19.88963327 22.18794209 -19.62394308 C 19.90640743 17.79315542 -18.44549854 C 20.15828180 18.62303357 -22.50982278 C 20.35737565 19.31982329 -21.31398253 H 20.38436204 15.69787217 -18.58341260 H 20.99190040 18.08899926 -22.96660735 S 21.03268610 20.50743749 -16.05350551 H 20.85630588 18.12487333 -18.86035160 H 21.34020616 19.33455646 -20.84356454 S 21.69583823 22.42998610 -20.04203871 S 22.39123716 21.79931681 -16.87053143 S 22.70938671 21.12795726 -18.83805084 43 Lattice="56.583439920000004 0.0 0.0 0.0 56.583439920000004 0.0 0.0 0.0 56.583439920000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-389.32787096 molecule_idx=546 crystal_idx=473 pbc="F F F" H 23.72418266 30.74613137 35.83176294 O 24.25394139 29.73181328 34.26749246 O 24.24994083 31.53557771 36.14349720 H 25.26946833 29.62723666 31.69190130 C 25.23796560 30.50075217 34.27178561 N 25.25141896 31.55363027 35.15166292 H 26.12125988 31.93913145 35.51374538 H 26.14077212 28.40051135 32.59910699 C 26.22929515 29.41731630 32.18785887 H 26.21041684 28.71651403 29.52438948 C 26.43218729 30.41189603 33.33539226 H 26.64580305 31.41435505 32.93015596 H 27.04070844 27.88299988 27.34504537 C 27.18774242 28.51990271 29.99948195 H 27.13894378 27.48764338 30.38864626 H 27.31673352 30.12175839 33.92788098 C 27.37382097 29.48950667 31.16995849 H 27.44613992 30.51797183 30.77545791 H 28.00626830 26.62720473 28.12742138 C 28.03698433 27.67096914 27.77196172 H 28.33536405 29.28106343 31.67096720 C 28.29383401 28.62344842 28.94200914 H 28.36296764 29.65020413 28.55210802 H 28.65112650 25.84561932 26.09771252 H 28.97551385 26.27843017 21.62655374 H 29.04647178 28.50405371 23.41934850 C 29.03677326 27.80930957 26.62464151 H 29.31607465 24.52132537 23.83495544 N 29.17247719 26.68147283 25.84631788 H 29.27337500 28.39873585 29.39466046 C 29.69678603 26.42072604 22.43838793 O 29.64982236 28.85655340 26.36707416 C 29.73471847 27.65455010 23.41974511 C 29.89112670 25.43860417 23.65613221 C 29.92676408 26.66488206 24.63301200 C 31.26165881 26.51113720 22.26736267 C 31.29694766 27.74063912 23.25533591 C 31.45605270 25.52858411 23.48617828 C 31.49841021 26.76130064 24.47215602 H 31.79269311 26.44745145 21.31126432 H 31.85415735 28.66963236 23.10136434 H 32.13760606 24.67094077 23.50726143 H 32.20230513 26.90553372 25.29786618 29 Lattice="41.38201116 0.0 0.0 0.0 41.38201116 0.0 0.0 0.0 41.38201116" Properties=species:S:1:pos:R:3 dft_energy_ryd=-298.58031495 molecule_idx=547 crystal_idx=474 pbc="F F F" H 16.32976057 21.17052901 -24.43363431 O 16.83658982 18.65715598 -24.00272182 C 17.15085782 20.98865996 -23.74297810 H 17.20685587 17.81071718 -23.69246237 O 17.43114859 23.32613813 -23.53341754 C 17.54332397 19.68963843 -23.41416133 H 18.00548525 23.97602782 -23.08792426 C 17.84865160 22.05862636 -23.17023894 C 18.60146199 19.45847033 -22.52556266 C 18.90729533 21.85203465 -22.28185859 H 18.89287273 18.43561622 -22.27498360 C 19.29517509 20.53890796 -21.94331475 H 19.42863913 22.71231991 -21.85844913 C 20.37941248 20.23793893 -21.01147682 H 20.55559619 19.16975625 -20.85487391 H 20.95216834 22.19957632 -20.47819510 C 21.13944738 21.13098465 -20.33361066 H 22.21962742 18.66712889 -19.65942372 C 22.20787168 20.82386797 -19.38810032 H 22.49682538 22.90080137 -18.85421863 C 22.66560907 19.51024874 -19.13118428 C 22.82725147 21.87506239 -18.67928607 C 23.68508522 19.25881943 -18.22116638 H 24.03427132 18.24324653 -18.03677552 C 23.84656567 21.63698288 -17.75668772 C 24.28168229 20.32521287 -17.52830663 H 24.30609090 22.46656703 -17.21384729 O 25.29109436 20.01867203 -16.63698397 H 25.62016379 20.84717239 -16.24103622 24 Lattice="40.62626064 0.0 0.0 0.0 40.62626064 0.0 0.0 0.0 40.62626064" Properties=species:S:1:pos:R:3 dft_energy_ryd=-340.62386259 molecule_idx=548 crystal_idx=475 pbc="F F F" H 15.64657868 17.86570553 -21.93914698 C 16.73565031 17.90491613 -21.95349834 H 16.92417015 19.07056289 -20.11491108 H 16.95929471 16.75642824 -23.78456014 C 17.42689486 18.57189432 -20.94086238 C 17.46168748 17.29253164 -22.98088529 C 18.81976304 18.56628057 -21.01925099 C 18.85707942 17.36724638 -22.95026954 H 19.46021094 16.90460967 -23.73534269 O 19.52476640 19.12423276 -19.93286040 N 19.54302336 17.98950415 -21.97023698 C 20.27605216 20.24467883 -20.14274152 S 20.29989269 21.20982499 -21.46027744 O 21.00345151 20.37586735 -18.99488477 N 21.08445056 22.65629876 -18.53163098 H 21.25171039 24.66738866 -18.06178509 C 21.76104723 21.55478032 -18.82676800 C 21.81754725 23.76403375 -18.29977935 C 23.14917696 21.43766792 -18.88794542 C 23.21400989 23.78227769 -18.34594888 H 23.61056476 20.48014008 -19.12129613 H 23.75508250 24.70570533 -18.14522331 C 23.89046747 22.59351678 -18.63850191 H 24.97967381 22.56615365 -18.67363872 30 Lattice="48.11735124 0.0 0.0 0.0 48.11735124 0.0 0.0 0.0 48.11735124" Properties=species:S:1:pos:R:3 dft_energy_ryd=-551.2595631 molecule_idx=549 crystal_idx=476 pbc="F F F" H 18.17957700 21.89978032 27.51453106 H 19.30475705 20.65871789 26.83660846 C 19.22558507 21.60887163 27.38025156 H 19.74263249 21.51538423 28.34395534 O 19.82119675 22.67523372 26.58674286 H 20.34633956 25.29420511 26.51111689 C 21.18476898 22.58123941 26.46332400 C 21.22818855 25.03600770 25.93238723 C 21.72805114 23.76036454 25.72918656 O 21.85806690 21.68965616 26.95860113 S 22.17843172 26.25788585 25.19882955 C 22.89624712 23.78466043 24.90112423 C 23.26037188 25.08362337 24.55076862 O 23.27888200 21.45533532 24.41003750 C 23.64804929 22.63397578 24.32837197 C 24.46104235 25.47506264 23.78071932 O 24.83023751 26.65373400 23.69898476 C 24.84867999 23.02541712 23.55831675 C 25.21282604 24.32445644 23.20797592 S 25.93074527 21.85125532 22.91027547 O 26.25083560 26.41946741 21.15023502 C 26.38104491 24.34870989 22.37997228 C 26.88091246 23.07311381 22.17665913 C 26.92429164 25.52740430 21.64557741 H 27.76274327 22.81484627 21.59798600 O 28.28785243 25.43405267 21.52264096 H 28.36638506 26.59366670 19.76510979 C 28.88348693 26.50021811 20.72884208 H 28.80433319 27.45041233 21.27243038 H 29.92951665 26.20932033 20.59451657 14 Lattice="26.06685732 0.0 0.0 0.0 26.06685732 0.0 0.0 0.0 26.06685732" Properties=species:S:1:pos:R:3 dft_energy_ryd=-240.77274699 molecule_idx=550 crystal_idx=477 pbc="F F F" H 11.14328129 14.28460428 -14.82941056 N 11.84547604 14.27018858 -14.09531354 H 12.03380977 16.36453814 -13.58604273 N 12.26489136 11.86462726 -14.02813970 C 12.36045994 15.34688557 -13.39031219 C 12.46834425 13.14574878 -13.60640554 H 12.96467129 9.94968067 -13.59684083 C 13.01670954 11.01364235 -13.36180886 N 13.26031903 14.98958711 -12.48960349 C 13.34256213 13.61391103 -12.60707127 N 13.89128748 11.36180661 -12.36854381 C 14.15234580 12.67178787 -11.88885527 H 14.43137513 10.63130023 -11.90203414 S 15.25362608 12.92085066 -10.67877722 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=551 crystal_idx=477 pbc="F F F" H 4.48150064 5.19975312 -4.43146128 O 4.98137419 4.60351838 -5.01641422 H 5.53712517 5.19672850 -5.55212451 12 Lattice="21.80743236 0.0 0.0 0.0 21.80743236 0.0 0.0 0.0 21.80743236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.34309483 molecule_idx=552 crystal_idx=478 pbc="F F F" H 9.43903566 10.04170618 -8.76152416 O 10.35695101 10.51136412 -14.02567800 N 10.53512437 10.40829960 -11.28520910 C 10.53108423 10.06541058 -8.85532069 N 10.89337036 10.79412261 -10.06685590 H 10.92536395 9.04427337 -8.91392509 H 10.97980023 10.60367873 -8.01548965 N 11.01803597 11.40870606 -13.48673207 C 11.10418567 11.37447450 -12.01853677 O 11.61825109 12.32977037 -14.05228546 N 11.63555014 11.92613141 -10.03716552 N 11.77353905 12.30235411 -11.29156926 25 Lattice="40.33043784 0.0 0.0 0.0 40.33043784 0.0 0.0 0.0 40.33043784" Properties=species:S:1:pos:R:3 dft_energy_ryd=-404.56305039 molecule_idx=553 crystal_idx=479 pbc="F F F" H 16.18139012 20.60357295 -15.47032953 C 17.10877561 20.26591891 -15.92366034 S 17.56762027 20.85221607 -17.47110247 H 17.92955006 18.90376305 -14.43406988 C 18.03986783 19.38658039 -15.40364802 S 18.79980096 21.54759001 -20.45393179 C 19.04570683 19.92200639 -17.45837236 C 19.13634378 19.19149325 -16.27028775 S 19.21437924 22.66149961 -23.21080461 C 19.73686182 21.74544488 -21.94633659 H 19.97910707 18.53509382 -16.06125846 C 20.01494930 19.90512919 -18.50635235 C 20.01238163 20.51270184 -19.72875705 H 20.63390001 20.26623452 -24.59879019 H 20.90753939 19.30373370 -18.30792893 N 20.91673807 21.03732283 -21.85651235 C 21.14945486 20.32232483 -20.65737552 C 21.52783879 20.01205725 -24.02467919 C 21.91432601 20.99153521 -22.94646124 H 21.92299250 18.21976014 -25.08479121 H 21.98763089 22.01169023 -23.35180901 O 22.16714470 19.65588073 -20.45129711 C 22.22117318 18.90004922 -24.28526500 H 22.86057743 20.69628783 -22.47440343 H 23.11084041 18.63700391 -23.70866619 34 Lattice="40.68473724 0.0 0.0 0.0 40.68473724 0.0 0.0 0.0 40.68473724" Properties=species:S:1:pos:R:3 dft_energy_ryd=-395.52429719 molecule_idx=554 crystal_idx=480 pbc="F F F" H 17.04497437 17.76418677 -20.98464806 H 17.27961191 20.22783236 -21.67914017 H 17.35258681 17.32641968 -22.68289528 H 17.62015733 19.71592514 -23.35721214 C 17.83144182 17.51328397 -21.71088223 C 18.07249265 19.93680248 -22.38056331 H 18.34535989 16.59967722 -21.38958792 H 18.75618363 20.78941039 -22.49185572 C 18.82340082 18.69264361 -21.88609996 O 19.24324424 20.02465514 -19.89753174 H 19.45051447 18.12934532 -23.87207281 C 19.44921518 18.98133803 -20.53268093 C 19.92849869 18.29962998 -22.89627341 H 20.10062972 22.40464152 -17.96749055 C 20.31228763 17.91997901 -19.80760547 H 20.34329429 24.87880684 -18.07081819 O 20.58456201 16.81879415 -20.25944950 O 20.52972140 20.27795421 -16.96048299 H 20.44541383 17.38439903 -22.58919031 H 20.66453768 19.10780439 -23.00959027 C 20.75743291 18.31788679 -18.36537711 C 20.92255150 19.82626782 -18.02618452 C 20.95997867 22.85180107 -18.46146381 C 21.10206255 24.23859266 -18.52095814 O 20.92998159 17.45466915 -17.51986627 C 21.77116017 20.56251200 -19.07446378 C 21.92940706 22.02424489 -19.06357113 C 22.21579275 24.80462542 -19.15337109 H 22.32924885 25.88859107 -19.18850659 O 22.35053426 19.80293222 -19.87566008 C 23.04384666 22.59957227 -19.70919696 C 23.18978805 23.98392510 -19.74295059 H 23.78300099 21.94159520 -20.16620285 H 24.05838411 24.43055368 -20.22745466 26 Lattice="38.28185172 0.0 0.0 0.0 38.28185172 0.0 0.0 0.0 38.28185172" Properties=species:S:1:pos:R:3 dft_energy_ryd=-377.67035642 molecule_idx=555 crystal_idx=481 pbc="F F F" S 16.05405069 16.28612978 -19.40331780 H 16.22809423 18.14443434 -21.42996840 H 16.67000549 16.24528072 -16.50874754 H 17.13967584 20.27462666 -19.34179253 C 17.31742136 18.25878294 -21.46231116 C 17.41988697 17.21845959 -19.20235684 H 17.74108997 17.46471311 -22.09794923 H 17.59682930 19.24195696 -21.86240371 C 17.68621684 15.92469505 -16.76686445 H 17.64286943 14.96168394 -17.28942141 N 17.84724268 18.16009680 -20.09986261 N 18.04648346 20.72935985 -19.39518289 H 18.19272406 21.63772858 -18.96003869 H 18.30730949 15.84603083 -15.86384921 S 18.51092608 17.16553983 -17.79256467 C 19.14360999 19.94862946 -19.56646346 N 19.16006324 18.68454614 -19.92473747 N 20.43196704 21.85276450 -18.82459101 C 20.46047414 20.59380949 -19.30822926 H 21.61480385 23.42436914 -18.13842944 C 21.62142144 22.40726190 -18.53700513 C 21.67085279 19.90719920 -19.51544720 H 21.66043036 18.89096159 -19.91130455 C 22.82155504 21.71487289 -18.72699568 N 22.85789200 20.46256126 -19.22373663 H 23.77771380 22.17511525 -18.46803855 36 Lattice="37.5118128 0.0 0.0 0.0 37.5118128 0.0 0.0 0.0 37.5118128" Properties=species:S:1:pos:R:3 dft_energy_ryd=-354.09456189 molecule_idx=556 crystal_idx=482 pbc="F F F" H 16.17820192 16.16554022 -17.79285543 N 16.26892111 19.62618946 -18.79064307 N 16.45146045 19.17213678 -19.96011518 H 16.51062008 20.14354029 -16.30938648 H 16.86143357 16.88562342 -16.31460987 C 17.07289623 16.21794233 -17.15763342 N 17.08583016 18.95790481 -17.90587558 H 17.29206220 15.21681231 -16.76484582 C 17.40121606 19.59577576 -16.63671413 N 17.42080110 18.16454289 -19.92705699 H 17.57863512 18.43891457 -21.96867956 H 17.65009692 18.82588693 -15.89452898 H 17.75207772 15.50005859 -19.72021648 C 18.04889832 18.11983829 -18.61556958 C 18.15786702 17.95857221 -21.17250451 H 18.26170473 16.89059258 -21.39403079 H 18.25064261 20.29217762 -16.73099153 C 18.25861715 16.69938559 -17.98573128 H 18.23728817 20.58035347 -19.89929059 C 18.61467124 15.65702449 -19.05775685 H 18.86305703 14.71153112 -18.55985118 H 19.15498422 18.42367472 -21.12290666 H 19.23912458 22.70557423 -20.57519863 C 19.26466314 20.78323659 -19.61540206 N 19.48134502 16.86083545 -17.14778815 H 19.47960904 15.97847946 -19.65236868 N 19.48075765 18.60098570 -18.50285446 C 19.83906215 22.00110780 -19.99859864 C 20.01982611 19.85690836 -18.87443216 N 20.12147710 17.88939793 -17.50538513 C 21.15283397 22.31858824 -19.64880378 C 21.35018781 20.17185101 -18.52395401 H 21.59217668 23.26920851 -19.94933542 C 21.89987183 21.39449328 -18.90611095 H 21.93441339 19.45531994 -17.95210661 H 22.92682179 21.62414863 -18.62002103 36 Lattice="37.5118128 0.0 0.0 0.0 37.5118128 0.0 0.0 0.0 37.5118128" Properties=species:S:1:pos:R:3 dft_energy_ryd=-354.09456189 molecule_idx=557 crystal_idx=482 pbc="F F F" H 16.17820192 21.34302387 19.71570866 N 16.26892111 17.88237463 18.71792102 N 16.45146045 18.33642731 17.54844891 H 16.51062008 17.36502380 21.19917761 H 16.86143357 20.62294067 21.19395422 C 17.07289623 21.29062176 20.35093067 N 17.08583016 18.55065928 19.60268851 H 17.29206220 22.29175178 20.74371827 C 17.40121606 17.91278833 20.87184996 N 17.42080110 19.34402120 17.58150710 H 17.57863512 19.06964952 15.53988453 H 17.65009692 18.68267716 21.61403511 H 17.75207772 22.00850550 17.78834761 C 18.04889832 19.38872580 18.89299451 C 18.15786702 19.54999188 16.33605958 H 18.26170473 20.61797151 16.11453330 C 18.25861715 20.80917850 19.52283281 H 18.23728817 16.92821062 17.60927350 H 18.25064261 17.21638647 20.77757256 C 18.61467124 21.85153960 18.45080724 H 18.86305703 22.79703297 18.94871291 H 19.15498422 19.08488937 16.38565743 H 19.23912458 14.80298986 16.93336546 C 19.26466314 16.72532750 17.89316203 H 19.47960904 21.53008463 17.85619541 N 19.48134502 20.64772864 20.36077594 N 19.48075765 18.90757839 19.00570963 C 19.83906215 15.50745629 17.50996545 C 20.01982611 17.65165573 18.63413193 N 20.12147710 19.61916616 20.00317896 C 21.15283397 15.18997585 17.85976031 C 21.35018781 17.33671308 18.98461008 H 21.59217668 14.23935558 17.55922867 C 21.89987183 16.11407081 18.60245314 H 21.93441339 18.05324415 19.55645748 H 22.92682179 15.88441546 18.88854306 24 Lattice="35.205506279999994 0.0 0.0 0.0 35.205506279999994 0.0 0.0 0.0 35.205506279999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-434.91966683 molecule_idx=558 crystal_idx=483 pbc="F F F" N 12.60141254 17.36591263 -16.43841102 N 12.86901463 18.72048424 -16.46884654 C 13.75206316 16.76840359 -16.69008210 H 13.94910887 15.70588392 -16.75036714 N 14.11716572 18.95211780 -16.72947190 N 14.71103777 17.72296613 -16.87544400 C 16.08151692 17.57328495 -17.19490322 N 16.51787884 16.31358006 -17.24995382 H 16.49653500 19.71545827 -17.37997426 C 16.87528902 18.70031891 -17.43851957 C 17.82595233 16.16452278 -17.56534539 C 18.19249997 18.39638790 -17.77947641 S 18.34815773 14.49604285 -17.57849274 N 18.74905993 20.75964739 -18.07039586 N 18.69697690 17.15461721 -17.84909943 N 19.10558552 19.43352488 -18.08871520 N 19.81357109 21.42417968 -18.39398210 C 20.10166562 14.66074703 -18.00731098 H 20.21719626 15.09387626 -19.00804614 C 20.42333412 19.35893029 -18.43877699 H 20.50256527 13.63912062 -17.98388954 H 20.61774404 15.28338387 -17.26752834 N 20.88234562 20.58266770 -18.63200419 H 20.96325331 18.42487114 -18.53189335 31 Lattice="42.80307192 0.0 0.0 0.0 42.80307192 0.0 0.0 0.0 42.80307192" Properties=species:S:1:pos:R:3 dft_energy_ryd=-714.87818081 molecule_idx=559 crystal_idx=484 pbc="F F F" O 17.94163011 18.56466215 -23.63806351 N 18.93110170 18.52628245 -24.38028197 O 19.07074736 21.66845487 -16.82684166 O 19.05624715 17.82205338 -25.39358597 N 19.31759739 20.00840193 -21.67712772 N 19.58726315 21.08892652 -19.54633603 N 19.91477174 20.78341959 -20.79618072 N 20.00948257 22.46950937 -16.74828767 C 20.06930578 19.41245739 -24.02777151 C 20.14819264 20.05993744 -22.77150975 O 20.28197511 23.19000678 -15.77674912 C 20.61028293 21.90397329 -19.14626931 C 20.89930781 22.56977767 -17.93553191 H 21.01749454 19.10370512 -25.92745165 N 21.10700434 21.36326577 -21.25111473 C 21.07368641 19.60905336 -24.96506559 C 21.29002281 20.90196302 -22.54057690 C 21.58848708 22.10460314 -20.18594076 C 22.15059769 20.46163172 -24.68061354 C 22.06400203 23.32589585 -17.84837523 C 22.29786447 21.13334558 -23.46575607 H 22.31287259 23.84334632 -16.92472769 N 22.69989705 22.81568879 -20.14687183 C 22.90693104 23.40624381 -18.96627320 H 23.14901330 21.78540121 -23.28117346 N 23.18713085 20.66429512 -25.72941282 O 23.05301203 20.03587861 -26.78945327 O 24.11110835 21.44877799 -25.46665890 N 24.17357394 24.21214105 -18.85774905 O 24.44767143 24.64699506 -17.72761092 O 24.83557278 24.37375378 -19.88448578 26 Lattice="35.32970952 0.0 0.0 0.0 35.32970952 0.0 0.0 0.0 35.32970952" Properties=species:S:1:pos:R:3 dft_energy_ryd=-406.91216118 molecule_idx=560 crystal_idx=485 pbc="F F F" H 14.37729787 19.51339588 -15.70622175 H 15.27513193 18.33354925 -14.70448713 C 15.35933877 19.25670360 -15.29031082 H 15.50268513 20.46108523 -17.82193377 H 15.70429540 20.07126884 -14.64188800 O 15.85601879 17.90048641 -17.17283753 O 16.27605166 16.53012365 -18.90398276 C 16.34408770 19.05100983 -16.42425658 C 16.47311203 20.25427140 -17.35426320 C 16.73580044 17.27001335 -18.02815514 H 16.79354145 21.13022012 -16.77659834 H 17.21184892 20.05541677 -18.14214186 O 17.63357107 18.77223945 -15.80492424 H 17.55542131 14.58014308 -18.52570106 H 17.99998220 13.69169323 -20.02835593 C 18.15249948 17.49205738 -17.78391192 C 18.33612503 14.41171883 -19.27277636 C 18.61227766 18.22027575 -16.60637076 S 18.67697286 15.96728485 -20.18971787 C 19.09564224 16.92795409 -18.64574157 H 19.29019174 14.09743525 -18.83085933 O 19.79317510 18.33472137 -16.25243165 O 20.03589262 15.76382112 -20.82226600 N 20.41012203 17.03055416 -18.52919371 H 20.77567145 17.52548866 -17.70480919 H 20.96982980 16.60365320 -19.28244815 12 Lattice="23.48780112 0.0 0.0 0.0 23.48780112 0.0 0.0 0.0 23.48780112" Properties=species:S:1:pos:R:3 dft_energy_ryd=-271.6752449 molecule_idx=561 crystal_idx=486 pbc="F F F" O 10.09240660 11.95678145 -9.56481246 S 10.64740867 10.76192882 -11.67692152 N 10.97302785 12.86682234 -9.49544347 H 11.07095182 9.46147189 -13.76366124 O 11.03975889 13.69986218 -8.58513850 C 11.44084687 10.29061245 -13.17005775 N 11.93377240 12.95795460 -10.48740332 C 11.81579129 12.04876524 -11.44689932 C 12.51455167 11.06827124 -13.44331660 N 12.71657850 12.04417605 -12.47736084 H 13.19705432 11.00873298 -14.28537587 H 13.46044432 12.73721404 -12.50620233 10 Lattice="18.36382212 0.0 0.0 0.0 18.36382212 0.0 0.0 0.0 18.36382212" Properties=species:S:1:pos:R:3 dft_energy_ryd=-217.92130842 molecule_idx=562 crystal_idx=487 pbc="F F F" H 7.04699070 9.17651050 -8.65233026 O 7.83835409 9.17064610 -11.21490210 N 8.04074707 9.18330038 -8.87018960 C 8.50950879 9.17630301 -10.19592306 O 8.96990639 9.16828886 -6.71333199 C 9.06779948 9.17830309 -7.92646718 N 9.91217035 9.17759956 -10.10286731 C 10.37422398 9.18614675 -8.78706979 H 10.50401166 9.17568043 -10.93077105 O 11.52755260 9.19848643 -8.39741273 8 Lattice="15.44613084 0.0 0.0 0.0 15.44613084 0.0 0.0 0.0 15.44613084" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.86684687 molecule_idx=563 crystal_idx=487 pbc="F F F" H 6.00410085 7.72032471 -6.60771605 H 6.11229426 7.72032447 -8.35556800 N 6.56742068 7.72032551 -7.44861780 C 7.92677119 7.72030817 -7.30015590 H 8.19984419 7.72032445 -9.38298997 S 8.66480457 7.72032367 -5.79968361 N 8.63878022 7.72032605 -8.46787273 H 9.64856581 7.72032474 -8.39997772 39 Lattice="37.37199816 0.0 0.0 0.0 37.37199816 0.0 0.0 0.0 37.37199816" Properties=species:S:1:pos:R:3 dft_energy_ryd=-430.79262228 molecule_idx=564 crystal_idx=488 pbc="F F F" H 14.98134496 19.98335671 -19.85539185 H 15.16887113 17.06468354 -17.43981493 S 15.62335492 21.67870079 -18.20088872 S 15.83987587 18.42428758 -15.50827783 C 15.83393290 20.38644151 -19.31530608 C 16.02386424 17.55084812 -16.97889531 H 16.71848770 18.42052887 -20.78817550 H 16.91993479 16.39819122 -19.16754315 C 17.14633225 19.97167998 -19.39367263 C 17.29898230 21.68252507 -17.81641056 C 17.32075584 17.58228203 -17.44179461 C 17.50798236 18.84451336 -15.48893468 C 17.60572560 18.88903950 -20.33503418 H 17.69251019 22.38348958 -17.08515118 C 17.78498108 16.88290334 -18.69009290 H 17.90887088 19.45754630 -14.68674766 C 18.00077217 20.72806262 -18.52068008 C 18.18288564 18.33453787 -16.57638282 H 18.17544931 19.34765050 -21.15971757 C 18.48193195 17.75365519 -19.76098558 H 18.48939916 16.07966591 -18.41974475 H 18.66323489 17.06889142 -20.60640310 C 19.49687513 20.57364503 -18.41267070 C 19.65562957 18.52074431 -16.81638651 H 19.85191908 21.21886909 -17.59454388 C 19.90469783 18.20920631 -19.36375349 H 19.96515923 20.95399797 -19.33508099 C 20.06997912 19.15831811 -18.16400599 H 20.06848707 19.14852776 -16.01296987 H 20.16605111 17.54561023 -16.75044217 H 20.45118425 17.27360114 -21.88676229 O 20.53770877 18.85084180 -20.49849531 O 20.68648973 16.99813084 -19.10998862 H 21.16321976 19.28774668 -18.10462337 C 21.17874614 17.79851116 -21.24262761 C 21.70153034 16.89378635 -20.13087647 H 21.79033515 15.83842598 -20.42442519 H 21.96297439 18.25209600 -21.86150183 H 22.67065611 17.25558346 -19.74592300 33 Lattice="32.61083868 0.0 0.0 0.0 32.61083868 0.0 0.0 0.0 32.61083868" Properties=species:S:1:pos:R:3 dft_energy_ryd=-625.90018498 molecule_idx=565 crystal_idx=489 pbc="F F F" O 13.12783570 15.63834202 -17.86210542 O 13.60872735 16.63547696 -13.72896789 H 13.83020968 15.61251658 -15.82320802 H 14.10276757 13.38978714 -15.13221454 N 14.27570465 15.86036191 -18.25432673 N 14.52832924 17.39200420 -14.04422045 O 14.62673194 16.06086833 -19.41982420 O 14.92486101 18.38557045 -13.43417842 C 14.91232878 15.79437685 -15.85096346 C 15.17150230 13.49117623 -15.38605054 N 15.16633003 17.12068107 -15.29677870 N 15.32045035 15.80629907 -17.26733895 H 15.32973340 13.22436571 -16.44392718 O 15.63416446 14.83174704 -15.12055793 H 15.77295194 12.83456660 -14.74881320 H 16.36236810 18.83756590 -15.24847520 C 16.45963890 17.76853281 -15.48202587 H 16.58280588 16.61335736 -18.71148880 C 16.61943264 16.40594191 -17.63415046 N 16.74981273 17.66489224 -16.92273428 H 16.88924281 13.81461852 -18.14213701 O 17.40688353 17.13714837 -14.65670647 N 17.53437240 18.67550133 -17.53005296 O 17.66974882 19.72906620 -16.89754113 O 17.69651543 15.56335534 -17.29603037 C 17.79317650 14.44253867 -18.20103471 H 17.93079775 14.79586486 -19.23665911 O 17.98458399 18.42094429 -18.65126885 H 18.36090314 18.95468246 -14.19834910 C 18.61025936 17.91778959 -14.47520390 H 18.66500625 13.86320179 -17.87978022 H 19.16282738 17.43241463 -13.66388930 H 19.22089728 17.91634478 -15.39089800 15 Lattice="25.32031488 0.0 0.0 0.0 25.32031488 0.0 0.0 0.0 25.32031488" Properties=species:S:1:pos:R:3 dft_energy_ryd=-258.62924311 molecule_idx=566 crystal_idx=490 pbc="F F F" S 11.77743278 9.55257089 -12.30470373 H 11.77109013 15.29759783 -14.48833862 O 11.82990648 12.97258237 -10.03335980 O 12.14478104 14.20480279 -12.00787973 C 12.21444098 13.04441690 -11.18621654 H 12.20719815 9.59722048 -13.58770582 C 12.67468589 13.83001423 -13.22768463 C 12.75533166 14.84351192 -14.30521506 N 12.81613509 12.10953520 -12.00097488 H 12.97005581 10.66038928 -10.56228466 C 13.03435893 10.72582677 -11.65528294 H 13.11714659 14.36494439 -15.22155929 N 13.07487201 12.59317209 -13.27413301 H 13.44950094 15.64803702 -14.02033717 H 14.03237237 10.42468665 -11.99363302 25 Lattice="34.283904480000004 0.0 0.0 0.0 34.283904480000004 0.0 0.0 0.0 34.283904480000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-377.58244905 molecule_idx=567 crystal_idx=491 pbc="F F F" N 13.34372584 16.94612748 -19.81600413 N 13.81306454 15.74868137 -19.61328233 N 14.14035145 17.89509141 -19.24772852 N 14.96714239 15.88723009 -18.88785392 C 15.13861472 17.21877823 -18.67650782 H 15.30927270 13.86237670 -19.05042723 H 15.74268705 14.55725918 -17.44058912 C 15.75863777 14.71106114 -18.52483207 H 15.57390791 19.70419544 -18.63845895 H 16.20976680 19.65523636 -16.94580501 N 16.17962163 17.82446170 -17.97691767 C 16.33462534 19.28769589 -17.97352875 H 16.79960763 14.85114411 -18.83721128 N 16.93510484 17.01793491 -17.22942283 H 17.34892966 19.53848880 -18.31046156 N 17.84015833 17.63862531 -16.56592231 N 18.45947075 15.44868835 -15.55765895 C 18.57607314 16.76811976 -15.77063246 N 19.42912359 15.13927593 -14.65983242 N 19.60388900 17.23956470 -15.01052678 H 19.65432636 19.20738657 -15.66016232 H 19.88708760 18.99765085 -13.89288158 C 20.12572303 18.59407725 -14.88524064 N 20.12762266 16.19889800 -14.31729327 H 21.21322053 18.57370581 -15.02257332 35 Lattice="39.623744159999994 0.0 0.0 0.0 39.623744159999994 0.0 0.0 0.0 39.623744159999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-380.0348026 molecule_idx=568 crystal_idx=492 pbc="F F F" H 15.80725772 18.96153821 -15.65917029 H 16.35766024 16.89762475 -16.90418581 C 16.53616061 18.98990890 -16.46764536 H 16.79097330 22.14749829 -15.74791794 C 16.85473046 17.82746945 -17.18123101 C 17.18463103 20.19532808 -16.81897055 C 17.31612081 21.58606270 -16.51535531 C 17.79283375 17.78255823 -18.25712551 N 18.07530331 20.05132213 -17.86083734 N 18.23000565 22.19728539 -17.33088411 H 18.00048248 16.85035613 -18.77720811 H 18.42314785 17.57411687 -22.16533477 C 18.43463258 18.95628806 -18.62018341 C 18.69061016 21.22716712 -18.16016095 C 19.41126659 19.50851843 -19.54167458 C 19.44615210 17.17543174 -22.07092693 H 19.41796607 16.07947116 -22.06859322 C 19.58478442 20.91403605 -19.25353404 H 20.07339577 17.53973770 -22.89566421 O 20.00414881 17.55010748 -20.78343804 C 20.14767839 18.91071159 -20.57806159 C 20.49275501 21.69107740 -19.98273767 H 20.61415211 22.74668921 -19.75365197 C 21.05323699 19.69019412 -21.31141719 C 21.22932816 21.07292465 -20.99916310 O 21.75152380 19.11805933 -22.36380866 H 21.52849699 23.70951341 -21.63108958 O 22.17687797 21.71700544 -21.75866657 C 22.42525268 23.09894803 -21.43968467 H 22.72905917 23.21143608 -20.38607501 C 23.12973856 18.80517343 -22.03985205 H 23.16928835 18.11006064 -21.18611916 H 23.24074141 23.41283694 -22.09992981 H 23.54530807 18.32570744 -22.93446583 H 23.69038409 19.72392097 -21.81132134 28 Lattice="40.71013884 0.0 0.0 0.0 40.71013884 0.0 0.0 0.0 40.71013884" Properties=species:S:1:pos:R:3 dft_energy_ryd=-327.48532918 molecule_idx=569 crystal_idx=493 pbc="F F F" H 14.85845459 18.19810430 -20.18000254 H 15.29502691 16.49958244 -20.50618698 C 15.66546490 17.45618661 -20.11085974 H 15.92717074 17.31891414 -19.05275396 H 16.64277150 18.10309650 -21.96016954 C 16.87755702 17.90915647 -20.90340297 O 17.33406762 19.16037297 -20.29574152 H 17.70084709 17.18279460 -20.86650775 H 18.30354233 21.10183720 -19.37925540 C 18.42401223 19.72119648 -20.90374499 N 18.65565693 20.97399433 -20.32649454 O 19.04891619 19.25049981 -21.84630243 H 19.92150624 22.10343503 -21.44374751 N 19.86862514 21.59448886 -20.56660436 O 20.97024623 20.31009783 -19.01123487 C 21.03270967 21.11599951 -19.95588187 H 21.73797881 22.80211148 -22.33424045 C 22.26796638 21.70698526 -20.47738717 C 22.48805528 22.50551475 -21.60737621 H 23.14034954 21.17472500 -17.79125686 N 23.49380934 21.54779166 -19.83949636 H 23.50503718 19.73464841 -18.75795413 C 23.75561837 20.79179141 -18.61375403 C 23.85925891 22.83242076 -21.64949985 H 24.36749852 23.43339738 -22.39635232 C 24.45102420 22.22864689 -20.54365844 H 24.81949581 20.90227330 -18.37141807 H 25.48052680 22.23313108 -20.20190950 32 Lattice="29.995373519999998 0.0 0.0 0.0 29.995373519999998 0.0 0.0 0.0 29.995373519999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-274.99826451 molecule_idx=570 crystal_idx=494 pbc="F F F" H 11.76166541 13.49488935 -14.43841636 H 12.51597967 14.41210230 -16.57242729 H 12.78127511 12.64013006 -16.63196122 C 12.84340923 13.50181050 -14.63663380 C 13.08866426 13.57249042 -16.13681258 H 13.22345245 14.74949670 -13.02467825 H 13.28778126 12.57563099 -14.23132966 N 13.41547034 14.71608353 -14.02840535 H 13.58048478 16.18291389 -16.43011937 H 13.68903109 17.45320305 -14.18156825 O 14.49464203 13.71511234 -16.41864514 C 14.67831391 16.16354188 -16.43274498 C 14.78699202 17.42421699 -14.25562264 H 14.80681567 18.31639391 -16.24142020 C 14.84132323 14.86031365 -14.22588789 H 14.97999785 16.12358585 -12.50421938 H 15.00774120 16.12358167 -17.48352235 C 15.14641498 14.86031385 -15.76185536 H 15.18092497 18.31639611 -13.74632643 C 15.20074716 17.42421765 -15.73211756 C 15.30942535 16.16354070 -13.55499727 O 15.49309745 13.71511512 -13.56909234 H 16.29870774 17.45320197 -15.80617717 H 16.40725445 16.18291674 -13.55762220 N 16.57227130 14.71608767 -15.95933431 H 16.69995854 12.57562858 -15.75640716 H 16.76428959 14.74949577 -16.96306312 C 16.89907536 13.57249381 -13.85092440 C 17.14433305 13.50181146 -15.35110576 H 17.20646756 12.64013399 -13.35577544 H 17.47176303 14.41210718 -13.41531250 H 18.22607904 13.49489127 -15.54932316 80 Lattice="61.86067524 0.0 0.0 0.0 61.86067524 0.0 0.0 0.0 61.86067524" Properties=species:S:1:pos:R:3 dft_energy_ryd=-543.35160747 molecule_idx=571 crystal_idx=495 pbc="F F F" H 28.34361187 29.46338699 43.12440716 H 28.78253358 29.66902596 40.67498435 H 29.11367801 28.94931398 45.47132324 H 29.13615377 27.47668448 44.47687022 H 29.14815459 29.97582225 38.23961663 H 29.33484932 30.15614856 35.74126949 C 29.41652739 29.30988160 43.32977920 H 29.58301709 35.31216963 31.24140530 C 29.58736405 28.47244016 44.60142471 H 29.64877903 33.88282251 33.27956974 H 29.64684319 27.66363150 41.93750351 H 29.84630294 30.31416652 43.48196380 C 29.86412678 29.51333964 40.83312545 C 29.90240871 34.27173218 31.16791276 C 29.93700024 33.48282885 32.30810129 H 29.94277433 35.56225717 28.70751030 H 30.02605225 27.89154560 39.40931780 C 30.06797242 28.67220320 42.09658744 H 30.08344176 33.00490678 24.75771212 H 30.17622214 28.09759729 36.94606211 C 30.22537412 29.74975426 38.32047262 C 30.24931253 34.51617039 28.68348704 C 30.27054757 33.76444459 29.88606046 H 30.29779646 30.51642049 40.98914932 H 30.30476717 33.11723360 22.14710253 C 30.35030824 32.13603726 32.21067720 O 30.37622747 31.36204635 33.37232868 C 30.41279223 29.91571153 35.78242441 C 30.46416309 28.89240911 39.56844234 H 30.58166305 34.51953607 26.57549819 C 30.61546674 33.92406658 27.48653602 H 30.65269005 28.32734517 44.83569410 C 30.68500526 32.39990905 29.80955905 C 30.69037388 29.06954826 37.03032982 H 30.70433007 33.32116500 19.57484401 C 30.71717480 31.60810767 30.98441791 H 30.73545466 30.72135371 38.43633394 C 30.79218719 30.02488271 33.28636413 C 30.82231061 29.28455131 34.46680481 H 30.91568909 30.89283589 35.87933541 H 30.93705026 30.95990869 25.97340926 C 31.03043153 32.56819250 27.38593704 C 31.06055224 31.82785830 28.56637644 H 31.11728859 31.13138785 23.41640989 C 31.13556511 30.24463753 30.86832661 H 31.14841214 28.53157367 42.27789860 C 31.16236855 32.78319796 24.82241157 C 31.16773825 29.45283459 32.04318337 H 31.20005635 33.52539732 17.01704645 C 31.23727895 27.92867960 34.36620677 H 31.27108107 27.33321034 35.27724421 C 31.38858133 32.96032950 22.28430020 C 31.43995027 31.93703247 26.07031702 O 31.47651568 30.49069537 28.48041424 C 31.50242909 29.71670621 29.64206641 H 31.54797889 28.73550417 39.70563980 H 31.55494883 31.33631795 20.86359363 C 31.58218956 28.08829859 31.96668014 C 31.60342591 27.33657433 33.16925439 C 31.62736649 32.10298866 23.53227085 H 31.67652295 33.75514890 24.90667910 H 31.76929935 28.84783683 37.09502892 C 31.78477123 33.18053839 19.75615615 H 31.82668759 33.96119433 22.44342317 H 31.90996468 26.29048956 33.14523293 C 31.91573906 28.36991584 29.54464083 C 31.95033406 27.58101469 30.68482910 C 31.98861783 32.33939987 21.01961781 H 32.00643666 31.53857055 18.37077705 H 32.20590313 34.18911078 19.91523920 H 32.20396456 27.96992094 28.57317287 C 32.26538161 33.38029960 17.25131824 H 32.26972100 26.54057676 30.61133760 C 32.43621520 32.54285561 18.52296370 H 32.51789319 31.69659376 26.11147326 H 32.70458429 31.87692042 23.61312547 H 32.71659193 34.37605567 17.37587204 H 32.73906755 32.90342692 16.38141912 H 33.07021152 32.18371709 21.17775891 H 33.50913098 32.38934927 18.72833442 24 Lattice="32.05782468 0.0 0.0 0.0 32.05782468 0.0 0.0 0.0 32.05782468" Properties=species:S:1:pos:R:3 dft_energy_ryd=-381.63390217 molecule_idx=572 crystal_idx=496 pbc="F F F" H 13.71150797 18.21741118 -15.44273646 H 13.79035836 16.14392622 -17.79308973 H 13.85693363 19.68455574 -16.44874628 C 14.36090657 19.06799255 -15.69370883 H 14.50100117 19.66763683 -14.78326740 H 14.72915917 14.15834257 -16.76490972 C 14.81120154 16.16047216 -17.40560751 O 14.68883126 18.42806537 -18.65067784 C 15.33152889 15.06832746 -16.83992189 S 15.63433303 17.73186874 -17.78024473 C 15.72269346 18.60028848 -16.20180747 H 15.85265039 13.70006303 -14.41395605 H 16.24740958 17.91455293 -15.52378632 H 16.39674825 19.43789962 -16.43937888 H 16.36039902 12.58664152 -15.73281610 C 16.67808006 13.41145903 -15.08024185 S 16.98578017 14.82478655 -16.17289735 O 16.99104832 17.44419384 -18.22353771 O 17.35158483 15.96542600 -15.33601076 O 17.85811882 14.37992908 -17.25072346 H 17.77420874 12.20550607 -13.66441321 C 17.95527859 13.07568748 -14.30898101 H 18.26326709 13.91904691 -13.67929820 H 18.77498344 12.83393313 -14.99725372 24 Lattice="32.05782468 0.0 0.0 0.0 32.05782468 0.0 0.0 0.0 32.05782468" Properties=species:S:1:pos:R:3 dft_energy_ryd=-381.63390217 molecule_idx=573 crystal_idx=496 pbc="F F F" H 13.71150797 13.83492319 -15.44273646 H 13.79035836 15.90840815 -17.79308973 H 13.85693363 12.36777863 -16.44874628 C 14.36090657 12.98434182 -15.69370883 H 14.50100117 12.38469754 -14.78326740 H 14.72915917 17.89399180 -16.76490972 C 14.81120154 15.89186221 -17.40560751 O 14.68883126 13.62426900 -18.65067784 C 15.33152889 16.98400691 -16.83992189 S 15.63433303 14.32046563 -17.78024473 C 15.72269346 13.45204589 -16.20180747 H 15.85265039 18.35227134 -14.41395605 H 16.24740958 14.13778144 -15.52378632 H 16.39674825 12.61443475 -16.43937888 H 16.36039902 19.46569285 -15.73281610 C 16.67808006 18.64087534 -15.08024185 S 16.98578017 17.22754782 -16.17289735 O 16.99104832 14.60814053 -18.22353771 O 17.35158483 16.08690837 -15.33601076 O 17.85811882 17.67240529 -17.25072346 H 17.77420874 19.84682830 -13.66441321 C 17.95527859 18.97664689 -14.30898101 H 18.26326709 18.13328746 -13.67929820 H 18.77498344 19.21840124 -14.99725372 34 Lattice="41.614277040000005 0.0 0.0 0.0 41.614277040000005 0.0 0.0 0.0 41.614277040000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-775.92781474 molecule_idx=574 crystal_idx=497 pbc="F F F" O 16.87551945 21.83109746 -25.25499687 N 17.98544689 22.28352304 -24.93804665 H 18.04340584 19.68058679 -24.58616305 O 18.40279045 17.49227702 -22.12275399 O 18.56959090 23.23461458 -25.46711001 C 18.63855563 20.19641686 -23.83252878 C 18.69634021 21.57951127 -23.83998318 N 19.18986855 17.99974134 -22.92624311 C 19.33926702 19.48157439 -22.86006244 C 19.39724677 22.30346814 -22.84079271 O 19.35707803 23.63685181 -22.83573470 O 19.79334704 17.43157681 -23.84110330 H 19.88667222 23.92988558 -22.02362708 C 20.09416437 20.12682139 -21.87817475 C 20.09781428 21.54734993 -21.84640123 O 20.76773636 23.53552122 -20.73253469 C 20.79767670 22.25154178 -20.77598559 C 20.92640143 19.34587771 -20.91873578 O 21.08279382 18.12727797 -21.05514363 C 21.51299946 21.50760383 -19.74339218 O 21.62932537 17.28964565 -18.22939302 C 21.59232412 20.08991214 -19.81295425 H 21.59716067 23.87987163 -19.39690942 O 22.11828361 23.55650618 -18.59059966 C 22.14522843 22.22561066 -18.67782922 C 22.33331134 19.41363113 -18.84156424 N 22.49958966 17.93187398 -18.82255307 C 22.85814451 21.46905915 -17.71150684 O 22.89162579 23.02707869 -15.98523443 C 22.97822160 20.09362809 -17.80735156 N 23.51947824 22.12983286 -16.55635143 O 23.54549083 17.49747514 -19.31329609 H 23.58020082 19.55626052 -17.07448518 O 24.63829854 21.69789404 -16.24185652 8 Lattice="15.44613084 0.0 0.0 0.0 15.44613084 0.0 0.0 0.0 15.44613084" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.86684687 molecule_idx=575 crystal_idx=498 pbc="F F F" H 6.05751909 7.41796450 -8.87085124 H 6.58500433 8.94040792 -8.18599159 N 6.72348737 7.94383407 -8.31928612 C 7.78051249 7.26048552 -7.78426077 S 7.99488362 5.61797269 -8.01296792 H 8.52610702 9.01485986 -6.90535196 N 8.64943976 8.01788099 -7.04860307 H 9.44562808 7.54917622 -6.63526906 20 Lattice="25.853695560000002 0.0 0.0 0.0 25.853695560000002 0.0 0.0 0.0 25.853695560000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-105.29664122 molecule_idx=576 crystal_idx=498 pbc="F F F" H 10.36295389 13.83640865 -13.31070076 H 11.16610819 14.38035637 -11.21046640 C 11.44554134 13.75990144 -13.17013305 H 11.53399160 11.25518809 -14.48028477 H 11.63182222 13.54349074 -15.28278536 C 11.91047526 14.06129876 -11.94760835 C 12.22194044 13.30506723 -14.38455526 C 12.50091303 11.78305961 -14.41326604 H 13.02768074 11.54277007 -15.35598699 H 13.15454718 10.09232290 -13.18698096 H 13.16101487 13.86173785 -14.48248482 C 13.26413119 11.17940845 -13.26069616 H 13.26684959 13.63960733 -10.37730598 C 13.31809649 14.03626651 -11.40611885 H 13.67826928 15.07649564 -11.29674961 C 14.04286267 11.76303057 -12.33622692 C 14.38350868 13.22787024 -12.18428781 H 14.47935332 11.10217145 -11.58094712 H 14.57158830 13.69294124 -13.15876388 H 15.32643530 13.30869044 -11.62173462 21 Lattice="37.27801224 0.0 0.0 0.0 37.27801224 0.0 0.0 0.0 37.27801224" Properties=species:S:1:pos:R:3 dft_energy_ryd=-512.745829 molecule_idx=577 crystal_idx=499 pbc="F F F" H 15.67224658 19.35260971 -23.82832752 C 16.45748865 19.00386946 -23.15971968 S 16.55730848 19.74138326 -21.57752816 C 17.37770366 18.07362378 -23.47468384 H 17.44133459 17.55808538 -24.43100229 S 17.74019626 19.87427695 -18.51244911 H 17.60814300 19.46252246 -15.33865726 C 17.90954455 18.74045810 -21.02276785 C 18.40031694 18.78825334 -19.75210766 C 18.59768504 19.62250699 -15.79028987 S 18.58647425 17.68645375 -22.27396191 C 18.69891021 19.19163102 -17.21729786 H 18.93643848 20.65319091 -15.61094284 O 19.01942170 17.50531628 -14.18014274 C 19.61904091 18.25109723 -17.53677755 S 19.77865635 17.80155100 -19.22093017 S 19.78172698 18.49882186 -14.92631882 H 20.37769680 16.61182716 -16.30166006 C 20.47184983 17.69817282 -16.44133390 O 20.82017459 19.28982685 -14.27759392 H 21.53298772 17.97986726 -16.51085263 22 Lattice="28.555790759999997 0.0 0.0 0.0 28.555790759999997 0.0 0.0 0.0 28.555790759999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.95155109 molecule_idx=578 crystal_idx=500 pbc="F F F" H 11.57800310 15.30351159 -15.26143543 H 12.06417664 13.24558155 -13.52992980 O 12.29075495 15.43143571 -15.91268672 H 12.95028904 14.56080693 -12.69453961 C 13.05950864 13.66039522 -13.32129760 C 13.54167309 15.39657808 -15.20648350 H 13.57489548 16.16335546 -14.40926815 H 13.63764138 13.26878924 -15.38423549 H 13.80393026 12.54015439 -11.56271318 C 13.82587798 14.02584330 -14.59977567 H 13.90720410 11.66396866 -13.10480852 C 14.00500639 12.65304905 -12.63519689 H 14.59329657 14.92513154 -17.03237575 H 14.50498700 16.68032778 -16.67717147 C 14.63136641 15.68458293 -16.23398468 N 15.23442770 13.97662618 -14.16479401 C 15.40709663 13.22847183 -12.90279507 H 15.73535111 13.92113385 -12.11242286 O 15.94793609 15.68613376 -15.62578716 H 16.18174031 12.45793163 -13.01019769 C 16.24135942 14.80330299 -14.59541128 O 17.37053953 14.80995026 -14.10975149 11 Lattice="18.48109284 0.0 0.0 0.0 18.48109284 0.0 0.0 0.0 18.48109284" Properties=species:S:1:pos:R:3 dft_energy_ryd=-128.02400048 molecule_idx=579 crystal_idx=501 pbc="F F F" H 8.02543473 11.76432665 -9.17908236 O 8.32148731 9.72925457 -7.81954731 N 8.68733916 11.13304612 -9.62143689 C 8.78498402 9.90657993 -8.95524843 H 8.65811629 11.13002689 -10.63813938 H 8.97030507 7.31498172 -8.42267803 N 9.45981503 8.92369828 -9.66232178 H 10.07675693 9.23628114 -10.40708849 C 9.84125627 7.69309538 -8.97078525 H 10.15445545 6.94942275 -9.71422769 H 10.65746130 7.85669816 -8.24685606 15 Lattice="21.193877880000002 0.0 0.0 0.0 21.193877880000002 0.0 0.0 0.0 21.193877880000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-180.04676173 molecule_idx=580 crystal_idx=502 pbc="F F F" H 7.77372821 9.86572244 -10.80007085 O 8.55099552 10.36530722 -10.46727408 O 9.58890828 8.78142450 -11.73593352 C 9.65527112 9.76282985 -11.00150028 H 10.20797907 12.45879029 -11.13810890 H 10.28913267 11.38926640 -8.77598590 C 10.96793253 10.46339491 -10.63165850 H 11.00520453 9.75963928 -8.57468185 H 10.99014589 11.58825479 -12.49827248 C 11.03263318 11.78977759 -11.41903695 C 11.07730302 10.70905192 -9.12147659 H 11.68624611 8.94839833 -11.63725922 H 11.99028743 12.27514643 -11.18888612 O 12.05975782 9.61619779 -11.02405854 H 12.05819741 11.16052102 -8.91951903 21 Lattice="25.11392688 0.0 0.0 0.0 25.11392688 0.0 0.0 0.0 25.11392688" Properties=species:S:1:pos:R:3 dft_energy_ryd=-278.45231178 molecule_idx=581 crystal_idx=503 pbc="F F F" H 10.81820544 12.24997303 -13.94769564 H 10.87697808 11.80869135 -11.17068121 O 11.40430474 14.83269933 -10.83676240 H 11.42491815 10.11665538 -12.86326831 O 11.56898324 15.30976299 -13.63765454 C 11.87398498 11.93762893 -13.92249505 C 11.93486997 11.57060782 -11.35969981 H 12.07745231 11.42260932 -14.87117461 C 12.01548740 14.08349393 -11.58157653 C 12.06188605 14.31904027 -13.12330635 C 12.11515961 10.96695218 -12.75894759 H 12.24385087 10.83280397 -10.60672873 C 12.79118337 12.86348575 -11.08322020 C 12.78039959 13.22714099 -13.91584446 H 12.91992107 13.58533563 -14.94302917 H 12.93597329 12.97326194 -10.00132799 H 13.13178053 10.54884680 -12.84385436 C 14.15237706 12.71348849 -11.75724013 C 14.15104432 12.93045071 -13.30824217 O 15.17745629 12.44734930 -11.14875782 O 15.18397448 12.89991274 -13.95868361 10 Lattice="19.72148472 0.0 0.0 0.0 19.72148472 0.0 0.0 0.0 19.72148472" Properties=species:S:1:pos:R:3 dft_energy_ryd=-240.14007679 molecule_idx=582 crystal_idx=504 pbc="F F F" S 7.16746233 8.39644983 -9.27523673 H 8.54084221 10.82555397 -8.56067493 C 8.61724889 9.05481094 -9.66540665 N 9.10388395 10.27018534 -9.20446713 S 9.80539246 8.31677143 -10.73391636 C 10.36958697 10.70385478 -9.59600935 O 10.90280666 11.73770913 -9.21117974 C 10.98208338 9.70518326 -10.57836797 H 11.13101834 10.20122331 -11.54771041 H 11.95746071 9.36604390 -10.20481663 26 Lattice="29.84889096 0.0 0.0 0.0 29.84889096 0.0 0.0 0.0 29.84889096" Properties=species:S:1:pos:R:3 dft_energy_ryd=-379.74863757 molecule_idx=583 crystal_idx=505 pbc="F F F" H 13.28668701 17.18350211 -12.02422065 H 13.18063130 15.26312313 -15.50964760 H 13.29744224 17.56608631 -13.78211727 C 13.87087335 17.12862846 -12.95008219 O 14.14002767 15.72692800 -13.15938682 H 14.02475494 11.20255242 -13.62921974 C 14.21548287 15.60413336 -15.62155430 H 14.25254914 14.76269017 -17.63757769 O 14.17996589 17.01812715 -16.02588559 O 14.49029070 13.13474905 -14.08626611 H 14.81312960 17.69293966 -12.83306670 C 14.96998003 15.47093479 -14.28664242 C 14.94814716 14.97181749 -16.80785563 H 15.09733669 12.85749405 -16.51478780 C 14.93230113 11.80394726 -13.75306376 C 15.25917216 17.25478752 -16.83713316 H 15.56197537 11.38170813 -14.55301284 C 15.55781898 14.05827829 -14.14425352 C 15.76992527 13.73165962 -16.49769675 H 15.50702894 11.81328281 -12.81078023 H 15.83325408 16.16316853 -14.30404330 O 15.82052062 16.07450120 -17.23596146 S 15.79614887 18.73320654 -17.25602646 H 16.19017789 13.99240356 -13.24232786 O 16.46006914 13.80468440 -15.23662838 H 16.54639082 13.60674765 -17.26284352 18 Lattice="28.75122432 0.0 0.0 0.0 28.75122432 0.0 0.0 0.0 28.75122432" Properties=species:S:1:pos:R:3 dft_energy_ryd=-418.27106149 molecule_idx=584 crystal_idx=506 pbc="F F F" H 11.42307625 13.99972436 -15.03506374 H 12.14283033 13.63945040 -16.62506820 C 12.31236957 13.59611793 -15.54146764 H 12.39799596 12.54561234 -15.23161663 S 13.14481996 13.52340981 -12.58744470 C 13.55282874 14.37287325 -15.17222334 H 13.80275575 15.13356914 -17.16923385 C 14.08155783 14.36590109 -13.85720800 S 14.18204144 11.78067353 -12.21118609 C 14.20635087 15.13416515 -16.15545972 C 15.26094476 15.10299606 -13.56588051 C 15.35414095 15.87165151 -15.86533929 S 15.48251767 12.24962669 -10.65900220 C 15.88880509 15.84871441 -14.57555098 H 15.84222674 16.45446840 -16.64640297 S 15.96341455 15.25770141 -11.92847168 H 16.79626709 16.40416052 -14.33891919 S 16.90419148 13.45831911 -11.57359625 45 Lattice="45.03026304 0.0 0.0 0.0 45.03026304 0.0 0.0 0.0 45.03026304" Properties=species:S:1:pos:R:3 dft_energy_ryd=-543.68088145 molecule_idx=585 crystal_idx=507 pbc="F F F" O 17.72360327 20.80407713 18.36065380 O 17.93778170 22.28202160 16.74070147 N 18.30762150 21.73647505 17.79080592 H 19.54944027 20.73130003 19.96788476 C 19.56411031 22.24336981 18.41997192 H 19.79386976 23.84125823 16.96950117 C 20.06488993 21.59129900 19.54394073 C 20.19565360 23.34790470 17.85165054 O 21.21218565 20.30198465 21.76856740 C 21.25329583 22.05436659 20.12672760 H 21.32891611 21.56570294 26.56727796 C 21.36703714 23.79103858 18.46235954 H 21.42997122 23.49246359 24.28991025 O 21.55669238 25.50377883 16.88102055 H 21.62788320 21.17293740 24.14817908 C 21.76894611 21.30243005 21.32204890 C 21.91076097 23.17025614 19.58802620 N 22.06850054 24.97340925 17.87741296 H 22.23502500 24.08338019 26.60455932 C 22.39491386 21.82910457 26.62743459 C 22.44273110 23.16727611 24.55990648 C 22.61982519 21.62928916 24.26571692 C 22.72034559 23.23946084 26.09877546 H 22.74899656 21.67247096 27.65672086 H 22.83178783 23.54982914 20.02375926 O 22.89838504 21.86028314 21.82284498 O 23.11561123 25.34470968 18.42871425 C 23.25337729 21.09377890 25.57489858 H 23.26682768 19.99767126 25.63778972 H 23.25783938 25.12662615 24.12561491 H 23.32973508 20.14311781 22.90595016 C 23.45177695 21.22493584 23.05173379 C 23.52278487 24.07371433 23.94161503 H 23.62960187 23.94473356 22.85641694 C 24.27062254 23.25073440 26.12436537 C 24.63951959 21.76486883 25.75801041 H 24.72449908 23.68232769 27.02387784 C 24.79138476 23.71830740 24.72420645 C 24.94758058 21.59732970 23.13622591 H 25.19719512 22.26380638 22.29693875 H 25.27479647 21.21116289 26.46076033 C 25.33731680 22.27408916 24.45336623 H 25.54697106 20.68559351 22.99957877 H 25.55302361 24.50714970 24.69664083 H 26.43013847 22.25194727 24.56070944 44 Lattice="46.017221039999995 0.0 0.0 0.0 46.017221039999995 0.0 0.0 0.0 46.017221039999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-255.88019798 molecule_idx=586 crystal_idx=508 pbc="F F F" H 17.55772495 21.02590591 19.80815375 H 17.60254093 22.80814776 21.70565311 H 18.14218904 23.40227865 20.12996419 H 18.43694119 20.57841152 21.28537823 C 18.38888489 22.70203579 20.94434132 C 18.43786983 21.26213651 20.42309153 H 19.66915219 21.53011574 18.64848895 H 19.63083118 23.92467067 22.27609838 C 19.73512949 21.04852234 19.63748230 C 19.72168590 23.11385926 21.55526631 H 19.90016136 19.97555362 19.46173928 C 20.79549784 22.04788187 21.86064646 C 20.93537897 21.62097385 20.38170213 C 20.99774407 23.11990782 20.70143002 H 21.10490625 24.59851466 23.12480553 H 21.87801672 21.15343229 20.10163746 H 21.98963644 22.71771307 24.58254281 C 21.99841665 23.02103965 21.87267726 C 22.06878831 24.11657806 22.93382687 H 22.56520966 24.32486003 25.02941578 C 22.62785139 23.55357691 24.25571112 H 22.75019377 24.89947229 22.56603626 C 23.40990703 22.48124708 21.65823514 H 23.45730338 21.69437930 20.89774296 H 23.37400627 21.11771468 23.33864933 C 24.00843186 21.94083576 22.97461303 H 24.03485134 23.31481234 21.30231322 C 24.04355176 23.01572410 24.06107944 H 24.09760971 24.83466344 25.87996301 C 25.00121413 22.88357553 25.26440588 H 24.99623143 21.51980811 22.76101109 C 25.05099041 24.37488397 25.62532768 C 25.24819498 23.98640854 24.14368835 H 26.04156401 25.99778039 26.62839299 H 26.24044084 24.42225763 27.41055007 C 26.21745924 24.92945534 26.43280793 C 26.30957073 22.90982958 24.46388297 H 26.42798536 22.11974510 23.72401439 C 27.54617256 24.73008791 25.69824234 C 27.61388222 23.30099765 25.14847692 H 27.58421523 25.43169821 24.85118625 H 27.81548342 22.58324706 25.96075304 H 28.40075161 24.94846330 26.35471702 H 28.43796107 23.20932617 24.42638750 20 Lattice="30.91279464 0.0 0.0 0.0 30.91279464 0.0 0.0 0.0 30.91279464" Properties=species:S:1:pos:R:3 dft_energy_ryd=-303.94121457 molecule_idx=587 crystal_idx=509 pbc="F F F" H 13.79941636 14.71802804 -18.91545146 H 14.52753274 17.56308028 -16.13973676 O 14.75073548 13.54612562 -16.78694142 C 14.84999737 15.02751249 -18.99259461 H 14.97225032 15.84520835 -19.70989348 H 14.88974989 17.51422682 -14.36125923 O 15.34981129 13.45739764 -14.06044287 C 15.19831344 14.67677763 -16.69474077 O 15.30885394 15.57275646 -17.72248688 C 15.31477725 17.59464523 -15.37198237 H 15.23302686 14.49158796 -11.66519258 H 15.46243859 14.16087823 -19.27303237 C 15.69303300 14.61198204 -14.25063215 N 15.66325962 15.27765098 -15.49979877 H 15.89929310 18.51800712 -15.46563007 O 16.14781683 15.47198668 -13.28894072 O 16.28202780 16.53329846 -15.59250034 C 16.22378660 14.84983013 -11.97408102 H 16.58763082 15.64152422 -11.31186427 H 16.92115917 14.00240602 -11.99770826 16 Lattice="29.640015719999997 0.0 0.0 0.0 29.640015719999997 0.0 0.0 0.0 29.640015719999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-211.71273129 molecule_idx=588 crystal_idx=510 pbc="F F F" H 10.76029061 12.58896567 -15.88674712 O 11.22697241 13.28952669 -15.38285364 C 12.56802666 13.12765748 -15.68003796 H 12.90371883 14.80589545 -14.29227469 O 12.96490366 12.24105188 -16.43751883 C 13.39113695 14.13135725 -14.99399818 C 14.71709294 14.21335288 -15.26289510 H 15.13467341 13.50870810 -15.98606376 O 15.17373133 16.07163762 -13.76617328 C 15.63447597 15.15112017 -14.70107013 H 16.04592854 17.62503555 -12.68700300 C 16.24896769 16.84789549 -13.41541951 C 16.98386394 15.36097174 -14.91547056 C 17.37579494 16.45282045 -14.08876210 H 17.60610219 14.79189632 -15.59830546 H 18.36397716 16.89176450 -14.00506388 11 Lattice="22.07229696 0.0 0.0 0.0 22.07229696 0.0 0.0 0.0 22.07229696" Properties=species:S:1:pos:R:3 dft_energy_ryd=-235.72995298 molecule_idx=589 crystal_idx=511 pbc="F F F" H 9.01203982 12.78182743 -10.01281310 N 9.61775833 12.40182590 -10.73527834 N 9.76929225 10.32481932 -9.55084776 C 10.20354115 11.18893308 -10.45302757 H 10.22725583 13.08060261 -11.18265792 O 10.61867505 9.21255624 -9.67592426 C 11.33214877 10.61502945 -11.12895830 N 11.57886373 9.40906394 -10.65026514 N 12.03595579 11.28758819 -12.13221804 N 13.02389911 10.72160875 -12.64124341 N 13.94678670 10.34236166 -13.20298272 22 Lattice="27.976634280000003 0.0 0.0 0.0 27.976634280000003 0.0 0.0 0.0 27.976634280000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-243.64209723 molecule_idx=590 crystal_idx=512 pbc="F F F" H 11.02740155 15.22787222 -13.06365898 H 11.04662416 13.74691639 -12.09000803 H 11.40640217 13.34269699 -14.36687883 H 11.46104477 15.31208433 -11.32759150 C 11.54934886 14.71468231 -12.24144444 C 12.45945243 13.24341604 -14.61248512 H 12.71369135 12.71600177 -15.52640553 C 12.99909580 14.51883578 -12.57150585 C 13.38754437 13.78060331 -13.78075088 N 13.86787963 15.03424482 -11.74484675 H 14.15464595 14.20207898 -16.65226034 H 14.64232519 12.06201883 -15.31925303 N 14.78624644 13.67844563 -14.01220842 C 15.17808202 13.85077571 -16.46644000 N 15.18253367 14.86397708 -12.05383016 C 15.25337516 12.97023425 -15.21655227 H 15.51380273 13.27879466 -17.34271514 C 15.71866487 14.24405016 -13.16358229 H 15.83802574 14.72044003 -16.34631968 H 15.84944997 15.28766820 -11.41440228 H 16.29026074 12.67427101 -15.02125882 S 17.37730104 14.23309013 -13.36880037 16 Lattice="26.884894680000002 0.0 0.0 0.0 26.884894680000002 0.0 0.0 0.0 26.884894680000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-341.93534308 molecule_idx=591 crystal_idx=513 pbc="F F F" O 9.60674228 11.18510100 -13.54345480 C 10.65709168 11.80380929 -13.50462619 S 10.75881434 13.59273565 -13.65077692 S 12.26235622 11.02387626 -13.28819015 O 12.43627226 16.06648956 -13.76856611 C 12.49641731 13.70176891 -13.51839837 H 13.03561918 16.83405854 -13.81108649 C 13.19174307 14.92134342 -13.59245918 C 13.20257613 12.49362352 -13.34655141 C 14.58456686 14.91992190 -13.49562845 C 14.60532978 12.50206636 -13.24658449 H 15.12840435 15.86380176 -13.56355089 O 15.22898652 11.27812145 -13.08191292 C 15.28677841 13.71803163 -13.32233248 H 16.19386745 11.41534126 -13.06870716 H 16.37552586 13.73100121 -13.24826568 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=592 crystal_idx=513 pbc="F F F" H 4.59272455 4.94317840 -5.68040064 O 4.73274749 5.12618835 -4.73454450 H 5.67452795 4.93063327 -4.58505486 15 Lattice="24.07632444 0.0 0.0 0.0 24.07632444 0.0 0.0 0.0 24.07632444" Properties=species:S:1:pos:R:3 dft_energy_ryd=-200.53740872 molecule_idx=593 crystal_idx=514 pbc="F F F" H 9.57035350 10.09895090 -11.86954456 H 9.92608928 10.94597577 -9.70600696 N 10.34150901 10.75504157 -11.74814032 C 10.59728331 11.28412402 -10.49795264 O 10.81090824 10.51776823 -14.01938176 C 11.08629395 11.04030324 -12.92538250 N 11.55439111 12.12891323 -10.21992399 C 12.12646853 11.97022527 -12.60583146 C 12.33743381 12.47743266 -11.30567351 N 13.07729940 12.51501689 -13.43446597 H 13.15633367 12.31479631 -14.42620769 C 13.46072579 13.35197304 -11.37336280 C 13.88678774 13.35043389 -12.69251804 H 13.90162734 13.90843357 -10.55394222 H 14.70722387 13.88133996 -13.16239413 18 Lattice="29.37160548 0.0 0.0 0.0 29.37160548 0.0 0.0 0.0 29.37160548" Properties=species:S:1:pos:R:3 dft_energy_ryd=-157.04014246 molecule_idx=594 crystal_idx=515 pbc="F F F" H 12.13082677 16.14414972 -14.05063664 C 13.18775832 15.96744420 -13.85196333 H 13.34819284 17.41420272 -12.26323745 N 13.47238044 14.20661988 -15.65568152 C 13.87457269 16.66524300 -12.85631963 C 13.89777560 15.01815648 -14.60267119 H 13.93450412 12.80597867 -17.92361864 H 14.24332764 11.51048678 -16.74875631 C 14.53998778 13.50999774 -16.01049809 C 14.59320946 12.49290042 -17.10364222 C 15.24194040 16.42489830 -12.59715435 C 15.27383994 14.79068900 -14.32513966 H 15.61633698 12.37693685 -17.48880491 N 15.65394873 13.81681123 -15.23988031 H 15.74202889 16.98894552 -11.81043241 C 15.96811060 15.47870874 -13.32623088 H 16.58007344 13.41698753 -15.34785574 H 17.02299434 15.29265213 -13.11928560 12 Lattice="19.7275176 0.0 0.0 0.0 19.7275176 0.0 0.0 0.0 19.7275176" Properties=species:S:1:pos:R:3 dft_energy_ryd=-169.63470301 molecule_idx=595 crystal_idx=516 pbc="F F F" H 7.70492373 9.64951841 -8.30812511 H 8.23964890 8.48390957 -9.40520260 N 8.51236764 9.23762888 -8.77467410 N 9.27029960 11.52026292 -9.13326743 C 9.31127828 10.21661964 -9.35446290 H 10.07632118 8.25357468 -11.27681936 N 10.33971275 12.08838842 -9.84000486 N 10.36677790 9.90233600 -10.18782785 N 10.78651988 8.64523595 -10.65029016 H 10.90673110 8.01906423 -9.84801270 C 10.97476115 11.11755878 -10.45678304 H 11.84541736 11.20066199 -11.09928947 33 Lattice="40.364994599999996 0.0 0.0 0.0 40.364994599999996 0.0 0.0 0.0 40.364994599999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-460.90096763 molecule_idx=596 crystal_idx=517 pbc="F F F" H 15.48513905 18.57382859 -19.26316144 C 16.54739670 18.71224838 -19.01893569 H 16.68611160 20.74372590 -19.79386405 H 16.63074872 19.02138985 -17.96845430 H 17.06330299 17.74993792 -19.14247670 H 17.06130928 19.46946714 -20.99534727 C 17.16610649 19.75672724 -19.93181340 O 18.56535050 19.84183596 -19.60329777 H 18.92259116 20.66191901 -21.50237892 H 19.22736655 21.76987703 -20.10896967 C 19.28316560 20.72924906 -20.46404582 H 20.18758621 18.15909296 -20.39641116 O 20.45987778 18.75019089 -22.34293999 H 20.50906893 23.38541095 -24.00717608 C 20.73846505 20.24274045 -20.43875875 C 20.87059967 18.79458281 -20.96784586 H 20.94936421 24.52900084 -22.68061745 N 21.08057795 22.08325938 -21.88052202 H 21.21399298 19.06337293 -22.87589823 N 21.25162324 20.41647035 -19.01772817 O 21.26068967 21.57013419 -18.51911305 C 21.32922605 23.78487783 -23.39415312 H 21.44442069 17.55587005 -16.63351991 N 21.57108679 19.29346115 -18.46170537 N 21.66373341 21.09053605 -21.29065787 H 21.90565936 18.45755643 -20.83979087 O 21.93795769 19.53280854 -17.15314665 O 22.00476563 22.70730314 -22.69325895 H 22.10489939 24.22367772 -24.03128355 C 22.29034002 18.25408085 -16.56246874 H 22.51275047 18.48382647 -15.51478212 O 22.86417796 20.72114592 -21.40797330 H 23.17531646 17.83516204 -17.06227199 12 Lattice="18.59084892 0.0 0.0 0.0 18.59084892 0.0 0.0 0.0 18.59084892" Properties=species:S:1:pos:R:3 dft_energy_ryd=-169.55166652 molecule_idx=597 crystal_idx=518 pbc="F F F" H 7.85799311 9.17342744 -7.08767924 H 8.04589912 9.38072881 -9.41112405 H 8.39776426 8.82620510 -12.02560143 O 8.68196062 9.61549010 -11.52493769 N 8.90228065 9.21340630 -8.89209442 C 8.89667936 9.23658375 -7.43300365 H 9.35515326 10.15664863 -7.03966148 H 9.46086998 8.38023760 -7.03924959 N 9.96415405 9.20809605 -10.99896381 C 10.07749710 9.27000925 -9.58071250 H 10.68828784 9.78747264 -11.43296118 O 11.20697432 9.28720800 -9.06952457 26 Lattice="37.729843200000005 0.0 0.0 0.0 37.729843200000005 0.0 0.0 0.0 37.729843200000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-364.31691489 molecule_idx=598 crystal_idx=519 pbc="F F F" H 16.76208519 18.57441621 -13.65797856 H 17.00843287 21.14555222 -20.78381434 H 17.07059861 20.22531222 -14.32818107 H 17.26550279 20.85865285 -23.25880325 C 17.44674447 19.19735926 -14.24763939 S 17.53932534 18.44933999 -15.88900254 C 17.67325568 20.39087620 -21.20209384 C 17.82750775 20.22250729 -22.57462404 O 18.22943761 19.78240536 -18.98469467 C 18.40431685 19.56360672 -20.33933340 H 18.44849515 19.21608864 -13.79875199 C 18.69311377 19.46669738 -16.69269381 C 18.70327152 19.24210528 -23.08340572 H 18.81755364 19.12744408 -24.16103292 C 18.93962528 19.00992789 -18.09681831 C 19.27051795 18.56753549 -20.81935510 C 19.41366163 18.42462563 -22.21355426 S 19.47601435 20.77762817 -16.08582100 C 19.78137859 17.99629817 -18.44869578 C 20.00053164 17.69984634 -19.87320287 H 20.09717547 17.65256937 -22.56766392 H 20.17222507 16.14584056 -17.42962794 H 20.48130388 17.60128413 -16.43655052 C 20.54515979 17.18082185 -17.44622326 O 20.75912473 16.78212782 -20.24710975 H 21.59749351 17.12298393 -17.75718070 13 Lattice="25.140228120000003 0.0 0.0 0.0 25.140228120000003 0.0 0.0 0.0 25.140228120000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-147.3090243 molecule_idx=599 crystal_idx=520 pbc="F F F" O 11.12477698 14.85149503 -12.56639335 H 11.15413641 9.81869035 -12.56639310 H 11.27223718 12.28924335 -12.56639312 C 12.24549352 9.78442846 -12.56639384 C 12.36524162 12.23164391 -12.56639426 C 12.34362614 14.68505791 -12.56639213 H 12.67350888 16.55389491 -12.56639360 H 12.71822961 8.80297693 -12.56639314 C 12.97150348 10.91997809 -12.56639185 C 13.05462422 13.39511819 -12.56639352 O 13.22977417 15.74540964 -12.56639460 H 14.06445022 10.86982826 -12.56639330 H 14.14551077 13.41534813 -12.56639328 18 Lattice="27.10318968 0.0 0.0 0.0 27.10318968 0.0 0.0 0.0 27.10318968" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.42736811 molecule_idx=600 crystal_idx=521 pbc="F F F" H 10.55546787 14.81130086 -11.83696016 H 11.25170309 13.58401970 -10.86660093 N 11.38772894 14.29090959 -11.58149075 H 11.53468820 15.57345895 -13.91425782 C 12.30068005 14.81128659 -13.76906904 C 12.31719016 14.03862376 -12.57446689 C 13.25974917 14.58942983 -14.73258327 H 13.26909127 15.16383833 -15.65653782 C 13.29923116 13.06089802 -12.40072917 H 13.31090098 12.46620615 -11.48469590 C 14.26105277 13.61070256 -14.56610576 C 14.28767331 12.80942841 -13.37730817 H 15.19915022 11.29942200 -12.31033890 N 15.21694319 11.83805945 -13.16684859 N 15.23337039 13.46485315 -15.62012356 O 15.18476924 14.23504210 -16.60047233 H 15.90338311 11.68023235 -13.90629593 O 16.11422810 12.55928956 -15.52211643 20 Lattice="36.05249088 0.0 0.0 0.0 36.05249088 0.0 0.0 0.0 36.05249088" Properties=species:S:1:pos:R:3 dft_energy_ryd=-270.43967181 molecule_idx=601 crystal_idx=522 pbc="F F F" H 13.05610715 17.50444386 17.11861141 H 13.16784216 16.57447988 15.57352476 C 13.60422004 17.37819425 16.17578875 H 13.59784414 18.33106066 15.63014836 O 14.97015429 16.95993073 16.44165030 O 15.24667129 18.94627515 17.59801965 C 15.67907485 17.87994388 17.18941667 N 16.95617416 17.36806484 17.38100296 H 17.17219039 16.44733289 16.98236400 N 17.88409440 18.08583528 18.05574766 C 19.05695247 17.54376324 18.18397275 H 19.29599963 16.54879866 17.77127054 O 19.92009192 19.45903999 19.41260938 C 20.13429456 18.20843464 18.86326096 H 21.10990264 20.82988182 20.43755327 C 21.11507039 19.85449017 19.96419957 C 21.44575937 17.82907875 19.07276667 H 21.89693655 16.89688189 18.74969867 C 22.07588947 18.89636706 19.78231407 H 23.10862739 18.95159976 20.10997702 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-149.54429246 molecule_idx=602 crystal_idx=523 pbc="F F F" O 4.54956076 4.25356501 -4.05868575 S 4.89081093 4.72950098 -5.39470012 O 5.55962829 6.01693400 -5.54661412 17 Lattice="19.89310428 0.0 0.0 0.0 19.89310428 0.0 0.0 0.0 19.89310428" Properties=species:S:1:pos:R:3 dft_energy_ryd=-98.24729487 molecule_idx=603 crystal_idx=523 pbc="F F F" H 7.59998757 10.33992590 -9.96165238 H 8.50346240 9.36334945 -8.79145757 H 8.58450674 8.23107059 -10.99201049 C 8.60876887 9.98788328 -9.69599427 H 9.14756107 11.74418448 -8.51298205 C 9.19752229 9.13207622 -10.83063020 H 9.17917202 9.70728745 -11.77246819 C 9.53295496 11.17345534 -9.37274725 H 9.56402075 11.86455132 -10.23321350 C 10.65256017 8.72908376 -10.51969371 H 10.66456531 8.04010211 -9.65696567 H 10.94620494 10.03591661 -8.18406438 C 10.96066551 10.67278557 -9.08618183 H 11.09577565 8.19327944 -11.37257467 N 11.53191541 9.86216180 -10.17731339 H 11.64070447 11.51380798 -8.88331802 H 11.63761334 10.45704012 -11.00469385 14 Lattice="22.2962544 0.0 0.0 0.0 22.2962544 0.0 0.0 0.0 22.2962544" Properties=species:S:1:pos:R:3 dft_energy_ryd=-162.10013597 molecule_idx=604 crystal_idx=524 pbc="F F F" N 10.15135673 12.47911809 -12.79969611 H 10.19178926 10.34461513 -12.64492649 H 10.34073983 8.83621066 -10.48557158 C 10.45924962 11.32163290 -12.25763847 H 10.60875336 14.49977422 -12.17104299 C 10.70970670 13.44157971 -11.95384997 N 11.19884627 11.47821724 -11.08455422 C 11.35466401 12.85438641 -10.89891329 C 11.41190909 9.04793470 -10.61851292 H 11.66067729 8.86543481 -11.67242036 C 11.71353653 10.47372108 -10.21825129 H 11.90440886 13.23301861 -10.04724618 H 11.99330697 8.38145956 -9.97566950 O 12.34801287 10.78985427 -9.21866405 37 Lattice="33.12760248 0.0 0.0 0.0 33.12760248 0.0 0.0 0.0 33.12760248" Properties=species:S:1:pos:R:3 dft_energy_ryd=-439.5086804 molecule_idx=605 crystal_idx=525 pbc="F F F" H 13.27555061 14.72611182 -15.84933370 H 14.17920537 14.13152557 -14.43038552 H 14.10734166 17.51595489 -17.41838864 H 14.15400136 16.93846145 -15.29833723 C 14.22965714 14.29708847 -15.51609583 H 14.38109774 13.33171515 -16.01725173 H 14.75997422 19.18893904 -17.44546589 C 14.92837712 18.15237066 -17.76403426 H 14.96503015 18.11709444 -18.85623564 C 15.19527114 16.61486261 -15.14549375 H 15.35049913 16.53450165 -14.06216819 C 15.37343576 15.23677074 -15.84634501 O 15.41803591 15.39909548 -17.30499323 C 16.08592785 17.75959532 -15.66223646 C 16.29242451 17.68700169 -17.16562697 O 16.49188986 18.64588547 -14.91798199 C 16.60728750 16.18251995 -17.50562918 O 16.71361820 17.13444926 -19.86225589 H 16.73333570 15.06883771 -13.41677557 H 16.73271039 13.56698747 -15.86069775 C 16.77598718 14.63019329 -15.59396630 C 17.24616466 16.22182103 -18.88387581 O 17.28027794 19.86575112 -18.13245619 C 17.42704487 18.44541353 -17.87339832 C 17.43833051 14.82236137 -14.22179065 C 17.65158753 15.43814298 -16.56130700 H 17.70976255 15.31355589 -19.28088145 C 17.84304302 17.57219590 -19.03344370 H 18.02167044 13.93836925 -13.92793307 O 18.36700045 15.93936476 -14.34630587 H 18.23970793 19.63940811 -16.20647508 H 18.28601221 14.80371114 -17.19641011 C 18.36150900 19.40303653 -17.26408574 C 18.59134931 16.24935675 -15.67342085 H 18.77456287 17.76307099 -19.56951634 H 19.36641925 19.49409846 -17.68733238 O 19.45305725 17.03853838 -16.00982718 11 Lattice="16.95863736 0.0 0.0 0.0 16.95863736 0.0 0.0 0.0 16.95863736" Properties=species:S:1:pos:R:3 dft_energy_ryd=-43.70831282 molecule_idx=606 crystal_idx=526 pbc="F F F" H 6.72596367 8.03697476 -8.49799106 H 7.55523954 6.46900021 -8.32589744 C 7.66498326 7.49783884 -8.69930349 H 7.79260117 7.44693467 -9.79164895 H 8.11228989 10.24511516 -8.35989570 H 8.72100231 8.23572151 -6.95545642 C 8.85455961 8.21733222 -8.04944179 C 9.01557916 9.65166740 -8.57057447 H 9.16994935 9.65271077 -9.66076789 H 9.77859622 7.64928431 -8.24470895 H 9.87362444 10.16180869 -8.10870242 42 Lattice="45.57983724 0.0 0.0 0.0 45.57983724 0.0 0.0 0.0 45.57983724" Properties=species:S:1:pos:R:3 dft_energy_ryd=-460.22234065 molecule_idx=607 crystal_idx=527 pbc="T T T" H 19.88691468 22.25384375 25.46792951 O 20.57158297 22.32140433 21.29423817 O 20.89767196 25.56599981 21.21675333 H 20.66474632 20.74751231 23.24662509 H 20.58970241 23.48127553 27.42127451 H 20.87962254 21.13135810 26.42885103 C 21.10871963 22.55507258 22.38024683 H 21.05899289 24.03404166 19.17080413 C 20.90435057 22.06453951 25.83218787 N 21.03098041 21.68045776 23.45814688 C 21.37059958 23.25683118 26.67788538 S 22.15545608 24.98607379 21.63810794 N 21.84616381 23.70189572 22.68455866 N 21.76149376 21.90437732 24.63086785 C 22.13253905 23.86245688 19.13552525 H 21.43389376 24.12950895 26.00765491 H 22.57325722 22.32676786 28.21556846 H 22.14155606 22.99918522 17.16244376 H 22.31918211 23.71609936 23.59343810 O 23.14532162 25.75900893 22.37365334 C 22.92291403 24.22283457 20.23064595 C 22.70886676 23.06188534 27.40322974 C 22.74659977 23.27672122 18.02673469 H 22.98552280 24.01232903 27.88462851 H 22.49236133 19.90141636 24.70785625 C 22.87380760 20.94392348 24.75481909 H 23.21910723 20.55013001 26.86109356 C 23.68856151 21.12275074 26.04582729 C 24.30626050 24.00617631 20.23485700 C 23.87253461 22.57860880 26.51904663 H 23.51579782 21.09843851 23.87434451 C 24.13038750 23.04204149 18.00144683 H 24.90005100 24.31541941 21.09465129 H 24.00229019 23.24970117 25.65386424 H 24.12978756 22.41032130 15.92821881 C 24.89924571 23.41644179 19.11858865 H 24.79904876 22.64235539 27.10798849 H 24.66961533 20.65868517 25.86869040 C 24.78425111 22.38823374 16.80970381 H 25.01633361 21.33355097 17.02613713 H 25.97835675 23.25524486 19.10262836 H 25.73282621 22.88235474 16.55551276 17 Lattice="22.15887408 0.0 0.0 0.0 22.15887408 0.0 0.0 0.0 22.15887408" Properties=species:S:1:pos:R:3 dft_energy_ryd=-347.18876445 molecule_idx=608 crystal_idx=528 pbc="F F F" H 9.32672764 11.77394993 -10.48883688 H 9.52356951 9.80908666 -9.42559549 O 9.78744174 10.16256025 -12.59611650 H 9.99119921 10.65090862 -13.41533315 O 10.14442636 10.45980270 -9.05187533 C 10.26978522 11.54556423 -9.97188615 H 10.59932830 12.42563444 -9.40902824 H 10.88571069 9.14049747 -11.19132419 O 10.93969908 13.50351419 -11.67804878 C 11.01791210 9.98141286 -11.88314468 C 11.32328241 11.23002601 -11.05038199 N 11.47157436 12.44509498 -12.00962273 H 11.86160386 9.76015403 -12.54839749 O 12.10377491 12.23742799 -13.05395982 N 12.70747478 11.10208050 -10.35970122 O 13.15706192 12.12369751 -9.83663967 O 13.22345188 9.98261162 -10.36413179 16 Lattice="25.681758480000003 0.0 0.0 0.0 25.681758480000003 0.0 0.0 0.0 25.681758480000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-268.98924148 molecule_idx=609 crystal_idx=529 pbc="F F F" H 9.97965791 13.23472422 -12.95017386 O 10.25246554 10.76786624 -12.80864083 H 10.84994293 15.58360098 -13.02902277 C 11.04800535 13.43542820 -12.92511251 N 11.47146103 10.98020176 -12.79098911 C 11.55053416 14.74871408 -12.96857173 C 11.94444822 12.36953267 -12.84744839 O 12.35063225 10.09169507 -12.72539586 N 12.85795329 15.07653453 -12.93960284 C 13.30549049 12.67056360 -12.81974987 C 13.71026860 14.04496247 -12.86719868 N 14.46641645 11.94902327 -12.75245601 H 14.50737896 10.93371064 -12.70938437 N 15.09912773 14.12651378 -12.82704127 C 15.50300376 12.87403211 -12.76092296 H 16.53967378 12.54935682 -12.71474942 23 Lattice="30.98529504 0.0 0.0 0.0 30.98529504 0.0 0.0 0.0 30.98529504" Properties=species:S:1:pos:R:3 dft_energy_ryd=-343.62842818 molecule_idx=610 crystal_idx=530 pbc="F F F" H 13.09704784 14.85249806 -12.82890930 H 13.16569932 14.98010805 -14.61804338 C 13.65108052 14.56111549 -13.73163658 S 13.92512293 17.07661803 -20.26800641 H 13.65182142 13.46281396 -13.81502063 H 14.01599063 16.34546217 -17.83208357 N 14.97717530 16.11259417 -18.09173312 N 15.01555281 15.08339657 -13.62646868 C 15.23202267 16.35880618 -19.49813916 N 15.11089140 15.37370416 -15.91579994 H 15.45725149 15.96636670 -11.72900616 H 15.20784853 14.20234389 -11.74441137 C 15.63737524 15.04215323 -12.30493374 C 15.74822535 15.62665817 -17.08984893 C 15.68066645 15.52836541 -14.73083659 S 16.72137375 15.90300451 -20.18525294 H 16.71824975 14.87077875 -12.39016845 N 17.06316455 15.39797981 -17.30711409 N 16.91782233 16.11489257 -14.51266488 H 17.32174331 15.44966315 -18.35253331 H 17.33811224 16.55278729 -15.33134097 H 17.04957764 16.62093553 -13.64168815 H 17.52069326 14.74146300 -16.67886855 23 Lattice="30.98529504 0.0 0.0 0.0 30.98529504 0.0 0.0 0.0 30.98529504" Properties=species:S:1:pos:R:3 dft_energy_ryd=-343.62842818 molecule_idx=611 crystal_idx=530 pbc="F F F" H 13.09704784 16.12354619 -12.82890930 H 13.16569932 15.99593620 -14.61804338 C 13.65108052 16.41492876 -13.73163658 S 13.92512293 13.89942622 -20.26800641 H 13.65182142 17.51323029 -13.81502063 H 14.01599063 14.63058208 -17.83208357 N 14.97717530 14.86345008 -18.09173312 N 15.01555281 15.89264768 -13.62646868 C 15.23202267 14.61723807 -19.49813916 N 15.11089140 15.60234009 -15.91579994 H 15.45725149 15.00967755 -11.72900616 H 15.20784853 16.77370036 -11.74441137 C 15.63737524 15.93389102 -12.30493374 C 15.74822535 15.34938608 -17.08984893 C 15.68066645 15.44767884 -14.73083659 S 16.72137375 15.07303974 -20.18525294 H 16.71824975 16.10526550 -12.39016845 N 17.06316455 15.57806444 -17.30711409 N 16.91782233 14.86115168 -14.51266488 H 17.32174331 15.52638110 -18.35253331 H 17.33811224 14.42325696 -15.33134097 H 17.04957764 14.35510872 -13.64168815 H 17.52069326 16.23458125 -16.67886855 20 Lattice="33.40225728 0.0 0.0 0.0 33.40225728 0.0 0.0 0.0 33.40225728" Properties=species:S:1:pos:R:3 dft_energy_ryd=-267.26251706 molecule_idx=612 crystal_idx=531 pbc="F F F" H 14.10940885 15.22316565 -19.91616677 H 14.38663268 14.50988750 -17.54007896 C 14.90776901 15.64967869 -19.30881772 C 15.04963038 15.24613162 -17.99311916 H 15.61225319 16.89250887 -20.94385547 C 15.77284762 16.61866854 -19.90112920 C 16.09011957 15.84839971 -17.25058609 O 16.39432703 18.38367426 -14.03772137 N 16.46375588 15.67185769 -15.95170513 C 16.79885831 17.21712568 -19.19157697 C 16.95221033 16.82802848 -17.84226178 C 17.42551203 17.81186419 -13.73982316 H 17.45573154 17.96040876 -19.64049114 N 17.49203514 16.51812607 -15.83572329 H 17.63037099 18.72942837 -12.09195684 N 17.84416318 17.24599032 -16.90083803 H 18.12028941 15.79012328 -13.99086499 O 18.13153564 18.04475696 -12.58674767 C 18.13643135 16.73095431 -14.55636006 H 19.17731572 17.03041886 -14.73137401 27 Lattice="28.76344884 0.0 0.0 0.0 28.76344884 0.0 0.0 0.0 28.76344884" Properties=species:S:1:pos:R:3 dft_energy_ryd=-201.53093282 molecule_idx=613 crystal_idx=532 pbc="F F F" H 11.23395078 15.46138864 -15.91487437 H 11.80738077 17.01892408 -14.15266236 C 12.17540222 15.34536590 -15.37267951 C 12.49255217 16.20238605 -14.39256142 H 12.54107683 13.23854415 -15.50220978 H 12.64480370 13.74607284 -13.16170237 C 13.04840625 14.18437363 -15.76594356 H 13.17016386 14.14896991 -16.86340602 N 13.60119647 13.80841554 -12.80254948 H 13.59682986 16.36606403 -12.55048802 C 13.77183076 16.10920104 -13.60646625 H 14.00750831 12.86895839 -12.80429896 H 14.34389415 12.03947205 -14.97742176 C 14.40662670 14.70668210 -13.65633745 C 14.45776586 14.20888316 -15.13550346 H 14.49287686 16.84131908 -14.00544891 C 15.10058818 12.80788759 -15.22026095 H 15.39536587 14.87782992 -16.74560533 H 15.37191154 12.61859271 -16.27431802 O 15.29328340 15.18222688 -15.82531510 H 15.76127038 14.93658103 -12.00086319 C 15.83558305 14.75205940 -13.08417270 C 16.30305437 12.63275452 -14.33093248 H 16.36825491 15.60952387 -13.52759833 C 16.62203044 13.49901144 -13.35959347 H 16.92021074 11.74466798 -14.49130972 H 17.50947234 13.31713471 -12.74876782 19 Lattice="29.5976268 0.0 0.0 0.0 29.5976268 0.0 0.0 0.0 29.5976268" Properties=species:S:1:pos:R:3 dft_energy_ryd=-218.93365448 molecule_idx=614 crystal_idx=533 pbc="F F F" H 12.30891576 13.30907178 -15.13910330 H 12.78821124 14.77007594 -17.02685651 H 12.87565103 12.35294964 -12.92952452 C 13.22699429 13.61271077 -14.63042709 C 13.52775547 13.07848322 -13.41503698 C 13.70745352 15.11955018 -16.55414941 C 14.06128155 14.58389534 -15.29810497 H 14.21699473 16.48441628 -18.14563498 C 14.50502886 16.07356158 -17.17768685 C 14.73928470 13.42964434 -12.67372854 O 15.04483469 12.94515031 -11.56795661 C 15.26021768 15.02638904 -14.66937492 C 15.57935654 14.44296896 -13.38131216 C 15.68352335 16.51070710 -16.54655498 C 16.06070882 15.99420030 -15.30908914 H 16.30953953 17.26261628 -17.02716188 N 16.68035585 14.79456652 -12.73995137 H 16.97589678 16.34538901 -14.82842998 N 17.58916377 15.00482170 -12.08108414 11 Lattice="19.01352096 0.0 0.0 0.0 19.01352096 0.0 0.0 0.0 19.01352096" Properties=species:S:1:pos:R:3 dft_energy_ryd=-265.96716812 molecule_idx=615 crystal_idx=534 pbc="F F F" H 7.77085119 9.11768987 -9.72455442 N 7.98542029 10.87483035 -8.54178949 N 8.39095695 9.78939822 -9.26985011 O 8.81846540 7.72423367 -10.72751366 N 9.03356874 11.50513891 -8.15548374 C 9.75789776 9.72218220 -9.35373749 N 10.07450302 7.84137729 -10.62707823 N 10.12323449 10.83078115 -8.63138023 N 10.63794990 8.90380898 -9.91095243 O 10.88028436 7.06247327 -11.13614472 H 11.06628037 11.16749851 -8.46092795 23 Lattice="40.8632364 0.0 0.0 0.0 40.8632364 0.0 0.0 0.0 40.8632364" Properties=species:S:1:pos:R:3 dft_energy_ryd=-335.77223477 molecule_idx=616 crystal_idx=535 pbc="F F F" H 18.44504966 16.17810732 -18.23165686 H 19.29734121 14.58874263 -18.38441665 H 19.29617990 25.32271726 -19.56948633 C 19.40921943 15.67746239 -18.39138686 O 19.87054501 18.20985247 -19.07092401 O 19.92887927 16.00278923 -19.70970190 H 20.11332464 16.00711863 -17.61521655 C 20.12466052 17.34788572 -19.91683290 H 20.25836782 26.70438300 -20.23470170 C 20.29103637 25.66951985 -19.87860661 O 20.37716646 23.00698095 -19.74798206 C 20.66624185 17.61083186 -21.25103021 S 20.69198175 20.34713126 -20.81791749 O 20.76581248 24.88927141 -21.00961566 C 20.74817069 23.53017441 -20.80208740 H 20.85449270 16.75959800 -21.90339065 C 20.93265064 18.85902287 -21.70278407 H 20.98350129 25.56275899 -19.03260856 C 21.20659349 21.45413740 -22.07018940 C 21.20535498 22.80546253 -21.98894109 H 21.34160868 18.97387358 -22.70913764 H 21.54386875 20.99083500 -23.00000661 H 21.53486967 23.38826061 -22.84829614 49 Lattice="42.28424424 0.0 0.0 0.0 42.28424424 0.0 0.0 0.0 42.28424424" Properties=species:S:1:pos:R:3 dft_energy_ryd=-313.19958048 molecule_idx=617 crystal_idx=536 pbc="F F F" H 18.00944268 19.26708609 -22.65430381 H 18.10963705 18.37328194 -19.90408320 C 19.10400246 19.22146494 -22.59093244 H 19.04186813 21.74850376 -20.90378117 H 19.32275296 21.14847785 -23.53655566 C 19.13344328 18.10953705 -20.17490341 H 19.56365983 17.44913616 -23.86516469 H 19.75063616 19.02713370 -24.72107423 C 19.85253254 18.50411687 -23.75805010 H 19.57016077 17.16488990 -18.27513185 C 19.65666057 18.43422125 -21.42126050 H 19.83250960 24.26957697 -18.48728743 C 19.80554871 20.62674992 -22.69615970 H 19.78558947 24.83591384 -21.30758399 C 19.95828361 21.59498402 -21.48972693 C 19.96184721 17.43991329 -19.25512896 H 20.00735184 23.12824766 -23.05300709 C 20.54990961 22.88686165 -22.12632563 C 20.70263553 24.23527557 -21.33581236 C 20.87392089 24.01663495 -18.69508160 C 20.99155977 18.10445612 -21.74828259 H 20.98291999 20.00994755 -20.31883341 C 21.26271963 18.67994749 -23.11661479 H 21.39666533 23.71615374 -16.61355064 C 21.16854042 21.00263276 -20.72996041 C 21.30287467 20.24589381 -23.03802221 C 21.36337886 23.99829319 -19.99568603 C 21.28616138 17.12093663 -19.57960510 H 21.58576092 20.60312789 -24.03956745 C 21.75399474 23.69755847 -17.64385715 H 21.51625373 21.63413567 -19.91205971 C 21.81711659 17.45863593 -20.83741642 H 21.72879251 24.92432851 -23.19829652 H 22.11517384 18.24268160 -23.65084977 H 21.90999030 16.60400766 -18.84976776 C 21.91604132 24.83025004 -22.11780390 C 22.05098723 22.48487798 -22.42880682 C 22.11823813 21.00789285 -21.95259007 H 22.26822827 22.54103090 -23.50577028 H 22.25618499 25.79007760 -21.70565245 C 22.70521995 23.64223444 -20.26022451 H 22.85456898 17.22744430 -21.08620991 C 23.08643679 23.35830623 -17.90546787 C 22.87088572 23.64825419 -21.76348939 H 23.13075560 20.61819809 -21.78039268 C 23.57312450 23.31740777 -19.22499877 H 23.75607487 23.12796171 -17.07592561 H 23.90524471 23.71824445 -22.12139469 H 24.60935746 23.03871926 -19.42319291 20 Lattice="34.033169519999994 0.0 0.0 0.0 34.033169519999994 0.0 0.0 0.0 34.033169519999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-381.70272905 molecule_idx=618 crystal_idx=537 pbc="F F F" H 14.29265748 15.11114661 -13.26990631 N 14.83174988 15.97176569 -13.14291782 N 15.07568980 15.78761670 -15.48511174 O 15.12962826 15.53279648 -18.46815380 H 15.50309978 15.88512693 -12.37523108 N 15.55099359 16.19344210 -14.31084463 C 15.95119114 16.19338440 -17.82894246 C 15.97562877 16.32026104 -16.34985260 N 16.65730709 16.93144248 -14.29103830 C 16.95356375 17.02611846 -15.61212666 C 17.05695875 16.98464387 -18.42541251 N 17.28898198 17.16936393 -19.74919466 C 18.03069779 17.69594351 -17.68689908 C 18.10310493 17.75459335 -16.20560473 N 18.36619062 17.94865898 -19.73219976 N 18.86996323 18.48372129 -20.91214729 N 18.87410188 18.30797993 -18.55460509 O 18.98642334 18.32813549 -15.56485447 H 18.96443641 17.72507597 -21.59351500 H 19.78071210 18.89186341 -20.68452265 16 Lattice="22.08388644 0.0 0.0 0.0 22.08388644 0.0 0.0 0.0 22.08388644" Properties=species:S:1:pos:R:3 dft_energy_ryd=-80.2064548 molecule_idx=619 crystal_idx=538 pbc="F F F" H 8.63263849 10.02423142 -11.50956244 H 9.51004760 12.54840858 -11.42910405 C 9.63194383 10.40886839 -11.28899694 H 9.67650542 11.73428576 -12.97853456 C 10.03058982 11.71385741 -11.93455178 H 10.09542984 8.76032305 -10.06379931 C 10.44114109 9.71114858 -10.47729339 C 11.55094179 11.94049816 -11.87816081 H 11.58185994 12.29780527 -9.74815329 H 11.79135403 12.97407899 -12.16901197 C 11.82382054 10.16920091 -10.08331535 H 11.95710675 10.03551090 -8.99666769 H 12.04260670 11.27416613 -12.60570105 C 12.08831484 11.63626527 -10.47052428 H 12.57580054 9.50888616 -10.55308194 H 13.16471085 11.85727699 -10.40835303 29 Lattice="37.21249728 0.0 0.0 0.0 37.21249728 0.0 0.0 0.0 37.21249728" Properties=species:S:1:pos:R:3 dft_energy_ryd=-365.57996263 molecule_idx=620 crystal_idx=539 pbc="F F F" O 14.42744044 18.58872254 -19.48643465 N 14.49017154 19.86480442 -18.93798486 O 14.66262633 22.44387614 -17.77579257 N 15.66585170 18.04666431 -19.73508521 C 15.79819549 20.12236445 -18.84189422 N 15.90690399 22.43136045 -17.81326818 C 16.52114964 18.98125881 -19.34239732 C 16.54393875 21.24691273 -18.36741700 O 16.64006831 23.35845950 -17.40592650 C 17.92663815 21.17931137 -18.44081384 C 17.96118512 18.92408234 -19.40127296 H 17.94994670 17.05714527 -20.19776915 H 18.48073314 22.04400260 -18.07742095 N 18.55920579 17.81142258 -19.89534909 C 18.63125410 20.06584378 -18.94344403 H 19.31363650 16.23289389 -17.70363359 H 19.71770742 20.10004351 -18.95810419 C 20.00435017 17.66824006 -20.06664080 H 20.15786667 16.81876488 -20.74643780 C 20.36682916 16.15232947 -18.01725804 H 20.38635964 18.57126449 -20.57180069 H 20.42746870 15.29541711 -18.70995309 H 20.63939066 18.29435220 -18.08575837 C 20.77334509 17.43146309 -18.75665824 H 20.94400531 15.00217334 -16.24457806 H 21.22698088 16.75401429 -16.10351914 C 21.25930941 15.89866883 -16.79584174 H 21.84577988 17.39184980 -19.00894319 H 22.30660505 15.75723752 -17.10354603 20 Lattice="25.49489796 0.0 0.0 0.0 25.49489796 0.0 0.0 0.0 25.49489796" Properties=species:S:1:pos:R:3 dft_energy_ryd=-241.19191082 molecule_idx=621 crystal_idx=540 pbc="F F F" H 10.33352685 12.68198506 -13.01454701 H 10.81509508 13.93179977 -11.84733316 C 11.19442170 13.20961955 -12.58479005 H 11.56662105 13.78412076 -14.69204592 H 11.59976310 11.62476454 -11.09354650 C 12.01305407 13.93955556 -13.70225714 H 12.06255520 15.02214018 -13.51806072 C 12.13218066 12.19892455 -11.86124100 C 12.73260786 11.32284847 -12.92078117 N 12.76030268 9.96883329 -13.07955185 H 12.88171982 13.77509452 -10.56246178 C 13.30021931 13.03447174 -11.25910482 C 13.39799134 12.03756410 -13.90134651 N 13.40944179 9.57998342 -14.13388655 N 13.43607906 13.45816857 -13.76901358 H 13.97666232 12.38104493 -10.69358502 H 14.05124706 14.83672822 -12.31043042 S 14.05337877 10.93519896 -15.02445588 C 14.06032013 13.74423182 -12.43001047 H 15.10505251 13.41516236 -12.48379085 27 Lattice="33.03060012 0.0 0.0 0.0 33.03060012 0.0 0.0 0.0 33.03060012" Properties=species:S:1:pos:R:3 dft_energy_ryd=-389.8538835 molecule_idx=622 crystal_idx=541 pbc="F F F" H 13.88135305 16.51282118 -18.17197008 S 13.92419630 19.19007109 -17.83759997 H 14.47299171 15.96813737 -20.56531302 H 14.75714942 14.19357754 -18.68365434 H 14.77815220 17.67963615 -20.18068087 C 14.91685275 16.32438036 -18.49146505 C 15.09248403 16.65129302 -19.96701288 H 15.26973526 14.72985735 -17.05686936 C 15.33441903 18.46175402 -17.39510732 C 15.37117557 14.91958683 -18.13272741 O 15.78094442 17.23295421 -17.68833573 H 16.14304648 16.51837881 -20.26091125 H 16.42121236 14.77250291 -18.42304078 S 16.51031348 19.46847390 -16.51029387 H 16.59940035 14.77250014 -14.59757229 H 16.87756560 16.51835622 -12.75973963 O 17.23966330 17.23298010 -15.33224489 C 17.64943348 14.91958857 -14.88790638 C 17.68622515 18.46176504 -15.62548191 H 17.75088121 14.72984309 -15.96376808 C 17.92813670 16.65129008 -13.05361143 C 18.10375717 16.32438336 -14.52916470 H 18.24246102 17.67964343 -12.83995183 H 18.26348695 14.19361720 -14.33695360 H 18.54763606 15.96812545 -12.45532740 S 19.09647316 19.19003058 -15.18298507 H 19.13924244 16.51284059 -14.84869951 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=623 crystal_idx=542 pbc="F F F" H 4.21474807 4.98878721 -4.87657853 O 5.08351162 5.38144548 -5.07306964 H 5.70174031 4.62976731 -5.05035184 31 Lattice="33.80624856 0.0 0.0 0.0 33.80624856 0.0 0.0 0.0 33.80624856" Properties=species:S:1:pos:R:3 dft_energy_ryd=-432.02240208 molecule_idx=624 crystal_idx=542 pbc="F F F" H 13.46418669 15.46965901 -15.19419394 O 13.70702832 16.39546230 -15.39292073 H 14.08647423 18.93785834 -15.23338759 H 15.04071422 17.78416317 -17.24278463 H 14.99727179 15.26760355 -17.38875679 C 15.13099331 16.40305698 -15.57227982 C 15.16655975 18.94351367 -15.42567075 O 15.21991849 13.97107954 -15.83280968 O 15.46380960 20.16823281 -16.11281119 C 15.52925217 17.71775064 -16.25132995 H 15.87747289 13.83773195 -15.11911004 C 15.57027022 15.22312934 -16.44893415 H 15.65233096 16.34060599 -14.59780971 H 15.69942059 18.88685428 -14.45838946 H 16.40910313 20.13464957 -16.35087046 H 16.96149630 16.83836630 -18.30704930 O 16.97046541 17.73265938 -16.41882509 C 17.06740215 15.29329915 -16.78087906 H 17.30285991 14.54853021 -17.55734174 C 17.43068168 16.69257491 -17.31505846 O 17.80396861 14.99344190 -15.56513153 H 18.54351980 14.40885390 -15.80379906 N 18.86491330 16.80103086 -17.46935516 H 18.86380648 18.87864922 -17.60783027 N 19.28540023 18.03909929 -18.00983644 H 19.31233009 16.67423013 -16.55616120 H 19.70766878 16.10819731 -19.54386725 C 19.51987654 18.16067530 -19.38822527 N 19.62155489 16.96994781 -20.07374860 O 19.62508417 19.27766075 -19.91123172 H 20.03282099 17.03008826 -20.99825690 17 Lattice="24.762114720000003 0.0 0.0 0.0 24.762114720000003 0.0 0.0 0.0 24.762114720000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-233.07478735 molecule_idx=625 crystal_idx=543 pbc="F F F" H 9.09995380 13.41753940 -11.07498002 O 9.03076839 12.49216149 -10.76520962 C 10.18121703 11.80245535 -11.10514748 O 10.29295942 10.63056661 -10.80243994 H 10.73341082 13.07501391 -12.73564701 C 11.22287500 12.62466347 -11.85385335 H 11.51750461 13.46702962 -11.20239388 H 12.16220184 10.99432376 -12.93768262 C 12.45438987 11.81887721 -12.27409157 H 12.91489682 11.34959566 -11.39578174 H 12.99663709 13.21978830 -13.84800658 C 13.46481291 12.72250798 -12.98086584 H 13.79508693 13.53116707 -12.30555346 O 14.93191915 10.80335243 -13.31218644 C 14.70392796 11.98621677 -13.47205087 O 15.61751487 12.77577351 -14.14659979 H 15.28597794 13.69502181 -14.19356416 48 Lattice="48.974443560000005 0.0 0.0 0.0 48.974443560000005 0.0 0.0 0.0 48.974443560000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-642.37406023 molecule_idx=626 crystal_idx=544 pbc="F F F" H 21.49873296 26.59016898 23.42777936 S 21.65657534 24.42849521 24.34928290 H 21.65581223 26.69861454 25.20739288 H 21.93123634 22.04433124 26.15636311 C 22.06356425 26.22772219 24.30414612 H 22.54627134 21.78843911 24.51365183 C 22.78701135 22.23150386 25.49171927 H 23.00815183 21.07732740 28.16179580 H 23.08443744 24.25070517 26.29782099 C 23.04262291 23.73565752 25.32938189 H 23.03959772 24.75275896 22.54614254 H 23.32340651 23.31666735 20.71858385 C 23.51452920 26.61897260 24.15351639 H 23.43504981 28.63846469 24.87622790 H 23.66701688 23.49222932 28.21937236 N 23.92039582 25.26165709 22.36064641 S 23.84144861 27.42791442 26.84249793 C 24.03353626 21.38015829 27.90099067 H 23.98463516 23.90827741 24.78974836 H 24.12987997 25.51756000 28.93270770 C 24.02485297 27.72158262 25.04514865 S 24.21797081 21.27087866 26.08636399 C 24.25434555 23.82695517 20.46614827 N 24.34539404 26.19298497 23.24624230 C 24.38548715 22.72694104 28.54995384 H 24.26458193 22.62957682 29.64145616 H 24.71238539 20.59848198 28.27608803 C 24.71199996 24.88147087 21.28853041 H 24.65191240 22.63189618 18.70636210 C 24.98320782 23.44359561 19.35002778 C 25.13088741 25.86604649 28.63822867 H 25.07363816 27.94033892 24.80225658 H 25.35339492 26.76175137 29.23542379 C 25.16562777 26.20108944 27.14614853 H 24.98901464 25.30574005 26.53377004 H 25.93627386 23.32850143 27.15156056 C 25.81500361 23.17222254 28.23262648 C 25.92283572 25.53972287 20.97979045 H 26.26583811 26.34796481 21.62122246 C 26.17542434 24.11560288 19.04720868 H 26.13786534 26.63085767 26.86825135 S 26.37918991 24.64480885 29.14984892 H 26.53017168 22.38756438 28.52444250 C 26.64806196 25.15446542 19.85991369 O 26.48309650 22.80735050 17.14575409 N 26.93795659 23.72655714 17.85595236 H 27.57568861 25.65510005 19.59041170 O 27.99853869 24.33688390 17.61565733 22 Lattice="32.7267864 0.0 0.0 0.0 32.7267864 0.0 0.0 0.0 32.7267864" Properties=species:S:1:pos:R:3 dft_energy_ryd=-236.04399201 molecule_idx=627 crystal_idx=545 pbc="F F F" O 15.07033263 13.57178316 -12.24929293 O 15.16390530 14.25520857 -14.45578729 H 15.14933387 14.51563911 -16.96120965 C 15.42280240 14.39328204 -13.07336964 H 15.59174173 15.18313461 -19.12285227 C 15.67456942 15.35317798 -16.49656800 C 15.73970344 15.31981688 -15.15288469 H 15.92131762 17.26480147 -14.19037020 N 16.09952333 15.57322056 -12.90801136 C 16.10824172 16.08893525 -18.80025372 C 16.23613211 16.33924733 -17.41354362 C 16.38041832 16.26104002 -14.15555811 H 16.46436117 15.83690224 -12.00123991 H 16.51359209 16.74091411 -20.81272523 C 16.63005078 16.96459301 -19.75170316 C 16.90916316 17.52202540 -17.02564486 H 17.02712769 17.77827632 -15.97572390 C 17.30131126 18.12507201 -19.34767964 C 17.43309467 18.39599507 -17.98092257 H 17.46185020 16.37133880 -14.34799140 H 17.71596390 18.80974091 -20.08731336 H 17.94880274 19.29919479 -17.65269418 14 Lattice="23.90983812 0.0 0.0 0.0 23.90983812 0.0 0.0 0.0 23.90983812" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.41755159 molecule_idx=628 crystal_idx=546 pbc="F F F" H 9.55205953 14.19250421 -12.92348624 N 10.29929841 13.72982413 -12.41409537 H 10.73836292 15.04269882 -10.76079326 N 10.78026908 12.53743594 -12.86566614 C 10.95571458 14.12329926 -11.29459572 H 11.52414832 9.90802494 -13.50729435 C 11.72149232 12.28195273 -11.95016649 N 11.87572850 13.21700396 -10.96508308 C 12.33794661 10.00572300 -12.79727878 N 12.50114534 11.12197449 -11.99480260 N 13.28572676 9.12442189 -12.55016390 C 13.62697099 10.84296441 -11.23892681 N 14.10957687 9.65946565 -11.55892965 H 14.01800848 11.53915522 -10.50516618 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=629 crystal_idx=546 pbc="F F F" H 4.64196069 4.58289659 -4.42564854 H 4.99634239 5.33917383 -5.71897630 O 5.36169692 5.07792960 -4.85537517 22 Lattice="28.33950672 0.0 0.0 0.0 28.33950672 0.0 0.0 0.0 28.33950672" Properties=species:S:1:pos:R:3 dft_energy_ryd=-277.20352996 molecule_idx=630 crystal_idx=547 pbc="F F F" S 11.65024659 14.18085375 -14.77535815 C 12.28919860 13.07180959 -13.60915753 N 12.05939686 11.75522308 -13.43950705 H 13.07103151 15.46865050 -12.61361237 N 13.26264564 13.41969966 -12.69646890 H 14.51027212 13.05199242 -16.25509552 N 12.89983902 11.33665776 -12.44828283 C 13.87055442 14.72243045 -12.49717627 H 14.27087855 14.75884755 -11.47614166 H 13.34198242 14.62226509 -14.92651069 N 13.64294536 12.31076226 -11.99317000 C 15.01074252 13.30792060 -15.31481853 H 16.10234835 13.30557859 -15.44470845 N 14.55982208 14.66926825 -14.90553766 C 14.99587113 15.00779701 -13.50376355 H 15.25193343 16.07485180 -13.46309871 H 14.72319111 12.58257292 -14.54781780 H 15.89792292 14.42344764 -13.27098172 H 14.59124297 15.36948018 -16.88669086 C 14.96631506 15.68565959 -15.90543650 H 14.51701354 16.64946829 -15.63759014 H 16.06193691 15.77209392 -15.93640610 33 Lattice="43.25802516 0.0 0.0 0.0 43.25802516 0.0 0.0 0.0 43.25802516" Properties=species:S:1:pos:R:3 dft_energy_ryd=-522.82892864 molecule_idx=631 crystal_idx=548 pbc="F F F" H 17.29959887 19.22616090 -20.31519512 H 17.86595920 20.53179168 -21.41022591 C 18.17829288 19.77328063 -20.68116738 H 18.69713322 20.24432521 -19.83689024 S 19.21157396 18.50956522 -21.46693133 H 19.74729950 25.11470375 -21.03551085 H 20.05252481 21.31160365 -21.19260842 H 20.19264756 16.77323982 -23.43238607 C 20.63624962 19.39472946 -21.97371838 C 20.77501995 24.89986493 -21.34958481 O 20.81765978 23.47719125 -21.60426778 C 20.80951204 20.74299278 -21.72204184 H 21.01943199 25.46431091 -22.26249819 H 21.01812149 16.36690233 -21.88266019 C 21.14379264 16.79709601 -22.88475109 H 21.22869659 23.99049585 -24.13949886 H 21.47339016 25.17929254 -20.54624429 S 21.86458479 18.47547080 -22.82575539 H 21.88921245 16.20914124 -23.43602414 C 21.99553684 21.43399231 -22.13950775 C 22.12820864 22.97175365 -21.79695670 H 22.22613818 22.52419708 -24.47088376 C 22.24667359 23.56972316 -24.13144847 S 22.39026430 22.82638753 -19.01855061 O 22.82913765 23.67338131 -22.81354826 O 22.94338182 20.89098811 -22.74404624 C 23.01288145 23.05448128 -20.52644952 H 22.89988199 24.15898646 -24.78478242 S 24.68116585 23.29707308 -20.93219477 H 25.15290034 24.04606650 -18.67916675 H 25.21142441 22.26645009 -18.81122262 C 25.47425991 23.20802814 -19.31130383 H 26.55305656 23.26194555 -19.50759117 16 Lattice="26.774821080000002 0.0 0.0 0.0 26.774821080000002 0.0 0.0 0.0 26.774821080000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-194.99178473 molecule_idx=632 crystal_idx=549 pbc="F F F" H 11.51205131 11.16976858 -14.63475523 H 12.45197676 10.35861219 -13.32473015 C 12.49680553 11.06636463 -14.15962841 H 12.89820634 15.54444748 -15.87449796 N 12.88452049 13.42754611 -14.57137412 C 12.99703586 12.40713788 -13.69787573 H 13.18121819 10.67077438 -14.92517825 N 13.29039134 15.67439425 -14.95062601 C 13.37757654 14.60629236 -14.11170085 N 13.53056910 12.47858781 -12.46395484 H 13.67099779 16.56659107 -14.66233562 N 13.94195598 14.82041405 -12.90276380 C 13.98562364 13.71648831 -12.12881985 N 14.54703197 13.84274071 -10.89521659 H 14.53806647 13.04615689 -10.27051744 H 14.84788886 14.75559947 -10.57794120 18 Lattice="23.644656 0.0 0.0 0.0 23.644656 0.0 0.0 0.0 23.644656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-208.38556193 molecule_idx=633 crystal_idx=550 pbc="F F F" S 9.20077565 10.09273943 -12.28936886 H 9.85606473 13.10185572 -11.86423873 C 10.53722415 10.97207201 -12.04141399 H 10.65978045 11.64016097 -9.68568712 C 10.72763745 12.45282119 -11.75743139 C 11.32295992 12.24314378 -10.32206970 H 11.57758347 13.17875844 -9.79994897 H 11.72639017 11.17168506 -14.16639969 H 11.98861869 13.69634305 -13.26554116 C 12.00775680 10.58836009 -12.03573740 C 12.02178811 12.80038963 -12.64138422 H 12.25359239 9.52459502 -12.03493219 C 12.36675455 11.42925990 -13.31072946 C 12.58804100 11.48033342 -10.83639557 C 13.14163829 12.69526533 -11.59541835 H 13.23904271 10.99338327 -10.10705600 H 13.42390250 11.35875431 -13.61096185 O 14.14427108 13.36390149 -11.41910741 12 Lattice="23.73604884 0.0 0.0 0.0 23.73604884 0.0 0.0 0.0 23.73604884" Properties=species:S:1:pos:R:3 dft_energy_ryd=-196.43572195 molecule_idx=634 crystal_idx=551 pbc="F F F" H 9.34179640 12.18965541 -9.16104275 O 9.85752418 11.45883832 -9.55021187 N 10.63255488 12.12261367 -10.52101579 H 11.41102466 10.21947604 -10.93287290 C 11.39613567 11.29200541 -11.14919881 H 11.64584713 13.72226481 -12.01356781 C 12.26419801 11.78947812 -12.21168507 N 12.35847589 13.13809788 -12.43788487 H 12.77126892 13.43500894 -13.31523148 N 12.91905482 10.85630555 -12.86297591 O 13.69126351 11.46558956 -13.89477186 H 14.09088335 10.69069365 -14.32956818 16 Lattice="26.89389108 0.0 0.0 0.0 26.89389108 0.0 0.0 0.0 26.89389108" Properties=species:S:1:pos:R:3 dft_energy_ryd=-194.5784099 molecule_idx=635 crystal_idx=552 pbc="F F F" H 11.13431969 13.30038873 -11.85477238 H 11.57784646 14.76345776 -12.80333310 O 11.86336304 11.20198375 -12.44611160 C 11.96070092 13.91749403 -12.21874692 H 11.99675140 10.26016879 -12.66190301 H 12.49805161 14.34831622 -11.36123661 N 12.89248836 11.81306538 -13.19568626 C 12.90860949 13.10774411 -13.06043445 C 13.97830350 13.77926091 -13.82647401 N 13.99443263 15.07378214 -13.69124042 H 14.38887601 12.53860719 -15.52568568 H 14.89017433 16.62672710 -14.22502554 C 14.92622358 12.96942568 -14.66817755 O 15.02356724 15.68496879 -14.44081034 H 15.30907700 12.12346634 -14.08359728 H 15.75260163 13.58652994 -15.03215173 10 Lattice="18.34032564 0.0 0.0 0.0 18.34032564 0.0 0.0 0.0 18.34032564" Properties=species:S:1:pos:R:3 dft_energy_ryd=-215.5363328 molecule_idx=636 crystal_idx=553 pbc="F F F" O 7.99012492 8.55108840 -11.57173383 S 8.14739372 10.53726797 -9.75993755 C 8.45551535 8.94121914 -10.51284899 H 8.60783456 10.16407614 -7.38941678 C 9.19778118 10.15805073 -8.31588288 N 9.32204670 8.20273480 -9.69386324 H 9.60039318 7.26399866 -9.97643641 C 9.78674801 8.76162494 -8.51150742 H 10.01462957 10.88486721 -8.21623248 O 10.55533781 8.21287700 -7.72994542 17 Lattice="26.13390696 0.0 0.0 0.0 26.13390696 0.0 0.0 0.0 26.13390696" Properties=species:S:1:pos:R:3 dft_energy_ryd=-199.55290113 molecule_idx=637 crystal_idx=554 pbc="F F F" H 10.46384099 15.39963695 -13.45670328 O 10.41384598 14.66675459 -14.09798165 H 10.85687277 12.55170208 -15.51338493 C 11.48181824 13.81888828 -13.88266624 C 11.59839526 12.70704840 -14.73018552 H 12.35456037 14.90114204 -12.20440784 C 12.42028952 14.03726340 -12.87026736 C 12.66680070 11.82636917 -14.55608049 H 12.77078841 10.96955394 -15.22171881 C 13.48352733 13.14139107 -12.68770540 C 13.60798693 12.03263658 -13.54150214 O 14.39495754 14.52505652 -10.94208991 H 14.44005773 11.33539788 -13.44851733 C 14.43817330 13.45081022 -11.56402224 H 15.34758087 11.55849013 -11.64920625 N 15.37335667 12.49213893 -11.25883976 H 15.97820601 12.67677847 -10.46577953 10 Lattice="18.549571320000002 0.0 0.0 0.0 18.549571320000002 0.0 0.0 0.0 18.549571320000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-213.12193667 molecule_idx=638 crystal_idx=555 pbc="F F F" H 7.82492887 9.25462004 -10.29867648 H 8.26305393 10.95096660 -9.90533820 S 8.23923577 9.56997699 -7.94326747 C 8.50103191 9.89524957 -9.71612453 C 9.37291368 8.17435730 -7.83811116 O 9.43921146 7.43396408 -6.87439853 C 9.96243084 9.59160849 -10.05426206 H 10.10219497 9.51204485 -11.14105860 S 10.39815184 7.98731416 -9.30865877 H 10.63266573 10.36571690 -9.65592320 36 Lattice="42.79232916 0.0 0.0 0.0 42.79232916 0.0 0.0 0.0 42.79232916" Properties=species:S:1:pos:R:3 dft_energy_ryd=-279.77582208 molecule_idx=639 crystal_idx=556 pbc="F F F" H 17.62879425 19.29997027 -25.31440264 O 18.06009978 17.62250240 -24.24792679 C 18.42830114 18.54675848 -25.30104827 H 18.45694157 18.03308034 -26.27790534 H 18.68152328 16.87241718 -24.29231667 H 19.32790944 19.39844555 -23.05074413 N 19.69561249 20.00509003 -23.79072576 C 19.76623104 19.22187214 -25.02148560 H 20.01861686 19.89479149 -25.85916729 H 20.13466107 21.99940508 -22.04368146 H 20.54438983 20.44249293 -21.28975785 H 20.56690080 18.44424734 -24.98571776 C 20.90088298 21.19505347 -22.01255006 H 21.02893403 22.98018552 -17.80417917 C 20.99748101 20.54045659 -23.38676941 H 21.02242874 20.94641331 -19.23047488 H 21.30868657 23.17314303 -20.33828042 H 21.30655924 21.29192192 -24.13495902 H 21.79306762 19.76563202 -23.36057857 H 21.79597749 21.63713488 -16.94344160 C 21.91260680 22.31933461 -17.79861419 C 21.95298581 21.51975331 -19.10865600 C 22.15434348 22.44117719 -20.32471864 N 22.21211816 21.68083871 -21.57513362 H 22.56416513 24.79253924 -18.93999652 H 22.59556528 22.30396754 -22.29364832 H 22.78075531 20.79131215 -19.09155975 H 23.10092054 23.79944257 -16.72580490 C 23.17598545 23.17737518 -17.63028620 H 23.04548965 24.84680389 -21.25060859 C 23.40030989 24.07300100 -18.86008992 C 23.44367967 23.25902258 -20.15558926 O 23.68280880 24.10901591 -21.30726015 H 24.05083158 22.51911580 -17.49733791 H 24.32811420 24.65614102 -18.76827903 H 24.29757726 22.56240159 -20.14856075 48 Lattice="45.4850046 0.0 0.0 0.0 45.4850046 0.0 0.0 0.0 45.4850046" Properties=species:S:1:pos:R:3 dft_energy_ryd=-781.80108272 molecule_idx=640 crystal_idx=557 pbc="T T T" H 17.38773653 23.24687725 22.02600467 H 17.37285653 21.68769350 21.15829714 C 17.97610344 22.34751200 21.79751886 H 18.18067633 21.82137581 22.74089094 S 18.57573333 27.44310545 22.11137242 H 19.06843842 23.27064114 20.16191748 S 18.87736458 25.80932470 20.86880748 C 19.29212374 22.73484966 21.09731783 H 19.84825507 21.82698056 20.82352473 C 19.99624847 24.99295727 22.00443984 C 20.15891980 23.60075425 21.98268646 S 20.56960341 27.58445534 22.67516803 C 20.77497404 25.81386794 22.85255339 C 21.11656638 23.05025071 22.86719005 S 21.28220104 21.28574997 22.99219964 C 21.74857441 25.27280230 23.70783975 H 21.67569218 17.37254324 21.15631691 H 21.81570994 19.84867982 20.82461962 C 21.91242632 23.86638810 23.69128235 H 21.98337597 27.02274884 24.91085911 H 21.81288069 18.17870025 22.73946586 C 22.33708400 17.97476844 21.79487619 C 22.60504322 26.18620897 24.55508934 C 22.72373585 19.29142910 21.09537427 H 22.97552142 25.65586372 25.44188796 S 23.11255057 23.10913338 24.76696833 C 23.04602281 21.11536171 22.86490759 H 23.25697066 19.06844354 20.15828794 H 23.45227335 27.24691560 22.83917397 H 23.23659807 17.38574950 22.02100822 C 23.59308651 20.15637900 21.97935776 C 23.79676779 26.73608755 23.75005632 C 23.86530306 21.90876296 23.68821776 H 24.37722484 27.45096232 24.34933381 H 24.45868392 25.91437485 23.44678676 C 24.98483381 19.99081637 21.99881873 C 25.27123518 21.74212266 23.70236730 H 25.91442207 24.44990305 23.44097546 C 25.80898250 20.76765759 22.84550254 H 25.66018698 22.96650197 25.43683631 S 25.79698908 18.87036185 20.86164889 C 26.18793213 22.59624698 24.54831622 C 26.73671576 23.78799400 23.74274304 H 27.24545479 23.44325850 22.83075429 H 27.02455456 21.97323224 24.90135828 S 27.43196299 18.56475795 22.10163549 H 27.45294491 24.36848231 24.34034359 S 27.57876768 20.55827497 22.66541034 21 Lattice="28.28886228 0.0 0.0 0.0 28.28886228 0.0 0.0 0.0 28.28886228" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.70427995 molecule_idx=641 crystal_idx=558 pbc="F F F" H 10.87591658 13.46835786 -14.05033673 H 11.51888097 12.78287235 -12.53774604 C 11.67784826 12.85576714 -13.62055768 H 11.70365500 11.86401317 -14.07980203 O 12.23981175 15.37503038 -12.77024981 N 12.97410944 13.49999263 -13.88563724 C 13.13086500 14.80248720 -13.40201965 O 13.78566456 11.64616227 -15.01475432 C 13.94933140 12.79815721 -14.60726664 H 14.05888561 17.49501469 -13.88387280 H 14.09716463 16.87513397 -12.20911803 N 14.36211701 15.40845597 -13.67961635 C 14.55100892 16.78817236 -13.20143974 N 15.13688283 13.50105698 -14.84400862 C 15.39581044 14.81125934 -14.41366627 H 15.62516084 16.98961258 -13.17098573 H 15.72247343 12.33959057 -16.49413150 C 16.17794925 12.78986084 -15.60530368 O 16.45484709 15.39369689 -14.65798486 H 16.61123011 11.99150171 -14.98804804 H 16.94528742 13.51870451 -15.87835460 10 Lattice="18.302382 0.0 0.0 0.0 18.302382 0.0 0.0 0.0 18.302382" Properties=species:S:1:pos:R:3 dft_energy_ryd=-194.11519552 molecule_idx=642 crystal_idx=559 pbc="F F F" O 7.49683351 9.72806673 -9.28064771 H 7.72605430 10.39763241 -8.59972797 H 7.83690938 7.29875516 -8.50244153 O 8.63347071 7.84825994 -8.37380075 C 8.60196372 8.86445511 -9.38394976 H 8.56150843 8.41673741 -10.38945604 C 9.91189807 9.65098598 -9.17873304 O 9.96107335 10.73055479 -8.60514923 O 10.98947040 9.00585125 -9.69653562 H 11.77687162 9.55475471 -9.48561186 22 Lattice="32.57628192 0.0 0.0 0.0 32.57628192 0.0 0.0 0.0 32.57628192" Properties=species:S:1:pos:R:3 dft_energy_ryd=-317.88174137 molecule_idx=643 crystal_idx=560 pbc="F F F" O 12.09807177 15.17327040 -16.30623949 O 12.11933743 17.68956416 -16.18929060 S 12.80247569 16.41850654 -16.09114701 N 13.61663369 16.32840993 -14.57396081 N 14.19152592 16.44551563 -17.09949262 C 14.88261329 16.33110718 -14.82450464 C 15.22816535 16.39799609 -16.32038597 H 15.39862342 15.86966345 -12.81026745 C 15.89015851 16.21456757 -13.72643240 H 15.93882315 15.19510896 -18.58101079 H 16.34951632 17.19481940 -13.52636002 C 16.59126238 16.33123619 -16.86882284 H 16.70105939 15.53047630 -14.01022801 C 16.79598627 15.65198514 -18.08722415 H 17.54403343 17.49533136 -15.30391567 C 17.68829631 16.93634817 -16.22601916 C 18.07477092 15.55902172 -18.63298208 H 18.22624650 15.01638417 -19.56561175 C 18.96334668 16.85969003 -16.79077185 C 19.16249756 16.16030220 -17.98617080 H 19.80331380 17.34599066 -16.29548979 H 20.16269529 16.08415780 -18.41312520 29 Lattice="35.9871876 0.0 0.0 0.0 35.9871876 0.0 0.0 0.0 35.9871876" Properties=species:S:1:pos:R:3 dft_energy_ryd=-392.8034707 molecule_idx=644 crystal_idx=561 pbc="F F F" N 14.92117714 17.19375943 -17.24643188 H 15.78653422 19.74998888 -19.77408315 N 15.88373936 17.74695585 -16.94793691 H 15.94673520 20.85298009 -17.64167410 C 16.81075033 19.94935856 -19.43150923 N 16.86996080 18.35585396 -16.51883744 C 16.88029175 20.90054557 -18.21951222 O 17.01112713 17.49090565 -20.82661509 H 17.04475679 21.94222036 -18.51889292 H 17.38926696 20.31438663 -20.29407227 N 17.43141049 18.71014812 -18.92302719 C 17.51009597 17.54977182 -19.69208941 C 17.88119016 18.82861544 -17.55284498 C 18.04306578 20.34494504 -17.37334922 H 18.00706763 20.63595665 -16.31828841 H 18.00190013 14.67656748 -20.31015520 C 18.25933610 16.46154541 -19.05862582 N 18.61052982 16.63420543 -14.29385686 C 18.46526301 15.14350160 -19.44845256 N 19.02877615 17.27125650 -15.14975546 N 19.00335247 16.67758229 -17.89909460 H 19.01278572 20.64808282 -17.79577712 C 19.18956439 18.01684314 -17.33787261 C 19.36047147 14.55886005 -18.51898038 N 19.64877127 17.99973070 -15.94995906 C 19.69230672 15.52827600 -17.58053489 H 19.72033381 13.53559220 -18.51852004 H 19.98826244 18.53865270 -17.88812880 H 20.34875434 15.49048936 -16.71869974 29 Lattice="35.9871876 0.0 0.0 0.0 35.9871876 0.0 0.0 0.0 35.9871876" Properties=species:S:1:pos:R:3 dft_energy_ryd=-392.8034707 molecule_idx=645 crystal_idx=561 pbc="F F F" N 14.92117714 18.78883214 -17.24643188 H 15.78653422 16.23260269 -19.77408315 N 15.88373936 18.23563572 -16.94793691 H 15.94673520 15.12961148 -17.64167410 C 16.81075033 16.03323301 -19.43150923 N 16.86996080 17.62673761 -16.51883744 C 16.88029175 15.08204600 -18.21951222 O 17.01112713 18.49168592 -20.82661509 H 17.04475679 14.04037121 -18.51889292 H 17.38926696 15.66820494 -20.29407227 N 17.43141049 17.27244345 -18.92302719 C 17.51009597 18.43281975 -19.69208941 C 17.88119016 17.15397613 -17.55284498 H 18.00190013 21.30602409 -20.31015520 C 18.04306578 15.63764653 -17.37334922 H 18.00706763 15.34663492 -16.31828841 C 18.25933610 19.52104616 -19.05862582 N 18.61052982 19.34838614 -14.29385686 C 18.46526301 20.83908997 -19.44845256 N 19.02877615 18.71133507 -15.14975546 N 19.00335247 19.30500928 -17.89909460 H 19.01278572 15.33450875 -17.79577712 C 19.18956439 17.96574843 -17.33787261 C 19.36047147 21.42373152 -18.51898038 N 19.64877127 17.98286087 -15.94995906 C 19.69230672 20.45431557 -17.58053489 H 19.72033381 22.44699937 -18.51852004 H 19.98826244 17.44393887 -17.88812880 H 20.34875434 20.49210221 -16.71869974 32 Lattice="32.06015316 0.0 0.0 0.0 32.06015316 0.0 0.0 0.0 32.06015316" Properties=species:S:1:pos:R:3 dft_energy_ryd=-436.44817598 molecule_idx=646 crystal_idx=562 pbc="F F F" H 13.32385682 18.65921407 -15.79745304 H 13.35946345 17.18473653 -14.79654963 O 13.88161361 15.06843994 -15.91947977 C 13.90709769 18.09959711 -15.05245911 H 14.04524360 18.71282611 -14.15269924 O 14.38126834 17.50172218 -17.86126796 O 14.80830721 13.15066506 -15.38934280 N 14.85123767 14.30738140 -15.80031796 O 15.05162786 14.12765854 -18.41920282 C 15.12588191 17.05148424 -17.00491845 C 15.28387621 17.75713012 -15.63341117 H 15.45726302 19.52974071 -16.47837045 N 15.69032278 15.17981421 -18.56034644 O 15.95325806 15.71778513 -19.63650838 O 16.03580658 18.97512841 -15.91704910 C 16.10076859 16.98146842 -14.64222429 C 16.15585264 15.92357725 -17.28000242 C 16.28187657 14.95057246 -16.08222856 H 16.30004701 17.51366287 -13.70863024 C 16.54989197 15.72523824 -14.79070701 H 16.70312666 14.07536769 -13.41757989 H 17.07653867 13.33859933 -17.29687972 H 17.22110675 13.07688663 -15.54831003 C 17.25235063 14.99331940 -13.67959100 C 17.28214124 13.82961145 -16.33953876 H 17.31862232 15.62587269 -12.78621868 H 17.35447657 17.33741350 -18.39541281 C 17.50052578 16.60700492 -17.59435839 H 17.86641834 17.12053112 -16.70005719 H 18.23378639 15.86016184 -17.92265875 H 18.26859424 14.68619357 -13.96729417 H 18.29573901 14.24918300 -16.34691994 22 Lattice="31.478721120000003 0.0 0.0 0.0 31.478721120000003 0.0 0.0 0.0 31.478721120000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-357.08555116 molecule_idx=647 crystal_idx=563 pbc="F F F" O 12.54865877 17.60245316 -16.74864227 C 13.51214462 17.58320853 -15.78900828 H 12.87070652 16.94325975 -17.42818929 H 13.84693809 14.89721595 -16.84795420 O 13.44996948 18.24645190 -14.76688552 N 14.30527472 15.73455959 -17.21669237 H 14.42473145 15.41629733 -14.36408854 C 14.70073293 16.65360463 -16.13269930 H 15.10796637 15.43852523 -17.77326956 C 15.23635453 15.99023310 -14.84017787 H 15.42004416 13.20717405 -15.00722002 H 15.52254375 16.79618241 -14.15283774 H 15.49850891 17.30592447 -16.51916963 N 16.27633703 13.72482261 -15.19015168 C 16.39642220 15.09629971 -15.11006653 C 17.51689944 13.19046854 -15.48599079 H 17.67913917 12.12373972 -15.60508291 O 17.66082122 17.59806201 -15.35254438 C 17.74752933 15.30333425 -15.37952025 N 18.40959288 16.59303704 -15.40883237 N 18.43112911 14.13435614 -15.60484565 O 19.64291036 16.62614503 -15.48148579 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=648 crystal_idx=563 pbc="F F F" H 4.76389891 4.24095915 -5.00961465 H 4.84001743 5.77802915 -4.96648538 O 5.39608365 4.98101171 -5.02389998 12 Lattice="20.4107148 0.0 0.0 0.0 20.4107148 0.0 0.0 0.0 20.4107148" Properties=species:S:1:pos:R:3 dft_energy_ryd=-247.40969394 molecule_idx=649 crystal_idx=564 pbc="F F F" O 8.35723549 8.28402383 -10.40390080 H 8.52595663 10.34764167 -11.86447862 N 9.24830558 10.28345677 -11.15042118 C 9.20517574 9.16554028 -10.31185712 O 10.15591153 12.27959117 -11.88105226 C 10.17833889 11.32639273 -11.10962578 N 10.22707228 9.15502282 -9.35786254 H 10.24901348 8.36222925 -8.71982811 N 11.13567933 11.17271369 -10.10242690 C 11.22629411 10.11794389 -9.18926470 H 11.83943141 11.90425798 -10.02613801 O 12.09444482 10.04404520 -8.32600328 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=650 crystal_idx=564 pbc="F F F" H 4.26245341 4.86052578 -5.26182274 O 5.14996370 5.26035217 -5.25988779 H 5.58758290 4.87912206 -4.47828948 9 Lattice="15.392575800000001 0.0 0.0 0.0 15.392575800000001 0.0 0.0 0.0 15.392575800000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-155.88324712 molecule_idx=651 crystal_idx=564 pbc="F F F" H 5.92496653 6.63431238 -8.09951891 H 6.17929111 7.76253276 -9.34049336 N 6.60729045 7.15411591 -8.64551333 C 7.60817632 7.78481981 -7.93626718 H 8.11686725 6.39504851 -6.35901429 N 8.23835795 7.27788155 -6.84548136 N 8.17733042 8.95184012 -8.24348273 N 9.17063067 9.13471566 -7.31546987 N 9.22827835 8.15592235 -6.46594803 19 Lattice="29.47845096 0.0 0.0 0.0 29.47845096 0.0 0.0 0.0 29.47845096" Properties=species:S:1:pos:R:3 dft_energy_ryd=-319.62546952 molecule_idx=652 crystal_idx=565 pbc="F F F" H 11.06736452 13.10261498 -14.79340988 N 11.30847504 14.40083995 -12.54591672 N 11.74515581 13.85678071 -14.87462328 N 11.91945627 15.27604084 -11.67112379 C 12.00005862 14.48178161 -13.68082189 H 12.56088375 13.62247827 -15.43557323 N 12.94212119 15.87460768 -12.20252625 N 12.99037477 15.39408051 -13.48244365 O 13.94056791 15.81097007 -14.39287695 C 15.07912859 14.95132444 -14.37736512 O 15.16731257 13.93887694 -13.71692905 O 15.93121956 15.49937348 -15.24916169 H 16.97625413 14.51424150 -17.52799526 H 17.08743382 13.74498210 -15.12204094 C 17.22905475 14.79780981 -15.39768656 C 17.68884504 14.97504987 -16.83086582 H 17.80668978 16.03683469 -17.08626087 H 17.91794680 15.26332742 -14.67971076 H 18.66257203 14.47889997 -16.95358321 19 Lattice="29.47845096 0.0 0.0 0.0 29.47845096 0.0 0.0 0.0 29.47845096" Properties=species:S:1:pos:R:3 dft_energy_ryd=-319.62546952 molecule_idx=653 crystal_idx=565 pbc="F F F" N 12.48120973 16.40806243 -11.61437893 N 12.92976387 17.49840488 -12.33165840 N 12.59980342 15.29687501 -12.27597732 H 14.04035620 18.67886256 -14.37319023 C 13.33722575 17.01731959 -13.50442475 N 13.12235595 15.67354367 -13.48282565 O 13.37970199 14.76729270 -14.49180281 N 13.80292608 17.71381277 -14.59014285 H 14.49569587 17.23458818 -15.16057108 C 14.72465832 14.29550865 -14.42805393 O 14.81590010 13.39379453 -15.41041467 H 15.56254277 11.76652106 -17.40432848 O 15.55875858 14.69956065 -13.64701559 H 16.07738956 11.81188345 -14.92742515 C 16.13206166 12.72304289 -15.53862691 C 16.35349101 12.41644492 -17.00620678 H 16.38941685 13.34213565 -17.59605899 H 16.90075962 13.38530104 -15.12029598 H 17.31689762 11.89796022 -17.11751639 18 Lattice="29.44077192 0.0 0.0 0.0 29.44077192 0.0 0.0 0.0 29.44077192" Properties=species:S:1:pos:R:3 dft_energy_ryd=-322.06166164 molecule_idx=654 crystal_idx=566 pbc="F F F" O 13.39953241 12.83307648 -16.97893813 C 13.54128562 14.07983230 -17.25005560 O 13.27597049 14.77412573 -18.25146054 C 14.18067003 14.81480570 -16.03772755 H 14.30783015 16.84927554 -16.70086137 H 14.07597389 12.98345219 -15.44240096 N 14.42307769 13.93312259 -15.04469909 C 14.50035812 16.15421203 -15.88531451 O 14.85212704 12.01612563 -13.21797871 C 14.97858260 14.29035973 -13.86472978 C 15.06752957 16.56505768 -14.66777734 H 15.07058098 11.39371582 -12.49088787 C 15.30570127 15.62136713 -13.64490772 C 15.25251256 13.25622578 -12.81834854 O 15.37446312 17.88215013 -14.52617662 H 15.76967871 18.04452509 -13.64734349 H 15.74321163 15.89890752 -12.68575401 O 15.77942131 13.50817004 -11.74314520 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=655 crystal_idx=566 pbc="F F F" H 4.69702033 4.56255178 -5.59066859 O 4.91400382 5.37477764 -5.09980181 H 5.38897586 5.06267059 -4.30952961 42 Lattice="41.6853486 0.0 0.0 0.0 41.6853486 0.0 0.0 0.0 41.6853486" Properties=species:S:1:pos:R:3 dft_energy_ryd=-926.99256098 molecule_idx=656 crystal_idx=567 pbc="T T T" O 17.96844486 24.43102111 17.31034261 H 17.93386792 24.66385573 19.01689574 H 18.27527936 24.38369433 20.80122784 N 18.35628315 24.15834741 19.80288824 N 18.69008836 23.42984569 17.05521631 O 18.89763331 23.10824416 15.85460605 O 19.15074597 17.45488572 21.33845560 O 18.73089464 19.47375531 20.61109961 O 19.52116090 21.61018823 22.77138679 C 19.06804409 23.07218027 19.49562128 O 18.77030704 23.59835542 22.26688212 N 19.29370043 22.50162800 21.92956186 C 19.27438494 22.66117351 18.12651661 N 19.46390233 18.67028078 21.22415426 C 19.63442510 22.25145170 20.54381524 H 20.18093714 16.80240423 22.59417289 H 19.78299415 21.62830589 15.82650482 C 20.04869407 21.48201719 17.81694797 C 20.48081114 21.16438981 20.24985800 C 20.68931002 19.16618261 21.80857011 N 20.19625780 21.04713023 16.56346918 N 20.94786715 17.18492373 23.15789515 C 20.70196031 20.79827283 18.90922722 C 21.16889304 20.41695612 21.37640377 C 21.35590449 18.41798518 22.84953010 H 21.42250136 16.72919978 23.94452030 H 20.73994420 20.18753989 16.43554250 N 21.67293949 19.75983865 18.63816627 O 22.48805266 19.45957480 19.53479097 C 22.28171502 20.99300634 22.01747649 O 21.68884478 19.18382593 17.51713781 C 22.42944223 19.06860857 23.56521248 O 23.58606258 22.94104652 22.16732678 N 22.84071924 22.20768847 21.46250734 O 22.69158827 17.23470428 25.00216984 O 22.57125922 22.50105522 20.28017666 C 22.88492100 20.38364323 23.18054554 N 23.04541010 18.40130594 24.68462017 N 23.85852324 21.01295040 23.84291184 H 24.09792125 21.95663988 23.51931030 O 23.94171829 18.97930671 25.35676162 H 24.26603432 20.51297893 24.63996271 26 Lattice="27.9676908 0.0 0.0 0.0 27.9676908 0.0 0.0 0.0 27.9676908" Properties=species:S:1:pos:R:3 dft_energy_ryd=-321.74679956 molecule_idx=657 crystal_idx=568 pbc="F F F" H 12.15906955 13.97201657 -15.00649976 H 12.42496881 16.63781938 -14.12612287 H 12.45014755 13.59603699 -12.65960627 O 13.04907452 11.78519348 -16.55356728 O 13.03850992 16.03778362 -12.43688226 H 13.25600411 16.37837591 -11.55267886 C 13.16612558 12.10088739 -15.37447320 C 13.11971083 13.49770005 -14.76501810 O 12.84958464 16.38850966 -14.97561243 N 13.39577600 11.20032422 -14.32576904 H 13.50756621 10.19915332 -14.47952974 C 13.32585930 13.29030879 -13.24754195 C 13.54297101 11.78930732 -13.06808712 H 14.13654027 14.51766885 -16.41278442 O 13.80949904 11.18607283 -12.03278311 C 14.26667789 15.59687606 -13.07266449 C 14.10066390 15.79159166 -14.63113544 C 14.25190582 14.40803277 -15.32838903 C 14.56275578 14.10420915 -12.76403923 H 14.71757078 13.94702714 -11.68929899 H 15.10307933 16.21336937 -12.71405610 H 14.91524654 16.43944026 -14.99297544 C 15.59207140 13.84548571 -14.92095768 C 15.75946631 13.70032479 -13.59531003 H 16.35189358 13.58650604 -15.65798153 H 16.66399542 13.30671282 -13.13296968 7 Lattice="16.7026104 0.0 0.0 0.0 16.7026104 0.0 0.0 0.0 16.7026104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-45.53580836 molecule_idx=658 crystal_idx=569 pbc="F F F" H 6.92042793 8.32721904 -8.49451126 C 7.89680759 8.49109699 -8.01788466 H 7.88651718 9.50820355 -7.60052285 H 7.98875714 7.77689760 -7.17714775 N 8.95474870 8.39564338 -9.04312255 H 8.91654937 7.48230633 -9.50196704 H 9.87728313 8.45972410 -8.60593492 24 Lattice="34.10805132 0.0 0.0 0.0 34.10805132 0.0 0.0 0.0 34.10805132" Properties=species:S:1:pos:R:3 dft_energy_ryd=-330.26787545 molecule_idx=659 crystal_idx=570 pbc="F F F" H 15.67256646 20.53749287 -19.83568123 H 15.90717708 17.47720797 -13.41555006 S 16.04929181 17.96349442 -15.75601211 H 16.21960348 13.13775704 -15.03686319 O 16.05164297 14.92460311 -13.36708172 C 16.46157432 15.62182806 -14.30742555 C 16.56714983 17.13158294 -14.21804025 C 16.77325988 20.61496450 -19.79468568 N 16.91045269 15.05987249 -15.49381026 H 17.04498439 21.30251849 -18.98507899 N 17.13599731 18.82566782 -18.29387909 C 17.05916831 16.97925153 -16.80923512 C 17.05699746 13.60150086 -15.56947121 H 17.05155682 13.31765070 -16.62602999 H 17.14733721 21.01515870 -20.74585623 N 17.41942815 19.32446889 -19.54160987 N 17.41164105 15.73874034 -16.58325436 C 17.43941199 17.56888335 -18.09499743 H 17.26638013 18.64487186 -20.30093853 H 17.60304393 17.42027392 -13.98166940 H 17.99718026 13.27704904 -15.09841697 N 17.99446941 16.73871357 -19.07358220 H 18.73308639 17.18896321 -19.61666551 H 18.26974328 15.83062895 -18.69730964 26 Lattice="29.83904784 0.0 0.0 0.0 29.83904784 0.0 0.0 0.0 29.83904784" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.64322271 molecule_idx=660 crystal_idx=571 pbc="F F F" H 12.59325960 15.00752164 -17.21048851 O 12.55089688 13.75950715 -14.65204575 H 12.79458758 13.24262585 -17.29498568 C 13.32690510 14.20091108 -17.32585413 H 13.65342271 16.69625938 -14.28082270 C 13.72309027 14.06204739 -14.82473156 H 13.82027642 14.31906602 -18.29742086 H 13.88452393 16.59618651 -12.51946318 C 14.36338602 14.25140126 -16.20872799 C 14.40453427 16.71571484 -13.47839910 O 14.77746984 13.41349414 -12.74561804 C 14.68310794 14.26013443 -13.62255579 H 14.92468452 12.14170963 -16.33324662 H 14.90796729 17.69096666 -13.49941534 C 15.14957598 15.57246515 -16.21007619 O 15.05524542 16.41919523 -17.08711762 C 15.42813533 13.11695944 -16.35426794 C 15.46927370 15.58125959 -13.62395214 H 15.94812867 13.23651155 -17.31320062 H 16.01240125 15.51360759 -11.53523552 C 16.10964393 15.77061613 -15.00796697 H 16.17924869 13.13642421 -15.55183138 C 16.50575173 15.63175828 -12.50681495 H 17.03808320 16.59003860 -12.53767646 O 17.28171305 16.07316809 -15.18060925 H 17.23939313 14.82515659 -12.62218226 71 Lattice="53.199205920000004 0.0 0.0 0.0 53.199205920000004 0.0 0.0 0.0 53.199205920000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-380.37318211 molecule_idx=661 crystal_idx=572 pbc="F F F" H 22.53684708 25.53935947 21.76113361 H 22.64844522 25.80029226 23.52027573 H 23.13164619 24.24204693 22.83080933 C 23.13951180 25.32789965 22.65683497 H 23.21861043 28.99703839 25.83812842 H 23.39919896 27.31803006 26.40757291 H 23.78321493 27.55314740 23.97196713 C 23.94066476 28.18251207 25.99640467 H 24.56807712 26.91125813 22.24484276 C 24.58469643 25.84177521 22.49388792 C 24.59948015 27.80208030 24.65947423 H 24.66311346 28.50778194 26.75217277 H 25.04339461 25.34796728 21.62615766 H 25.05512385 23.36669008 22.23463390 H 25.07956955 28.68758381 24.21044263 H 25.27563234 30.86886447 28.26412361 C 25.44255501 25.59934366 23.72908605 H 25.52149303 30.55580360 29.99333051 C 25.54729894 26.60825176 24.72790167 H 25.59479926 21.53800367 25.27854824 C 25.95329004 31.05025937 29.11084784 H 25.98528845 32.13328347 29.30293766 C 26.01880733 23.31064348 22.75796639 H 26.06546327 22.30031580 23.18731227 C 26.09271453 24.34876771 23.86327781 H 26.10941557 22.06269774 26.89371580 H 26.13364128 24.67850828 30.35894767 H 26.32146932 25.95356474 31.57606391 C 26.42150905 26.36706780 25.82029889 C 26.47134027 21.69276274 25.92403115 H 26.51019354 29.12282847 25.19991628 H 26.51862445 30.48182840 26.32054041 C 26.81558451 24.05667338 25.04101129 C 26.84619077 25.13721038 31.05913387 C 26.87611454 27.17488862 26.98743990 C 26.92529511 25.05459645 26.00598412 H 26.94597785 24.12195477 27.95608442 H 26.95822198 20.71980472 26.08655599 C 27.01208278 28.56193829 27.21405189 C 27.02801450 29.54187184 26.06228478 H 27.08941563 22.74460749 20.92506744 H 27.13354626 24.38311056 31.80671400 H 27.14238863 24.48821228 21.29885691 C 27.16374725 23.48091971 21.73909753 H 27.29289163 29.45307057 31.19320337 C 27.34153720 29.00567284 28.51950215 C 27.35336271 26.28340025 27.97600068 C 27.36135844 30.49843136 28.80972285 C 27.44730305 22.70202977 25.28885533 C 27.49424733 24.89856959 27.39587577 H 27.58254391 27.79405575 31.68879218 C 27.60996236 28.08335362 29.55742325 C 27.69583358 26.70327769 29.26004114 H 27.78161129 31.04575287 27.95566378 H 27.83680314 22.28954243 24.34651884 C 27.89796489 28.56287110 30.96903817 H 28.02261067 30.71618603 29.65842047 C 28.07905713 25.67389800 30.30232802 H 28.13895299 23.35819214 22.23250056 H 28.31599000 22.82648599 25.95271786 C 28.48638832 29.82788497 25.63785098 H 28.52558995 30.56238773 24.81934241 H 28.55390418 24.58545843 27.40125742 H 28.58969606 24.83275832 29.80934774 H 28.79381072 26.09719874 31.02227835 H 28.96251937 28.89863829 25.29331975 H 29.08044511 30.21141697 26.47965063 C 29.38790264 28.88381446 31.20403499 H 29.56210618 29.21770744 32.23767333 H 29.73182894 29.67496463 30.52264697 H 30.00981942 27.99668469 31.01787718 36 Lattice="49.001591520000005 0.0 0.0 0.0 49.001591520000005 0.0 0.0 0.0 49.001591520000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-381.77163001 molecule_idx=662 crystal_idx=573 pbc="F F F" H 18.93763402 19.92557574 24.45374746 H 19.90732377 21.73554501 25.90670403 C 19.82151897 20.47946240 24.13900528 H 20.03311457 19.39197986 22.27169682 C 20.35090478 21.47641788 24.94527859 C 20.43757311 20.18198314 22.90485884 O 21.54589309 23.54405721 26.52968868 C 21.49904727 22.19537595 24.55343946 C 21.55993047 20.88107561 22.48455105 H 22.03381931 20.65159080 21.52815790 C 22.06527686 23.23045140 25.43787279 C 22.10380185 21.89384227 23.30468263 N 23.22781769 22.58499351 22.89816364 H 23.64043247 22.35609956 21.99820253 C 23.31084012 23.87478455 24.95249692 H 23.50749089 25.05916143 26.71543051 C 23.86004831 23.53778441 23.68133794 C 23.95543484 24.82536540 25.74748456 C 25.03124893 24.16153984 23.23970648 C 25.12671647 25.44916329 25.30578271 H 25.47921216 23.92775823 22.27175494 C 25.67592741 25.11203340 24.03470153 H 25.34657540 26.63102160 26.98877340 N 25.75915233 26.40183760 26.08887809 C 26.88321976 27.09281023 25.68218646 C 26.92118871 25.75642572 23.54887370 H 26.95323958 28.33532857 27.45853727 C 27.42715061 28.10558331 26.50224653 C 27.48780497 26.79122872 24.43337948 O 27.44001761 25.44323230 22.45665691 C 28.54947875 28.80460416 26.08184719 C 28.63592449 27.51011159 24.04143463 H 28.95386165 29.59490666 26.71468377 C 29.16538390 28.50708096 24.84766583 H 29.07932759 27.25110949 23.07988333 H 30.04908887 29.06109967 24.53262961 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=663 crystal_idx=574 pbc="F F F" H 4.52314908 5.40142181 -4.50659053 H 5.10974263 4.51356222 -5.61917837 O 5.36710828 5.08501597 -4.87423111 13 Lattice="21.771552600000003 0.0 0.0 0.0 21.771552600000003 0.0 0.0 0.0 21.771552600000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-150.57729977 molecule_idx=664 crystal_idx=574 pbc="F F F" O 9.45483602 9.17770867 -12.97788372 H 9.64941964 11.84563863 -12.30743030 N 10.12927697 9.74767953 -12.03840670 C 10.17711319 11.07896203 -11.75758604 H 10.81349818 13.35035034 -10.63329951 H 10.83912255 12.56201446 -9.02994308 C 10.96560782 9.09701546 -11.11468334 N 11.02317942 11.27540157 -10.69386489 H 11.08112771 8.02252744 -11.15485877 C 11.27405378 12.55271956 -10.04007253 C 11.50985460 10.05306429 -10.29023108 H 12.19375132 9.96521775 -9.45471015 H 12.35493853 12.73748011 -9.97280967 28 Lattice="40.37711328 0.0 0.0 0.0 40.37711328 0.0 0.0 0.0 40.37711328" Properties=species:S:1:pos:R:3 dft_energy_ryd=-491.29311108 molecule_idx=665 crystal_idx=575 pbc="F F F" H 17.42089905 19.15950502 19.29467576 H 17.80455049 18.66680457 14.69969260 N 17.56057337 19.08047669 17.16440481 H 17.80349363 20.44076699 14.38862167 C 17.84256010 19.52869723 18.36820022 C 18.32772386 19.61049028 14.88227885 N 18.36275443 19.81693356 16.32011582 N 18.79738479 20.51316061 18.30199069 H 19.35750164 19.56681008 14.50524185 C 19.16007413 20.72140023 16.96878451 N 19.38822334 21.21699410 19.33892046 H 19.87276516 22.02887847 18.91280615 O 20.05361135 19.21439844 20.33879156 C 20.15146698 20.43030522 20.22738707 S 20.11422136 21.94691992 23.90050345 S 20.26228175 21.83867078 16.40778910 H 20.70361156 22.15026024 21.27045918 H 20.94872944 19.57760935 25.83514255 N 21.05871561 21.23068283 20.96551935 C 21.21909386 20.81962704 23.37548956 N 21.62226670 20.59201286 22.05421563 N 21.99272081 19.91710191 24.05722757 C 21.98318121 19.72153381 25.49679681 H 22.40204859 20.60255511 26.00219962 C 22.56293441 19.59099957 22.03017105 N 22.80833548 19.15808657 23.24529239 H 22.58832134 18.83424664 25.70632544 H 23.01156935 19.20568557 21.12257003 28 Lattice="40.37711328 0.0 0.0 0.0 40.37711328 0.0 0.0 0.0 40.37711328" Properties=species:S:1:pos:R:3 dft_energy_ryd=-491.29311108 molecule_idx=666 crystal_idx=575 pbc="F F F" H 17.42089905 21.21061024 -21.07543951 H 17.80455049 21.70331069 -25.67042267 N 17.56057337 21.28963857 -23.20571046 H 17.80349363 19.92934827 -25.98149360 C 17.84256010 20.84141803 -22.00191505 C 18.32772386 20.75962498 -25.48783642 N 18.36275443 20.55318170 -24.04999945 N 18.79738479 19.85695465 -22.06812458 H 19.35750164 20.80330518 -25.86487342 C 19.16007413 19.64871503 -23.40133076 N 19.38822334 19.15312116 -21.03119481 H 19.87276516 18.34123679 -21.45730912 O 20.05361135 21.15571682 -20.03132371 C 20.15146698 19.93981004 -20.14272820 S 20.11422136 18.42319534 -16.46961182 S 20.26228175 18.53144448 -23.96232617 H 20.70361156 18.21985502 -19.09965609 H 20.94872944 20.79250591 -14.53497272 N 21.05871561 19.13943243 -19.40459592 C 21.21909386 19.55048822 -16.99462571 N 21.62226670 19.77810240 -18.31589964 N 21.99272081 20.45301335 -16.31288770 C 21.98318121 20.64858145 -14.87331846 H 22.40204859 19.76756015 -14.36791565 C 22.56293441 20.77911569 -18.33994422 N 22.80833548 21.21202869 -17.12482288 H 22.58832134 21.53586862 -14.66378983 H 23.01156935 21.16442969 -19.24754524 21 Lattice="25.31354112 0.0 0.0 0.0 25.31354112 0.0 0.0 0.0 25.31354112" Properties=species:S:1:pos:R:3 dft_energy_ryd=-177.30551412 molecule_idx=667 crystal_idx=576 pbc="F F F" H 10.47071019 12.94624650 -11.41463556 O 10.70267180 10.99770866 -12.85800377 H 10.84697844 10.47454297 -15.04702577 H 11.15316336 14.51544036 -11.92488045 C 11.33491983 13.61550387 -11.32009701 H 11.42507554 13.92148749 -10.26721838 C 11.54688976 11.48257720 -13.61309644 O 11.58018726 11.11748526 -14.94741474 H 12.10508459 10.98999412 -10.82274870 C 12.59152030 12.46973085 -13.21953424 C 12.62438859 12.89417803 -11.76038263 C 12.93357701 11.70900333 -10.82267423 H 13.07493028 12.08287272 -9.79797438 H 13.45454155 13.60694980 -11.65531625 H 13.34925451 12.51530976 -15.16835796 C 13.45819446 12.91624753 -14.15908255 H 13.85141103 11.18875750 -11.13223501 H 14.48707359 14.49944055 -13.06920333 C 14.58018776 13.89240532 -13.97783812 H 14.64099391 14.56370341 -14.84771600 H 15.54557551 13.35774407 -13.93189380 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=668 crystal_idx=577 pbc="F F F" H 4.63786287 4.36861371 -5.31977343 H 5.01117497 5.77035663 -4.80402817 O 5.35096215 4.86102968 -4.87619841 40 Lattice="41.379894359999994 0.0 0.0 0.0 41.379894359999994 0.0 0.0 0.0 41.379894359999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-254.33406315 molecule_idx=669 crystal_idx=577 pbc="F F F" H 17.96452210 19.23610848 -16.41386482 H 18.05417407 20.12406598 -17.95187293 C 18.64372709 19.76883440 -17.09509781 H 18.53962872 17.06981857 -17.64164096 H 18.63420807 17.93649116 -19.18594814 H 19.04474512 20.64546365 -16.56407904 C 19.21417424 17.63133506 -18.30341724 H 19.44510189 21.84619085 -24.11991711 H 19.52787982 19.58392757 -20.10317409 H 19.68349451 21.17118886 -19.30842620 C 19.79039969 18.84201063 -17.55146838 H 19.89913197 17.78659733 -15.64972682 H 20.02378573 20.79049066 -22.22615712 H 20.02707167 16.96850541 -18.63006820 H 20.25570780 22.20061336 -25.65969132 C 20.23237033 20.24851207 -19.58284506 H 20.35762298 23.90955460 -22.90969790 C 20.38646358 21.72959952 -24.67584113 H 20.36770539 22.33148948 -21.39854082 C 20.56479098 18.34546625 -16.32240145 H 20.58024931 20.65687707 -24.81848073 N 20.78017258 19.53723107 -18.41946368 C 20.82444136 21.38620984 -21.76143956 H 20.98497383 19.19505749 -15.76096638 H 20.94028749 24.40363379 -24.51552254 C 21.21004727 23.85345676 -23.60164912 H 21.27060304 20.22370393 -17.83802077 C 21.35017839 20.61105034 -20.56059462 H 21.38898490 17.69000164 -16.63644165 C 21.56304380 22.38730997 -23.93710737 H 21.83609977 19.68719349 -20.91729823 N 21.89799771 21.58256534 -22.73706474 H 22.06943898 24.35961175 -23.13604373 O 22.35087608 21.44622797 -19.90970439 H 22.64171867 22.94720482 -25.74885036 H 22.68158765 22.02949819 -22.24987548 C 22.80970568 22.36155262 -24.83380639 H 23.05825566 21.32721842 -25.10751665 H 22.92342290 20.84275114 -19.40346894 H 23.67110078 22.79527197 -24.30269950 20 Lattice="27.79771176 0.0 0.0 0.0 27.79771176 0.0 0.0 0.0 27.79771176" Properties=species:S:1:pos:R:3 dft_energy_ryd=-320.70194784 molecule_idx=670 crystal_idx=578 pbc="F F F" O 11.26800857 11.81004552 -12.75273395 H 11.35952753 13.53654024 -14.57411225 O 12.20337002 12.48500668 -10.87720371 N 12.02016001 12.55537263 -12.10148403 C 12.41978822 13.60678576 -14.32642923 C 12.73764904 13.61314555 -12.89142433 H 12.95273986 13.56177502 -16.35388745 C 13.31523426 13.62154337 -15.32606762 H 13.45277000 14.39350789 -11.10251881 C 13.45868099 14.50734973 -12.19088666 H 14.00877022 16.59868509 -12.17454305 C 14.15378665 15.67061164 -12.73591861 O 14.78427607 11.85108621 -16.65117870 C 14.77625886 13.64796162 -15.16625278 C 15.05120214 15.68993458 -13.74440896 H 15.57430707 16.63217935 -13.93228245 N 15.49995971 12.60166653 -15.96552992 C 15.53618406 14.54868488 -14.51690122 H 16.61930901 14.45504020 -14.64191895 O 16.73675291 12.54181269 -15.90305253 31 Lattice="41.39709336000001 0.0 0.0 0.0 41.39709336000001 0.0 0.0 0.0 41.39709336000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-401.86527682 molecule_idx=671 crystal_idx=579 pbc="F F F" H 14.85276493 20.14387216 20.58747876 H 15.73533250 17.97686581 21.40830839 O 15.66696010 19.73404743 20.24743527 H 16.20521020 19.47959197 22.26622296 C 16.25701460 18.94407550 21.30184410 C 17.70719653 18.68927753 20.92796605 H 17.76132359 18.20898893 19.93694399 H 17.97159058 20.87206254 20.96895525 H 18.17073258 17.99705146 21.64704673 N 18.44089388 19.94731976 20.91182144 O 18.49808421 22.57693833 20.99769405 C 19.75795302 20.03217039 20.66905849 N 19.75385464 22.55439505 20.75830380 C 20.36420232 21.34460249 20.59842119 N 20.47439714 18.89912658 20.50157670 C 21.79379901 19.07877507 20.26534868 C 21.78133902 21.36647001 20.30522280 H 21.82651013 23.36942086 20.41021076 H 22.06832370 17.04263470 20.19722529 N 22.40188065 22.56019074 20.17495141 N 22.49295410 20.23780458 20.14450206 N 22.53133618 17.94078106 20.13966205 H 23.51489556 18.00748604 19.91010920 C 23.82875282 22.71547229 19.94200214 H 23.97879073 23.61816266 19.32870496 H 24.55598971 24.78067114 21.53924306 H 24.18622290 21.84761999 19.37090464 O 24.25243304 23.98727546 22.01750200 C 24.63157329 22.83373088 21.24105739 H 24.42593966 21.96253242 21.87725059 H 25.71144928 22.85028706 21.00672665 26 Lattice="35.08315524 0.0 0.0 0.0 35.08315524 0.0 0.0 0.0 35.08315524" Properties=species:S:1:pos:R:3 dft_energy_ryd=-335.54074921 molecule_idx=672 crystal_idx=580 pbc="F F F" H 12.65709085 18.13725254 -17.75980969 H 13.58317744 19.98835451 -19.15179830 C 13.73514257 18.24100721 -17.88222195 H 14.21081351 16.52921644 -16.63340699 C 14.25720101 19.27918802 -18.67087322 C 14.59257492 17.34076031 -17.25176367 C 15.63502689 19.40512465 -18.84152290 C 15.98317541 17.46462021 -17.40644551 H 16.06234353 20.19823962 -19.45393926 O 16.41035558 15.60288926 -15.96858240 C 16.50929370 18.50003223 -18.21727713 C 16.88437741 16.51599347 -16.71528982 H 17.72645707 14.87976660 -15.47369763 C 17.97043923 18.63261967 -18.41607201 C 18.31879147 16.65792854 -16.90693860 O 18.44182397 19.54768777 -19.16104834 O 18.74699235 14.77724262 -15.45445444 C 18.84941546 17.69002664 -17.74082747 C 19.19851357 15.76260947 -16.25204832 H 20.00240501 19.27860809 -19.05419952 C 20.24992834 17.80270761 -17.90802391 C 20.60099702 15.89822006 -16.43378383 O 20.80170082 18.75473073 -18.68427804 C 21.11329066 16.89394530 -17.23926441 H 21.25346265 15.19425068 -15.91793940 H 22.18677698 17.00854502 -17.38606039 19 Lattice="32.987682 0.0 0.0 0.0 32.987682 0.0 0.0 0.0 32.987682" Properties=species:S:1:pos:R:3 dft_energy_ryd=-174.95304153 molecule_idx=673 crystal_idx=581 pbc="F F F" H 13.41778584 13.94323320 -17.85667475 C 14.36619484 14.48540187 -17.89448199 N 14.63904434 15.25058162 -16.82162027 H 14.93719158 13.72897561 -19.84178415 C 15.21121309 14.36390724 -19.00020399 H 15.27671007 16.67233500 -14.98479454 C 15.80373180 15.93367409 -16.83176743 N 16.01447019 16.70515926 -15.69739778 H 16.44839196 18.09725014 -13.66478356 C 16.41345245 15.08712218 -18.98755957 C 16.72929196 15.88851865 -17.89628096 H 17.10147460 15.02990492 -19.83162143 C 17.26422462 18.08774083 -14.40957170 N 17.15464771 17.40595517 -15.50136098 H 17.64680479 16.46980781 -17.84035152 H 18.29167494 19.97125228 -14.21407958 C 18.49462628 18.89048543 -14.13134861 H 18.85725695 18.71403039 -13.10728310 H 19.28768180 18.63053401 -14.84290392 22 Lattice="32.62586796 0.0 0.0 0.0 32.62586796 0.0 0.0 0.0 32.62586796" Properties=species:S:1:pos:R:3 dft_energy_ryd=-242.61671177 molecule_idx=674 crystal_idx=582 pbc="F F F" O 13.77425878 17.68032175 -19.28537350 H 14.27076282 17.00292359 -16.94479229 C 14.39608019 16.66596891 -18.94641915 H 14.32552269 15.66260716 -20.70455211 N 14.77050287 15.64675097 -19.79325497 N 14.88003281 16.54813411 -17.62755054 H 14.99360453 14.74527066 -19.37954677 O 15.20779770 15.22625532 -17.19693079 H 16.05469197 14.58434434 -14.28948546 C 16.64070292 15.16861026 -16.88714220 C 16.62543834 15.50977432 -14.38451146 H 16.67056937 15.88174673 -12.25779598 H 16.81117726 14.09278779 -16.73758244 C 16.96943047 16.23961446 -13.24380674 C 17.01194587 15.95617836 -15.65921281 H 17.20630636 15.51580901 -17.76623017 C 17.70809821 17.42384176 -13.36720574 C 17.74169136 17.14714690 -15.77381538 H 17.98635527 17.98832747 -12.47672284 H 18.03375877 17.50037367 -16.76417794 C 18.09676115 17.87485505 -14.63283147 H 18.67786409 18.79171124 -14.73441301 33 Lattice="40.08647664 0.0 0.0 0.0 40.08647664 0.0 0.0 0.0 40.08647664" Properties=species:S:1:pos:R:3 dft_energy_ryd=-252.82034212 molecule_idx=675 crystal_idx=583 pbc="F F F" O 16.12614455 17.28941487 -19.07759057 H 16.61220873 19.43142004 -17.56070025 H 16.90493649 18.26198070 -16.25897975 H 17.26003723 15.32382932 -19.52286363 H 17.33765859 20.08326760 -19.60701676 C 17.39452086 18.88484536 -17.02045852 C 17.27625877 17.05338880 -18.73303384 O 17.90372485 15.86105592 -19.01263368 H 18.05880016 19.60298865 -16.52299878 C 18.20243053 18.01060291 -17.98945616 C 18.38737330 19.83674063 -19.77154595 H 18.64404047 21.33576101 -21.30479336 H 18.92586053 17.39873802 -17.43232068 C 18.98470584 18.80696255 -19.03049381 C 19.12386209 20.53843574 -20.73378374 C 20.32733725 18.48959801 -19.28318710 C 20.46770394 20.22523690 -20.98859377 H 20.65108071 21.56157222 -22.67280872 H 20.79640403 17.67615711 -18.72668197 H 20.89293654 22.80837975 -20.00808939 C 21.05625380 19.19073529 -20.24326347 C 21.29908567 20.96675437 -22.00813459 H 21.19847297 23.73897983 -21.49845095 C 21.67184236 23.11880162 -20.71936559 H 21.82564753 20.23262872 -22.64013300 H 22.10048476 18.92941702 -20.42617237 C 22.35038430 21.90499317 -21.36659667 H 22.40317688 23.74417150 -20.18671640 H 22.86729606 21.32771249 -20.58008490 H 22.89403794 22.90691204 -23.22111645 C 23.38474476 22.34649678 -22.40912887 H 23.89574079 21.47965687 -22.85482728 H 24.14408337 23.00164096 -21.95725584 36 Lattice="18.494217 0.0 0.0 0.0 18.494217 0.0 0.0 0.0 18.494217" Properties=species:S:1:pos:R:3 dft_energy_ryd=-246.46177188 molecule_idx=676 crystal_idx=584 pbc="F F F" H 6.00250709 9.98226082 -9.94218716 H 6.79071603 7.43224456 -9.77699348 C 6.93242043 9.65509657 -9.48149187 H 6.93087775 7.78299007 -6.27732027 C 7.49033960 8.23515949 -9.51437732 H 7.49078828 12.59510478 -8.43514755 C 7.70903525 8.38254994 -6.75218311 C 7.84495360 10.39153473 -8.81687927 H 7.98063018 8.66378240 -12.57571588 C 8.03718856 11.68467318 -8.19057492 C 8.24455426 8.14949889 -8.14831410 H 8.25332804 9.64777398 -5.08352817 C 8.40725251 9.34645917 -6.12068189 C 8.62856957 9.01857544 -11.77258742 C 8.78798539 8.27810756 -10.46775650 H 8.90518986 7.26585516 -8.14768380 C 8.93754459 11.55202776 -7.18409526 C 8.99967222 9.47340877 -8.38625783 H 9.03811722 6.11122110 -11.14776777 H 9.23048276 12.34305153 -6.49329492 C 9.38668404 10.12280992 -11.83548523 C 9.39506383 10.09814940 -7.03583290 H 9.43235261 10.79632748 -12.69366515 C 9.49465959 6.95220617 -10.62295138 C 9.82703021 9.16526981 -9.65024541 H 10.02760432 11.33154515 -10.14502740 C 10.22884965 10.34180001 -10.59030823 H 10.44422704 9.98928279 -6.71982163 C 10.72457772 6.94764314 -10.08825517 C 11.09840162 8.28017772 -9.46178958 H 11.37523872 8.15445277 -8.39868818 H 11.41341027 6.10153636 -10.11328693 C 11.71001937 10.12763365 -10.82940360 C 12.17513530 9.02433937 -10.22794099 H 12.30401892 10.79502784 -11.45604867 H 13.20171497 8.66156367 -10.29755235 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=677 crystal_idx=585 pbc="F F F" H 4.50743682 5.26242902 -5.56611987 O 4.88875485 4.62365277 -4.93834535 H 5.60380833 5.11391822 -4.49553479 17 Lattice="24.1518942 0.0 0.0 0.0 24.1518942 0.0 0.0 0.0 24.1518942" Properties=species:S:1:pos:R:3 dft_energy_ryd=-291.30740833 molecule_idx=678 crystal_idx=585 pbc="F F F" O 9.22362015 11.69319164 -11.82671775 O 10.20328673 13.90711383 -11.23172061 S 10.24732067 12.44949060 -11.08829476 H 10.52647652 10.99747838 -13.22635937 O 10.60259746 11.94280418 -9.76192985 N 11.52191849 11.23703050 -13.13882571 C 11.76146317 12.01502817 -12.09090553 H 12.03959814 10.14440071 -14.83815916 H 12.43929512 13.80528295 -10.27663740 C 12.52616263 10.77794979 -14.09051025 N 12.98064068 12.45272030 -11.79403509 H 12.99726144 11.63261482 -14.60170965 H 13.30747640 10.18979299 -13.58254684 C 13.32809102 13.26701012 -10.61868058 H 13.75731823 12.14223803 -12.37672726 H 13.69894716 12.62405047 -9.80889627 H 14.10293465 13.98621121 -10.91175247 45 Lattice="36.72229932 0.0 0.0 0.0 36.72229932 0.0 0.0 0.0 36.72229932" Properties=species:S:1:pos:R:3 dft_energy_ryd=-439.19961573 molecule_idx=679 crystal_idx=586 pbc="F F F" H 15.03571852 21.47843740 -16.92571564 H 15.26325873 17.80879125 -18.05119585 H 15.37037869 15.23133179 -18.75002320 H 15.80470054 22.24452272 -15.49213004 C 15.98297560 21.81789411 -16.48385882 H 16.10401419 16.23387993 -20.05041877 C 16.15723142 15.95194412 -18.98996925 O 16.15244682 15.16721857 -16.52533444 C 16.16662432 17.18731757 -18.05734199 H 16.39859600 22.58394305 -17.15377898 C 16.55850290 16.55736647 -16.71361479 H 16.63637929 17.14179167 -15.79541377 C 16.94271832 20.65724829 -16.36289572 H 17.14870697 18.45209712 -19.51251009 O 17.16560635 20.08916103 -17.59197654 C 17.43754013 17.92373285 -18.59761471 C 17.47885868 15.45184807 -17.06033665 O 17.45175714 20.26160472 -15.31990274 C 17.57506025 15.47205606 -18.59191552 H 17.91526161 14.53962724 -19.06170656 H 17.89697403 20.13220834 -20.41865887 C 18.07337488 18.92800042 -17.63548656 H 18.10059803 18.50486019 -16.62332340 H 18.31038432 15.14079733 -16.42505520 C 18.40271533 16.73980772 -18.98614200 H 18.52564033 16.72061709 -20.07652431 C 18.97906107 20.04399782 -20.31372237 H 19.37568140 18.05669712 -21.35508025 C 19.50432943 19.40152318 -17.95788632 H 19.44971395 21.51922105 -18.69797257 H 19.72704863 16.62552994 -17.29081209 O 19.73640657 20.17631125 -21.55328132 C 19.78583408 18.91164614 -20.81747409 C 19.70188392 20.51087782 -19.04654062 C 19.79938610 16.84918913 -18.37277730 H 19.90758929 19.80071055 -17.01663207 C 20.44138691 18.23598234 -18.46914502 H 20.30704615 15.02679043 -18.93533555 O 20.71599380 15.90983858 -18.98689050 C 20.96227837 18.77716712 -19.84201368 C 21.18255583 20.25652782 -19.42624523 H 21.32928175 18.19271427 -17.82192099 H 21.53352741 20.89700358 -20.24042345 H 21.83157887 18.22903436 -20.22233314 H 21.85399404 20.34173352 -18.56126968 20 Lattice="24.44284836 0.0 0.0 0.0 24.44284836 0.0 0.0 0.0 24.44284836" Properties=species:S:1:pos:R:3 dft_energy_ryd=-236.8764992 molecule_idx=680 crystal_idx=587 pbc="F F F" H 9.31892198 12.63789455 -11.29379578 H 9.62633054 11.83170348 -13.82107185 C 10.20500496 12.19413902 -11.74459808 C 10.35939732 11.78578972 -13.01733537 C 11.56141173 12.08654427 -11.05969580 H 11.58040607 12.10063898 -9.96567023 H 11.58870489 9.93329042 -11.55635829 C 11.81950261 11.39197619 -13.20102576 H 11.94648055 14.21714246 -11.59160612 H 12.07186676 10.76861548 -14.06410427 C 12.14492721 10.84926125 -11.78664530 H 12.27220991 13.44601257 -13.94748416 C 12.42887546 13.24145916 -11.71312174 C 12.61692758 12.75871516 -13.16698813 H 13.21853408 10.69109003 -11.60696306 C 13.82809934 13.29747592 -11.13552350 C 14.10981077 12.53696129 -13.31180532 O 14.18301667 13.62833430 -10.02770107 O 14.72937271 12.12570322 -14.26566684 O 14.76564685 12.85270054 -12.09828733 15 Lattice="23.03729316 0.0 0.0 0.0 23.03729316 0.0 0.0 0.0 23.03729316" Properties=species:S:1:pos:R:3 dft_energy_ryd=-170.06968858 molecule_idx=681 crystal_idx=588 pbc="F F F" O 9.14144464 12.76149597 -11.98690477 H 9.18482504 10.26909324 -11.70001746 H 9.52671461 13.70851193 -12.04464669 C 10.18893272 10.68893258 -11.60181054 C 10.26237805 12.06372989 -11.75492974 H 10.92048101 8.74466938 -11.21958072 O 11.14125248 14.19987323 -11.88994193 C 11.23285973 9.78618790 -11.32161910 C 11.43632741 12.97448382 -11.71112994 C 12.58778589 10.02871133 -11.15658115 C 12.78027544 12.53301873 -11.50353110 H 13.20984785 9.16117439 -10.93239083 C 13.26671320 11.26334462 -11.25637457 H 13.50635180 13.34716334 -11.54047363 H 14.34835684 11.20415634 -11.11461449 21 Lattice="34.04645244 0.0 0.0 0.0 34.04645244 0.0 0.0 0.0 34.04645244" Properties=species:S:1:pos:R:3 dft_energy_ryd=-363.71769384 molecule_idx=682 crystal_idx=589 pbc="F F F" H 14.79211629 14.70338747 -20.25438461 H 14.87857448 19.81076450 -15.89383917 H 15.67206294 19.98196132 -14.31896434 H 15.76696585 15.96433874 -21.03487205 C 15.81355646 14.97393813 -20.55989726 C 15.81937974 20.09105717 -15.40154045 S 16.20325411 16.30776656 -18.16616928 H 16.08286790 21.12404076 -15.64623923 H 16.19669089 14.23269668 -21.26940385 O 16.55583807 17.83966596 -15.60915902 C 16.72211710 15.02078652 -19.35407589 C 16.92059266 19.17513266 -15.85156720 C 17.45903067 16.11950667 -16.98761786 C 17.54856307 16.89314917 -15.88893878 O 17.68981583 14.29946569 -19.17702493 O 17.97342374 19.48440004 -16.37359646 H 18.19093166 15.33610849 -17.19362301 C 18.62883703 16.80379983 -14.87935955 O 18.66874906 17.47461225 -13.85347904 O 19.59076301 15.88074122 -15.21792075 H 20.25151081 15.90832151 -14.49396876 11 Lattice="18.16087392 0.0 0.0 0.0 18.16087392 0.0 0.0 0.0 18.16087392" Properties=species:S:1:pos:R:3 dft_energy_ryd=-124.66612354 molecule_idx=683 crystal_idx=590 pbc="F F F" H 7.41885817 7.89280193 -8.11874032 H 7.51760511 10.64404427 -7.94150900 C 8.31123974 8.16285482 -8.67711449 N 8.50189072 10.64724725 -8.20335193 H 8.70726500 11.47418499 -8.76167385 C 8.90360188 9.44454424 -8.81991390 N 8.99849903 7.21425389 -9.34379582 C 10.01755525 9.22918424 -9.62655693 N 10.02093507 7.88435916 -9.90725150 H 10.69333129 7.37669678 -10.47008538 H 10.78098232 9.90159204 -10.00177059 45 Lattice="45.69176304 0.0 0.0 0.0 45.69176304 0.0 0.0 0.0 45.69176304" Properties=species:S:1:pos:R:3 dft_energy_ryd=-415.77142781 molecule_idx=684 crystal_idx=591 pbc="F F F" H 17.73043669 26.26435919 -20.52688797 H 18.15177668 26.47703271 -22.99253134 C 18.56218295 25.73904024 -21.00098803 C 18.80394820 25.86194922 -22.37177982 N 19.32685736 24.97470122 -20.19361622 C 19.88702686 25.19038932 -22.93921400 H 20.09200794 25.27826576 -24.00603135 H 20.13647288 19.82105075 -20.54758826 C 20.35778584 24.31819880 -20.74115514 C 20.70690850 24.39908957 -22.11133019 H 21.01378690 18.98999510 -21.85794242 H 20.94165445 23.68945989 -20.06426974 C 21.11670389 19.43646394 -20.85939853 H 21.25249617 23.22543769 -24.60686032 H 21.42837485 18.65188985 -20.15639499 O 21.68991340 21.53538964 -21.84541774 N 21.82544703 23.74539088 -22.61388849 C 22.09328001 23.67845366 -24.04348422 C 22.14071479 20.55993194 -20.88548716 H 22.23458603 21.03856979 -19.89062511 H 22.28663118 24.68845731 -24.45328362 H 22.45696969 23.54576225 -26.56295148 C 22.52424168 22.70890228 -21.91150187 H 22.81012202 23.02573483 -20.89217957 H 23.13896648 20.17675882 -21.17179687 N 23.27179660 22.82875950 -24.10450240 C 23.36670335 22.93988348 -26.53641627 C 23.76494757 22.48588418 -22.80607988 N 23.91570434 22.65166272 -27.72638582 C 23.90487908 22.51773634 -25.29647119 H 24.10350866 21.43296337 -22.76090530 O 24.86298189 23.35558141 -22.46095153 H 24.97104054 22.90411068 -20.41557043 C 25.04201579 21.91329793 -27.73814663 C 25.09936019 21.77084435 -25.33015061 H 25.46924472 21.69656358 -28.71936028 H 25.58159693 21.46169101 -24.40323471 C 25.60974484 22.89107466 -21.31915739 C 25.65924685 21.45845149 -26.56600058 H 25.92800044 21.84295980 -21.48762163 H 26.47605087 24.84314390 -20.99161254 H 26.58111007 20.87846185 -26.61830712 C 26.80922663 23.80781450 -21.14362709 H 27.39986553 23.49872688 -20.26986879 H 27.45002413 23.77605530 -22.03536679 100 Lattice="44.59605444 0.0 0.0 0.0 44.59605444 0.0 0.0 0.0 44.59605444" Properties=species:S:1:pos:R:3 dft_energy_ryd=-1698.89958288 molecule_idx=685 crystal_idx=592 pbc="F F F" H 16.27616562 21.55530667 23.40704402 N 16.96433355 20.49164068 27.96772317 H 16.98898023 19.11058031 23.49072668 H 17.18220342 21.80103549 21.87951984 N 17.11601422 20.53145367 26.82744503 N 17.13859298 20.54090149 25.59080026 N 17.57864460 17.33442692 20.33609113 C 17.24420859 21.83448067 22.97619090 N 17.64382589 18.29960760 20.95938875 N 17.52830593 23.20218017 23.46086019 N 17.69832420 19.40903323 21.50113979 C 17.91618408 19.39808338 22.96716437 C 18.29080464 20.80626796 23.44583938 N 18.39512752 23.84818340 22.86522545 C 18.45980655 20.83539908 24.97742874 H 18.71814807 18.69970431 23.24364280 H 18.80322230 21.84142899 25.26540923 N 19.16485901 24.57349448 22.41084210 H 19.20466195 20.08600792 25.27961379 O 19.53417715 21.28799563 22.82639008 N 19.72507538 29.98400535 21.85799902 N 19.93960643 29.17290462 21.07132764 H 19.97569349 26.37238507 19.70053401 N 20.12839507 28.41357919 20.10895887 H 20.15922031 26.72406136 21.43804259 N 20.44337579 23.80016848 25.62531992 C 20.48437092 27.01079421 20.42963307 N 20.70983768 18.40449324 20.33377980 C 20.72651584 20.63920781 23.02058929 O 20.88230908 19.60722694 23.66414200 O 21.06728474 24.25356106 19.39764716 N 21.31461306 23.87313682 26.37489555 H 21.41038828 21.28938204 20.02343540 H 21.53082056 23.58087209 23.30346507 N 21.49739804 17.84896307 19.70609130 C 21.82278527 21.40777920 22.37368241 H 21.96089633 26.17756348 18.24390895 C 21.84621390 24.31653394 20.33876265 C 22.05640785 21.65772138 20.82306806 C 22.01386454 26.79922124 20.31455616 C 22.12489610 22.93143139 22.65733060 H 22.15902274 27.93438335 18.50036518 N 22.17743731 24.08524301 27.23180411 C 22.37377505 23.16205894 21.11312921 O 22.38297478 25.47898149 20.85448169 C 22.46793278 26.94135970 18.84939658 N 22.29961679 17.11903009 19.10897165 N 22.31164615 27.77171877 22.61444207 H 22.49692549 18.44399533 17.43801589 H 22.76068229 22.02496559 27.31245646 N 22.65824785 26.83299042 23.33745167 H 22.63967102 28.79325703 20.84539433 N 22.89935032 26.03740515 24.13442382 C 22.79228090 27.77361940 21.21653505 C 23.19504291 23.02851523 27.42510406 C 23.10612992 17.76205442 18.04942097 C 23.33067627 21.06386240 22.55976018 N 23.57136440 22.27367834 17.55421267 H 23.56790829 23.14116463 28.45021403 C 23.58228285 21.32104277 21.01405294 C 23.64488317 22.59315311 22.84878784 H 23.71812200 20.21801449 23.13471091 O 23.69348764 19.52459938 19.50819117 H 23.48618157 16.95274966 17.41554501 O 23.75846274 22.98294704 25.13651778 N 23.93595289 26.88654533 18.68101396 C 23.91134938 22.82528226 21.32489082 N 23.92590739 21.23596881 17.20467149 H 23.86484201 27.53997845 21.16033705 N 24.21350629 26.20533938 29.39082956 N 24.47824172 25.77534157 18.75997924 H 24.27731658 25.31281307 26.19075257 C 24.38125578 23.16944701 26.45268037 N 24.21748361 20.15139968 16.68053760 C 24.31387839 18.53649416 18.61098266 C 24.45501379 20.44486159 20.19264903 C 24.50915011 22.99982317 23.98479934 N 24.77520793 20.75141939 26.61213108 H 24.75218828 23.37617407 20.89770942 H 24.67625374 17.22831184 20.28469343 N 24.77361157 25.56344781 28.61804833 N 25.13394723 24.82996324 18.79957678 C 25.02015108 24.57801610 26.52920866 C 25.07600801 19.23775275 17.46716102 N 25.52858624 19.77248455 26.67618547 C 25.24657385 17.62786581 19.43141475 C 25.42607412 22.08085419 26.72658818 N 25.50355346 24.86272787 27.90101288 N 25.71477195 16.53165045 18.54523856 O 25.67668147 20.52380055 20.14998304 O 25.70598692 23.25190105 23.91532246 H 25.42101687 18.46623911 16.76893064 N 26.11397332 18.78225599 26.71560688 H 25.82072307 22.23789750 27.74401374 H 25.89078711 24.61047985 25.86631179 H 25.94854995 19.76296043 17.87933459 N 26.23856905 15.56909411 19.12031538 H 26.24802257 22.17978924 26.00271149 H 26.09969072 18.21487338 19.79862153 N 26.73959122 14.61883472 19.53179736 10 Lattice="17.677873079999998 0.0 0.0 0.0 17.677873079999998 0.0 0.0 0.0 17.677873079999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-190.88588821 molecule_idx=686 crystal_idx=593 pbc="F F F" H 7.64044065 10.35171554 -9.42296675 H 8.02316423 8.97100508 -7.17342720 N 8.22888086 9.55046359 -9.22519744 O 8.35397350 8.72222420 -11.41179529 C 8.61337867 8.70360051 -10.22834967 C 8.78543271 9.20379743 -7.93282040 O 9.44156927 7.69531140 -9.63457815 H 9.46303726 9.97210730 -7.52786275 C 9.57849816 7.94274819 -8.27002528 O 10.22752934 7.24293135 -7.52888174 13 Lattice="18.5807412 0.0 0.0 0.0 18.5807412 0.0 0.0 0.0 18.5807412" Properties=species:S:1:pos:R:3 dft_energy_ryd=-153.99765554 molecule_idx=687 crystal_idx=594 pbc="F F F" H 7.17386623 9.29984986 -8.89447115 H 7.57688611 8.01879636 -7.72658603 C 7.91157999 8.97524325 -8.14829195 H 7.94252056 9.72960118 -7.34131229 H 8.86176703 10.55218666 -9.90159062 H 9.81055524 7.94786933 -10.37740743 N 9.20813196 8.78697083 -8.81929965 C 9.71917517 9.99166788 -9.49680099 H 9.89916747 8.45947645 -8.14113604 H 10.28533831 10.68346277 -8.85145922 C 10.59568130 9.60789077 -10.70199704 O 11.31795654 10.39654067 -11.28924795 O 10.45164182 8.30471161 -11.06466739 42 Lattice="53.818634519999996 0.0 0.0 0.0 53.818634519999996 0.0 0.0 0.0 53.818634519999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-422.49120815 molecule_idx=688 crystal_idx=595 pbc="F F F" H 22.64169741 28.00593602 31.31908329 H 22.82665540 28.08918354 33.82923050 N 23.17334339 27.32717861 31.85283996 C 23.23427003 27.28407750 33.22730133 H 23.94468274 27.91462980 29.47767474 H 23.57247370 25.95446732 27.28186894 H 23.56658110 27.72498993 27.11089420 N 23.74422695 27.01183805 29.05553514 C 23.71911065 26.16337543 31.32224159 C 23.85549954 26.09515422 33.58667187 C 23.85441339 25.89523364 29.88202177 H 24.07359985 25.77879869 34.60109314 C 24.04523542 26.88109672 27.63234986 C 24.15376428 25.38957878 32.39203297 O 24.03445903 24.75367720 29.42866972 H 24.65367984 24.43271362 32.28747259 H 25.19950847 25.77017232 25.44951638 C 25.52938216 26.84831867 27.29006007 C 25.94230977 26.24553512 26.09535983 H 26.19725636 27.90539094 29.05779077 C 26.49178119 27.44789486 28.11240862 H 26.87619708 25.59410161 23.69528707 C 27.28759607 26.23662633 25.70732009 C 27.68850930 25.51183616 24.42914621 O 27.73521720 27.63005620 22.61702783 C 27.83729756 27.45327599 27.73345354 H 27.84561397 24.44295907 24.64554867 C 28.23479704 26.85296361 26.53552716 H 28.58055996 27.92715471 28.37602484 C 28.82263883 27.13910194 22.96211176 N 28.89924087 26.01890238 23.78709015 H 29.28697268 26.87453403 26.24753103 H 29.60779725 29.67584436 21.74233564 H 29.76954193 25.87815183 24.29396744 C 30.10954392 27.68014661 22.49632629 C 30.36598980 28.92190118 21.92440860 N 31.32792441 27.01538002 22.59089004 H 31.43515850 26.03846838 22.83876104 C 31.75816697 29.00071814 21.66246750 H 32.29192122 29.83862009 21.22666155 C 32.32983427 27.80239365 22.07040605 H 33.35338086 27.44545282 22.02342039 16 Lattice="23.676408000000002 0.0 0.0 0.0 23.676408000000002 0.0 0.0 0.0 23.676408000000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-194.71352252 molecule_idx=689 crystal_idx=596 pbc="F F F" H 9.98276653 12.33109139 -12.97927184 H 9.98829169 11.33407257 -10.68419789 H 11.07969563 13.54812384 -13.71462863 H 11.09154859 10.11716774 -9.95738936 C 11.00679054 12.52627472 -13.32576079 C 11.01423301 11.13990488 -10.34311297 H 11.26789032 11.80614859 -14.11521071 H 11.27846226 11.85799941 -9.55291961 N 11.94680492 12.42003018 -12.21148229 N 11.94927461 11.24962406 -11.46117511 C 12.87244096 13.40400921 -11.91499609 C 12.87982228 10.26990239 -11.75562791 O 12.99390127 14.45731148 -12.53816184 O 13.00579806 9.21870171 -11.12981307 H 13.49546653 13.11513277 -11.03999338 H 13.50172001 10.55941222 -12.63116578 26 Lattice="30.12582132 0.0 0.0 0.0 30.12582132 0.0 0.0 0.0 30.12582132" Properties=species:S:1:pos:R:3 dft_energy_ryd=-361.61337164 molecule_idx=690 crystal_idx=597 pbc="F F F" O 11.73315868 16.65830156 -14.75828787 O 12.12538160 14.80659882 -12.83044425 N 12.67779821 16.05852421 -15.29760295 O 12.87929053 16.04416638 -16.54451517 N 13.31325711 14.95492979 -13.16117098 C 13.64447293 15.36151953 -14.49774856 H 13.71025522 12.81276182 -14.85207137 O 14.28937674 14.73805932 -12.38878724 H 14.77498574 17.64558223 -14.69010640 H 14.72386258 12.54502682 -13.39751859 C 14.73713957 12.68968067 -14.48999430 H 14.64640040 17.73617556 -16.47597307 C 14.94064714 15.08707235 -15.02158701 H 15.19473109 11.81485528 -14.97445250 C 15.29569548 17.44720063 -15.63364990 N 15.52574366 13.87193648 -14.83632568 N 15.63200580 16.02654577 -15.72216472 H 16.14276592 16.22711355 -17.74006319 H 16.22792910 18.02953539 -15.66289344 H 16.42203205 14.59886606 -17.05788075 C 16.49207524 15.67264665 -16.85497940 C 16.96076510 13.73783774 -14.57445696 H 17.08803334 13.27736175 -13.58213917 H 17.43677864 14.72347671 -14.56704945 H 17.44370410 13.09996152 -15.33060324 H 17.54349913 15.93604839 -16.65931899 26 Lattice="30.12582132 0.0 0.0 0.0 30.12582132 0.0 0.0 0.0 30.12582132" Properties=species:S:1:pos:R:3 dft_energy_ryd=-361.61337164 molecule_idx=691 crystal_idx=597 pbc="F F F" O 11.73315868 13.46491267 -14.75828787 O 12.12538160 15.31661541 -12.83044425 N 12.67779821 14.06469002 -15.29760295 O 12.87929053 14.07904785 -16.54451517 N 13.31325711 15.16828444 -13.16117098 C 13.64447293 14.76169470 -14.49774856 H 13.71025522 17.31045241 -14.85207137 O 14.28937674 15.38515491 -12.38878724 H 14.77498574 12.47763200 -14.69010640 H 14.72386258 17.57818741 -13.39751859 C 14.73713957 17.43353356 -14.48999430 H 14.64640040 12.38703867 -16.47597307 C 14.94064714 15.03614188 -15.02158701 H 15.19473109 18.30835895 -14.97445250 C 15.29569548 12.67601360 -15.63364990 N 15.52574366 16.25127775 -14.83632568 N 15.63200580 14.09666846 -15.72216472 H 16.14276592 13.89610068 -17.74006319 H 16.22792910 12.09367884 -15.66289344 H 16.42203205 15.52434817 -17.05788075 C 16.49207524 14.45056758 -16.85497940 C 16.96076510 16.38537649 -14.57445696 H 17.08803334 16.84585248 -13.58213917 H 17.43677864 15.39973752 -14.56704945 H 17.44370410 17.02325271 -15.33060324 H 17.54349913 14.18716584 -16.65931899 25 Lattice="36.65577888 0.0 0.0 0.0 36.65577888 0.0 0.0 0.0 36.65577888" Properties=species:S:1:pos:R:3 dft_energy_ryd=-536.21371615 molecule_idx=692 crystal_idx=598 pbc="F F F" O 16.76223464 20.43926269 -16.43092863 H 17.92767360 17.98590774 -14.57164214 H 17.98913620 22.03022184 -19.06984285 C 18.10220907 17.49836086 -15.53033288 S 18.08220431 19.97739397 -16.84366359 C 18.14892978 21.02105860 -19.44748170 N 18.16788295 15.20343050 -14.59977827 C 18.19976667 18.19487786 -16.70836061 N 18.26101411 21.70368336 -21.82466313 C 18.23535200 16.08717243 -15.62806041 C 18.21720091 19.92227424 -18.62878769 C 18.29826275 20.77207489 -20.83834953 C 18.41073542 17.59506664 -17.99398545 S 18.38237206 13.73603968 -15.26787356 C 18.46283824 15.45414305 -16.91928459 C 18.42239680 18.57908175 -19.08752368 S 18.49144517 20.88432445 -23.21081360 C 18.54750845 16.22342466 -18.10657305 C 18.52126493 19.41966609 -21.32903239 N 18.56705193 14.10109092 -16.84205926 C 18.58440064 18.32118348 -20.43645335 H 18.70584893 15.73176635 -19.06485844 N 18.64969281 19.35454650 -22.68101414 H 18.74917567 17.31473952 -20.81731039 O 19.27084783 20.60665396 -16.27877274 11 Lattice="20.450616479999997 0.0 0.0 0.0 20.450616479999997 0.0 0.0 0.0 20.450616479999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-127.89913222 molecule_idx=693 crystal_idx=599 pbc="F F F" H 8.15439446 9.77745767 -10.48875616 H 9.04047425 9.93014896 -12.03323835 C 9.10028817 9.55100112 -11.00699911 H 9.22424734 8.45771281 -11.02802377 H 9.95443368 9.12066490 -8.57447578 C 10.24780024 10.20547107 -10.29398996 N 10.63528358 9.67898251 -9.07700106 N 10.82300199 11.21517543 -10.87849486 H 11.23271612 10.27168158 -8.50612679 O 11.86170976 11.73593176 -10.01875789 H 12.16953452 12.49965625 -10.53802042 25 Lattice="37.07675748 0.0 0.0 0.0 37.07675748 0.0 0.0 0.0 37.07675748" Properties=species:S:1:pos:R:3 dft_energy_ryd=-573.64169444 molecule_idx=694 crystal_idx=600 pbc="F F F" H 15.77975058 18.50831922 -20.07292525 H 15.91199220 16.73302279 -20.00060822 H 16.11572228 17.69412477 -18.51501068 C 16.31134730 17.67343692 -19.59577674 H 16.30320223 20.69518333 -19.81714446 C 17.29273791 21.16981362 -19.78432437 H 17.29372170 22.03122385 -20.46736757 H 17.46280772 21.54046802 -18.76356776 C 17.81787774 17.75113586 -19.86219471 H 18.01979855 17.73909203 -20.94340008 H 18.26741177 19.84618863 -21.21756642 H 18.32727420 16.88782030 -19.41846281 C 18.39781244 20.18407904 -20.18036245 N 18.43384541 18.97498724 -19.32793476 S 18.28914106 16.67976250 -16.79412464 C 18.87073088 19.13863804 -18.06181522 C 18.91613081 18.31230448 -16.94401640 H 19.26555129 20.14567671 -17.89113970 H 19.38025724 20.67755396 -20.11487335 S 19.59589775 19.05116210 -15.48274225 S 19.67872470 15.35064332 -17.62702970 S 20.95372052 14.61444085 -16.17141863 S 21.67334531 18.97152960 -15.60710431 S 22.39761023 17.26774039 -14.67034335 S 22.66351165 15.78157604 -16.08866965 30 Lattice="30.226316399999998 0.0 0.0 0.0 30.226316399999998 0.0 0.0 0.0 30.226316399999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-397.13853402 molecule_idx=695 crystal_idx=601 pbc="F F F" H 11.87238731 15.38848937 -14.70944927 S 11.88919077 18.42928954 -15.70368118 H 12.06979681 13.49146888 -16.37027008 H 11.80974851 15.99869637 -16.36801596 C 12.45171928 15.48449721 -15.64228095 H 13.15598199 13.15698594 -14.21783503 C 12.93165968 14.13053975 -16.14078854 C 13.38922188 17.73936000 -15.48592298 N 13.61659954 16.37175859 -15.41412490 C 13.78708723 13.50079182 -15.05604757 H 13.51497783 14.26327321 -17.06452048 H 14.34637644 12.62707829 -15.43335563 S 14.72952320 18.83684403 -15.31295982 N 14.74237109 14.49161128 -14.55047244 C 14.84752244 15.77577366 -15.03911631 H 15.25008803 13.27473750 -12.94357844 C 15.76065194 13.96352292 -13.63532372 C 16.08728444 16.43252779 -15.10405016 C 16.18849376 17.85497995 -15.21903421 H 16.14129117 14.80672302 -13.04517115 H 16.73826746 14.07144747 -16.38967752 H 16.59900813 12.30148923 -14.77520978 C 16.91206795 13.27844173 -14.37543677 C 17.39118596 14.19721030 -15.51167408 C 17.41763250 15.68128931 -15.11400510 S 17.59031368 18.76378596 -15.25228697 H 17.71968594 13.08257541 -13.65349785 H 17.93658627 15.80887387 -14.14765917 H 18.04728932 16.22973053 -15.83011565 H 18.40122520 13.90144289 -15.82967420 63 Lattice="55.90791612 0.0 0.0 0.0 55.90791612 0.0 0.0 0.0 55.90791612" Properties=species:S:1:pos:R:3 dft_energy_ryd=-774.58801947 molecule_idx=696 crystal_idx=602 pbc="F F F" H 22.46651535 25.01765727 26.14119960 H 23.53312638 26.76733214 27.59527682 C 23.56199924 25.06216942 26.22100938 H 23.73933792 27.21462491 25.87853496 H 23.88628056 24.31513281 26.95783516 H 23.99072826 24.80177508 25.24376054 C 23.97991782 26.45937959 26.63860995 O 25.43240892 26.44370234 26.84302000 O 25.49184674 28.72846875 26.63775291 O 25.56976045 27.77221959 29.59605709 H 25.69482688 29.56814776 31.40214278 H 25.84829181 28.04226635 32.31571255 C 26.02869645 27.66039515 26.89193302 H 26.09502165 31.85172641 26.91294508 C 26.40365701 28.90104590 31.91150495 H 26.47148339 31.45052507 24.46834796 H 26.53929571 30.01187169 33.74352959 H 26.54325332 33.20079575 24.80772671 C 26.76953552 27.92972401 29.77017155 O 26.96392602 30.49350807 28.76941668 C 27.04136306 32.23633849 24.98146929 C 27.09482165 31.95409206 26.47079263 C 27.21594993 29.62278961 32.96936088 O 27.34462087 28.40222767 30.90269631 C 27.49317284 27.47415652 27.28392195 C 27.58446852 30.04337746 27.81754887 H 27.64994753 32.72204386 27.02956653 H 27.75999053 30.46761190 32.52670063 H 27.76752680 23.78317625 31.76340023 O 27.79904385 30.67894833 26.64045772 C 27.86561517 27.60392925 28.75914861 H 27.88222998 25.70663024 23.34648124 H 27.93891342 28.94755531 33.44694988 H 27.93962057 22.98496804 30.17551265 O 27.96358398 26.70122823 25.12485698 H 28.05014030 32.28128653 24.54901003 C 28.20566290 26.42694329 26.43171720 C 28.28062180 28.68582030 27.76921322 O 28.35516938 25.61773188 29.92090227 C 28.48712844 23.46718358 30.99597788 C 28.63284817 25.84670546 24.13498432 O 28.84645220 25.48098578 26.86525261 H 28.86524758 24.88318672 24.60614645 C 28.94293555 26.69116582 29.33799739 H 29.16748134 22.72783663 31.44237346 C 29.29621873 24.64339531 30.48546674 H 29.62515299 27.49903670 23.14145310 C 29.75744348 28.79934005 27.40370899 H 29.86354418 25.14296354 31.28400781 C 29.88179456 26.54208152 23.61554853 H 29.99694434 24.35846431 29.68860854 O 30.14536488 26.91227593 29.32150309 O 30.31064820 28.20041255 26.49322733 O 30.34709911 29.69674592 28.23067996 H 30.36987238 25.90015096 22.86732660 H 30.58346553 26.73704082 24.43532038 C 31.80912657 29.76381724 28.12960434 H 31.85847876 31.90949622 28.42304646 H 31.93964722 30.96026884 29.93307481 H 32.08625494 29.79205483 27.06733947 H 32.19529991 28.83271563 28.57003742 C 32.26267439 30.99809748 28.88420482 H 33.36020504 31.05497260 28.86064955 33 Lattice="32.64407244 0.0 0.0 0.0 32.64407244 0.0 0.0 0.0 32.64407244" Properties=species:S:1:pos:R:3 dft_energy_ryd=-397.64088342 molecule_idx=697 crystal_idx=603 pbc="F F F" S 13.01125149 15.23828247 -16.02665013 S 13.41306740 15.81222452 -14.07423259 H 13.97549391 17.93707956 -16.18730404 C 14.40442356 15.95474355 -16.90098803 H 14.61392804 13.21220004 -16.84098756 C 14.62741513 17.33832372 -16.82673674 S 15.09908869 14.74617278 -13.51504695 C 15.33898366 15.11592663 -17.55128820 H 15.49334731 19.88748881 -16.57410333 C 15.55271705 13.66731437 -17.17811330 C 15.76358802 17.91871680 -17.40071950 H 15.86257436 17.51361521 -13.80894669 H 15.90837513 13.10623556 -18.05367082 H 16.18333880 12.82860653 -15.24267198 C 16.28296316 15.75601049 -18.37744570 C 16.31518784 19.22530326 -16.87911644 C 16.38375493 15.53960280 -14.48573861 C 16.49840716 17.13078726 -18.30481590 C 16.55980198 16.92946131 -14.41340632 C 16.64172230 13.47182575 -16.00324929 H 16.87543855 19.74160890 -17.67052458 H 16.87624149 19.59784096 -14.77165109 H 16.95790061 15.14070163 -18.97560089 C 17.12973134 14.77305317 -15.41000645 C 17.29703160 19.03429303 -15.61553089 H 17.33392637 17.57435120 -18.85044907 C 17.48246143 17.58312700 -15.23875491 H 17.50267437 12.93703305 -16.42635598 C 18.24856944 15.40434924 -15.98570534 H 18.26650237 19.48695628 -15.86719382 C 18.42832056 16.78396543 -15.90361679 H 18.90448022 14.81591689 -16.63025355 H 19.23022874 17.25981896 -16.47206179 25 Lattice="39.31014024 0.0 0.0 0.0 39.31014024 0.0 0.0 0.0 39.31014024" Properties=species:S:1:pos:R:3 dft_energy_ryd=-407.01735534 molecule_idx=698 crystal_idx=604 pbc="F F F" H 15.05808485 21.67427050 -16.66649556 H 15.12526503 23.15452010 -17.65271120 O 15.59100271 22.39219695 -20.15890135 H 15.76149264 22.22360675 -21.10676778 C 15.73714579 22.41475025 -17.11922562 H 16.26346972 22.92463840 -16.29977146 C 16.60176454 21.77068718 -19.47066172 C 16.68455787 21.77840849 -18.08750731 N 17.57361644 21.10523644 -20.15460286 S 18.08546730 20.87066057 -17.62799192 C 18.44060968 20.56489206 -19.30424276 C 19.57977411 19.77764497 -19.70821452 S 19.92734437 19.57033200 -21.43599739 N 20.40097039 19.17049088 -18.88103194 C 21.28431900 18.57699066 -21.00027396 C 21.37205425 18.48229934 -19.57952559 H 22.12904854 17.99059451 -22.92223779 C 22.19389463 17.91625974 -21.83537439 C 22.39582055 17.70510561 -19.00554637 H 22.45791644 17.62853929 -17.92115189 C 23.19242737 17.14483047 -21.23190056 C 23.29632934 17.04145199 -19.82720567 H 23.92580425 16.55038202 -22.91750507 O 24.12353390 16.43812405 -21.96927040 H 24.09051805 16.42531852 -19.40811666 21 Lattice="28.28192976 0.0 0.0 0.0 28.28192976 0.0 0.0 0.0 28.28192976" Properties=species:S:1:pos:R:3 dft_energy_ryd=-194.32630982 molecule_idx=699 crystal_idx=605 pbc="F F F" H 13.31102729 15.14112778 -16.90095863 H 13.75011156 10.72257823 -15.35759511 H 13.78648160 10.41141591 -12.87049387 C 13.85739023 11.58709716 -14.70083916 C 13.87883354 11.41034121 -13.29743623 H 13.94225989 12.98131955 -16.32829334 C 13.96644458 12.85342792 -15.24673756 C 14.01401258 12.50415618 -12.45960420 H 14.03513296 12.41158702 -11.37571607 C 14.11375753 14.00486094 -14.42363004 C 14.13771348 13.79281115 -13.01111067 H 14.20426362 16.66074398 -16.64367746 C 14.20570466 15.58314659 -16.43592398 O 14.31434213 14.70070262 -10.85372042 C 14.23630590 15.32748201 -14.95438800 N 14.28961461 14.89193076 -12.12500184 C 14.38602291 16.35901575 -14.04135888 C 14.41004314 16.13792564 -12.65882958 H 14.49360946 17.38638587 -14.39043655 H 14.52156533 16.92526629 -11.91829683 H 15.07980201 15.14111637 -16.94039061 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=700 crystal_idx=605 pbc="F F F" H 4.63756873 4.31994050 -5.19529935 H 5.04709263 5.79341210 -5.01807066 O 5.31533864 4.88664741 -4.78663000 39 Lattice="40.65414948 0.0 0.0 0.0 40.65414948 0.0 0.0 0.0 40.65414948" Properties=species:S:1:pos:R:3 dft_energy_ryd=-411.92219794 molecule_idx=701 crystal_idx=606 pbc="F F F" H 16.29313531 17.53714620 -23.13759932 H 16.42205194 24.04380702 -18.67499204 H 16.79047207 19.98278255 -22.87922879 H 16.84334466 22.89544971 -20.86813183 C 17.30596159 17.86159062 -22.89502107 C 17.42227682 23.68167358 -18.91485629 C 17.57386014 19.23532825 -22.75292181 C 17.64713058 23.03866523 -20.14602622 H 18.04676752 15.83868391 -22.86575948 H 18.22729635 24.38504566 -17.04411046 C 18.31052429 16.88939307 -22.73998543 C 18.45622317 23.87752340 -17.98128095 C 18.89330417 19.56869777 -22.47399900 C 18.95267668 22.63097315 -20.38596614 C 19.64283696 17.23426217 -22.44138115 C 19.77408601 23.44784930 -18.22546326 C 19.83580194 20.69636600 -22.17389124 C 19.85859740 21.91586313 -21.34474477 C 19.90808162 18.59356061 -22.32604091 C 19.99558604 22.83324700 -19.45123663 O 19.99078542 21.99867188 -22.78274454 H 20.41127936 16.46904453 -22.33348221 H 20.56679364 23.61268590 -17.49642606 C 20.95568659 19.63384189 -22.02526435 C 21.00727187 22.14445426 -20.32862732 C 22.06840286 19.86376925 -21.08180448 C 22.09682146 21.15406575 -20.21367919 O 22.31165876 19.79646332 -22.50599573 O 22.36529064 22.49177993 -20.69200231 C 22.74445884 19.16348855 -19.93703644 C 22.77370164 20.33801355 -19.14876736 H 23.23779796 17.04213014 -20.08012122 C 23.24041080 17.94995086 -19.47647905 C 23.30023290 20.35545807 -17.86370161 H 23.34224868 21.25847126 -17.25425778 C 23.78744155 17.96357875 -18.17938193 C 23.81689448 19.13202570 -17.39653015 H 24.20929536 17.04552103 -17.76765137 H 24.26171678 19.08688212 -16.40161514 19 Lattice="28.945916999999998 0.0 0.0 0.0 28.945916999999998 0.0 0.0 0.0 28.945916999999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-316.37545594 molecule_idx=702 crystal_idx=607 pbc="F F F" H 11.40703119 14.37201090 -14.02648356 O 11.62586252 13.71543713 -13.29818819 N 12.38038381 14.77529020 -15.54344735 H 12.16931495 14.82265825 -16.54065760 H 12.92843281 15.60199812 -15.29062808 H 12.80980533 12.74414774 -15.87854794 C 12.72306183 13.07839850 -13.77555949 C 13.13095683 13.54905547 -15.19960336 O 13.31594238 12.20175995 -13.16763681 C 14.64849626 13.66033789 -15.30402508 H 14.97804674 13.82807320 -16.33956078 O 15.01750428 14.81317515 -14.49141773 H 15.12896054 12.75743252 -14.90695217 H 15.78869927 16.70270141 -12.97527813 C 16.37611547 14.95726050 -14.27594805 C 16.58740011 16.10148917 -13.39924811 O 17.23241882 14.22272170 -14.75922166 N 17.81410855 16.40036006 -13.04063525 N 18.88790666 16.64614059 -12.73740915 16 Lattice="25.80691428 0.0 0.0 0.0 25.80691428 0.0 0.0 0.0 25.80691428" Properties=species:S:1:pos:R:3 dft_energy_ryd=-357.4653145 molecule_idx=703 crystal_idx=608 pbc="F F F" O 10.65616189 12.63473336 -11.68685638 O 11.13730561 10.75845185 -14.13614811 C 11.53778671 13.30005924 -12.19915905 N 11.98381548 13.08483387 -13.60503904 N 12.29327803 14.34221970 -11.67126570 S 12.40688893 11.43937599 -14.07329577 H 12.69504136 10.88438342 -11.78583823 O 13.28677215 11.57046709 -15.21412196 C 13.16594304 14.65669571 -12.59247541 O 13.13369603 13.95182144 -13.77303109 C 13.34595738 10.85127972 -12.66757694 H 13.64667973 9.82230653 -12.90033785 H 14.11857066 16.22074188 -11.71858872 N 14.12011469 15.60142832 -12.52026278 H 14.22817933 11.49358316 -12.56033522 H 14.68150929 15.82531902 -13.33336805 15 Lattice="23.60057364 0.0 0.0 0.0 23.60057364 0.0 0.0 0.0 23.60057364" Properties=species:S:1:pos:R:3 dft_energy_ryd=-146.49710657 molecule_idx=704 crystal_idx=609 pbc="F F F" H 9.06416347 10.25234824 -11.66504796 O 9.14888025 11.07961327 -11.15643153 H 10.01555176 13.23601283 -10.02035367 C 10.42790141 11.57875564 -11.33756412 C 10.75663050 12.76021746 -10.66025683 H 11.08489387 10.01507400 -12.68241061 C 11.35689535 10.94015777 -12.16619248 C 12.03825745 13.29103337 -10.83326476 H 12.30939521 14.20922195 -10.31057626 C 12.64513772 11.48139776 -12.33182959 C 12.98092017 12.67108523 -11.65760068 H 13.22040980 10.18311352 -13.81593895 N 13.59727764 10.80550033 -13.10596704 H 13.97940114 13.09451246 -11.77975022 H 14.35585515 11.38352697 -13.45838624 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=705 crystal_idx=610 pbc="F F F" H 4.61490083 4.31383594 -4.88661265 O 5.11187632 4.98919511 -5.38102620 H 5.27322285 5.69696896 -4.73236115 10 Lattice="16.39286964 0.0 0.0 0.0 16.39286964 0.0 0.0 0.0 16.39286964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-140.24249981 molecule_idx=706 crystal_idx=610 pbc="F F F" H 6.75766887 8.43692653 -7.65552175 H 7.10922053 8.30923687 -9.38624995 O 7.59421605 5.87750464 -8.42872201 C 7.56846774 8.31016512 -8.38713765 H 8.20951571 10.17993367 -7.71247445 C 8.16740888 6.91347238 -8.13438195 N 8.58871753 9.36025031 -8.18487963 H 9.57319367 7.93710232 -7.45497206 H 8.99231368 9.66411160 -9.07181342 O 9.38289234 6.95491155 -7.52746212 30 Lattice="35.07870996 0.0 0.0 0.0 35.07870996 0.0 0.0 0.0 35.07870996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-292.79324922 molecule_idx=707 crystal_idx=611 pbc="F F F" H 14.94746161 20.64138738 -15.93977324 H 15.12617859 16.48023028 -17.14302090 H 15.56836487 16.58694913 -19.57150325 N 15.93375403 18.35732951 -16.73640768 C 15.98301780 20.76212780 -15.59467071 H 16.19220407 21.79912056 -15.31167330 C 16.03488977 17.04008771 -17.39395789 C 16.16481300 17.20854915 -18.90415986 H 16.15578517 20.07349292 -14.75628951 C 16.80030931 19.19772040 -17.17104067 H 16.87236889 15.23510637 -16.40416098 O 16.90387473 20.46249839 -16.67707217 C 17.02112417 18.13829555 -19.34023398 H 17.20048214 18.34185135 -20.39496441 C 17.27770724 16.17549476 -16.79595150 C 17.79792600 18.90014898 -18.27969253 H 17.87518764 16.73378513 -14.68068092 C 18.05456581 16.93742013 -15.73544112 O 18.17177732 14.61315605 -18.39858598 H 18.20328008 19.84054461 -18.67151250 C 18.27540563 15.87800969 -17.90466269 H 18.91987872 15.00216645 -20.31937659 C 18.91081689 17.86705963 -16.17148900 C 19.04078565 18.03557916 -17.68170111 H 18.88344962 13.27653914 -19.76398980 C 19.09264473 14.31354189 -19.48099340 N 19.14185810 16.71826057 -18.33922340 H 19.50730288 18.48871401 -15.50413984 H 19.94947055 18.59543659 -17.93262570 H 20.12819246 14.43427443 -19.13588287 19 Lattice="31.01662368 0.0 0.0 0.0 31.01662368 0.0 0.0 0.0 31.01662368" Properties=species:S:1:pos:R:3 dft_energy_ryd=-363.40368478 molecule_idx=708 crystal_idx=612 pbc="F F F" O 13.86411994 18.75843735 -17.51903631 H 13.98660086 16.39319156 -17.84468571 C 14.56445792 16.17131791 -16.95022723 N 14.56341145 18.62199175 -16.50224664 H 14.59205333 14.02576425 -17.25062770 C 14.89796593 14.86011596 -16.62791021 C 14.96238961 17.24026780 -16.12063493 O 14.95019193 19.55344970 -15.77748752 O 15.39819327 11.99639246 -16.27800625 C 15.63787960 14.66859142 -15.45149332 C 15.70002121 17.06542167 -14.95494682 H 15.98612717 17.92587011 -14.35272862 N 16.02443356 12.15535616 -15.22899338 C 16.04058236 15.74973503 -14.61620187 N 16.13495782 13.54258817 -14.80257722 O 16.55512315 11.32719729 -14.51043272 C 16.75208004 15.13943771 -13.52717453 N 16.80503891 13.82184776 -13.64893316 H 17.21689171 15.61554559 -12.66817566 21 Lattice="35.98004340000001 0.0 0.0 0.0 35.98004340000001 0.0 0.0 0.0 35.98004340000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-307.51824234 molecule_idx=709 crystal_idx=613 pbc="F F F" H 14.51266751 19.07376090 -21.15837702 H 14.59366947 20.28639362 -19.83481298 C 15.17113242 19.75125875 -20.59798441 H 15.59698743 20.47313077 -21.31171577 N 16.21796467 18.98948174 -19.93236465 H 16.43112808 19.15939625 -18.95006604 S 16.84737182 17.65048667 -22.18914374 C 16.98559625 18.08199744 -20.57812318 N 17.95865314 17.47388139 -19.79296431 N 18.10826645 17.75960039 -18.47974825 S 18.35865525 18.45655546 -15.46153253 H 18.53687698 16.77608033 -20.27256508 H 19.01427075 18.54816390 -13.10129126 C 19.03225108 17.11575527 -17.82460144 C 19.24602917 18.05407498 -14.04037758 C 19.27152302 17.32743302 -16.42176726 H 19.66999905 16.36673416 -18.32314602 C 20.20727017 17.09578254 -14.28408724 C 20.22338827 16.68099425 -15.64086085 H 20.87039421 16.70333439 -13.51541530 H 20.90420955 15.93400838 -16.04735974 23 Lattice="31.3138224 0.0 0.0 0.0 31.3138224 0.0 0.0 0.0 31.3138224" Properties=species:S:1:pos:R:3 dft_energy_ryd=-248.45769573 molecule_idx=710 crystal_idx=614 pbc="F F F" H 13.67355272 16.66903001 -15.42775708 H 13.88800302 15.50227500 -17.59416080 H 13.97025003 18.38064678 -13.60218235 H 14.23146060 16.72142154 -13.00913138 H 14.45273866 13.70461651 -19.22858006 C 14.63776427 17.50670739 -13.66344353 C 14.66704512 17.02320754 -15.11485870 C 14.77251428 14.87961372 -17.45533751 H 14.95263944 17.85842705 -15.77852056 C 15.09875420 13.86890436 -18.36683298 N 15.61492216 15.92503644 -15.29395162 C 15.63406000 15.04066385 -16.36846090 H 16.01180541 18.32579444 -12.17414795 C 16.03843616 17.89809288 -13.18477206 C 16.24332185 13.06316813 -18.19235328 H 16.46746864 12.29277812 -18.92993660 H 16.49414820 18.63752063 -13.86102676 C 16.74720222 15.63023798 -14.53717506 C 16.78835586 14.23541328 -16.17214768 S 17.15084194 16.44783803 -13.04253862 C 17.09733270 13.23118531 -17.09933498 N 17.46537321 14.62753529 -15.01952408 H 17.98025255 12.60812898 -16.96206846 26 Lattice="33.28149384 0.0 0.0 0.0 33.28149384 0.0 0.0 0.0 33.28149384" Properties=species:S:1:pos:R:3 dft_energy_ryd=-194.01269374 molecule_idx=711 crystal_idx=615 pbc="F F F" H 12.90990179 18.98973262 -17.26119015 H 13.10516670 16.68649334 -17.46309973 C 13.90830209 18.58225065 -17.08761432 H 13.91305026 14.66957947 -17.48669351 C 14.02523068 17.21793642 -17.20414571 H 14.56796338 20.57890892 -16.73987723 C 14.90894818 19.54182561 -16.77216648 C 14.92490514 14.97120122 -17.21172040 C 15.15963050 16.35946647 -17.02958599 H 15.63608729 12.92849805 -17.20568284 C 15.89905180 13.97670504 -17.04988035 C 16.24197478 19.34255334 -16.50517152 C 16.50791763 16.78628964 -16.67441517 H 16.82103010 20.24500072 -16.29041668 C 17.01234501 18.13545629 -16.44995483 C 17.18890577 14.36341902 -16.69354122 C 17.44623699 15.76272725 -16.53203137 C 18.38675367 18.29153009 -16.13219673 C 18.42951725 13.67590514 -16.43050524 H 18.56567262 12.59650231 -16.45296989 H 18.74566750 19.31034381 -15.97727906 C 18.82748713 15.93308614 -16.19269207 C 19.29368326 17.23141142 -15.99943795 C 19.41080017 14.61447019 -16.13603053 H 20.33542591 17.43501545 -15.74360245 H 20.45066487 14.39601193 -15.90041912 18 Lattice="28.18879056 0.0 0.0 0.0 28.18879056 0.0 0.0 0.0 28.18879056" Properties=species:S:1:pos:R:3 dft_energy_ryd=-405.80694328 molecule_idx=712 crystal_idx=615 pbc="F F F" O 10.59534930 14.48672501 -14.86234528 O 11.08297570 12.34511976 -15.05443471 N 11.37160721 13.52375475 -14.80973346 H 12.45937951 15.95506410 -14.38474791 C 12.78718829 13.81292602 -14.42282322 C 13.16932287 15.14161489 -14.25373731 H 13.35228581 11.71787540 -14.38302544 C 13.67209110 12.74976467 -14.25469918 O 14.07646659 17.68733450 -13.89310287 C 14.49739605 15.38957722 -13.91568757 N 14.93328960 16.80861193 -13.72967373 C 14.98804918 13.06065550 -13.91744806 C 15.43303102 14.37084497 -13.74846462 O 15.49637097 10.79554689 -13.67970948 N 15.96174847 11.94161727 -13.73491672 O 16.11776465 16.99887445 -13.42463051 H 16.46898502 14.59153862 -13.50107216 O 17.15903079 12.24488621 -13.65207977 26 Lattice="37.53964872 0.0 0.0 0.0 37.53964872 0.0 0.0 0.0 37.53964872" Properties=species:S:1:pos:R:3 dft_energy_ryd=-152.84931904 molecule_idx=713 crystal_idx=616 pbc="F F F" H 16.48920490 21.60208314 -21.56707244 H 16.62321875 17.63934281 -18.57145388 H 17.32341430 20.31830865 -22.58385544 C 17.42864972 21.11635845 -21.84452170 H 17.42878601 16.33266949 -19.58645275 C 17.55165415 17.13162346 -18.85012990 H 18.04235856 15.89158812 -14.82127243 H 18.04470047 19.72692400 -17.85018536 C 18.49818579 21.01368078 -20.83498543 H 18.59513086 23.05929133 -21.68327174 C 18.62291414 17.02167061 -17.84121872 C 18.70097265 21.99637811 -21.91607237 C 18.75013985 19.47142731 -18.64877343 C 18.78504299 15.60034698 -15.56876150 C 18.83636619 17.99542009 -18.93079823 H 18.87171707 14.52170094 -15.72234926 C 18.94297107 20.46105578 -19.72800345 C 19.03739493 16.50785215 -16.70385139 H 19.42697804 21.77521780 -22.70286379 H 19.53935842 17.72882067 -19.72776881 C 20.02197129 20.35411414 -18.72606004 C 20.07897802 16.44567794 -15.66236528 H 20.13685686 21.14924791 -17.98425643 H 20.18686029 17.28829520 -14.97461144 H 20.95617453 19.86331652 -19.01550671 H 21.01050349 15.91809088 -15.88404124 16 Lattice="23.25828708 0.0 0.0 0.0 23.25828708 0.0 0.0 0.0 23.25828708" Properties=species:S:1:pos:R:3 dft_energy_ryd=-194.56759063 molecule_idx=714 crystal_idx=617 pbc="F F F" H 10.10627450 10.45095454 -10.73055505 H 10.01966794 11.81929574 -13.17324464 O 10.16732208 10.19581823 -8.31463621 H 10.73994916 10.20544509 -12.88754531 C 10.95568191 11.23384897 -13.20718200 C 10.97032869 10.95584652 -10.31337718 N 11.07561966 10.84051556 -8.89075641 H 11.32541851 11.21479950 -14.24022271 C 11.91195330 11.66703984 -11.00033997 N 11.97703879 11.81544453 -12.34405897 O 12.03851615 11.37498670 -8.29022585 H 12.25551464 13.70495492 -13.26727842 H 12.69915979 12.15632287 -10.42376316 C 12.84279051 12.82977912 -12.93889961 H 13.36517949 12.41189793 -13.81190229 H 13.58364759 13.15711265 -12.20007494 14 Lattice="17.11792656 0.0 0.0 0.0 17.11792656 0.0 0.0 0.0 17.11792656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.29345728 molecule_idx=715 crystal_idx=618 pbc="F F F" H 6.20598870 8.58873248 -8.02335934 C 7.29417291 8.45267891 -7.95814497 H 7.55266375 8.01480972 -6.97421075 O 7.65902957 7.53196861 -9.00620120 H 7.73366644 10.24688550 -9.09019548 H 7.79000627 10.46728852 -7.30376933 C 8.02529155 9.78089882 -8.12870135 C 9.08669847 7.33109364 -8.98328755 H 9.32198154 6.64470705 -9.80821736 H 9.37830821 6.86510358 -8.02179205 O 9.45296187 9.58002446 -8.10579784 H 9.55933521 9.09717304 -10.13778601 C 9.81782043 8.65930913 -9.15384825 H 10.90600201 8.52325345 -9.08861544 4 Lattice="10.00468476 0.0 0.0 0.0 10.00468476 0.0 0.0 0.0 10.00468476" Properties=species:S:1:pos:R:3 dft_energy_ryd=-191.13444713 molecule_idx=716 crystal_idx=618 pbc="F F F" O 3.96129920 4.13385204 -5.51504598 O 5.08684912 5.25878112 -3.57915464 S 5.00019751 4.99972767 -5.00018600 O 5.95165417 5.60763917 -5.90561341 48 Lattice="48.35067552 0.0 0.0 0.0 48.35067552 0.0 0.0 0.0 48.35067552" Properties=species:S:1:pos:R:3 dft_energy_ryd=-667.55694237 molecule_idx=717 crystal_idx=619 pbc="F F F" H 18.08011966 24.38134430 23.72326536 H 18.25547403 24.70829305 21.30399121 C 19.05230476 24.34426461 23.22907055 C 19.14927771 24.53654124 21.90562384 O 19.97768997 24.90284159 25.33855259 C 20.22421863 24.12629795 24.16506808 O 20.24744969 23.81484944 19.90320941 H 20.30677623 23.04783743 24.41879506 C 20.45717777 24.52492965 21.14659281 H 20.76105585 25.56766724 20.92228430 H 20.81297250 24.85908304 25.86944783 H 20.92680699 24.11353976 19.27323924 H 21.22041148 22.80885272 22.15401821 H 21.47645374 25.63774745 23.30771337 C 21.49139096 24.53773151 23.40707011 C 21.51421008 23.86339950 22.02603291 O 22.56941387 24.60952852 26.23039771 N 22.80010462 24.13238665 23.96480889 C 22.98954647 23.91340545 21.61625401 C 23.22617590 24.18777822 25.26072964 H 23.26599801 23.19984255 20.83062805 H 23.29285456 24.91971210 21.28631193 C 23.69883500 23.62531315 22.94327203 S 24.00814226 21.74538296 23.14037335 S 24.33425729 21.74536874 25.20190269 C 24.64360397 23.62528368 25.39900051 H 25.04953660 24.91967628 27.05598523 H 25.07634468 23.19981346 27.51167376 C 25.11631710 24.18780505 23.08157913 C 25.35284028 23.91336413 26.72605439 N 25.54234458 24.13238157 24.37751276 O 25.77306570 24.60956618 22.11191674 C 26.82819927 23.86336285 26.31635636 C 26.85101477 24.53773373 24.93531930 H 26.86593394 25.63774909 25.03468147 H 27.12201561 22.80882534 26.18835067 H 27.41550858 24.11355749 29.06919199 H 27.52943610 24.85909005 22.47292428 H 27.58122977 25.56768482 27.42011054 C 27.88512418 24.52494392 27.19583576 H 28.03558171 23.04784263 23.92357363 O 28.09485054 23.81486293 28.43921529 C 28.11815305 24.12629421 24.17732469 O 28.36471143 24.90284298 23.00384535 C 29.19304745 24.53653838 26.43687395 C 29.29001019 24.34425080 25.11340673 H 30.08687406 24.70830026 27.03845989 H 30.26219039 24.38134330 24.61920630 25 Lattice="34.9330212 0.0 0.0 0.0 34.9330212 0.0 0.0 0.0 34.9330212" Properties=species:S:1:pos:R:3 dft_energy_ryd=-417.98531977 molecule_idx=718 crystal_idx=620 pbc="F F F" H 13.78408018 17.84289578 -13.97797557 C 14.54795767 17.32548843 -14.55018645 N 14.73880107 15.96400950 -14.49449713 N 15.37315330 17.98623655 -15.35787716 C 15.76075101 15.77761959 -15.31317316 H 15.94181122 18.85351889 -17.61956686 N 16.17046084 16.97864945 -15.84405067 H 16.21629485 14.82504840 -15.56095908 H 16.40055294 20.20942119 -19.37385908 C 16.85937539 18.28498480 -17.75837994 C 17.12465771 17.25257758 -16.84901101 H 17.14979840 19.36811543 -20.76677285 C 17.31497315 19.73121354 -19.74418808 C 17.70546971 18.60132607 -18.83112639 H 18.11471011 20.48150637 -19.81663255 C 18.30305993 16.50055197 -17.02457533 O 18.62114314 15.69396209 -14.86371833 N 18.74912057 15.45257380 -16.07324606 C 18.87049989 17.81110832 -18.96491414 C 19.15757479 16.77012491 -18.08481488 O 19.25055145 14.42781302 -16.55874211 O 19.52368003 18.71173918 -21.02785771 N 19.87084473 18.03969166 -20.04307099 H 20.06213223 16.18064855 -18.21336177 O 20.99528244 17.53591167 -19.89417942 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=719 crystal_idx=621 pbc="F F F" H 4.73036300 4.30238963 -5.26959723 O 5.08685554 4.93209513 -4.61834694 H 5.18278146 5.76551526 -5.11205585 15 Lattice="23.09232996 0.0 0.0 0.0 23.09232996 0.0 0.0 0.0 23.09232996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-102.48065724 molecule_idx=720 crystal_idx=621 pbc="F F F" H 9.34210216 9.88199142 -11.63235586 N 10.18613216 9.50077106 -12.06923391 H 10.22357163 8.50975559 -11.81950493 H 10.35403438 12.10505237 -11.35961091 H 11.13833094 11.85886693 -12.92725923 C 11.26313250 11.70489676 -11.84591154 C 11.37132726 10.20944765 -11.54807388 H 11.52695610 10.07126185 -10.45823107 H 11.52731039 14.27610160 -11.01312922 N 12.30375153 13.92997823 -11.58407295 H 12.26023775 9.79946199 -12.05591114 C 12.48258406 12.48276409 -11.35160891 H 12.67037904 12.22388529 -10.28941476 H 13.13547812 14.44244026 -11.28171038 H 13.36943728 12.15809017 -11.91873672 19 Lattice="26.8037154 0.0 0.0 0.0 26.8037154 0.0 0.0 0.0 26.8037154" Properties=species:S:1:pos:R:3 dft_energy_ryd=-363.56480567 molecule_idx=721 crystal_idx=622 pbc="F F F" O 10.63508224 12.28389243 -12.59986005 H 10.28229862 11.17396267 -14.61852634 O 10.89064533 14.73781524 -14.14357990 C 11.41114606 12.24570217 -13.54224420 O 11.18387040 11.55625484 -14.70042737 N 11.94157950 15.14744554 -13.63268686 O 12.11964657 16.37514545 -13.33880952 C 12.79754522 12.83418737 -13.50394198 C 13.01933773 14.22709336 -13.38281251 H 13.70917862 10.88037626 -13.51457132 C 13.86236671 11.95353906 -13.42427171 H 13.69874666 16.49000826 -13.02018872 C 14.33035733 14.72324316 -13.10777366 O 14.59948056 16.03146977 -12.94994697 C 15.16349591 12.45148227 -13.19090937 C 15.39642179 13.81387045 -13.02245168 O 16.16193469 11.51766499 -13.12679559 H 16.39697903 14.20523055 -12.83383835 H 17.01335874 11.96508791 -12.95983554 15 Lattice="27.65461608 0.0 0.0 0.0 27.65461608 0.0 0.0 0.0 27.65461608" Properties=species:S:1:pos:R:3 dft_energy_ryd=-228.34148276 molecule_idx=722 crystal_idx=623 pbc="F F F" H 10.77459802 12.68069730 -15.04660415 N 11.17346249 12.00727118 -14.37830829 H 11.37155472 11.16343125 -14.92784152 N 12.41311358 12.54666635 -13.96243628 H 12.56302419 12.52734599 -12.95809309 O 12.72953358 13.71373632 -15.91319011 C 13.07057658 13.48014119 -14.73734810 H 14.08302886 13.66462707 -11.95007699 C 14.19924490 14.17098783 -14.07704615 C 14.59607952 14.19957789 -12.74831298 S 15.23320771 15.15603128 -15.05370398 C 15.73436467 15.01707783 -12.52993335 C 16.18995211 15.59466905 -13.69906610 H 16.19342799 15.18116065 -11.55651098 H 17.03900882 16.26075662 -13.82570562 18 Lattice="25.73885916 0.0 0.0 0.0 25.73885916 0.0 0.0 0.0 25.73885916" Properties=species:S:1:pos:R:3 dft_energy_ryd=-251.11037775 molecule_idx=723 crystal_idx=624 pbc="F F F" O 10.45080569 14.03392618 -13.39409726 H 11.26062312 10.46100444 -11.17960217 H 11.79180811 15.65293615 -14.87197407 N 11.70385233 11.35355400 -11.37524794 O 11.80019750 10.95437564 -13.64239708 C 11.67083417 14.04910917 -13.59023868 H 11.89729778 12.00791371 -10.62438849 C 11.98318453 11.68752049 -12.66442631 N 12.32901849 14.95021474 -14.37568520 C 12.59363422 13.07684222 -12.85563785 H 13.32578436 14.82862452 -14.54322564 H 13.38513151 14.64735508 -11.80614060 N 13.43148631 13.61783300 -11.76754515 N 14.02429236 13.21988924 -13.09235922 H 14.48094143 11.31722912 -12.18023930 H 14.79490547 11.47893231 -13.94020815 C 14.83689845 11.99510391 -12.97164961 H 15.86909819 12.29743007 -12.75473140 42 Lattice="33.87033468 0.0 0.0 0.0 33.87033468 0.0 0.0 0.0 33.87033468" Properties=species:S:1:pos:R:3 dft_energy_ryd=-343.33087127 molecule_idx=724 crystal_idx=625 pbc="F F F" H 13.71991779 19.29974853 -16.01427075 H 13.95518958 17.62881347 -16.55969868 H 14.02136192 19.11281644 -18.49630823 C 14.46023257 18.59891065 -16.43408627 C 14.89009465 19.12568252 -17.81985550 H 15.20205408 20.17635563 -17.72284233 H 15.21696259 18.11983542 -14.48405778 H 15.26690222 13.18862140 -16.78897415 H 15.23778462 14.15431684 -18.94045668 H 15.37582891 14.92787710 -16.49337643 S 15.52267214 16.83377372 -19.23622713 C 15.63014456 18.43751941 -15.45302262 C 15.93102055 14.06180458 -16.89079167 H 15.92192375 20.59819543 -15.55926476 C 16.02331218 18.33212005 -18.42367195 C 16.18683897 14.28390365 -18.39796512 H 16.27203058 17.61465508 -15.80236396 C 16.49684020 19.70572820 -15.25651995 H 16.70261399 19.83219456 -14.18291595 C 16.75123246 15.64836496 -18.73581190 H 16.82595018 13.43883049 -15.05101780 H 16.86612459 13.49895502 -18.76870657 H 17.16580478 20.74156054 -17.76239963 C 17.18145244 13.81842928 -16.02102188 C 17.32240391 18.65996536 -18.27142512 H 17.50662058 15.96475894 -15.93147180 H 17.77780087 13.00171979 -16.46382507 C 17.80763256 19.88015343 -17.51572940 C 17.85793905 19.71031741 -15.98138451 C 18.05285445 15.97937407 -18.62121410 C 18.09017811 15.04630292 -15.76683286 H 18.39800884 18.77821694 -15.74571897 H 18.39713397 15.05791407 -14.71006986 H 18.46295777 20.53645816 -15.57480344 S 18.63010646 17.63516844 -18.90851861 H 18.81779820 20.13337845 -17.87249284 H 18.79811922 13.99303784 -18.38800996 C 19.11045448 15.01768228 -18.13743219 C 19.36743121 15.10867547 -16.61850394 H 19.89831629 16.04859647 -16.40179041 H 20.04110287 14.28284110 -16.33529364 H 20.05401274 15.20158770 -18.67501776 40 Lattice="33.54979824 0.0 0.0 0.0 33.54979824 0.0 0.0 0.0 33.54979824" Properties=species:S:1:pos:R:3 dft_energy_ryd=-413.38288564 molecule_idx=725 crystal_idx=626 pbc="F F F" N 12.52490350 16.90811301 -15.22935042 H 12.55234139 14.93660799 -14.58771666 H 12.74568877 18.86767454 -15.87287957 C 13.17987950 15.78510003 -14.87143661 C 13.28442630 17.96532444 -15.57416018 N 13.89395364 16.71171416 -18.78077468 H 13.93235433 14.85346867 -17.85321838 H 14.11359569 18.57134967 -19.68001907 C 14.53673944 15.70034810 -18.18508956 C 14.64619062 17.75833999 -19.18102003 C 14.57138431 15.66640523 -14.84436026 C 14.68082084 17.95570492 -15.56261118 H 15.04065004 14.72859568 -14.54602058 H 15.24433743 18.83982525 -15.86257100 C 15.35221380 16.78002773 -15.19298993 C 15.92475223 15.68471237 -17.92699817 C 16.03109899 17.80947828 -19.02913771 N 16.39307405 14.50224989 -17.27377355 H 16.59679279 18.65082235 -19.43123690 C 16.71713048 16.75267256 -18.40722599 C 16.82802605 16.75111225 -15.13310276 H 16.94903457 18.65074817 -14.11188065 N 17.15148746 14.50179318 -16.26754548 C 17.51450294 17.80977043 -14.51500794 C 17.62061749 15.68413727 -15.61492452 C 18.19290528 16.78293043 -18.34690232 H 18.30162694 18.84262118 -17.67682561 H 18.50339343 14.73154642 -18.99421228 C 18.86454671 17.95873897 -17.97901862 C 18.97329838 15.66950663 -18.69767051 C 18.90028388 17.76188257 -14.36964303 C 19.00947774 15.70201212 -15.36163753 H 19.43365782 18.57764963 -13.87615369 H 19.61400508 14.85560455 -15.69446206 N 19.65282838 16.71584579 -14.77089165 C 20.26103534 17.96948129 -17.97240284 C 20.36478971 15.78946767 -18.67596656 H 20.80025297 18.87209152 -17.67565762 H 20.99176672 14.94156458 -18.96270386 N 21.02014688 16.91297251 -18.32081205 45 Lattice="38.511842040000005 0.0 0.0 0.0 38.511842040000005 0.0 0.0 0.0 38.511842040000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-378.29410509 molecule_idx=726 crystal_idx=627 pbc="F F F" H 16.28757185 17.56840543 -18.29167523 H 16.38163054 16.09075738 -17.28944279 C 16.87060369 17.04774302 -17.52653661 H 16.89072808 17.67028476 -16.60968958 O 17.08990421 18.79850904 -20.07818381 H 17.11583273 19.50764032 -19.39652199 H 17.41602289 18.16191909 -22.42618949 O 17.92094179 19.81731277 -17.55539640 N 18.21764597 16.75137617 -18.04011980 H 18.29962943 17.25506402 -20.61014828 H 18.17161615 18.76305263 -23.92378510 H 18.18449595 21.01671240 -20.94991374 O 18.58075737 21.24949912 -20.07643745 C 18.39991637 18.20843187 -20.07395338 H 18.19507996 20.76213409 -17.47175089 H 18.48830590 15.18913718 -16.67555611 C 18.37100321 18.40567977 -22.90441194 C 18.94113525 17.86507922 -18.67259563 C 19.01395943 16.09739214 -17.00464277 N 19.05206146 19.47709403 -22.16393806 H 18.99184490 17.48658168 -22.97820068 H 19.17835042 16.73256467 -16.10516546 C 19.16398699 19.13248847 -17.82437974 C 19.45610199 19.08889706 -20.79375074 C 19.73248232 20.38938794 -20.00017569 H 19.61643306 18.81327843 -16.86734439 H 19.95926108 17.47160021 -18.84999916 H 19.88126580 20.23001131 -23.94446607 H 19.99398429 15.80586391 -17.41138313 C 20.13617215 20.10224427 -18.53965555 H 20.16396365 22.77182202 -19.28532238 N 20.22716074 21.33863403 -17.73245744 C 20.21147506 19.94279764 -22.93721715 H 20.59412062 20.90414036 -20.46317396 H 20.39829702 18.49486884 -20.82594444 H 20.49015156 20.34408730 -15.87296106 H 20.67220161 20.82079198 -22.46771898 C 20.80239864 22.48957180 -18.44115701 H 20.84519220 23.33266947 -17.73858535 H 21.01226206 22.04198017 -15.91951515 C 20.97820060 21.10607836 -16.49241878 H 20.98627503 19.15025035 -23.03359786 H 21.13219730 19.60437822 -18.60214280 H 21.83422317 22.29060755 -18.80332457 H 22.02146968 20.77949329 -16.69736747 24 Lattice="30.08295612 0.0 0.0 0.0 30.08295612 0.0 0.0 0.0 30.08295612" Properties=species:S:1:pos:R:3 dft_energy_ryd=-327.83653062 molecule_idx=727 crystal_idx=628 pbc="F F F" H 11.69554835 15.15905942 -14.74191155 H 12.05078449 15.46732166 -16.46013189 C 12.34995806 15.70700987 -15.42702367 H 12.26600197 16.78746455 -15.25332055 S 13.08677839 12.67533711 -15.00469863 H 13.69806719 16.95623486 -17.40135571 N 13.72104751 15.31107634 -15.13699967 C 14.06940646 14.00611751 -14.81500356 H 14.43675525 15.35246899 -17.72683787 C 14.56830278 16.31595847 -17.20849331 N 14.72469254 16.09798156 -15.76766062 N 15.34213997 13.98700142 -14.28027546 H 15.47557493 16.82096526 -17.55709798 H 15.64208841 11.98850820 -14.73250109 C 15.94845469 16.14092790 -15.13317584 N 15.94615457 15.25834125 -14.05983877 C 16.25774153 12.85939629 -14.48169703 H 16.58815940 14.78927096 -12.13965557 H 16.81465919 12.65748241 -13.55814841 C 16.98291916 15.28453179 -13.03600205 H 16.96122707 13.08397000 -15.29988047 S 17.21665527 17.13474439 -15.55411508 H 17.21097589 16.33420089 -12.82361181 H 17.91078227 14.78950437 -13.36543875 19 Lattice="26.45322624 0.0 0.0 0.0 26.45322624 0.0 0.0 0.0 26.45322624" Properties=species:S:1:pos:R:3 dft_energy_ryd=-365.49238594 molecule_idx=728 crystal_idx=629 pbc="F F F" O 11.02784804 14.54741396 -12.47446010 H 11.12516187 12.26210609 -11.08880880 H 12.15309989 13.98034747 -14.95927006 C 12.21801376 12.15270440 -11.03516580 H 12.47900985 11.10018252 -10.86822723 H 12.56895601 12.75128084 -10.18049910 S 12.46670715 14.37815956 -12.63539991 H 12.71059710 15.64262925 -14.58302657 C 12.84587004 12.64611738 -12.30577734 C 12.87422747 14.57417154 -14.38308514 O 13.39936379 15.18550471 -11.85344221 C 13.61579282 11.89767075 -13.10926515 O 13.68763319 11.82068377 -15.72897854 H 13.81450357 10.84873089 -12.87170731 C 14.31873745 14.15515191 -14.63802323 S 14.45651645 12.35402813 -14.60834754 H 14.66075849 14.44323231 -15.64216726 H 15.00371308 14.55349489 -13.87857662 O 15.85721445 11.99011411 -14.43949665 18 Lattice="28.47429396 0.0 0.0 0.0 28.47429396 0.0 0.0 0.0 28.47429396" Properties=species:S:1:pos:R:3 dft_energy_ryd=-217.69703987 molecule_idx=729 crystal_idx=630 pbc="F F F" H 12.66440046 13.38695358 -16.76029509 H 12.71824340 11.35080209 -13.87422702 H 12.95929479 11.13460118 -15.63925130 C 13.21953761 13.78740109 -15.91460396 C 13.39883237 11.53276600 -14.71719022 N 13.57077393 15.05637037 -15.75996817 N 13.62999706 12.96196476 -14.88001085 C 14.25115112 15.06120370 -14.54843287 C 14.29992740 13.77594790 -13.98338975 H 14.37806577 17.63724822 -15.05688698 H 14.35144434 11.02844985 -14.51064523 N 14.87781762 13.42057428 -12.81944578 C 14.87850062 16.08633464 -13.80549846 N 14.93196021 17.37206315 -14.25062100 H 15.27955190 18.08458032 -13.61896779 C 15.43348165 14.48877514 -12.21330721 N 15.46523880 15.77636658 -12.62506088 H 15.92735682 14.29317308 -11.25777341 16 Lattice="22.16591244 0.0 0.0 0.0 22.16591244 0.0 0.0 0.0 22.16591244" Properties=species:S:1:pos:R:3 dft_energy_ryd=-161.02826787 molecule_idx=730 crystal_idx=631 pbc="F F F" H 8.99399586 9.66761473 -11.79028671 O 9.62306088 10.29923970 -9.36465901 C 9.90513526 10.26557100 -11.75853447 H 10.10059912 10.53697002 -8.54492349 H 10.05661098 10.58651369 -13.85082477 C 10.48975356 10.76344054 -12.86598941 C 10.58389459 10.42475521 -10.42336732 H 10.61450530 12.56838264 -10.22226243 H 11.34301475 9.60704301 -10.34000628 C 11.34995178 11.74910242 -10.33115751 C 11.73884299 11.52610793 -12.76668002 O 12.11360030 11.79677770 -9.10091373 C 12.17639993 11.98210860 -11.57441210 H 12.28957625 11.75322194 -13.68031516 H 12.85746678 11.17191499 -9.20275591 H 13.06813657 12.60578090 -11.48745662 19 Lattice="28.066333680000003 0.0 0.0 0.0 28.066333680000003 0.0 0.0 0.0 28.066333680000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-280.56249175 molecule_idx=731 crystal_idx=632 pbc="F F F" O 12.51172286 16.64491388 -14.05680486 H 12.62322440 15.72480311 -11.71610531 H 12.91497586 16.57598112 -16.15596773 C 13.08679621 15.57942045 -13.72916924 N 13.09268746 15.13767074 -12.40225291 N 13.53464392 15.95776557 -16.69042229 H 13.39846394 15.89102581 -17.69315940 N 13.65303744 14.00284064 -11.88322872 C 13.79061796 14.68061045 -14.61048298 C 13.94859254 14.86157416 -15.98378327 C 14.27877131 13.18642375 -12.70023859 C 14.38330502 13.46721417 -14.11819260 H 14.51294835 11.05042418 -12.62305999 H 14.65052364 11.87876516 -11.04205202 S 14.82838304 13.51966278 -16.65691441 C 14.88995613 11.94856145 -12.10975741 C 14.98291014 12.72669775 -15.11708941 H 15.50604388 11.77876687 -15.05140681 H 15.98477346 11.95925538 -12.23228939 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=732 crystal_idx=633 pbc="F F F" H 4.66067676 4.54492097 -4.44345531 O 4.92883206 4.80922291 -5.34110592 H 5.41049118 5.64585613 -5.21543877 17 Lattice="22.8834018 0.0 0.0 0.0 22.8834018 0.0 0.0 0.0 22.8834018" Properties=species:S:1:pos:R:3 dft_energy_ryd=-152.24284014 molecule_idx=733 crystal_idx=633 pbc="F F F" H 9.18709758 10.54708448 -9.86927182 H 9.21959270 12.32692493 -9.77350786 H 9.41687482 11.38659507 -12.17213271 C 9.77984772 11.41068031 -9.52894014 H 9.88834139 11.35167596 -8.44034867 C 10.43011941 11.44852601 -12.58485980 H 10.51817063 12.37329180 -13.17393070 H 10.59721085 10.58648275 -13.24712422 C 11.14289409 11.42109990 -10.13098186 N 11.39183658 11.44257996 -11.49041840 N 12.28903587 11.41788707 -9.46548312 C 12.76839557 11.45219322 -11.60179402 H 13.19676950 10.62028500 -13.53919551 H 13.29033003 12.39416437 -13.46854638 N 13.31876956 11.43745192 -10.39682910 C 13.49059883 11.47006532 -12.90345963 H 14.56629320 11.40519024 -12.70535432 12 Lattice="23.65031844 0.0 0.0 0.0 23.65031844 0.0 0.0 0.0 23.65031844" Properties=species:S:1:pos:R:3 dft_energy_ryd=-242.52255449 molecule_idx=734 crystal_idx=634 pbc="F F F" H 9.52297073 10.39996438 -12.03610100 H 9.46314871 10.28861005 -13.84181737 C 10.11383873 10.34988107 -12.96049695 H 10.77742226 9.47667927 -12.90567937 S 11.08879322 11.85704903 -13.15019897 S 11.89462775 10.73883664 -10.44822555 C 11.97366367 11.85581093 -11.66041699 C 12.88249733 13.09396976 -11.63724467 O 12.95726152 13.83228405 -12.63198287 H 13.46473352 12.60857306 -9.72605920 N 13.55471759 13.29234647 -10.47616169 H 14.18417130 14.08384156 -10.40346167 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=735 crystal_idx=635 pbc="F F F" O 4.63249284 4.95231233 -5.14310275 H 4.93849578 5.60978697 -4.49361665 H 5.42901137 4.43790071 -5.36328062 14 Lattice="23.26543128 0.0 0.0 0.0 23.26543128 0.0 0.0 0.0 23.26543128" Properties=species:S:1:pos:R:3 dft_energy_ryd=-273.3492106 molecule_idx=736 crystal_idx=635 pbc="F F F" O 8.78741834 12.34476489 -12.58566831 H 9.46738563 10.59358185 -10.90070575 C 9.94159092 12.09835843 -12.23098452 N 10.25106431 11.11455320 -11.28681295 H 10.89105063 13.48229205 -13.41618381 N 11.06865629 12.75679568 -12.72283252 C 11.53510321 10.81196427 -10.87575797 O 11.59975580 9.81051363 -9.95835519 C 12.41092154 12.51925310 -12.37123543 H 12.54396359 9.66458160 -9.74195135 C 12.60610018 11.48594490 -11.38552134 O 13.35660428 13.15402726 -12.87841787 O 13.88827976 11.18338537 -10.97576535 H 14.46777549 11.79565364 -11.48547749 14 Lattice="17.11792656 0.0 0.0 0.0 17.11792656 0.0 0.0 0.0 17.11792656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.29345728 molecule_idx=737 crystal_idx=636 pbc="F F F" H 6.43863199 8.21524580 -7.45691981 H 6.71450278 8.59613063 -9.19544097 C 7.20410636 8.42157149 -8.21743744 H 7.41645172 10.55188413 -7.83093062 C 8.03575047 9.64450408 -7.84247611 O 8.03469096 7.24556634 -8.29737995 H 8.48945058 9.49543180 -6.84317965 H 8.62252633 7.61655437 -10.26880249 O 9.07730654 9.86642211 -8.81460317 C 9.07623937 7.46748835 -9.26951256 H 9.69553545 6.56011136 -9.28105641 C 9.90788821 8.69041606 -8.89455299 H 10.39749765 8.51585228 -7.91655350 H 10.67334851 8.89674813 -9.65508125 28 Lattice="34.918203600000005 0.0 0.0 0.0 34.918203600000005 0.0 0.0 0.0 34.918203600000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-852.07246811 molecule_idx=738 crystal_idx=636 pbc="F F F" O 14.24796004 14.40816273 -17.89295378 O 14.28933228 17.22186835 -18.24948043 O 14.15461053 17.72354353 -16.10341888 N 14.56264976 17.08822619 -17.06378371 O 15.11671848 14.18808086 -15.25131248 N 15.39177668 14.83991130 -17.84094222 N 15.45911497 15.35995853 -15.34512520 O 15.71421843 16.15680365 -14.44605368 C 15.64312001 15.96286534 -16.77928670 O 16.36973615 14.50444739 -18.50755216 O 16.56750090 20.05078198 -19.14126585 C 17.04237815 16.54056852 -16.89005181 N 17.17221937 17.70828319 -17.53081872 N 17.46958802 20.35726537 -18.37154053 O 17.51535314 21.27858927 -17.57023114 N 18.01943012 15.81016208 -16.34690533 C 18.45127627 18.10190359 -17.64736259 C 18.71144954 19.37554141 -18.43663723 O 18.93793577 20.02287337 -20.70770885 N 18.92504413 19.05690648 -19.95756211 O 19.07719966 17.86812926 -20.23155670 C 19.24974985 16.34330211 -16.50896349 N 19.53080356 17.47925923 -17.17566924 O 19.95311094 20.34528218 -16.70071827 H 19.96142095 14.91364834 -15.50450111 N 20.00262659 20.07219549 -17.89524916 O 20.29568093 15.71258291 -15.96714655 O 20.91865471 20.25951715 -18.68686199 19 Lattice="31.3416054 0.0 0.0 0.0 31.3416054 0.0 0.0 0.0 31.3416054" Properties=species:S:1:pos:R:3 dft_energy_ryd=-228.75691893 molecule_idx=739 crystal_idx=637 pbc="F F F" H 12.36977067 18.08389632 -14.61862578 C 13.37341835 18.53020989 -14.67848383 H 13.79321329 18.64717893 -13.66934326 H 13.33489558 19.49709711 -15.19379351 O 14.24256410 17.69818310 -15.47968500 N 14.56657168 16.56494589 -14.73693645 H 15.36076416 16.80310336 -17.28108057 C 15.36947538 15.74482769 -15.39620055 H 15.24057681 14.58892559 -13.61224377 C 15.81044195 15.96103655 -16.76068158 C 15.74988264 14.60577036 -14.57889771 C 16.63393706 13.60759963 -14.81875784 H 16.77675863 12.85591213 -14.04239402 C 16.71609929 15.24756340 -17.47360662 H 16.92700528 15.57161449 -18.49335828 C 17.51072037 13.34399142 -15.96663823 N 17.46805143 14.14005818 -17.12338663 O 18.31768991 12.39959302 -15.95099476 H 18.13158547 13.80191500 -17.81831365 41 Lattice="36.7698744 0.0 0.0 0.0 36.7698744 0.0 0.0 0.0 36.7698744" Properties=species:S:1:pos:R:3 dft_energy_ryd=-447.75266646 molecule_idx=740 crystal_idx=638 pbc="F F F" H 14.62726867 18.50818023 21.00564245 H 15.20455032 20.30869761 19.69978844 H 15.25096047 16.22695537 21.70555567 H 15.38700604 16.62826256 19.21355187 H 15.59544756 18.56356669 22.50606208 C 15.63523638 18.33893288 21.42723397 O 15.94221877 16.78790013 17.26472274 H 15.97978810 18.94982517 18.82549771 C 16.03102544 16.85996755 21.25163067 C 16.15302805 19.75549932 19.55912566 N 16.18922724 16.52026664 19.84960895 O 16.58612875 19.22633094 20.83080980 H 16.73283102 21.35735848 18.25718476 H 16.97463342 16.66450316 21.77583188 C 17.13370125 16.71299923 17.66630102 C 17.19760290 20.71618081 19.03304356 C 17.35769042 16.55433576 19.17191364 H 17.54635837 21.36994107 19.85677931 H 18.09999628 17.00212056 15.76845773 O 18.30169667 19.99598941 18.47321602 C 18.27886970 16.82444901 16.82734681 C 18.62375472 16.48260064 19.70994188 H 18.80320899 16.38825333 20.77955317 H 18.86888168 21.58053754 17.22973201 C 19.29955332 20.90517782 17.99553422 C 19.54487138 16.78628408 17.37002466 H 19.67087437 21.52876302 18.83326037 C 19.76968667 16.58649658 18.87055464 H 19.95818093 17.29275510 14.80349965 O 20.12219255 19.71693663 16.06269210 C 20.46408814 20.14385705 17.39777354 N 20.71389406 16.92921711 16.71184530 H 20.71672280 19.28166006 18.03901466 C 20.87433942 17.47662703 15.37901411 O 20.95993555 16.56427600 19.27969365 C 21.16989491 18.98679640 15.41557759 H 21.24937071 19.35473837 14.37888938 H 21.34187632 20.81690701 17.35155065 H 21.51692539 16.89259734 17.35470492 H 21.70526333 16.96368900 14.86807547 H 22.13828459 19.16663284 15.91682882 41 Lattice="36.7698744 0.0 0.0 0.0 36.7698744 0.0 0.0 0.0 36.7698744" Properties=species:S:1:pos:R:3 dft_energy_ryd=-447.75266646 molecule_idx=741 crystal_idx=638 pbc="F F F" H 14.62726867 18.21733200 -15.76332803 H 15.20455032 16.43754821 -17.09730224 H 15.25096047 20.48728167 -15.02766924 H 15.38700604 20.12516669 -17.52566906 H 15.59544756 18.13838481 -14.26396348 C 15.63523638 18.37993640 -15.33913010 O 15.94221877 19.99615969 -19.47676525 H 15.97978810 17.80998577 -17.95014087 C 16.03102544 19.86147753 -15.49148116 C 16.15302805 16.99288769 -17.22925841 N 16.18922724 20.22315853 -16.88799413 O 16.58612875 17.50201604 -15.94941934 H 16.73283102 15.41167615 -18.55619960 H 16.97463342 20.04868401 -14.96427440 C 17.13370125 20.06474363 -19.07406002 C 17.19760290 16.04058805 -17.77036533 C 17.35769042 20.19973839 -17.56614097 H 17.54635837 15.37396977 -16.95700003 H 18.09999628 19.80546800 -20.97621050 O 18.30169667 16.76948400 -18.31881154 C 18.27886970 19.96648532 -19.91466131 C 18.62375472 20.26301368 -17.02705233 H 18.80320899 20.34054863 -15.95609106 H 18.86888168 15.20466314 -19.58703114 C 19.29955332 15.86791085 -18.81071532 C 19.54487138 19.99612153 -19.37145094 H 19.67087437 15.23124415 -17.98288736 C 19.76968667 20.17231508 -17.86796795 H 19.95818093 19.53002621 -21.94561462 O 20.12219255 17.08636521 -20.72465490 C 20.46408814 16.63852691 -19.39644394 N 20.71389406 19.86354436 -20.03179419 H 20.71672280 17.49054536 -18.74173913 C 20.87433942 19.33713718 -21.37305930 O 20.95993555 20.18810644 -17.45853039 C 21.16989491 17.82657980 -21.36022104 H 21.24937071 17.47496681 -22.40256073 H 21.34187632 15.96628602 -19.45323294 H 21.51692539 19.89006202 -19.38843868 H 21.70526333 19.85803740 -21.87587802 H 22.13828459 17.63889223 -20.86185639 28 Lattice="35.609391720000005 0.0 0.0 0.0 35.609391720000005 0.0 0.0 0.0 35.609391720000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-460.96368992 molecule_idx=742 crystal_idx=639 pbc="F F F" H 12.95082312 21.46737796 -19.25733902 C 13.83833216 20.92670063 -18.94140816 N 13.99670512 19.57542671 -19.13677545 N 14.84646704 21.54880394 -18.32643654 C 15.19907870 19.36076725 -18.60655299 N 15.72257628 20.52255180 -18.11132013 S 15.99213110 17.80341959 -18.62352018 H 16.74059969 15.56767406 -18.03148302 O 17.23552208 21.65471599 -16.37548080 C 17.29789027 18.08830197 -17.42641677 S 17.33975401 20.71197460 -17.45553503 N 17.58808848 19.24208155 -16.86413967 C 17.75119854 15.63350255 -17.60941378 H 17.79835598 14.93135764 -16.76039758 N 17.98959662 16.97937177 -17.06816789 O 18.19290013 20.96983709 -18.59628901 H 18.66260118 14.26358565 -19.01752513 H 18.75001341 15.97299353 -19.49319449 C 18.83589060 15.28203752 -18.63981425 H 19.27705330 16.36964207 -15.54203452 C 19.28689708 17.09722132 -16.36947944 H 19.36899916 18.10566113 -15.95446657 C 20.23025415 15.40058769 -18.00101976 H 20.33788208 14.61993576 -17.22874143 C 20.42476924 16.78150073 -17.35305307 H 20.43935472 17.56378520 -18.12808296 H 21.01088240 15.21843688 -18.75334680 H 21.38417998 16.82954403 -16.81736203 28 Lattice="34.81437456 0.0 0.0 0.0 34.81437456 0.0 0.0 0.0 34.81437456" Properties=species:S:1:pos:R:3 dft_energy_ryd=-384.87500125 molecule_idx=743 crystal_idx=640 pbc="F F F" H 14.69545435 18.93102577 -18.65345231 H 15.09761075 19.15407203 -16.93730428 C 15.51868192 18.90211897 -17.92193312 O 15.65025469 17.10116177 -20.15712892 O 15.92145122 21.22333864 -18.26552445 H 16.01869433 16.83400526 -15.93765088 N 16.07745648 17.57703129 -17.90854352 C 16.17914620 16.83044044 -19.07801303 C 16.51840604 19.98680482 -18.33568294 H 16.58938911 21.87060850 -18.58009241 C 16.74214466 16.96115547 -16.76492158 H 16.79637641 14.87996330 -19.34378553 H 16.79430101 14.71321484 -16.92490923 N 16.96194827 15.71111329 -18.78547960 H 17.13063706 18.60039221 -14.60744829 C 17.27243775 15.60570135 -17.36283505 O 17.66910759 19.81183272 -18.69425658 H 17.70318329 19.68469740 -15.92005917 C 17.90404020 18.74616909 -15.38215518 N 17.93797845 17.61112739 -16.28181426 N 18.68446410 15.63295315 -17.03614552 H 18.89060636 18.82005443 -14.90668326 C 19.08096118 16.83263744 -16.45081043 H 19.39093216 13.67840274 -17.38840139 C 19.63487298 14.72191913 -17.64403751 H 19.64576665 14.83444067 -18.74090987 O 20.22594420 17.13308174 -16.10219336 H 20.62732342 14.97010706 -17.24739941 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=744 crystal_idx=640 pbc="F F F" H 4.46966861 5.48300476 -5.34278570 O 4.80164323 4.83194650 -4.69962252 H 5.72868815 4.68504874 -4.95759179 27 Lattice="34.39117332 0.0 0.0 0.0 34.39117332 0.0 0.0 0.0 34.39117332" Properties=species:S:1:pos:R:3 dft_energy_ryd=-248.92653216 molecule_idx=745 crystal_idx=641 pbc="F F F" H 15.40348134 16.92509558 -13.12037521 H 15.53618220 16.31585741 -15.52954856 C 16.13095013 17.41933603 -13.76423728 H 15.95218762 14.53256836 -17.11347300 C 16.20878462 17.06385611 -15.11431522 H 16.69380702 18.86019594 -21.12114295 H 16.89446431 18.69544404 -12.19629878 C 16.96199722 18.41901874 -13.24807915 C 17.13387158 17.71099962 -15.94442549 C 17.00134894 14.85433338 -17.19940623 N 17.22256142 17.37841027 -17.32560606 C 17.13119188 16.15379115 -17.92514144 N 17.44902708 18.39570878 -18.23321344 C 17.27358425 16.39176511 -19.30071893 H 17.13579831 14.32799468 -19.95898812 C 17.46948430 17.80549886 -19.42774657 C 17.25787129 15.37625745 -20.33505850 H 17.53919976 14.07333374 -17.75159739 C 17.66620843 18.60020636 -20.67583838 O 17.36708424 15.58893149 -21.55063384 H 17.41719925 14.92154099 -16.18635175 H 18.20793142 18.00767348 -21.42185568 C 17.86937667 19.07372700 -14.09090811 C 17.95897864 18.72567989 -15.43912786 H 18.20290197 19.53042681 -20.45154732 H 18.51146974 19.86195468 -13.69748924 H 18.64359574 19.23093337 -16.11741497 12 Lattice="21.9520098 0.0 0.0 0.0 21.9520098 0.0 0.0 0.0 21.9520098" Properties=species:S:1:pos:R:3 dft_energy_ryd=-186.57456339 molecule_idx=746 crystal_idx=642 pbc="F F F" O 8.33505849 11.11430635 -10.64196912 H 8.70486414 12.81633839 -9.12910374 O 9.61010070 12.58070934 -9.42536851 C 9.43800791 11.56443546 -10.33456866 H 10.13910963 9.41648511 -12.20664337 C 10.69443316 11.06841177 -10.89109995 C 10.91626811 10.03251529 -11.76852382 O 11.89969592 11.64951823 -10.52930415 C 12.32564396 9.95613027 -11.96315110 H 12.87017978 9.25113318 -12.58266631 C 12.87251673 10.95440597 -11.19665168 H 13.88901104 11.29050026 -11.02583907 16 Lattice="23.202773999999998 0.0 0.0 0.0 23.202773999999998 0.0 0.0 0.0 23.202773999999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-195.72487131 molecule_idx=747 crystal_idx=643 pbc="F F F" H 10.06614585 10.29518086 -14.37844541 H 10.27005047 11.40647816 -9.43300713 H 10.39932083 10.46498153 -12.08821017 H 10.74794968 11.95094319 -14.55967919 N 10.91478650 10.90518149 -10.05285279 C 10.90851870 10.95247391 -14.12812167 N 11.00025912 11.03501394 -12.68031056 H 11.45593907 10.24233924 -9.48597669 N 11.79201052 11.83487419 -10.65876054 H 11.83670346 10.55063497 -14.56258096 C 11.86579286 11.86510254 -12.03991123 H 12.39667244 12.49941291 -8.78451991 H 12.58215735 13.71321608 -10.09907627 C 12.68359171 12.65190653 -9.83292371 S 12.94895857 12.87049434 -12.84234965 H 13.73750828 12.36813163 -9.97963957 20 Lattice="29.13727572 0.0 0.0 0.0 29.13727572 0.0 0.0 0.0 29.13727572" Properties=species:S:1:pos:R:3 dft_energy_ryd=-322.09623837 molecule_idx=748 crystal_idx=644 pbc="F F F" O 11.12372335 13.38832180 -15.03968189 H 11.40741641 15.84579976 -16.60267402 H 11.70107598 16.13874321 -14.83992035 C 12.11258570 15.73112945 -15.77038235 S 12.34001330 13.97428856 -15.54529299 O 13.05763574 13.43389663 -16.68218776 H 13.08401783 16.17604752 -16.01722082 N 13.05121551 14.23041331 -12.93942283 N 13.48269718 13.96902129 -14.25087372 N 14.08678485 14.48685812 -12.21376256 C 14.85785373 14.13672799 -14.33319183 C 15.23180937 14.44830454 -13.00733047 H 15.48709287 13.80610242 -16.38787223 C 15.79212155 14.05180977 -15.37370398 C 16.57396799 14.68071034 -12.66929273 H 16.85625118 14.92014525 -11.64418996 C 17.12028762 14.29372315 -15.02559249 C 17.50814149 14.59656258 -13.69708616 H 17.88474221 14.24810944 -15.80203522 H 18.56242194 14.76514067 -13.48014143 14 Lattice="22.95690768 0.0 0.0 0.0 22.95690768 0.0 0.0 0.0 22.95690768" Properties=species:S:1:pos:R:3 dft_energy_ryd=-198.82613521 molecule_idx=749 crystal_idx=645 pbc="F F F" O 10.01417243 9.00606848 -12.98138988 N 10.32991624 9.46064886 -11.86854691 N 10.62729992 10.81571991 -11.81921455 H 10.95112033 13.36880495 -11.05858872 O 10.36253727 8.83539460 -10.79550196 C 11.42742358 11.29518356 -10.69136448 H 10.82708214 11.25328449 -9.77376972 C 11.84801129 12.73636048 -11.00233819 H 12.46231066 13.10504241 -10.16142268 H 12.31178785 10.65043068 -10.54033531 H 10.94233943 11.14913985 -12.73645803 N 12.51830060 12.79362317 -12.31667322 H 12.56500131 13.75287670 -12.66277105 H 13.47585316 12.44057811 -12.25478142 40 Lattice="31.33731888 0.0 0.0 0.0 31.33731888 0.0 0.0 0.0 31.33731888" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.3419403 molecule_idx=750 crystal_idx=646 pbc="F F F" H 13.01047267 16.34561620 -13.68490388 H 13.10690300 14.82807287 -15.37856131 H 13.56252469 15.08511977 -17.60576151 H 13.67297228 17.47913957 -18.10945751 C 14.02476954 15.92585372 -13.74766613 C 14.12800508 15.05391859 -15.03401215 H 14.16690109 15.30377193 -12.85481448 H 14.22829635 13.21623420 -13.96444326 C 14.53974526 15.57499274 -17.48869626 H 14.55066621 17.93614933 -14.31832193 C 14.60378980 16.91448992 -18.25349936 H 14.63585160 13.04304437 -15.66727854 N 14.68030028 15.94738585 -16.06327465 H 14.72980462 16.71869227 -19.33033627 C 14.80825994 13.67842447 -14.78332858 C 15.02421693 17.10250923 -13.78318299 H 15.24848121 17.45397974 -12.76442970 H 15.46705980 14.33893421 -19.02049492 H 15.48669004 18.44423597 -16.94832824 C 15.69035847 14.67125500 -17.99605108 H 15.77522264 13.77979811 -17.36252093 C 15.82040095 17.70249524 -17.68707964 H 16.04384209 14.58653211 -12.49709388 N 16.12012298 16.09924443 -15.79458571 C 16.30661982 13.58653945 -14.41669433 C 16.35005847 16.78452364 -14.49809723 H 16.36062044 18.23393152 -18.48408882 H 16.48275323 12.54110194 -14.10945171 C 16.75465807 16.68361086 -16.99459916 C 16.81518116 14.50058340 -13.27704593 H 16.86068618 17.75065107 -14.67845631 H 16.91232041 13.76879370 -15.31409689 C 17.00642126 15.49899517 -17.94704746 H 17.27942394 15.87475552 -18.94610472 C 17.31480212 15.90207065 -13.68634251 H 17.61991156 16.45156862 -12.77903240 H 17.66750461 13.99508986 -12.79517493 H 17.69621205 17.15080395 -16.67306420 H 17.83628718 14.88434508 -17.57224446 H 18.22155521 15.77341892 -14.30100926 8 Lattice="15.4595196 0.0 0.0 0.0 15.4595196 0.0 0.0 0.0 15.4595196" Properties=species:S:1:pos:R:3 dft_energy_ryd=-110.85422743 molecule_idx=751 crystal_idx=647 pbc="F F F" H 6.52513378 8.63071912 -5.96415634 O 6.77252935 7.81103574 -6.44372400 H 7.18356726 6.53871438 -8.74108739 C 7.59961583 8.21331043 -7.47029632 C 8.05518214 7.04316530 -8.30195438 O 7.89844262 9.38628653 -7.64827139 H 8.72467010 7.39507614 -9.09186798 H 8.56830592 6.30913930 -7.66608918 32 Lattice="29.04683544 0.0 0.0 0.0 29.04683544 0.0 0.0 0.0 29.04683544" Properties=species:S:1:pos:R:3 dft_energy_ryd=-221.0034504 molecule_idx=752 crystal_idx=648 pbc="F F F" H 11.97700226 16.86716173 -16.27469965 O 12.66263847 16.33121792 -16.71306383 H 12.70048855 16.69853545 -14.07662634 H 12.97507433 15.00225583 -14.44105021 H 13.21299979 13.49181585 -13.04229449 C 13.46682614 15.98148589 -14.42038397 H 13.46618490 13.29167699 -15.07602754 H 13.59195703 13.96467691 -17.39320316 H 13.72998885 15.45147410 -11.55287561 C 13.84127068 16.35647685 -15.86427245 H 13.96824883 13.10479342 -11.50917982 C 14.15827984 13.57405545 -12.48670110 H 14.25697155 17.38449804 -15.85652162 H 14.25004748 12.02802179 -15.98955706 C 14.39335779 13.05169790 -15.60958042 C 14.51130673 15.05119461 -12.22006188 C 14.53303033 13.99314694 -16.82428051 C 14.65097786 15.99264015 -13.43476060 H 14.79429171 17.01631644 -13.05478231 H 14.78738396 11.65985285 -13.18780813 C 14.88606734 15.47029104 -16.55763286 H 15.07609225 15.93954359 -17.53516721 C 15.20308323 12.68785613 -13.18006137 H 15.31435103 13.59286514 -17.49146554 H 15.45238274 15.07966562 -11.65113660 H 15.57815349 15.75266714 -13.96831057 C 15.57751127 13.06286368 -14.62395249 H 15.83133528 15.55252718 -16.00205105 H 16.06926847 14.04207520 -14.60329330 H 16.34384916 12.34580449 -14.96771386 O 16.38162262 12.71316935 -12.33123452 H 17.06739158 12.17711208 -12.76968547 18 Lattice="26.224770600000003 0.0 0.0 0.0 26.224770600000003 0.0 0.0 0.0 26.224770600000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.0221109 molecule_idx=753 crystal_idx=649 pbc="F F F" H 9.87923268 13.55398248 -14.63243310 S 9.97130618 14.93820995 -12.59815750 C 10.45446802 13.73541478 -13.73007921 C 11.32875306 14.62314672 -11.58831960 H 11.48848277 15.18830531 -10.67512416 C 11.60135978 13.07939278 -13.32927949 C 12.10879605 13.59445096 -12.07924474 S 12.24112455 11.69903016 -14.21509526 S 13.45752425 12.93450435 -11.16096448 H 13.93176785 13.25271017 -14.95321088 C 13.96138128 12.22027377 -14.57547413 H 14.25185682 11.57008799 -15.41362345 C 14.86475903 13.11431744 -12.32030766 H 14.84016144 14.13533416 -12.72804800 H 14.91758580 11.06201079 -13.01498030 C 14.97769165 12.07502227 -13.43928557 H 15.74401091 13.04073413 -11.66359044 H 15.98254816 12.18588212 -13.88559231 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=754 crystal_idx=650 pbc="F F F" O 4.68145622 4.79835198 -5.12522761 H 4.90761832 5.04794359 -4.21182867 H 5.41092547 5.15370443 -5.66294373 26 Lattice="28.346545080000002 0.0 0.0 0.0 28.346545080000002 0.0 0.0 0.0 28.346545080000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-304.58948788 molecule_idx=755 crystal_idx=650 pbc="F F F" H 11.32363680 15.78784161 -12.34243766 O 12.08110199 15.22350282 -12.10085965 O 12.23432137 14.57409352 -14.30295841 H 12.37038415 14.17208431 -16.29382417 C 12.94250126 15.18709614 -13.20736346 C 12.99873708 14.62393898 -15.51530943 H 13.17660892 12.45335838 -13.02535689 H 13.21500748 15.67742462 -15.78578887 H 13.25805168 16.21037360 -13.51354170 H 13.30072330 13.11015235 -11.36402728 C 13.82630586 12.97923532 -12.31660442 O 14.02426621 12.45122109 -15.35900017 C 14.19911889 14.35890114 -12.86090823 C 14.32791101 13.85808981 -15.42183573 H 14.64872006 13.81366513 -17.56811745 H 14.73686232 12.38687936 -12.15301287 H 14.80403674 12.02349173 -14.95037662 O 14.92569717 15.12341861 -11.86938736 C 15.06378397 14.32316493 -14.14352781 C 15.18234995 14.14348516 -16.66649909 H 15.40875130 15.35889017 -14.30742914 H 15.41457678 15.21501157 -16.75740497 H 15.75080454 14.62724136 -11.70661247 H 16.12450008 13.57689799 -16.61579899 O 16.20749478 13.47222095 -13.86420865 H 16.92747184 13.74204493 -14.46153399 40 Lattice="37.24848288 0.0 0.0 0.0 37.24848288 0.0 0.0 0.0 37.24848288" Properties=species:S:1:pos:R:3 dft_energy_ryd=-346.72199727 molecule_idx=756 crystal_idx=651 pbc="F F F" H 15.76180881 18.90656888 -16.73508627 H 16.61375733 18.69549649 -15.18699438 H 16.70056272 20.50175888 -18.50145003 C 16.75806434 18.86923706 -16.26564046 H 16.77230921 18.01521103 -18.88412194 H 16.90482121 21.03073102 -16.06925294 H 17.05994527 16.76457037 -16.73132806 C 17.49645280 20.20369455 -16.49090825 C 17.58351961 17.72174035 -16.87955873 C 17.67913346 20.44566677 -18.00181799 C 17.75634973 17.96350084 -18.39172477 H 18.01267431 14.49981126 -21.12408494 H 18.18731556 21.40466631 -18.17892005 N 18.26329310 20.66713034 -20.69733314 H 18.29690141 17.12212338 -18.84257183 H 18.45859151 21.26226093 -22.68092299 C 18.51077253 19.29948506 -18.63691681 C 18.66429450 15.26141593 -20.69536489 N 18.66141357 20.53676630 -22.00225564 H 18.66491767 16.50306202 -22.41327496 C 18.69076182 19.56616721 -20.10805819 H 18.74613867 19.97850899 -14.71919808 H 18.85683434 17.46481361 -15.12936495 C 18.87428595 20.14709210 -15.80063593 C 18.97107470 17.66344308 -16.20702234 H 19.01817818 15.09660429 -19.67450791 C 19.01706445 16.34428685 -21.39152318 C 19.34774143 19.38545749 -22.27347045 N 19.35823662 18.75396909 -21.02540146 H 19.40242909 21.10535040 -15.93056335 H 19.56306220 16.83755778 -16.63567363 C 19.70578278 19.00413080 -16.41432949 C 19.89402641 19.26246127 -17.92227145 C 19.94269676 17.41270703 -20.87483752 S 20.00978304 18.86740250 -23.71357092 H 20.20326148 17.24754222 -19.82558867 H 20.40126841 20.22662527 -18.08433937 H 20.53673595 18.47936768 -18.34940733 H 20.69611054 18.96353769 -15.93497835 H 20.86387443 17.42432287 -21.48197426 40 Lattice="37.24848288 0.0 0.0 0.0 37.24848288 0.0 0.0 0.0 37.24848288" Properties=species:S:1:pos:R:3 dft_energy_ryd=-346.72199727 molecule_idx=757 crystal_idx=651 pbc="F F F" H 15.76180881 18.33874342 -16.73508627 H 16.61375733 18.54981581 -15.18699438 H 16.70056272 16.74355342 -18.50145003 C 16.75806434 18.37607524 -16.26564046 H 16.77230921 19.23010127 -18.88412194 H 16.90482121 16.21458128 -16.06925294 H 17.05994527 20.48074193 -16.73132806 C 17.49645280 17.04161775 -16.49090825 C 17.58351961 19.52357195 -16.87955873 C 17.67913346 16.79964553 -18.00181799 C 17.75634973 19.28181146 -18.39172477 H 18.01267431 22.74550104 -21.12408494 H 18.18731556 15.84064599 -18.17892005 N 18.26329310 16.57818196 -20.69733314 H 18.29690141 20.12318892 -18.84257183 H 18.45859151 15.98305137 -22.68092299 C 18.51077253 17.94582724 -18.63691681 N 18.66141357 16.70854600 -22.00225564 C 18.66429450 21.98389637 -20.69536489 H 18.66491767 20.74225028 -22.41327496 C 18.69076182 17.67914509 -20.10805819 H 18.74613867 17.26680331 -14.71919808 H 18.85683434 19.78049869 -15.12936495 C 18.87428595 17.09822020 -15.80063593 C 18.97107470 19.58186922 -16.20702234 H 19.01817818 22.14870801 -19.67450791 C 19.01706445 20.90102545 -21.39152318 C 19.34774143 17.85985481 -22.27347045 N 19.35823662 18.49134321 -21.02540146 H 19.40242909 16.13996190 -15.93056335 H 19.56306220 20.40775452 -16.63567363 C 19.70578278 18.24118150 -16.41432949 C 19.89402641 17.98285103 -17.92227145 C 19.94269676 19.83260527 -20.87483752 S 20.00978304 18.37790980 -23.71357092 H 20.20326148 19.99777008 -19.82558867 H 20.40126841 17.01868703 -18.08433937 H 20.53673595 18.76594462 -18.34940733 H 20.69611054 18.28177461 -15.93497835 H 20.86387443 19.82098943 -21.48197426 19 Lattice="31.5516978 0.0 0.0 0.0 31.5516978 0.0 0.0 0.0 31.5516978" Properties=species:S:1:pos:R:3 dft_energy_ryd=-403.94643942 molecule_idx=758 crystal_idx=652 pbc="F F F" O 13.10575644 17.65245453 -13.77090766 H 13.42186112 15.81953591 -13.92230368 N 13.95193017 18.25807058 -14.48536588 O 13.97875971 19.48469088 -14.62394435 N 14.16036070 15.38815728 -14.48359133 H 14.32681001 14.38977334 -14.59018932 N 14.94148793 17.57498971 -15.18498212 C 14.95969841 16.23734065 -15.13681701 N 15.97346299 15.65569184 -15.89491685 N 16.08810029 14.26996442 -15.95766448 H 16.46886570 18.17538531 -16.33983680 N 16.70482050 10.85462886 -16.40912510 C 16.97160766 16.23720260 -16.68984362 C 17.13418125 14.13521073 -16.77587923 N 17.12175029 17.56392422 -16.83532708 N 17.10104345 11.88034480 -16.72790720 N 17.71271582 15.28158033 -17.24934135 N 17.65778413 12.90229344 -17.17239177 H 17.88185277 17.90160985 -17.41251447 24 Lattice="38.736117 0.0 0.0 0.0 38.736117 0.0 0.0 0.0 38.736117" Properties=species:S:1:pos:R:3 dft_energy_ryd=-208.1372718 molecule_idx=759 crystal_idx=653 pbc="F F F" H 17.49152574 19.47917520 -25.57283604 H 18.08167872 17.97964021 -24.63044207 C 17.88510661 19.05308924 -24.65293452 C 18.11109697 19.83692466 -23.58656837 H 17.92184632 20.91077793 -23.58066039 N 18.60308326 19.37700000 -22.36629230 O 18.55783088 21.42398334 -21.30596379 H 18.80125898 18.38373655 -22.26670861 C 18.79678878 20.20647123 -21.25935544 H 19.04468716 21.25284169 -16.49212645 H 19.10538492 21.20126820 -18.88247113 C 19.40307654 20.14766420 -18.88184991 C 19.28788587 19.49444016 -20.05758680 C 19.56922595 20.29769467 -16.42349423 H 19.69710623 20.33958575 -14.27083567 H 19.52340162 18.42904512 -20.13802570 C 19.84518379 19.58676773 -17.61014176 C 19.93461427 19.78305025 -15.17802451 C 20.52773716 18.35483450 -17.51310966 C 20.59928801 18.55375160 -15.09666595 H 20.78498360 17.80869773 -18.42189585 C 20.89875180 17.84526905 -16.26993793 H 20.89125691 18.15236246 -14.12551948 H 21.43003278 16.89476141 -16.20938623 24 Lattice="28.659090600000003 0.0 0.0 0.0 28.659090600000003 0.0 0.0 0.0 28.659090600000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-238.40951416 molecule_idx=760 crystal_idx=654 pbc="F F F" H 12.57525604 14.19644919 -13.12391322 H 12.82865327 13.65568047 -11.46494647 H 13.05796346 11.87914980 -13.36998454 C 13.33649838 13.81808984 -12.42560405 C 13.87868876 12.47201110 -12.94011911 H 14.10004347 15.66902487 -11.53941595 H 14.16427156 14.62246398 -18.11604107 H 14.27315072 17.70475770 -15.60585316 O 14.20997922 17.39326565 -17.62824456 H 14.30150672 11.89051220 -12.10552558 C 14.29804393 16.99660368 -16.46032454 C 14.34330413 14.50737787 -17.05246647 C 14.41859106 14.90239119 -12.25704059 C 14.44045558 15.57370299 -16.12095628 C 14.50051308 13.32891176 -16.34569197 H 14.52394562 12.29550397 -16.67697937 C 14.64289813 15.00581951 -14.84127669 N 14.67271900 13.62804370 -15.01271105 C 14.75954384 15.67673872 -13.53704726 C 14.99855556 12.64462961 -13.97560095 O 15.06532999 16.87774220 -13.47100878 H 15.21940724 11.69619793 -14.48040020 H 15.34821831 14.46909281 -11.84880176 H 15.92188619 12.97526247 -13.47946944 11 Lattice="21.12561108 0.0 0.0 0.0 21.12561108 0.0 0.0 0.0 21.12561108" Properties=species:S:1:pos:R:3 dft_energy_ryd=-309.63830199 molecule_idx=761 crystal_idx=655 pbc="F F F" S 10.06274414 10.01449138 -8.33476804 N 10.09670069 11.59687747 -7.99894977 H 10.22170388 9.70004135 -13.09975365 H 10.25926438 8.49259655 -10.03165113 S 10.35013509 12.94669727 -8.79074733 C 10.35196695 9.58182995 -9.96007651 C 10.64680756 10.21987304 -11.14018923 N 10.68399462 12.97304551 -10.33413861 N 10.81511951 9.41357732 -12.31969118 S 10.89195222 11.89189738 -11.52830396 H 11.78571970 9.33518157 -12.62783926 21 Lattice="32.516746919999996 0.0 0.0 0.0 32.516746919999996 0.0 0.0 0.0 32.516746919999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-268.56791095 molecule_idx=762 crystal_idx=656 pbc="F F F" H 11.95556911 15.63357127 -16.93041451 C 12.98186622 15.94018774 -16.76641890 H 13.08270820 18.12021045 -16.62342965 C 13.57717946 17.15542728 -16.60628497 O 13.89977377 14.89884379 -16.69829948 C 14.98111818 16.89303464 -16.41703719 C 15.12564667 15.49348167 -16.48399714 C 16.15719586 17.63384471 -16.18858781 O 16.25241930 19.00598113 -16.08109355 H 16.25991566 12.56962229 -16.49057434 C 16.35890760 14.83038082 -16.33829963 C 16.84097613 13.47334477 -16.34523291 C 17.42786835 17.04671180 -16.02984039 C 17.48694448 15.64232353 -16.11187132 C 17.59761826 19.27464962 -15.85566186 H 17.84282998 20.32509242 -15.74941034 C 18.18446985 13.54691955 -16.13008144 C 18.34489044 18.13631733 -15.81642925 O 18.61626178 14.86043657 -15.98397812 H 18.96371156 12.79797310 -16.04785326 H 19.41569276 18.07520915 -15.65876751 14 Lattice="25.940590200000003 0.0 0.0 0.0 25.940590200000003 0.0 0.0 0.0 25.940590200000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-360.4444122 molecule_idx=763 crystal_idx=657 pbc="F F F" H 11.51487749 11.68807350 -11.24122793 N 11.49585110 12.99016301 -13.51005844 N 11.84896802 13.93243408 -14.34721637 C 12.53292487 11.90935608 -11.57390131 N 12.51708566 12.89049044 -12.61580391 O 13.08212067 9.66425126 -11.21987828 C 13.07425553 14.35684730 -13.92627381 N 13.13044313 10.55779285 -12.06615127 H 13.17805257 12.24351376 -10.75667109 O 13.30261314 15.95073594 -15.57547071 N 13.53007601 13.72571946 -12.84392430 O 13.58771396 10.49995466 -13.20369374 N 13.83471867 15.43324226 -14.58846145 O 14.93104060 15.71816692 -14.09200882 15 Lattice="24.5466774 0.0 0.0 0.0 24.5466774 0.0 0.0 0.0 24.5466774" Properties=species:S:1:pos:R:3 dft_energy_ryd=-230.54370041 molecule_idx=764 crystal_idx=658 pbc="F F F" H 10.56777537 14.29247813 -13.27855117 H 10.60658377 12.82862666 -11.27634606 O 11.10509283 11.77487621 -9.46775614 C 11.37622667 13.57142749 -13.15215669 C 11.37891695 12.76530277 -12.03366145 N 11.92160960 10.86209864 -9.74101021 O 12.13760862 9.88397132 -9.00968149 H 12.39173847 14.13087777 -15.01930123 C 12.38984414 13.48900375 -14.14244340 C 12.42953828 11.80534728 -11.83673657 N 12.70141010 10.89403091 -10.89670961 N 13.37796591 11.76194833 -12.85902546 C 13.37908430 12.55436471 -13.96555890 H 14.11067056 11.06417839 -12.72280509 H 14.19439939 12.38993264 -14.66672162 23 Lattice="38.89926936 0.0 0.0 0.0 38.89926936 0.0 0.0 0.0 38.89926936" Properties=species:S:1:pos:R:3 dft_energy_ryd=-423.32839627 molecule_idx=765 crystal_idx=659 pbc="F F F" O 16.49906687 23.56734373 -17.96278143 O 16.52852074 22.70943529 -15.62373645 H 17.22208330 20.04156636 -15.88558692 S 17.28971552 23.10624508 -16.81380131 C 17.75179395 20.23001993 -16.81236261 C 17.89948208 21.50052236 -17.37844058 O 18.53299791 23.84920144 -16.56382072 C 18.39856241 19.32489266 -17.66152974 H 18.49022811 18.24928439 -17.54691400 O 18.61370538 21.41447182 -18.53538607 C 18.92612059 20.06874856 -18.72174058 C 19.66049081 19.76848550 -19.87610586 H 19.93070158 20.62866750 -20.50927617 N 20.01640749 18.53620082 -20.20318806 H 20.47895516 16.38958351 -20.12052676 N 20.73930663 18.45286906 -21.37553016 N 21.02419736 16.19726917 -20.96337759 H 20.96652468 19.29416554 -21.91747381 H 20.98825554 15.26610911 -21.36419724 C 21.18174594 17.26050578 -21.78258964 N 21.76662938 17.10257945 -23.00989340 H 22.51526095 16.41813628 -23.08190654 H 21.88191830 17.92636732 -23.59250494 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=766 crystal_idx=659 pbc="F F F" H 4.22575518 5.01821371 -5.17942242 O 5.15503325 4.73869983 -5.25593150 H 5.61921156 5.24308646 -4.56464609 32 Lattice="51.02699868 0.0 0.0 0.0 51.02699868 0.0 0.0 0.0 51.02699868" Properties=species:S:1:pos:R:3 dft_energy_ryd=-461.53298432 molecule_idx=767 crystal_idx=660 pbc="F F F" H 18.40082343 25.02470680 22.42748612 H 19.06306041 23.88724786 24.42763077 H 19.22793947 26.56998242 22.11563413 C 19.37487212 25.48363174 22.21334503 H 19.71810595 25.11410165 21.23452885 C 20.05708562 24.33314401 24.37677538 C 20.37625507 25.17655124 23.30088423 H 20.71113906 23.40376961 26.21910157 C 20.98179140 24.06230551 25.39343905 C 21.65532187 25.75442482 23.25600564 H 21.92407053 26.41824907 22.43272016 C 22.24894261 24.65323346 25.34826588 C 22.58084224 25.50107837 24.27172757 S 23.47217186 24.45639074 26.59887363 S 24.17127924 26.24110459 24.31626381 C 24.70077217 25.44807429 25.80524558 C 25.95030428 25.64912202 26.30604314 S 26.53141663 24.95346445 27.82267850 S 27.10806434 26.71434954 25.49985804 C 28.22434148 25.35834300 27.54599110 C 28.49618740 26.18436716 26.43719076 H 29.08192070 24.29558100 29.22570688 C 29.27817606 24.93438261 28.36410886 C 29.80870902 26.56583376 26.14015310 H 30.00637100 27.19497157 25.27072420 C 30.58622970 25.32620497 28.06098729 C 30.87126819 26.13501460 26.94752916 H 31.40531366 24.98627791 28.69689739 C 32.29004219 26.53569294 26.62046806 H 32.38776600 26.81760694 25.56307880 H 32.60954919 27.39799102 27.22682455 H 32.99001133 25.71294477 26.82397715 34 Lattice="38.89736424 0.0 0.0 0.0 38.89736424 0.0 0.0 0.0 38.89736424" Properties=species:S:1:pos:R:3 dft_energy_ryd=-484.20514331 molecule_idx=768 crystal_idx=661 pbc="F F F" S 15.50104703 21.38649141 18.75152879 H 16.10294113 22.90666845 20.58919085 H 16.47651125 19.40970633 17.67148078 C 16.45497779 22.04315982 20.03199157 H 20.06527454 17.34501751 17.45416280 C 16.64851358 20.14684720 18.45016361 S 18.51160662 15.50263319 17.91188926 C 19.17728672 17.07970967 18.01979883 C 17.61649922 21.33421641 20.20592184 C 17.74828608 20.23172851 19.29266022 C 18.49042807 17.87495976 18.92124739 C 17.27939300 15.87363012 19.06101509 H 18.36011973 21.57106715 20.96322274 H 16.54742860 15.12168146 19.34235945 C 18.86314851 19.26464451 19.26828337 C 17.38109753 17.17220737 19.49878093 H 19.59455213 21.78539131 17.74590253 H 16.70035794 17.62533614 20.21706901 H 20.14274947 16.97208047 20.78418745 C 20.22463538 22.01720570 18.60217519 C 20.16258659 19.62243025 19.55247669 H 20.68965219 24.15725343 18.24650414 C 20.57529314 21.04406213 19.59642602 C 20.77205297 23.25304594 18.84251384 C 21.09204563 17.35373082 20.41661815 C 21.23983625 18.63855874 19.78749280 C 21.39258297 21.59121810 20.57305280 S 21.71086156 23.25426028 20.29020431 C 22.26766201 16.65396946 20.50176874 H 21.80985196 21.08677741 21.43914442 H 22.43497098 15.67071788 20.93267883 C 22.56112665 18.86316972 19.42466634 H 22.96288715 19.74622173 18.93701824 S 23.58184583 17.54031202 19.81651311 34 Lattice="38.89736424 0.0 0.0 0.0 38.89736424 0.0 0.0 0.0 38.89736424" Properties=species:S:1:pos:R:3 dft_energy_ryd=-484.20514331 molecule_idx=769 crystal_idx=661 pbc="F F F" H 14.64943918 20.76066280 -20.26227986 C 15.65680645 20.53434660 -20.60058686 S 16.00603503 20.42794806 -22.28847794 S 16.40415920 16.87558278 -17.73773615 H 16.69608576 17.62914999 -15.41474673 C 16.77596659 20.30989459 -19.84157940 H 16.77241305 20.32529576 -18.75452948 C 17.11449914 17.72238725 -16.41304046 H 17.50108460 17.26005887 -19.89799315 C 17.55720404 17.50357559 -18.84139248 C 17.66196857 20.09554293 -21.98392091 C 17.95164917 20.04627280 -20.62688036 C 18.20639328 18.45262923 -16.81652460 H 18.35489557 19.93958724 -22.80521440 C 18.45980556 18.35342679 -18.22505619 H 18.81535502 19.05481104 -16.14480105 C 19.30545169 19.77030870 -20.10269991 C 19.53496348 19.08860020 -18.92800265 H 19.76868841 22.29677076 -21.45166695 C 20.42614716 20.23813541 -20.95032913 C 20.48860983 21.48931848 -21.54344086 H 20.80119507 17.00727604 -17.40104288 C 20.86075149 19.04294883 -18.28072679 C 21.31784580 17.94940989 -17.55840947 C 21.55892335 19.43301641 -21.30684767 H 21.65122928 21.07201487 -18.74654156 H 21.69456248 18.41413392 -20.94987961 C 21.81742342 20.11582369 -18.25597831 S 21.90194588 21.68018289 -22.49898564 C 22.43531517 20.07814493 -22.14379231 S 22.87464090 18.21711547 -16.88837891 C 22.94880183 19.81363356 -17.54138153 H 23.35438725 19.70068293 -22.58246941 H 23.81546750 20.44142105 -17.35477640 29 Lattice="30.078246240000002 0.0 0.0 0.0 30.078246240000002 0.0 0.0 0.0 30.078246240000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-281.35104434 molecule_idx=770 crystal_idx=662 pbc="F F F" O 12.37372645 14.16734921 -16.87242670 N 12.97056244 14.61638464 -15.66643109 H 13.00982777 15.31079210 -18.51747390 H 13.28090608 13.53011289 -18.64605422 C 13.33891935 14.40215617 -17.98476890 H 13.63619683 14.98114306 -12.76063246 H 13.72021472 16.91781202 -14.33093806 C 14.22057925 14.80608713 -15.88239932 H 14.36474907 16.29496526 -11.79090666 C 14.50065709 15.65625088 -12.67334737 C 14.66077399 16.47649335 -13.97954322 C 14.68876245 14.59209073 -17.29724949 H 14.84219413 16.70220501 -17.75078554 H 14.96103582 12.95612173 -11.92990746 C 15.26382364 15.48558577 -15.02846156 H 15.33304700 13.69875097 -17.35241231 H 15.38948011 17.28549350 -13.81310849 C 15.52447500 15.87276830 -17.50967975 C 15.80592889 14.83925009 -12.65581271 C 15.94226144 13.44437408 -12.06428007 C 15.94652966 14.48445037 -14.11694461 C 16.20396911 16.11200179 -16.12926584 H 16.26002136 15.78910964 -18.32056017 H 16.37526662 17.17878412 -15.93285172 N 16.41773241 13.31618314 -14.36249592 H 16.53811589 13.37812500 -11.14669377 H 16.64607083 15.49455353 -12.35958964 O 16.68764729 12.68828014 -13.11072862 H 17.17566072 15.60146095 -16.09338616 13 Lattice="22.5883728 0.0 0.0 0.0 22.5883728 0.0 0.0 0.0 22.5883728" Properties=species:S:1:pos:R:3 dft_energy_ryd=-177.59441312 molecule_idx=771 crystal_idx=663 pbc="F F F" H 9.37523160 12.97031666 -11.47287190 N 10.08920255 10.90093612 -10.14343089 C 10.35790675 12.61907658 -11.79551653 H 10.41614247 9.27744854 -8.95356140 N 10.78525584 9.83085090 -9.72008546 N 10.89657429 13.37493407 -12.69808485 C 10.84939993 11.41666651 -11.14592544 C 11.95392937 9.63087177 -10.40450546 C 12.03067517 10.64294201 -11.34275536 O 12.17244245 12.90898282 -13.10862828 H 12.42743931 13.59234539 -13.75625868 H 12.61943397 8.80470091 -10.17725533 H 12.81344381 10.81700517 -12.06819790 16 Lattice="25.58147508 0.0 0.0 0.0 25.58147508 0.0 0.0 0.0 25.58147508" Properties=species:S:1:pos:R:3 dft_energy_ryd=-412.13172928 molecule_idx=772 crystal_idx=664 pbc="F F F" H 9.56567203 10.87524164 -13.20285779 O 9.96322515 13.66275490 -12.26136759 H 10.34267066 11.92588103 -14.45426875 C 10.48878896 11.37540054 -13.51888296 S 10.88828090 12.55004639 -12.23743439 O 11.24252147 11.84420402 -11.03137526 H 11.31444725 10.65836871 -13.58806177 O 12.23593933 13.29602317 -12.91847717 O 13.35621265 12.31044381 -13.01061356 H 14.24473895 15.01153433 -13.09114045 O 14.29226622 13.31282447 -10.82475884 S 14.68096848 12.89151509 -12.14742366 C 15.09609604 14.32287843 -13.12674862 H 15.30913959 13.99000361 -14.14762061 O 15.61557813 11.81436079 -12.39385260 H 15.97986736 14.77493225 -12.66152908 40 Lattice="35.43666084 0.0 0.0 0.0 35.43666084 0.0 0.0 0.0 35.43666084" Properties=species:S:1:pos:R:3 dft_energy_ryd=-331.73790441 molecule_idx=773 crystal_idx=665 pbc="F F F" H 13.84620666 18.03017054 -16.37008878 H 14.62863503 17.20836328 -15.00083479 H 14.64236496 15.67258082 -16.89725311 C 14.80741624 17.64595299 -15.99489979 H 15.10924005 17.14679385 -20.86860000 C 15.31489690 16.55215679 -16.92704487 H 15.31825564 15.22681458 -19.23391198 H 15.36278914 19.60708439 -15.23163290 O 15.37345467 17.07562617 -18.26332241 C 15.78988601 18.80466297 -15.86448971 C 15.95865358 16.12818414 -19.17041308 H 16.00993523 19.23094050 -16.86139956 C 16.09440833 16.78140847 -20.54086991 H 16.32418526 16.22735419 -16.60959488 H 16.43072190 16.02454634 -21.26624317 H 16.78737126 18.68279548 -19.76723776 H 16.95439655 15.82356122 -18.79609336 O 16.99818498 18.30077320 -15.27489911 H 17.08140619 18.45479074 -21.52268067 C 17.07755365 17.94605470 -20.53887094 H 17.82555389 20.10170064 -14.60822057 C 18.05947293 19.26702044 -15.29749110 H 18.16599031 19.67496571 -16.31997824 O 18.38417308 17.42965744 -20.24442868 H 18.91979551 19.16577316 -19.21928075 H 18.96644981 16.75683208 -15.99740192 H 19.20202379 18.11114394 -13.88538736 C 19.33348073 18.47154493 -19.97452819 C 19.34881122 18.57138562 -14.87462081 H 19.53957460 19.04776385 -20.89805550 H 19.57955819 16.39459212 -18.19451078 C 19.78357210 17.48893050 -15.85577090 O 20.10103315 18.10356441 -17.11407392 H 20.14914163 19.32143907 -14.77907249 C 20.41124939 17.12031114 -18.11391175 C 20.61211280 17.82751183 -19.44976815 H 20.66931634 16.94918197 -15.46720259 H 20.97525524 17.09475098 -20.18633888 H 21.32404184 16.56516061 -17.82020494 H 21.38095518 18.60767818 -19.34089572 23 Lattice="34.0688376 0.0 0.0 0.0 34.0688376 0.0 0.0 0.0 34.0688376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-308.0592556 molecule_idx=774 crystal_idx=666 pbc="F F F" N 14.34946777 13.96810511 -13.88211748 N 14.78479468 13.05968890 -14.71384936 H 14.62904919 16.01361905 -13.84721028 N 14.84491266 15.14992502 -14.33633326 N 15.54862166 13.61278014 -15.69850428 C 15.58394276 14.92879781 -15.45745486 H 15.81457735 17.61711875 -14.94980895 C 16.32299225 17.28687834 -15.85630921 C 16.28510189 15.93618319 -16.24779454 H 17.61411988 18.51929152 -20.57225533 H 17.01735357 19.28023121 -16.33482140 C 17.00440272 18.22961408 -16.62331641 C 16.94552930 15.54395172 -17.42834360 H 16.92040895 14.49446345 -17.71823284 C 18.30460543 19.03667663 -19.91379039 C 17.66311737 17.82320245 -17.79149001 C 17.63259069 16.48060647 -18.19590231 N 18.38297472 18.78207263 -18.55780619 N 19.13361735 20.00794474 -20.25112987 H 18.16831310 16.17613611 -19.09482554 C 19.33380908 19.67527122 -18.10280903 N 19.79897542 20.40532882 -19.09943182 H 19.65721099 19.71260146 -17.06695186 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=775 crystal_idx=667 pbc="F F F" O 4.60355469 5.02436050 -4.99280955 H 5.17706105 4.86632073 -5.76343058 H 5.21938426 5.10931878 -4.24375988 21 Lattice="32.98974588 0.0 0.0 0.0 32.98974588 0.0 0.0 0.0 32.98974588" Properties=species:S:1:pos:R:3 dft_energy_ryd=-271.93507427 molecule_idx=776 crystal_idx=667 pbc="F F F" N 15.95324598 12.51896824 -17.96040067 N 16.04068148 13.64987412 -18.11046321 O 15.90864400 14.39487034 -19.96484349 C 16.22817346 14.90267264 -17.46192449 C 16.05262465 15.68710629 -19.79275257 C 16.24424744 16.01187316 -18.32579114 C 16.42710034 17.26546767 -17.79050344 H 16.44061549 18.12512102 -18.46187105 C 16.38505450 14.98046321 -16.08969800 H 16.36366499 14.09055869 -15.46139320 O 16.04328161 16.57653140 -20.65693299 C 16.59544002 17.42626607 -16.38655548 C 16.57581028 16.26536654 -15.52388093 H 16.79687006 19.58192307 -16.44819664 C 16.78340945 18.70569795 -15.79870715 C 16.74960383 16.43782384 -14.12153032 C 16.94756220 18.83780364 -14.43287776 H 16.73833108 15.55798671 -13.47670626 C 16.93268513 17.69733810 -13.58812637 H 17.08849066 19.82664013 -13.99571777 H 17.06662786 17.82181184 -12.51329155 16 Lattice="24.76698336 0.0 0.0 0.0 24.76698336 0.0 0.0 0.0 24.76698336" Properties=species:S:1:pos:R:3 dft_energy_ryd=-215.12986579 molecule_idx=777 crystal_idx=668 pbc="F F F" H 9.98201950 14.37560571 -12.93406075 O 10.52582860 13.18053240 -14.46714438 H 10.44723769 14.68587073 -11.22398324 N 10.56529406 14.19435772 -12.10275681 C 11.42750165 12.68585568 -13.73032848 C 11.48191127 13.25179515 -12.29599881 H 12.36184439 11.28495995 -15.07769278 C 12.36901258 11.69545221 -14.06903207 C 12.38967893 12.80717599 -11.33631073 H 12.39598014 13.21720596 -10.32344499 C 13.28464554 11.81125702 -11.72345257 C 13.31901418 11.21624596 -13.14651053 H 14.34738156 11.53343180 -9.97102281 N 14.20398524 11.26102005 -10.93679402 O 14.21465712 10.34390449 -13.33975086 H 14.77745795 10.54877958 -11.41516660 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=778 crystal_idx=668 pbc="F F F" H 4.53565546 4.53678488 -4.55078395 O 4.82777839 4.99577209 -5.35796070 H 5.63656616 5.46744304 -5.09125536 19 Lattice="28.0722078 0.0 0.0 0.0 28.0722078 0.0 0.0 0.0 28.0722078" Properties=species:S:1:pos:R:3 dft_energy_ryd=-223.19661237 molecule_idx=779 crystal_idx=669 pbc="F F F" H 13.31053567 17.59544248 -14.30453391 H 13.40166262 12.95963106 -10.64023885 H 13.55501681 16.81037745 -15.88113315 H 13.81895906 14.72933849 -16.99612504 C 13.89803439 13.95086904 -16.23143076 N 13.92146205 12.71159406 -16.68900378 C 13.94478338 16.88866841 -14.85738453 C 13.96536933 15.53104354 -14.22378963 C 13.96336622 14.28555200 -14.84604511 N 14.01076844 11.64948295 -15.80218051 C 14.04524093 13.18139149 -13.92256705 S 14.05919323 15.30257868 -12.51759500 C 14.06167834 11.87700506 -14.50129882 H 14.12172413 10.98152604 -13.87591368 H 14.12013146 11.67159788 -11.63369884 C 14.10678010 13.57955106 -12.58904998 C 14.20354350 12.73096767 -11.35778435 H 14.95475455 17.32405855 -14.91909207 H 15.16508376 12.86741199 -10.83922291 18 Lattice="33.392678759999995 0.0 0.0 0.0 33.392678759999995 0.0 0.0 0.0 33.392678759999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-271.42362483 molecule_idx=780 crystal_idx=670 pbc="F F F" H 13.08858461 14.10622682 -15.72505209 H 13.18618212 14.55031250 -13.99202308 C 13.77025435 14.30836908 -14.88587057 H 14.35850430 13.39797733 -14.70499365 C 14.65699121 15.45362718 -15.19439495 N 14.72462651 16.62386699 -14.60950922 O 15.55823563 15.33209177 -16.23472619 N 15.71510286 17.35246206 -15.27210375 C 16.17682891 16.56217899 -16.21149724 C 17.21302340 16.82763850 -17.17836406 N 17.67473167 16.03739432 -18.11771353 O 17.83160419 18.05775052 -17.15511187 N 18.66521282 16.76600325 -18.78030869 C 18.73282669 17.93615340 -18.19545426 H 19.03133386 19.99185874 -18.68484489 C 19.61958989 19.08148773 -18.50396618 H 20.20365363 18.83952395 -19.39781389 H 20.30124924 19.28361273 -17.66478781 22 Lattice="29.65885524 0.0 0.0 0.0 29.65885524 0.0 0.0 0.0 29.65885524" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.58910184 molecule_idx=781 crystal_idx=671 pbc="F F F" H 12.36821964 15.98795613 -13.07817960 H 13.23981770 15.68604603 -15.38117140 C 13.37583151 16.34561867 -12.81907317 H 13.41104126 17.43365077 -12.96731488 H 13.55936395 16.11587943 -11.76121094 H 13.89866698 15.82030081 -17.78917575 N 14.17848753 15.98725217 -15.09983507 S 14.37651784 13.84549543 -13.30101481 C 14.41662145 15.67046533 -13.70689780 C 14.89845585 16.11410436 -17.43628956 H 14.93883917 11.24923412 -14.53473229 H 14.94039497 17.21124464 -17.38819009 C 15.16861523 15.52731630 -16.05302129 S 15.26614754 13.67066926 -16.22967824 H 15.43276174 16.01907906 -13.45894691 H 15.64078730 15.75544326 -18.16194087 C 15.66176787 13.29610092 -14.48221200 C 15.87179645 11.79080683 -14.32609091 H 16.15556374 15.84460679 -15.67769737 H 16.19083602 11.55766806 -13.29971549 H 16.58582656 13.84395159 -14.23692591 H 16.64306899 11.44653932 -15.03011489 16 Lattice="31.11029208 0.0 0.0 0.0 31.11029208 0.0 0.0 0.0 31.11029208" Properties=species:S:1:pos:R:3 dft_energy_ryd=-297.86816039 molecule_idx=782 crystal_idx=672 pbc="F F F" H 12.32319046 16.95919993 -18.88510732 H 12.35888246 15.74282636 -17.56053772 C 12.96421038 16.30404916 -18.28157008 H 13.50859098 15.60572043 -18.92691308 S 14.11655133 17.42092630 -17.42984192 N 14.78360879 14.95254046 -16.54759534 C 15.04429740 16.28668989 -16.47929601 N 15.40201426 14.17110843 -15.67651279 N 16.07820115 16.82852466 -15.78011889 C 16.23757597 14.77054105 -14.78594853 N 16.69257738 16.04779725 -14.90417768 S 16.82304443 13.73056127 -13.51230723 H 17.43939528 15.76229427 -12.33835579 C 17.96344416 14.85512885 -12.65834532 H 18.32361933 14.29960774 -11.78408800 H 18.80200585 15.12369355 -13.31049393 14 Lattice="25.906721400000002 0.0 0.0 0.0 25.906721400000002 0.0 0.0 0.0 25.906721400000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-339.47154133 molecule_idx=783 crystal_idx=673 pbc="F F F" O 9.01299691 11.34524275 -12.36827176 C 10.13141436 11.79352367 -12.52697417 S 10.74107318 13.28320855 -11.70471588 S 11.37292704 11.04017644 -13.61047918 C 12.30938048 13.24494966 -12.43530142 C 12.59924160 12.22312795 -13.30422034 O 13.04803830 15.20779676 -11.31009302 C 13.29949431 14.29796969 -12.11562855 C 13.92163568 12.12536587 -13.96547796 O 14.20688667 11.18661193 -14.72496686 C 14.60874181 14.21167076 -12.81301999 C 14.89392283 13.21106423 -13.66951737 H 15.31848967 15.00630525 -12.58089277 H 15.85172780 13.13895706 -14.18641127 28 Lattice="40.57238808 0.0 0.0 0.0 40.57238808 0.0 0.0 0.0 40.57238808" Properties=species:S:1:pos:R:3 dft_energy_ryd=-490.09682459 molecule_idx=784 crystal_idx=674 pbc="F F F" O 17.39108335 16.68733107 -17.25002309 H 16.93609437 18.18752996 -19.64536682 H 17.87710606 19.50699408 -17.47429502 H 17.53826657 16.54430621 -20.08585931 C 17.81716809 17.53840025 -19.71336567 S 18.46312402 17.25126987 -18.06398699 C 18.79558969 18.91112754 -17.38792414 H 18.97617341 18.69670693 -16.32477327 H 18.59985110 17.98434730 -20.33599847 O 19.74846793 16.56673719 -18.18544972 O 19.57330251 20.18139977 -19.27266174 C 20.00056083 19.60494586 -17.98842979 H 20.35128449 20.42310136 -17.34362416 O 19.95383279 21.27865810 -21.12266904 H 20.82533752 18.90189389 -18.16829601 C 20.56814799 20.76743111 -19.96057111 O 21.55482517 19.96153302 -23.05014700 O 20.83553426 23.95657424 -20.83332378 N 20.89111045 21.89768553 -21.93044824 C 21.67137641 21.15765971 -22.84301294 C 21.29991746 23.22675949 -21.69268440 H 22.43764843 22.23172243 -24.53472840 O 21.74365191 20.85973708 -19.68210086 H 22.08730635 24.31607285 -23.36763623 C 22.63595336 22.16410843 -23.45710465 C 22.40271221 23.49663680 -22.70872768 H 23.65342883 21.77232265 -23.33434792 H 23.28688911 23.84275192 -22.15818837 19 Lattice="28.03050684 0.0 0.0 0.0 28.03050684 0.0 0.0 0.0 28.03050684" Properties=species:S:1:pos:R:3 dft_energy_ryd=-310.77170087 molecule_idx=785 crystal_idx=675 pbc="F F F" H 10.31955487 15.06097181 -13.69186724 C 11.36015283 15.31986300 -13.52942547 N 11.74237899 16.41378459 -12.80608792 C 12.49483917 14.66189090 -13.98684101 S 12.51620536 13.31871223 -15.11992876 N 13.05274027 16.46779474 -12.77037338 H 13.43945357 10.26677580 -14.30013876 N 13.53756084 15.41993266 -13.50573834 C 13.93228896 12.42205526 -14.62941847 C 14.15300094 11.08223745 -14.34129657 C 14.99206203 15.22290082 -13.51057658 H 15.08364367 14.77144768 -15.64057075 N 15.17688607 12.98969238 -14.55544710 H 15.29605744 14.73925606 -12.57020673 H 15.42818300 16.22955852 -13.53657409 N 15.48776272 10.90605812 -14.09683835 C 15.50286795 14.40158425 -14.69361447 N 16.10800615 12.06412435 -14.20348645 H 16.59673908 14.46174333 -14.73195331 11 Lattice="18.846611279999998 0.0 0.0 0.0 18.846611279999998 0.0 0.0 0.0 18.846611279999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-212.09161084 molecule_idx=786 crystal_idx=676 pbc="F F F" H 7.74461413 10.04106612 -10.67396180 H 8.61813544 11.79476146 -9.28298109 N 8.56493056 9.50712730 -10.41046971 H 8.75153005 8.55472694 -10.75271361 N 9.02650807 11.05306103 -8.72412832 C 9.28329585 9.84311182 -9.31823658 H 9.69410797 11.33154291 -8.01036100 O 9.92261565 7.34151855 -10.16341675 N 10.23811745 9.12888035 -8.70270641 N 10.48709467 7.83593929 -9.13716542 O 11.30781159 7.20702562 -8.46262065 12 Lattice="19.7772624 0.0 0.0 0.0 19.7772624 0.0 0.0 0.0 19.7772624" Properties=species:S:1:pos:R:3 dft_energy_ryd=-136.98049561 molecule_idx=787 crystal_idx=677 pbc="F F F" H 7.77542444 9.84508415 -10.69776809 H 7.81097523 8.23806975 -9.88571664 C 8.35656154 8.92694930 -10.54528333 H 8.52354911 8.44565095 -11.52118798 S 9.32545295 11.92067356 -10.41751061 N 9.62231890 9.30426097 -9.93123888 C 10.11194963 10.56769863 -9.85068865 H 10.20752560 8.55227893 -9.57745156 H 11.37028926 11.27178840 -8.26492978 C 11.46580685 10.66791602 -9.17691888 H 11.89244074 9.68647958 -8.91314183 H 12.16069375 11.19613779 -9.84115171 16 Lattice="25.36884252 0.0 0.0 0.0 25.36884252 0.0 0.0 0.0 25.36884252" Properties=species:S:1:pos:R:3 dft_energy_ryd=-357.63231594 molecule_idx=788 crystal_idx=678 pbc="F F F" O 9.79920481 14.07152406 -11.45758154 O 10.19457848 13.47219997 -13.85531163 H 10.35625684 11.32152487 -11.87277390 S 10.67707697 13.57259469 -12.48963573 N 11.13304137 11.97704949 -11.96708693 N 12.08371190 14.39451795 -12.46306730 C 12.34066985 11.52344564 -12.43382130 N 12.76801600 10.24970501 -12.53177557 C 13.24210049 13.83436569 -12.76727764 C 13.38620148 12.39664581 -12.81847689 N 14.04054559 10.42034165 -12.95814091 H 14.23652754 15.62178683 -12.92550610 N 14.32865153 14.61330072 -12.98266313 N 14.47170836 11.65904013 -13.14918405 H 14.63778747 9.61743084 -13.13483484 H 15.23696003 14.18756532 -13.12590127 17 Lattice="24.293613960000002 0.0 0.0 0.0 24.293613960000002 0.0 0.0 0.0 24.293613960000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-173.45558533 molecule_idx=789 crystal_idx=679 pbc="F F F" S 10.27373156 14.29248942 -12.55567670 H 11.00650979 12.88135578 -14.70931702 H 11.13742643 11.10060353 -14.53624165 H 11.08420154 11.00655798 -10.59977151 C 11.44853091 13.18330580 -12.17189692 C 11.66310847 12.05915817 -14.39705460 C 11.84851051 11.65545924 -10.16799378 N 12.01412958 12.26167099 -13.00434244 H 11.92531583 11.62378974 -9.08181236 C 12.07295857 13.01331611 -10.82326350 H 12.19160322 13.89706497 -10.20224618 H 12.57775028 12.05273854 -15.01037310 H 12.89837900 10.39936398 -12.53262926 C 13.10077313 11.47620274 -12.40350993 C 13.11395964 11.90426754 -10.94536525 H 14.05218338 11.71046697 -12.91111877 H 14.06859112 11.95985141 -10.42504988 36 Lattice="54.23855472 0.0 0.0 0.0 54.23855472 0.0 0.0 0.0 54.23855472" Properties=species:S:1:pos:R:3 dft_energy_ryd=-550.19332289 molecule_idx=790 crystal_idx=680 pbc="F F F" H 24.71506858 27.29031002 26.14586851 O 24.89458760 24.29500455 25.74386003 O 25.01112770 30.27444796 26.56657367 H 25.23675980 19.69742680 27.20216847 C 25.69874253 27.20756107 26.60734932 C 25.91120382 24.62010145 26.33627001 N 25.98815048 21.62735442 27.01282409 C 26.05044585 20.30150330 26.79405688 C 26.03051540 29.76322137 27.01230674 H 26.72895181 32.27365710 25.63209492 C 26.35225695 25.98451169 26.76574108 C 26.40854008 28.31826206 27.06742569 C 26.97830327 32.70175451 26.60449087 N 27.07995324 34.03639056 26.69624866 H 27.14761306 18.63373807 25.93380474 C 27.10975925 19.71342672 26.09404905 N 26.97662740 23.74755503 26.71775387 C 26.99715712 22.33997557 26.50074501 N 27.12484632 30.46451836 27.59074080 C 27.18847277 31.88088618 27.72298007 C 27.39002261 34.52767813 27.91150476 H 27.49792724 35.61130680 27.99400511 C 27.62485509 25.88237039 27.35062016 C 27.68180796 28.21228142 27.65011578 N 27.46767877 32.36060834 28.94022002 C 27.57205636 33.69889038 29.02427055 C 28.06327430 21.76374917 25.79274144 N 28.12538555 20.43957309 25.58868840 C 28.04654118 24.45165816 27.33302269 C 28.17963273 29.58153799 27.97748927 H 27.80039722 34.11366566 30.00882148 C 28.33228614 26.99022475 27.81476261 H 28.87117057 22.38011719 25.39398731 O 29.26678718 29.91127189 28.42547118 O 29.08594308 23.95271380 27.74691195 H 29.32425276 26.90993465 28.25836221 24 Lattice="37.0058976 0.0 0.0 0.0 37.0058976 0.0 0.0 0.0 37.0058976" Properties=species:S:1:pos:R:3 dft_energy_ryd=-373.1386312 molecule_idx=791 crystal_idx=681 pbc="F F F" O 15.39799553 20.61214481 -21.41197090 C 16.39117592 19.91527588 -21.34409503 O 17.58106385 19.76319241 -19.04078171 C 17.41595275 19.51147755 -20.25709326 H 17.18643063 16.82833839 -16.87321931 C 17.20409197 18.99798958 -22.32644136 O 17.08847297 18.64511726 -23.49936114 O 17.90678863 16.62507875 -19.16200202 H 17.35792397 17.53360274 -14.44482990 C 17.98737888 17.47607516 -16.52290828 C 18.10968817 18.70513471 -21.22696533 C 18.06709544 17.84754610 -15.20709714 C 18.80735972 17.41684597 -18.85011625 C 18.93950747 17.94344938 -17.47085692 N 19.27495606 17.98985251 -21.12680812 N 19.76086495 17.83451216 -19.79849650 N 19.08737845 18.66822626 -14.78667349 H 19.35738112 17.14108676 -21.68548921 H 19.14453397 18.93090362 -13.80680206 C 19.97484285 18.78938988 -16.99227498 H 20.31817226 18.64868937 -19.54544644 C 20.03419340 19.13704319 -15.66476243 H 20.74232926 19.19394229 -17.64781299 H 20.80163873 19.78230225 -15.24491234 16 Lattice="24.730786079999998 0.0 0.0 0.0 24.730786079999998 0.0 0.0 0.0 24.730786079999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-470.52785268 molecule_idx=792 crystal_idx=682 pbc="F F F" O 11.09653263 13.86972218 -13.72819123 O 10.71536745 14.62766093 -11.68786647 O 11.43412028 11.94058178 -10.02246741 N 11.12049171 10.86899729 -12.71575704 N 11.26526365 13.91319871 -12.51447102 N 11.36647235 9.84966260 -13.50623000 N 12.18191969 12.82616665 -10.41805236 C 12.26691641 11.61854354 -12.70090478 C 12.37828734 12.91101965 -11.98579310 N 12.62797750 10.02604282 -13.93820693 O 12.76317216 13.68691435 -9.76735628 N 13.23712167 11.10918544 -13.47527377 H 13.08130262 9.37676801 -14.58097217 N 13.76995464 13.58123581 -12.21353393 O 13.78866785 14.66919658 -12.77733248 O 14.71029188 12.92896352 -11.77145088 18 Lattice="32.2896672 0.0 0.0 0.0 32.2896672 0.0 0.0 0.0 32.2896672" Properties=species:S:1:pos:R:3 dft_energy_ryd=-287.10228862 molecule_idx=793 crystal_idx=683 pbc="F F F" H 12.05710307 17.84375242 -17.13744435 H 12.38343292 15.62329850 -18.54485140 C 12.94979844 17.22205565 -17.11067680 C 13.09642295 16.06219104 -17.85218865 C 14.08735207 17.49255860 -16.32481422 H 14.20046774 18.35274250 -15.66652091 S 14.60528671 15.29319753 -17.58723775 C 15.09906788 16.53380656 -16.45650357 C 16.33245273 16.60178942 -15.74719540 H 16.45761361 17.48586344 -15.10951542 C 17.42274105 14.53632540 -16.46568197 C 17.40452560 15.74663289 -15.71758879 N 17.50963833 13.52163822 -17.04822183 C 18.60926057 16.05767405 -14.88614134 S 18.72652722 17.39874066 -13.90170225 H 19.55195260 14.33360396 -15.58712710 N 19.61995876 15.15703393 -14.99102244 H 20.45625371 15.30695125 -14.43542196 15 Lattice="24.58684368 0.0 0.0 0.0 24.58684368 0.0 0.0 0.0 24.58684368" Properties=species:S:1:pos:R:3 dft_energy_ryd=-200.33577451 molecule_idx=794 crystal_idx=684 pbc="F F F" O 10.01018179 10.64509562 -12.29170222 H 10.13349078 10.54718163 -10.31090983 O 10.84966794 11.03231818 -9.81258919 C 11.02613306 11.38006835 -12.16959532 H 11.45015675 11.87637503 -14.26019309 C 11.53976253 11.63198066 -10.81484465 C 11.76828450 12.01672597 -13.22861042 C 12.63014097 12.41690961 -10.61782091 C 12.86802846 12.77940734 -12.95569874 H 13.08153133 12.67192472 -9.66239949 O 13.30246426 12.99263386 -11.67679355 H 13.35677119 13.32559258 -14.96540194 C 13.74833228 13.45998870 -13.95157061 H 13.82304710 14.53438716 -13.73041150 H 14.76563303 13.04303648 -13.90508446 24 Lattice="28.87331076 0.0 0.0 0.0 28.87331076 0.0 0.0 0.0 28.87331076" Properties=species:S:1:pos:R:3 dft_energy_ryd=-319.38454953 molecule_idx=795 crystal_idx=685 pbc="F F F" H 11.89131235 15.41988312 -14.41598058 H 12.29526985 13.73685882 -14.75049023 C 12.73038246 14.71114804 -14.47743685 O 12.74652211 14.31781551 -12.07827663 H 13.33949679 15.27858517 -16.52097337 C 13.37288550 14.60022256 -13.09205703 C 13.77606056 15.16452677 -15.52285559 O 13.89315199 12.41730315 -16.95636223 O 14.32656049 17.53576189 -15.67477157 C 14.35946261 16.49211119 -15.03462470 C 14.47946157 12.75071969 -15.93449999 H 14.59137880 10.90217983 -14.88489078 H 14.51499938 17.10248382 -12.97153195 N 14.81239701 11.89776229 -14.87856010 C 14.86798532 14.92634841 -13.11275915 C 14.95696904 14.15597265 -15.55035927 C 14.99684141 16.37577173 -13.64236584 C 15.43954899 12.51758186 -13.79030246 H 15.29005375 14.79565625 -12.10999001 O 15.78740727 11.95395751 -12.76226522 C 15.58119642 14.00273159 -14.13764630 H 15.69160331 14.47927729 -16.30103986 H 16.05580226 16.66781423 -13.72259609 H 16.65334546 14.24762129 -14.12745885 12 Lattice="22.29842412 0.0 0.0 0.0 22.29842412 0.0 0.0 0.0 22.29842412" Properties=species:S:1:pos:R:3 dft_energy_ryd=-189.94688905 molecule_idx=796 crystal_idx=686 pbc="F F F" O 8.54264223 9.97336124 -11.28710053 H 9.10654181 12.58491809 -10.93918696 C 9.66736764 10.49870497 -11.22722346 C 9.96012974 11.91666208 -11.03570545 H 10.70493727 8.72245901 -11.49192172 N 10.83392998 9.72338175 -11.34960937 C 11.24486514 12.36490350 -10.98244291 H 11.49005212 13.41795222 -10.84147234 N 12.12579079 10.13174202 -11.29672626 C 12.31104105 11.41759437 -11.11539372 O 13.59340193 11.89404371 -11.04676361 H 14.19267162 11.12764832 -11.15982492 15 Lattice="21.470067359999998 0.0 0.0 0.0 21.470067359999998 0.0 0.0 0.0 21.470067359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-264.10923041 molecule_idx=797 crystal_idx=687 pbc="F F F" O 8.60378980 11.90368659 -9.27871049 H 8.72688846 12.61060402 -8.60820361 H 9.06542301 10.88546272 -11.65703649 H 9.30292952 9.63783070 -10.41742475 C 9.74090511 10.54133342 -10.86469373 C 9.84125926 11.63301805 -9.79739821 O 10.86980555 12.18491612 -9.44161031 O 10.78361665 11.93362738 -12.83920619 N 11.02813447 10.18458660 -11.42994326 H 11.44048037 8.69498259 -10.05432951 N 11.57236707 11.12088068 -12.32862197 C 11.99610103 9.47399883 -10.59073785 H 12.47790609 10.15461934 -9.87241774 H 12.75406828 9.01073692 -11.22819912 O 12.78109396 11.01448475 -12.57623553 14 Lattice="21.18895632 0.0 0.0 0.0 21.18895632 0.0 0.0 0.0 21.18895632" Properties=species:S:1:pos:R:3 dft_energy_ryd=-222.67883792 molecule_idx=798 crystal_idx=688 pbc="F F F" H 8.09186901 9.63074741 -11.44966784 O 8.96316773 9.42117658 -11.07005155 H 8.95355088 11.49098674 -10.75952485 C 9.66771548 10.65867309 -10.84410147 H 10.05476909 9.81534275 -8.84992378 H 10.50176831 10.87808128 -12.82034125 C 10.50901441 10.54273076 -9.53332705 O 10.56483741 11.77479247 -8.79814173 N 10.70089985 10.91720342 -11.82523372 H 11.01763546 12.43001097 -9.36523766 N 11.78621365 10.11389251 -10.04868033 C 11.94285238 10.40967677 -11.40078690 H 12.59801110 9.94741396 -9.46409890 O 12.95767281 10.27924897 -12.08086066 2 Lattice="10.00468476 0.0 0.0 0.0 10.00468476 0.0 0.0 0.0 10.00468476" Properties=species:S:1:pos:R:3 dft_energy_ryd=-2.33150127 molecule_idx=799 crystal_idx=689 pbc="F F F" H 4.79490761 4.83269202 -4.73384530 H 5.20509239 5.16730798 -5.26615470 12 Lattice="20.4107148 0.0 0.0 0.0 20.4107148 0.0 0.0 0.0 20.4107148" Properties=species:S:1:pos:R:3 dft_energy_ryd=-247.40969394 molecule_idx=800 crystal_idx=689 pbc="F F F" O 8.51604079 8.87037068 -8.62213933 H 8.70500958 11.38430151 -8.80561233 N 9.35180103 10.87751892 -9.40638119 C 9.29144118 9.48209912 -9.34940099 H 10.20351217 7.83717051 -10.20353723 C 10.20355817 11.64788082 -10.20358954 O 10.20361637 12.87448016 -10.20367748 N 10.20359916 8.85513124 -10.20350558 C 11.11577950 9.48196590 -11.05765596 N 11.05540388 10.87748381 -11.00085641 H 11.70191858 11.38422035 -11.60170794 O 11.89117893 8.87023625 -11.78479533 21 Lattice="24.15041244 0.0 0.0 0.0 24.15041244 0.0 0.0 0.0 24.15041244" Properties=species:S:1:pos:R:3 dft_energy_ryd=-318.21316668 molecule_idx=801 crystal_idx=690 pbc="F F F" H 10.35554117 14.36036436 -13.59664687 H 10.39280827 9.78458049 -10.51694651 O 10.82600165 11.40700704 -12.39751981 O 10.82997829 12.73676934 -11.72943839 O 11.20029009 14.86131759 -13.54975623 O 11.23780864 9.28603478 -10.58037778 H 11.62063788 9.00445115 -13.06848584 H 11.62774911 15.14069388 -11.06769129 C 12.12320467 13.28126618 -12.04801766 O 12.15536926 13.75984756 -13.41068614 C 12.12692323 10.86715504 -12.10246655 O 12.18623138 10.39060925 -10.73987613 C 12.39305186 9.77864420 -13.13262425 C 12.40415260 14.36924281 -11.02101516 H 12.40070087 10.21350646 -14.13904421 H 12.43483717 13.93284616 -10.01552854 C 13.07809354 12.07591015 -12.08508821 H 13.36674110 9.32022364 -12.91637804 H 13.37080022 14.83245148 -11.25677442 H 13.70426561 12.10246980 -12.98488669 H 13.72216196 12.05195738 -11.19809988 21 Lattice="24.15041244 0.0 0.0 0.0 24.15041244 0.0 0.0 0.0 24.15041244" Properties=species:S:1:pos:R:3 dft_energy_ryd=-318.21316668 molecule_idx=802 crystal_idx=690 pbc="F F F" H 10.35554117 14.38399651 -10.58777001 H 10.39280827 9.76040331 -13.59521715 O 10.82600165 11.41216847 -11.74035982 O 10.82997829 12.73127295 -12.42924582 O 11.20029009 14.88415141 -10.64252350 O 11.23780864 9.26291544 -13.52396289 H 11.62063788 9.02044805 -11.03173886 H 11.62774911 15.12450665 -13.12867048 O 12.15536926 13.78063285 -10.76427529 C 12.12320467 13.28070664 -12.11925843 C 12.12692323 10.86774857 -12.02689705 O 12.18623138 10.36985893 -13.38183412 C 12.39305186 9.79555303 -10.97976885 C 12.40415260 14.35241760 -13.16322343 H 12.40070087 10.24616980 -9.98030357 H 12.43483717 13.90028129 -14.16173138 C 13.07809354 12.07608160 -12.06325955 H 13.36674110 9.33379238 -11.18878783 H 13.37080022 14.81927227 -12.93476902 H 13.70426561 12.11677139 -11.16398925 H 13.72216196 12.03819957 -12.94976222 26 Lattice="36.969806160000005 0.0 0.0 0.0 36.969806160000005 0.0 0.0 0.0 36.969806160000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-459.75176426 molecule_idx=803 crystal_idx=691 pbc="F F F" H 13.28146944 17.98047001 -18.20674798 H 13.86978026 18.87742536 -19.61701235 H 14.08299157 15.95946499 -19.26336308 C 14.15587690 18.14699179 -18.85113954 C 14.72640285 16.83247797 -19.42834362 H 14.92524955 16.90264082 -20.50686600 O 15.31432414 19.83047721 -17.43261492 C 15.25970801 18.74893302 -17.99024838 C 16.06814321 16.60986226 -18.74137015 N 16.26135131 17.75593717 -17.93840025 O 16.85297216 15.68366923 -18.83982472 O 17.41516121 17.94971989 -17.19301961 C 18.46213164 18.37244271 -18.00663539 O 18.47165749 18.51304219 -19.20042460 O 19.49059643 18.58870494 -17.09780009 O 19.96808283 21.15746623 -18.24677992 N 20.65440827 18.98244104 -17.74391588 C 20.81464742 20.28223331 -18.27364338 C 21.76799987 18.11787640 -17.81648429 O 21.79402721 16.96634026 -17.42017643 H 22.11909437 20.38402698 -19.95393309 C 22.21916852 20.29404716 -18.86315633 H 22.74978775 21.18322733 -18.50182487 C 22.87294925 18.95676584 -18.44941749 H 23.30834655 18.40290203 -19.29007440 H 23.65992844 19.08667032 -17.69303984 40 Lattice="46.534672799999996 0.0 0.0 0.0 46.534672799999996 0.0 0.0 0.0 46.534672799999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-372.39841447 molecule_idx=804 crystal_idx=692 pbc="F F F" H 17.37188312 22.15119593 27.19227294 H 18.20085535 20.60893714 26.85821609 C 18.34849389 21.64576129 27.18949854 H 18.70235928 21.61567335 28.23264430 H 18.72706190 24.34459417 26.94387038 C 19.33555403 22.36948910 26.30588470 C 19.41567918 23.77369413 26.31808432 C 20.21075675 21.66982309 25.46833261 H 20.15763935 20.57825946 25.43340512 C 20.35533268 24.44519450 25.53971587 H 20.42030826 25.53325556 25.53934809 C 21.24277278 23.71604919 24.73532350 C 21.17084981 22.31833777 24.67573275 O 22.20300753 24.45107466 24.05602509 H 21.55908325 20.78367968 23.23128563 C 22.12495437 21.53123266 23.81057368 H 22.05824968 24.17024456 22.01671172 C 22.73601516 23.88601517 22.85682238 H 22.81078281 20.95449045 24.45411609 C 22.95501428 22.38862708 22.88162383 C 23.89949501 21.89542728 22.07070772 O 23.98015585 24.55371068 22.70622332 H 23.89971645 24.65608970 20.64219445 H 24.12374476 20.82602503 22.06010961 H 24.39059750 22.57527798 20.09782842 C 24.58018382 24.26952982 21.43099467 C 24.74492341 22.72427179 21.14129099 H 25.53479811 26.16317433 21.62475907 C 25.83940254 25.12699941 21.37888170 O 26.06737196 22.16563304 21.22104183 H 26.28942097 22.19568236 19.13381535 H 26.25219330 25.13234028 20.35007070 O 26.80151601 24.66300720 22.32168992 C 26.87201826 22.37833443 20.05779072 H 27.29397997 23.39642351 20.02481151 H 27.41030998 26.59314581 22.87189575 H 27.69868894 21.65836418 20.11092744 C 27.83325935 25.62218671 22.55089274 H 28.46450732 25.21772721 23.35201139 H 28.44971180 25.78366926 21.64522384 14 Lattice="23.5761246 0.0 0.0 0.0 23.5761246 0.0 0.0 0.0 23.5761246" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.44696018 molecule_idx=805 crystal_idx=693 pbc="F F F" N 9.55214028 11.07661429 -13.38811104 C 10.47996007 11.36720520 -12.72781950 H 10.47157673 9.50962503 -11.03719765 N 11.29875644 9.76969030 -10.50983239 H 11.23374771 13.53404382 -13.81555727 H 11.58428603 9.21910008 -9.70851220 C 11.59048144 11.70855802 -11.93267151 C 12.00203682 10.89199758 -10.80877188 N 12.03920361 13.71249351 -13.22545604 C 12.34234389 12.87979417 -12.20659583 H 12.60355781 14.54163271 -13.36808780 O 13.01994288 11.21498238 -10.09749820 O 13.38197371 13.20229257 -11.46407696 H 13.41867728 12.39065511 -10.72849646 32 Lattice="37.677081959999995 0.0 0.0 0.0 37.677081959999995 0.0 0.0 0.0 37.677081959999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-331.38138011 molecule_idx=806 crystal_idx=694 pbc="F F F" H 15.00511508 16.10208535 -19.78296881 H 15.29130354 17.56013690 -21.80555556 C 15.81317092 16.83372452 -19.81609645 C 15.97156833 17.66311319 -20.95932704 H 16.58449369 16.28646432 -17.89298892 C 16.68864286 16.93537663 -18.76094591 H 16.81005672 21.28486977 -21.39794765 C 16.99407418 18.58060406 -21.00936757 H 17.14041490 19.18916724 -21.90027743 H 17.78653715 22.43487025 -20.41718292 C 17.75727490 21.83581201 -21.33572224 C 17.76632361 17.87885452 -18.76474862 H 17.84911145 22.49974561 -22.20664459 C 17.91626836 18.74114966 -19.92647078 S 18.46830012 16.95196130 -16.24134923 C 18.69273456 17.97743225 -17.69156274 C 18.97277138 19.68815694 -19.97406325 S 19.19734270 20.71366891 -21.42425210 C 19.74934596 18.92447446 -17.73919214 H 19.81653616 15.16586914 -15.45893705 C 19.89924121 19.78675536 -18.90097850 C 19.90834030 15.82974867 -16.32980726 H 19.87911483 15.23076693 -17.24841581 H 20.52524005 18.47647678 -15.76534080 C 20.67153338 19.08502864 -16.65625321 H 20.85558230 16.38075545 -16.26765230 C 20.97696603 20.73025300 -18.90467331 H 21.08115721 21.37917424 -19.77262097 C 21.69403083 20.00251256 -16.70633947 C 21.85252046 20.83192672 -17.84959934 H 22.37433328 20.10549597 -15.86006969 H 22.66054741 21.56356257 -17.88264221 32 Lattice="29.7233118 0.0 0.0 0.0 29.7233118 0.0 0.0 0.0 29.7233118" Properties=species:S:1:pos:R:3 dft_energy_ryd=-241.18806293 molecule_idx=807 crystal_idx=695 pbc="F F F" H 11.92987243 15.95709756 -16.35011442 H 12.00915308 15.03419236 -13.33862959 H 12.68556573 12.21881899 -14.43771258 H 12.83125727 14.54420360 -16.94697531 C 12.92398000 15.59989630 -16.65865630 H 13.01204094 16.45151991 -12.94035804 C 13.03185728 15.36480126 -13.09786272 H 13.23831400 16.18100107 -17.53567923 H 13.33757641 14.87503261 -12.16353734 H 13.33194317 12.64686757 -16.04032224 C 13.61029902 12.41070973 -15.00371124 C 13.90852880 15.76165754 -15.54454323 C 13.99090443 15.00632166 -14.20896455 H 14.21147998 11.49196700 -14.99775117 O 14.36257396 17.12662612 -15.25438101 C 14.38798169 13.53265126 -14.38825886 O 15.21319311 13.20371404 -13.21722461 C 15.36101750 16.08429414 -15.53460841 C 15.58503395 15.35699148 -14.19746732 H 15.79056431 16.75999046 -17.51740016 C 15.83964538 13.85103341 -14.37837347 H 15.86538405 17.09609481 -12.95972645 H 16.16219252 15.54013577 -12.13101830 C 16.32915647 16.38323002 -16.63762439 C 16.28555401 16.08768082 -13.07514515 H 16.84244433 12.08147097 -15.04593647 H 16.90537790 15.49293682 -16.92552388 H 17.04022462 17.16207892 -16.32309977 C 17.01788684 13.16405490 -14.99379003 H 17.19987320 13.54142769 -16.00963273 H 17.36394466 16.18415258 -13.27892260 H 17.92712478 13.33929447 -14.39899431 23 Lattice="30.88776348 0.0 0.0 0.0 30.88776348 0.0 0.0 0.0 30.88776348" Properties=species:S:1:pos:R:3 dft_energy_ryd=-278.52379852 molecule_idx=808 crystal_idx=696 pbc="F F F" H 12.86506685 13.14052669 15.18331723 H 13.88419718 14.25732387 14.17456225 O 13.08061616 15.37420251 16.76722169 H 13.54957535 12.83493468 17.87310470 C 13.86690499 13.55466929 15.01569637 S 14.25770990 14.55241533 16.45668473 C 14.52246941 13.32099729 17.73333712 H 14.62872448 12.77555036 14.90559895 H 14.82903110 13.85608589 18.63923764 H 14.50742122 17.11427503 12.37693793 H 15.29968613 12.61388787 17.42388771 N 15.07793535 16.24828985 14.16647611 C 15.28357352 17.10222895 13.14675461 C 15.78432191 15.26382431 16.25198065 C 16.01520759 16.19400884 15.14843360 C 16.39978984 17.93348407 13.03720641 H 16.50611131 18.61009750 12.18969127 C 16.67856000 15.12720863 17.32698508 C 17.17774055 16.99783116 15.11996497 C 17.36351397 17.86965757 14.05347131 H 17.90012117 16.92834356 15.93280758 N 17.43358790 14.99137334 18.21920985 H 18.25154790 18.50219713 14.02084594 18 Lattice="26.313834959999998 0.0 0.0 0.0 26.313834959999998 0.0 0.0 0.0 26.313834959999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-251.09387111 molecule_idx=809 crystal_idx=697 pbc="F F F" H 10.56400195 14.74027851 -13.14887577 H 10.82829979 14.61056922 -11.37146908 H 10.93632152 12.28159713 -12.11922772 C 11.31751816 14.76002369 -12.34368788 N 11.73867531 12.41902419 -12.73400468 H 11.83213954 15.72532671 -12.35066216 O 12.26271906 10.17890821 -12.43740738 N 12.32728800 13.72387874 -12.53859258 C 12.60907444 11.32953615 -12.71605553 C 13.41125792 14.02167697 -13.37065781 O 13.75146913 15.17706080 -13.65925649 N 13.91563784 11.69178223 -13.04742719 N 14.07630805 12.88685918 -13.84368161 H 14.43642098 10.91118728 -13.44912487 C 15.44611418 13.05068961 -14.32196132 H 15.50509379 14.02126123 -14.82278228 H 15.67606681 12.25123376 -15.04002537 H 16.16998336 13.02349634 -13.48949023 36 Lattice="36.0615402 0.0 0.0 0.0 36.0615402 0.0 0.0 0.0 36.0615402" Properties=species:S:1:pos:R:3 dft_energy_ryd=-367.5492195 molecule_idx=810 crystal_idx=698 pbc="F F F" H 14.27758058 18.15306001 -17.18960459 H 14.85997085 16.56329185 -16.42191584 C 15.08891083 17.57804341 -16.74551024 O 15.62485852 18.85876387 -19.39853605 H 16.11651516 19.39556676 -15.93297526 C 16.17028922 18.30992625 -16.01945675 C 16.44257384 17.74988863 -17.43045446 C 16.53017079 18.74346580 -18.56791420 H 16.55234923 21.19638381 -19.63600531 H 16.69279288 17.78788152 -15.21720841 H 16.66817781 16.10923429 -20.12797295 O 17.19626457 15.61831094 -16.66308392 C 17.31318481 16.52520623 -17.49139437 C 17.56850214 20.97014645 -19.31394011 H 17.78066254 19.36152423 -20.83630913 C 17.75019243 19.61821560 -18.62777505 C 17.75351521 16.16683799 -20.04025901 H 17.91906132 14.27654586 -18.86594880 H 18.13940918 21.78192096 -18.86593402 C 18.30494796 19.89163529 -20.04026822 C 18.30829807 16.44027215 -18.62775232 H 18.27780829 16.69693848 -20.83631114 C 18.48996242 15.08833547 -19.31393395 C 18.74531985 19.53323995 -17.49148864 O 18.86220602 20.44019613 -16.66302134 H 19.39028622 19.94923264 -20.12794943 H 19.36568926 18.27058714 -15.21717659 H 19.50611838 14.86209049 -19.63599803 C 19.52837425 17.31500867 -18.56799078 C 19.61591794 18.30860755 -17.43047360 C 19.88817016 17.74854445 -16.01945918 H 19.94196649 16.66291774 -15.93296512 O 20.43355353 17.19971507 -19.39848443 C 20.96955966 18.48042084 -16.74551196 H 21.19848209 19.49516552 -16.42192901 H 21.78088762 17.90540813 -17.18961804 19 Lattice="33.25577472 0.0 0.0 0.0 33.25577472 0.0 0.0 0.0 33.25577472" Properties=species:S:1:pos:R:3 dft_energy_ryd=-195.19948609 molecule_idx=811 crystal_idx=699 pbc="F F F" H 12.18534333 16.80099249 -14.18466530 C 13.08316426 16.25628339 -13.87832697 H 12.93976761 15.30145968 -13.36430574 C 14.27699994 16.71790070 -14.12830711 C 15.48076581 17.20549142 -14.33210639 N 15.76999208 16.27891299 -16.55185558 H 16.00126017 17.84235464 -13.61789643 H 16.11387414 15.25213347 -19.19453275 N 16.24295049 16.96823245 -15.50370461 C 16.81186597 16.32951860 -17.42583581 C 16.92852890 15.81037333 -18.73501716 N 17.49011618 17.46964305 -15.58455167 C 17.88417362 17.06739502 -16.82276688 C 18.11752803 16.05316866 -19.39980053 H 18.24527526 15.68248850 -20.41673275 C 19.09746770 17.28962940 -17.51363116 C 19.18939096 16.77795922 -18.79645314 H 19.91485106 17.84213110 -17.05184810 H 20.10209747 16.92934498 -19.37307510 14 Lattice="25.631378639999998 0.0 0.0 0.0 25.631378639999998 0.0 0.0 0.0 25.631378639999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-296.68678316 molecule_idx=812 crystal_idx=700 pbc="F F F" O 10.76523613 15.55891329 -13.93441430 O 11.10780137 15.37590573 -11.74871822 N 11.25711760 15.01623815 -12.92550787 C 12.07489812 13.85530117 -13.18455067 H 12.13032912 13.63037119 -15.36043813 C 12.42898434 13.27731363 -14.38081015 O 12.59540992 13.19532428 -12.11377923 C 13.23659378 12.16570867 -14.03248634 C 13.31297078 12.14647522 -12.65440769 H 13.71002885 11.44739234 -14.69233386 O 13.81276243 11.47851276 -10.44319275 C 13.99623720 11.19382561 -11.76719098 H 14.29347976 10.78477492 -9.94259856 O 14.65110439 10.24689673 -12.19252493 34 Lattice="43.108526160000004 0.0 0.0 0.0 43.108526160000004 0.0 0.0 0.0 43.108526160000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-338.28618624 molecule_idx=813 crystal_idx=701 pbc="F F F" H 17.79168745 19.28051789 -23.93272931 H 18.57276913 18.06223460 -25.08933913 C 18.61417349 18.58694432 -24.13265571 H 18.92333089 18.17875352 -21.95049783 H 19.14337092 21.38810605 -24.64067991 C 19.29046760 17.93157468 -22.94868467 H 19.73774674 16.94247922 -23.05521045 C 19.81866472 21.39969217 -23.78437595 O 19.89629096 23.75623324 -23.86342198 N 19.94462312 18.99966194 -23.69550706 C 20.25181655 20.24631255 -23.19936252 C 20.25801563 22.69595359 -23.31541649 C 21.18527726 20.27252048 -22.00225517 C 21.19176490 22.73442222 -22.11597245 H 21.25342753 23.03212008 -19.22920581 O 21.54043911 19.19343467 -21.49135867 N 21.50846804 23.99989832 -21.67937735 H 21.58754255 26.03064144 -22.43253985 C 21.61688627 21.57940738 -21.48551008 C 22.06765034 25.05498352 -22.51950645 C 22.15880727 22.42620051 -19.18746407 H 22.36508763 24.76870116 -23.53011667 C 22.48770891 21.60800454 -20.28384566 H 22.70831571 23.11432355 -17.21858499 H 22.92483580 25.05444244 -20.42489954 C 22.84820575 24.48961538 -21.35633535 C 22.98083448 22.47438680 -18.05829475 C 23.65724440 20.82737845 -20.21629230 H 23.68377543 23.81804719 -21.56568133 H 23.91636471 20.18022504 -21.05214264 C 24.15086545 21.70790957 -18.00933390 C 24.48388623 20.88476342 -19.09140274 H 24.79960587 21.75115452 -17.13372878 H 25.39019621 20.27910234 -19.05841743 15 Lattice="24.55477416 0.0 0.0 0.0 24.55477416 0.0 0.0 0.0 24.55477416" Properties=species:S:1:pos:R:3 dft_energy_ryd=-369.76189731 molecule_idx=814 crystal_idx=702 pbc="F F F" O 10.53162745 14.59029418 -11.69890042 N 10.56768583 14.14333619 -13.03759042 N 11.30572200 13.82000811 -10.87380919 C 11.36717405 13.08688207 -12.99478355 H 11.45721160 12.44877003 -14.96320329 N 11.69231817 12.21410192 -13.99822751 C 11.82845845 12.89298132 -11.65627259 H 12.53417738 12.16785276 -9.27287881 C 12.70433773 11.78653582 -11.28868571 N 12.96228895 11.57808604 -9.97855159 O 12.97333442 10.10637228 -14.55546405 S 13.17332029 11.31865429 -13.80124138 N 13.19752532 10.97751464 -12.20311186 H 13.57044567 10.81212882 -9.70767161 O 14.27949809 12.20160687 -14.11473336 19 Lattice="28.8514548 0.0 0.0 0.0 28.8514548 0.0 0.0 0.0 28.8514548" Properties=species:S:1:pos:R:3 dft_energy_ryd=-283.81175892 molecule_idx=815 crystal_idx=703 pbc="F F F" H 11.05753367 14.69574948 -14.85348803 H 11.28017884 13.84766993 -13.40179713 N 11.16796699 13.77800878 -14.41600162 O 12.19237102 13.01636621 -16.54892389 S 12.43097937 12.92248358 -15.11856290 O 12.48231416 11.65643238 -14.40773227 H 13.63679820 15.24671113 -16.34152418 C 13.92539365 13.81389469 -14.74944163 C 14.26156693 14.95135319 -15.49851750 H 14.49181305 12.49103583 -13.14616160 C 14.74950694 13.39486575 -13.69664097 C 15.40077826 15.68114145 -15.17787519 H 15.66754695 16.56026474 -15.76715285 C 15.89438976 14.12016239 -13.37933919 C 16.22974512 15.28334188 -14.10484561 H 16.54622431 13.78276956 -12.57119660 N 17.38551256 15.99204156 -13.80875887 H 17.44271346 16.94428021 -14.15594073 H 17.78757771 15.85233806 -12.88701012 32 Lattice="46.500168959999996 0.0 0.0 0.0 46.500168959999996 0.0 0.0 0.0 46.500168959999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-571.29079136 molecule_idx=816 crystal_idx=704 pbc="F F F" H 17.82014276 22.60147352 21.58007353 H 18.18602806 23.78785634 20.30925838 C 18.63038660 23.18129426 21.11071645 S 18.78321860 25.59662463 22.57759079 H 19.33280430 22.46736284 20.65659327 C 19.35811249 24.02661441 22.11108046 H 19.51703773 27.92050874 24.07854135 H 19.95946679 26.99189980 25.52720309 C 20.09281491 25.87772500 23.68086071 C 20.19986854 27.15188307 24.46460096 C 20.50408985 23.72635447 22.81959080 C 20.92019547 24.77342793 23.70655809 H 21.22700045 27.54375037 24.41303037 S 21.37532688 22.19225501 22.69484438 S 22.34511389 24.62338733 24.74190020 C 23.05064345 22.75064599 22.83022586 C 23.44550350 23.74550112 23.66592409 S 24.15103401 21.87276084 21.75424840 S 25.12081684 24.30390562 23.80130046 H 25.26915423 18.95238857 22.08312988 C 25.57595884 21.72272896 22.78958846 C 25.99206420 22.76980816 23.67654950 C 26.29628076 19.34426498 22.03156531 C 26.40333930 20.61842883 22.81529522 H 26.53668248 19.50426325 20.96896477 H 26.97911522 18.57563703 22.41760708 C 27.13804103 22.46954178 24.38507000 H 27.16334628 24.02877127 25.83957977 S 27.71293612 20.89953112 23.91856188 C 27.86576559 23.31485810 25.38543538 H 28.31014040 22.70829147 26.18687882 H 28.67600429 23.89468900 24.91606622 60 Lattice="35.69845608000001 0.0 0.0 0.0 35.69845608000001 0.0 0.0 0.0 35.69845608000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-682.59198117 molecule_idx=817 crystal_idx=704 pbc="F F F" C 14.42820200 18.82775922 -17.87333218 C 14.46784388 17.93052448 -16.72970169 C 14.51640898 18.02220151 -19.08028008 C 14.57986543 16.57024579 -17.23034628 C 14.60920375 16.62667649 -18.68330208 C 15.07369337 20.06869238 -17.81207079 C 15.15138742 18.30800556 -15.56745053 C 15.24593431 18.48760149 -20.18131687 C 15.37201215 15.63720531 -16.54955885 C 15.42996655 15.74922690 -19.40218249 C 15.78331753 20.46038169 -16.60540266 C 15.82092128 19.59735424 -15.50370788 C 15.83061727 20.55196060 -18.95567298 C 15.91522190 19.77668535 -20.11805020 C 15.97402194 17.33958183 -14.86069434 C 16.08206183 16.02930339 -15.34255067 C 16.09742798 17.57600770 -20.92789101 C 16.18771245 16.23240036 -20.54574953 C 16.22450152 14.72673761 -17.29672809 C 16.25268179 14.78146762 -18.69527378 C 16.97925760 21.18488318 -17.00345033 C 17.00803885 21.24246424 -18.45552842 C 17.05761485 19.42576169 -14.75877058 C 17.15187364 18.03067042 -14.36093314 C 17.18047582 19.66194731 -20.82562622 C 17.29292221 18.30161898 -21.32616893 C 17.37317025 15.36044511 -15.34374238 C 17.46102132 14.55564198 -16.55124350 C 17.47845282 15.56339405 -20.54581116 C 17.51816134 14.66720656 -19.40204573 C 18.16953971 21.02050026 -16.28566073 C 18.20925156 20.12430988 -15.14189578 C 18.22668596 21.13205730 -19.13646320 C 18.31453946 20.32726032 -20.34396476 C 18.39478497 17.38608820 -14.36153470 C 18.50723004 16.02576069 -14.86207821 C 18.53582859 17.65703201 -21.32677499 C 18.63009439 16.26193943 -20.92893599 C 18.67966701 14.44523609 -17.23217740 C 18.70844830 14.50282163 -18.68425662 C 19.43502119 20.90623981 -16.99243320 C 19.46320347 20.96096974 -18.39097879 C 19.49999256 19.45530683 -15.14195746 C 19.59028016 18.11170399 -14.75981131 C 19.60564688 19.65840316 -20.34515860 C 19.71368154 18.34812532 -20.82701952 C 19.77248362 15.91102398 -15.56965060 C 19.85708502 15.13574420 -16.73202748 C 19.86679126 16.09034982 -20.18399812 C 19.90439175 15.22732034 -19.08230380 C 20.25773954 19.93848832 -16.28552057 C 20.31569956 20.05049860 -19.13814556 C 20.44177321 17.20010386 -15.50638656 C 20.53630969 17.37970859 -20.12025199 C 20.61400846 15.61901497 -17.87563253 C 21.07849741 19.06102378 -17.00439993 C 21.10783713 19.11746349 -18.45735519 C 21.17129704 17.66550020 -16.60743001 C 21.21986650 17.75718542 -18.95800823 C 21.25950719 16.85994185 -17.81437989 3 Lattice="10.00087452 0.0 0.0 0.0 10.00087452 0.0 0.0 0.0 10.00087452" Properties=species:S:1:pos:R:3 dft_energy_ryd=-143.91664672 molecule_idx=818 crystal_idx=704 pbc="F F F" S 3.81457098 4.17926338 -4.39886867 C 5.00000457 5.00008031 -4.99989149 S 6.18542443 5.82065631 -5.60123983 42 Lattice="35.19624528 0.0 0.0 0.0 35.19624528 0.0 0.0 0.0 35.19624528" Properties=species:S:1:pos:R:3 dft_energy_ryd=-384.06855318 molecule_idx=819 crystal_idx=705 pbc="F F F" H 14.94229134 18.94719909 -17.10734470 H 15.13258686 19.41701005 -19.44637952 H 15.46350772 18.13839342 -20.62166908 C 15.50142348 18.01996402 -17.24776466 C 15.82476221 18.60027931 -19.69178936 C 15.85058575 17.61550085 -18.54400339 H 15.85623154 17.79278317 -15.13712573 H 15.88688702 15.42497575 -20.53077201 C 16.02165462 17.36326083 -16.12748291 H 16.34027645 20.61283279 -17.72407766 C 16.48703345 16.36638829 -18.67444564 C 16.80320490 15.73793319 -20.00629850 C 16.90600595 16.28517975 -16.27385397 C 17.00830981 15.71108355 -17.55528147 H 17.14835612 20.31324011 -20.11679016 C 17.27423299 19.22781736 -19.99359947 S 17.33492044 20.91917487 -15.52210451 H 17.34857324 16.43520644 -20.66015550 C 17.36896814 20.71394729 -17.34726071 H 17.36855542 13.58245089 -17.37361012 H 17.54905411 16.35337921 -14.23461763 H 17.63800896 18.83368227 -20.95244543 H 17.81852540 21.60461363 -17.81347040 C 17.81810530 14.47312214 -17.83981161 H 17.83849998 18.75187722 -14.52690993 S 17.85214148 14.26789664 -19.66497110 C 17.91282255 15.95924912 -15.19346936 H 18.03871028 14.87382535 -15.07028060 C 18.17876052 19.47597970 -17.63178337 C 18.28106582 18.90188194 -18.91322154 C 18.38385930 19.44914943 -15.18076900 C 18.70003726 18.82067998 -16.51261473 H 18.84679651 14.57423956 -17.46300421 C 19.16541058 17.82380351 -19.05958660 H 19.30018136 19.76209816 -14.65631166 H 19.33084779 17.39428326 -20.04993955 C 19.33647906 17.57155758 -16.64306677 C 19.36230214 16.58679395 -15.49527078 C 19.68565044 17.16710608 -17.93931191 H 19.72354779 17.04868270 -14.56538897 H 20.05448670 15.77006376 -15.74067515 H 20.24478854 16.23986318 -18.07972012 33 Lattice="35.19449892 0.0 0.0 0.0 35.19449892 0.0 0.0 0.0 35.19449892" Properties=species:S:1:pos:R:3 dft_energy_ryd=-367.3187153 molecule_idx=820 crystal_idx=706 pbc="F F F" H 13.84262324 18.82553218 -17.28633608 H 14.78928074 17.37648087 -16.89088183 C 14.85988689 18.41451415 -17.24634848 H 14.95051450 17.89019044 -19.35699203 H 15.42310092 18.99192158 -16.49866803 C 15.51845570 18.48749311 -18.62839073 H 15.55110761 19.52602349 -18.98940283 O 16.61174630 15.53908681 -18.56560562 H 16.86469021 17.31191300 -20.69764982 C 16.97981606 17.96910916 -18.66652946 C 17.07679038 16.56604147 -18.08422155 H 17.28359152 14.07040459 -16.16909792 H 17.36937430 19.00594899 -20.50009667 C 17.51242359 17.98507481 -20.11666955 C 17.82558004 18.81714704 -17.72502312 N 17.86480457 16.63876765 -16.90834104 O 18.02099354 17.65281723 -14.40308175 O 18.01617062 20.02654710 -17.79018615 H 18.16655257 13.97689578 -17.68445550 N 18.27789476 17.97702765 -16.67870484 H 18.28576487 20.53084698 -15.29563977 C 18.27886423 14.19960493 -16.61461040 C 18.40435709 18.39365658 -15.29511346 C 18.75918747 15.60892339 -16.42155097 C 18.98004376 17.56721638 -20.25084654 H 19.00621078 13.52705780 -16.14828679 C 19.03160861 19.74592502 -15.10240857 H 19.14291750 16.54588571 -19.87680126 H 19.28556793 17.58665451 -21.30532495 H 19.38066717 19.81282202 -14.06617500 H 19.63996004 18.24909915 -19.69501576 O 19.80987142 15.93240208 -15.88734207 H 19.84885283 19.91024008 -15.81347352 46 Lattice="38.29487004 0.0 0.0 0.0 38.29487004 0.0 0.0 0.0 38.29487004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-516.64920254 molecule_idx=821 crystal_idx=707 pbc="F F F" H 15.97976743 19.02362572 -20.96147349 H 16.15000780 21.51821514 -20.98052921 H 16.85410411 22.30017265 -16.62693356 H 16.97754029 19.00607417 -19.46945718 C 17.00573447 19.02264304 -20.57054463 O 17.09865051 21.39946996 -18.49472157 H 17.15630442 19.79240079 -16.39051294 C 17.24506999 21.55669960 -20.88622981 H 17.25446873 23.23184511 -19.51837909 H 17.52996676 17.57641038 -22.14589413 H 17.65584254 22.17136484 -21.70109689 C 17.61876531 21.75043240 -17.20484393 C 17.64081447 22.19433050 -19.56046694 N 17.74423209 20.20000088 -21.05063008 H 17.88106430 17.00716940 -20.47558517 C 17.86425884 17.88392864 -21.13497686 S 18.01384087 17.30035706 -16.65858077 C 18.00398731 20.48862474 -16.44244329 H 18.27690687 20.77391689 -15.40603371 H 18.49572726 22.41266258 -17.31462513 H 18.74312662 22.22179580 -19.49735127 C 19.05576576 19.89207414 -21.30010169 N 19.10301238 19.77620807 -17.07356581 N 19.18858883 18.51540372 -21.21803526 C 19.23583952 18.39953629 -16.99150523 H 19.54846004 16.06981107 -18.79425529 H 19.79586211 15.87893352 -20.97698805 H 20.01470071 17.51768976 -22.88557810 C 20.28761953 17.80298460 -21.84916404 S 20.27776676 20.99125203 -21.63302911 C 20.42733833 20.40767814 -17.15662285 H 20.41054866 21.28443365 -17.81601693 N 20.54737247 18.09160876 -17.24097576 C 20.65078921 16.09727668 -18.73114964 C 20.67284394 16.54117090 -21.08675966 H 20.63575950 16.12023888 -16.59050705 H 20.76164415 20.71519301 -16.14570981 H 21.03713597 15.05974826 -18.77322367 C 21.04653570 16.73490022 -17.40537883 H 21.13531113 18.49921066 -21.90109272 O 21.19298031 16.89215987 -19.79688107 C 21.28587418 19.26897037 -17.72106099 H 21.31406745 19.28553131 -18.82215320 H 21.43750715 15.99143134 -21.66468079 H 22.14160302 16.77339077 -17.31107820 H 22.31184546 19.26797672 -17.33012949 27 Lattice="38.93911812 0.0 0.0 0.0 38.93911812 0.0 0.0 0.0 38.93911812" Properties=species:S:1:pos:R:3 dft_energy_ryd=-391.47852003 molecule_idx=822 crystal_idx=708 pbc="F F F" H 15.84211007 22.36141086 -21.02543432 O 15.90971665 23.54167661 -18.91987245 H 16.71740529 22.24269157 -16.61018723 C 16.79396603 22.71286887 -18.70226112 C 16.77823811 21.79156133 -21.01792881 H 16.61617162 20.74689380 -21.31065742 N 17.29371033 21.82744744 -19.65050356 H 17.50135456 22.24448444 -21.71056300 C 17.47868545 22.51160447 -17.35530542 H 17.94733398 23.45526742 -17.04599967 C 18.29372747 20.95995828 -19.22704413 S 18.72192719 21.18189968 -17.52649987 N 18.82138872 20.08524817 -20.03005308 H 19.35935669 18.85698314 -21.93343948 N 19.75561539 19.29531926 -19.37950984 N 20.06612124 18.26905988 -21.50742486 C 20.31378579 18.40855652 -20.17921197 H 20.53343733 17.51777662 -22.00527477 C 21.28612487 17.46229911 -19.58765957 H 21.19466429 18.26061975 -17.57155890 C 21.63364206 17.50282062 -18.22191080 N 21.80819808 16.53340242 -20.41969677 N 22.49208439 16.62698289 -17.68067565 C 22.66738849 15.65580708 -19.87222844 C 23.00760206 15.70153115 -18.51834487 H 23.08967133 14.89569770 -20.53406709 H 23.70903821 14.98259673 -18.08915256 10 Lattice="16.39286964 0.0 0.0 0.0 16.39286964 0.0 0.0 0.0 16.39286964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-140.24249981 molecule_idx=823 crystal_idx=709 pbc="F F F" H 6.75133892 8.11355448 -8.84644527 O 7.19257351 8.22803892 -9.73996274 H 7.63827507 6.91812261 -6.91811815 N 7.57441486 7.90489762 -7.17123876 H 7.42505195 8.44148229 -6.31765274 C 8.50887333 8.35789731 -9.42697631 H 9.01349330 9.38874883 -7.63245956 C 8.77425478 8.35203780 -7.90944380 H 9.67408975 7.74836778 -7.72232412 O 9.39124955 8.49046733 -10.25899354 17 Lattice="26.69697576 0.0 0.0 0.0 26.69697576 0.0 0.0 0.0 26.69697576" Properties=species:S:1:pos:R:3 dft_energy_ryd=-196.2708363 molecule_idx=824 crystal_idx=710 pbc="F F F" O 10.26620043 13.95773393 -14.46484102 H 10.86899929 12.66416769 -11.77178047 C 11.49058188 13.89442591 -14.39946271 C 11.92238399 12.75894098 -12.03776494 C 12.29711212 13.32810499 -13.24513935 N 12.39356010 14.34596066 -15.40025428 H 12.68983246 11.85801055 -10.22545837 C 12.94709031 12.31421197 -11.18109057 C 13.60946859 14.10755766 -14.94172346 C 13.64386495 13.46428005 -13.60016989 C 14.29603296 12.44511071 -11.53749314 H 14.63402940 14.84873602 -16.54625563 C 14.66603905 13.03096109 -12.76243490 N 14.72512329 14.42305984 -15.62934385 H 15.06808891 12.08825974 -10.85522087 H 15.64657883 14.22477111 -15.25934259 H 15.71976451 13.13045824 -13.02697507 15 Lattice="24.26662476 0.0 0.0 0.0 24.26662476 0.0 0.0 0.0 24.26662476" Properties=species:S:1:pos:R:3 dft_energy_ryd=-260.83324394 molecule_idx=825 crystal_idx=711 pbc="F F F" O 10.28658607 11.96802434 -13.71747282 N 10.54668099 12.86823046 -12.76020455 H 10.81937193 14.83089997 -11.41853946 N 11.43918005 10.90950917 -13.65827095 O 11.43760387 9.97764158 -14.44621192 N 11.60251932 14.55159775 -10.83503412 C 11.66433386 12.52036255 -12.13296419 H 11.87237279 15.11305444 -10.03441494 C 12.22745315 11.32599296 -12.66136172 C 12.20365629 13.33843533 -11.00166021 O 13.13346586 12.92466230 -10.29125449 H 13.19962757 9.52685391 -12.04297964 C 13.45882859 10.56085610 -12.31523498 H 13.96562416 11.05514277 -11.48066675 H 14.12668268 10.51272350 -13.18771632 22 Lattice="26.27562672 0.0 0.0 0.0 26.27562672 0.0 0.0 0.0 26.27562672" Properties=species:S:1:pos:R:3 dft_energy_ryd=-242.69460838 molecule_idx=826 crystal_idx=712 pbc="F F F" O 10.90646567 15.07302660 -13.39650866 H 11.01262085 13.03113845 -14.84067534 N 11.92351371 13.32372976 -14.48928972 C 11.91444721 14.40306873 -13.65632920 H 12.02757223 10.69147593 -13.65432720 H 12.50929950 14.75482978 -11.04076297 H 12.88446269 10.72487886 -11.40280430 C 12.95099776 11.27032281 -13.47734204 C 12.99620036 11.62746703 -12.01232940 H 13.00845245 11.88059059 -15.53182650 C 13.03534915 12.37072488 -14.55014761 H 13.16146975 12.57933150 -10.20791264 C 13.15253143 12.74967615 -11.28962493 C 13.27353574 14.73683103 -13.03165471 C 13.30938021 14.22205033 -11.58155032 H 13.31911117 15.83336186 -12.99913448 H 13.77932954 10.56942227 -13.67878497 H 14.25331072 14.56456022 -11.12145953 C 14.40364375 13.05636548 -14.47662172 N 14.39828186 14.26285739 -13.84281455 H 15.31137398 14.69498453 -13.70940803 O 15.41489254 12.52554797 -14.95493334 23 Lattice="37.865741760000006 0.0 0.0 0.0 37.865741760000006 0.0 0.0 0.0 37.865741760000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-350.6852477 molecule_idx=827 crystal_idx=713 pbc="F F F" H 18.27626147 16.46636433 -19.24165567 S 18.33524693 19.51870070 -22.76868549 H 18.37430266 14.65759868 -17.52840374 H 18.58791031 21.65269863 -23.99990851 N 18.57208423 18.70595914 -20.18426590 C 18.59049710 16.68727833 -18.22328434 C 18.61080849 19.69143480 -21.05382958 C 18.64912828 15.67832050 -17.26092702 C 18.63179995 21.21733805 -23.00741616 C 18.88737259 19.08561826 -18.89970037 N 18.89935500 21.00744765 -20.74746932 C 18.93942763 18.01011889 -17.88699868 C 18.90813173 21.85934377 -21.84580358 C 19.06140464 15.97501540 -15.95545633 H 19.10759532 15.18688355 -15.20329698 C 19.15425935 21.37625192 -19.36483578 N 19.15678566 20.33372496 -18.49766379 H 19.12744790 22.90829704 -21.66529931 S 19.40899732 22.96608406 -18.96503313 C 19.35366191 18.30035086 -16.57202036 C 19.41665626 17.28730953 -15.61630773 H 19.62234706 19.32611052 -16.32610662 H 19.74662648 17.51985871 -14.60374008 28 Lattice="36.458810639999996 0.0 0.0 0.0 36.458810639999996 0.0 0.0 0.0 36.458810639999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-340.72477679 molecule_idx=828 crystal_idx=714 pbc="F F F" H 16.19164839 16.49132057 -19.27835636 H 16.36013433 14.78131542 -21.07649988 S 16.80390558 19.28417222 -18.48938017 H 16.91942253 18.96120823 -15.89227648 H 16.94945472 21.61579325 -18.69231048 C 17.14202119 16.32287272 -19.78696821 C 17.24046590 15.36044937 -20.79454585 H 17.31281945 21.19357984 -16.17556948 H 17.39343241 17.80915649 -14.62510847 C 17.67561876 20.87931130 -18.31197704 C 17.76724386 18.38388260 -15.48773058 C 18.12715734 21.30476407 -16.90517222 S 18.19360354 17.12870791 -16.72704416 C 18.20471919 18.10235110 -18.30785946 C 18.26586902 17.07755356 -19.41557016 H 18.39982863 22.37130071 -16.93962727 C 18.46815550 15.12884924 -21.43000816 H 18.52220329 19.92053924 -14.17306021 H 18.53266682 20.88088179 -19.00142722 H 18.54606585 14.37077685 -22.21006340 C 18.88818804 19.31101444 -15.01527748 H 19.10891379 18.72234728 -18.31441701 C 19.49056832 16.84309806 -20.05713160 C 19.59427564 15.87081936 -21.05785145 S 19.60724027 20.43131136 -16.26607676 H 19.74981929 18.72732028 -14.65992876 H 20.36672502 17.41819366 -19.75245956 H 20.55732507 15.68660094 -21.53579398 20 Lattice="34.5662856 0.0 0.0 0.0 34.5662856 0.0 0.0 0.0 34.5662856" Properties=species:S:1:pos:R:3 dft_energy_ryd=-524.29965789 molecule_idx=829 crystal_idx=715 pbc="F F F" H 12.75997215 17.48178659 -15.37534117 C 13.75724153 17.11051891 -15.60494506 H 13.69518647 15.14181971 -14.69569724 C 14.24174601 15.90284387 -15.24991452 S 14.81608151 18.15986740 -16.49689139 S 15.87377343 15.53434522 -15.71715870 C 16.16505184 17.04393250 -16.55499652 N 16.67409220 19.55760752 -18.01533326 S 17.32489132 20.70951298 -18.99058660 C 17.35480815 17.31987608 -17.23567536 C 17.56524270 18.54344435 -17.97657071 N 18.72753181 19.99154318 -19.39589171 C 18.46164943 16.39081970 -17.29478445 C 18.74742821 18.80301409 -18.77403754 N 18.48959086 15.21113778 -16.63752784 C 19.66244879 16.63109264 -18.07037418 C 19.87960766 17.84577897 -18.90200803 S 19.93570273 14.51585373 -16.99548230 N 20.56864516 15.64618120 -17.97941241 O 20.87293635 18.03265196 -19.61099940 25 Lattice="33.19983828 0.0 0.0 0.0 33.19983828 0.0 0.0 0.0 33.19983828" Properties=species:S:1:pos:R:3 dft_energy_ryd=-392.01896836 molecule_idx=830 crystal_idx=716 pbc="F F F" H 14.67138443 15.04725296 -14.90771836 H 14.91720646 15.12647460 -13.13070344 C 15.41054292 15.16643480 -14.10809326 H 15.84940104 19.09323234 -14.86577429 H 16.02278517 20.11176025 -17.12628640 C 16.01971918 18.46874997 -15.73970373 C 16.12100851 19.03260671 -17.01221294 H 16.15662140 14.35833842 -14.15491082 O 16.12986515 14.47178466 -19.08570129 N 16.02036090 16.48638726 -14.28404306 C 16.14097859 17.07868537 -15.57731356 C 16.32754776 18.22355655 -18.13636376 H 16.38849367 18.64110835 -19.14069581 C 16.33541854 16.25382070 -16.69267479 C 16.42476062 16.84157683 -17.95668350 O 16.34744885 16.52044161 -20.57621691 H 16.40548985 15.17079243 -16.59290821 S 16.71456267 15.77877859 -19.37467010 O 16.99428678 16.11220981 -12.29232422 N 16.94890365 16.85620140 -13.28382669 O 17.61139911 17.88694308 -13.46521728 C 18.50210453 15.59170412 -19.35951557 H 18.75228276 14.98730038 -20.24086623 H 18.78721213 15.07168263 -18.43803910 H 18.96256761 16.58452843 -19.41988898 20 Lattice="25.166846879999998 0.0 0.0 0.0 25.166846879999998 0.0 0.0 0.0 25.166846879999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-268.17814359 molecule_idx=831 crystal_idx=717 pbc="F F F" H 10.33596635 13.05084209 -14.73633249 S 10.43478511 12.08616747 -12.51934882 H 10.87576247 11.33574572 -14.80483620 C 10.95572651 12.28336661 -14.25547072 H 11.83369660 12.56045958 -10.23053046 O 11.89922421 15.17973622 -14.24365258 H 12.11840466 10.36270529 -12.20341066 C 12.12430885 11.45552822 -12.08854702 C 12.40656538 12.75549775 -14.15666176 C 12.47760527 14.23857703 -13.73426562 C 12.58685210 11.90297065 -10.68265212 H 12.72704504 11.04245664 -10.01734221 H 12.93181145 12.63028122 -15.11848248 N 13.09008403 12.03353416 -13.06810425 O 13.30880561 14.35325556 -12.64960253 C 13.91258010 12.66862939 -10.91324357 C 13.91839817 13.02352508 -12.39226674 H 14.00011138 13.57109300 -10.29666886 H 14.78268390 12.03164456 -10.70393078 H 14.92647821 13.08087914 -12.83154553 15 Lattice="23.72520024 0.0 0.0 0.0 23.72520024 0.0 0.0 0.0 23.72520024" Properties=species:S:1:pos:R:3 dft_energy_ryd=-396.61718034 molecule_idx=832 crystal_idx=718 pbc="F F F" O 9.20356495 10.18988612 -11.56724717 H 9.38607433 13.10591250 -11.75513744 O 9.66322022 11.44944738 -9.45483745 S 10.07530688 11.02092429 -10.76984212 N 10.22381634 12.52622392 -11.70038459 H 11.32036246 13.79645680 -12.93148970 C 11.33563080 12.88026635 -12.33934456 N 11.57063831 10.46682838 -10.76005770 C 12.50661762 12.13955886 -12.27042897 C 12.58926821 10.94044498 -11.44177454 O 13.50698515 13.64135354 -13.72904411 N 13.63502965 12.63717933 -13.01573146 O 13.74134864 10.28432219 -11.33329323 H 14.39809780 10.80088195 -11.91364977 O 14.73776373 12.01403851 -12.91146217 43 Lattice="32.038297199999995 0.0 0.0 0.0 32.038297199999995 0.0 0.0 0.0 32.038297199999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-285.11738091 molecule_idx=833 crystal_idx=719 pbc="F F F" H 13.15790021 18.12298890 -14.89352605 H 13.17709779 17.55644067 -17.38805446 H 13.26888012 13.11571922 -16.71565050 O 13.57913350 14.03513244 -16.79321161 H 13.93402036 19.17020966 -17.52615615 H 13.95992345 15.99272718 -15.68582913 C 14.13701015 18.09355358 -17.41788621 H 14.16705896 19.58688171 -15.07216314 C 14.19238122 18.49299646 -14.94960107 H 14.68202567 17.76127860 -18.31286708 H 14.68269191 18.25605676 -13.99389975 H 14.92031335 13.44123930 -14.67306866 C 14.93846178 17.83627696 -16.12750503 O 14.94936276 15.58744653 -13.50947491 C 14.99820602 16.30933472 -15.86099465 C 15.02417039 13.99833427 -16.80101528 H 15.34382215 13.35423820 -17.63562598 H 15.45553299 15.80266790 -18.00177954 H 15.51542611 15.38437774 -12.74226511 C 15.60238579 15.41727579 -16.98667837 C 15.68074346 13.54196565 -15.45986107 C 15.82721082 15.88852377 -14.61841796 H 16.17817992 19.52743800 -16.60243936 H 16.20841359 12.58313184 -15.56622086 C 16.33157286 18.49538867 -16.24411731 H 16.50895754 16.70025077 -14.30993736 C 16.67320239 14.68644828 -15.12069893 H 16.77682325 18.58677611 -15.23791481 H 16.89140715 17.54866161 -18.12462011 C 17.08572548 15.20924620 -16.54589772 C 17.34515562 17.78178228 -17.14796699 H 17.38972423 13.16598608 -17.37438862 H 17.38923060 13.97797229 -13.19626223 C 17.79295736 14.28942379 -14.17345114 C 17.85726638 14.15788015 -17.36648419 C 17.95461362 16.50717476 -16.53435676 H 17.95773189 14.49872308 -18.40833804 H 18.17152529 18.47954715 -17.35430606 H 18.26657127 16.74049694 -15.50276894 H 18.36877699 13.44170131 -14.57375098 H 18.48597791 15.12805752 -14.00251764 H 18.87195122 14.04390834 -16.95649188 H 18.88669595 16.29055822 -17.07775788 18 Lattice="25.507545840000002 0.0 0.0 0.0 25.507545840000002 0.0 0.0 0.0 25.507545840000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-248.59784892 molecule_idx=834 crystal_idx=720 pbc="F F F" H 10.38236440 13.98406205 -10.69525418 H 10.03089019 12.10329055 -11.87632200 O 10.53914966 13.19580819 -10.14566942 H 10.50745568 11.17676137 -10.42762052 C 10.73211598 12.07199500 -11.02550201 O 11.47131040 13.09937444 -13.90558091 C 12.16472811 11.96785818 -11.55139778 H 12.32313497 10.99876772 -12.04984394 S 12.48639564 13.28815586 -12.80286073 H 12.89452437 12.10442266 -10.73901339 H 13.67723920 13.24013488 -15.40069107 H 13.84898148 11.47200099 -13.61404170 C 14.06137802 12.53234472 -13.41024968 C 14.51069140 13.23938673 -14.67809350 H 14.80885573 12.62233396 -12.60800129 O 14.90531315 14.58414110 -14.33367640 H 14.80077205 15.13809920 -15.12621687 H 15.36268417 12.68904703 -15.11794921 23 Lattice="35.902251 0.0 0.0 0.0 35.902251 0.0 0.0 0.0 35.902251" Properties=species:S:1:pos:R:3 dft_energy_ryd=-260.65988078 molecule_idx=835 crystal_idx=721 pbc="F F F" H 12.54903296 17.87850228 -16.13516237 O 13.19486124 18.38225330 -16.67613869 C 14.37208186 17.66735733 -16.62346235 O 14.46592235 16.60829335 -16.01782689 H 15.07059659 18.78973420 -18.29893176 C 15.48157456 18.38180794 -17.36337394 H 15.75130154 19.25907682 -16.74908178 H 16.52030983 16.80463121 -18.42656108 C 16.71875625 17.51367434 -17.60845648 H 16.91454911 16.90454823 -16.71420875 H 17.72092665 19.02370945 -18.80053992 C 17.94734631 18.36129115 -17.94725574 H 18.17371207 19.02364479 -17.09400913 H 18.97995671 16.90442043 -19.18019046 C 19.17585889 17.51362145 -18.28614519 H 19.37428775 16.80461392 -17.46793757 H 20.14325112 19.25885357 -19.14576927 C 20.41299670 18.38169319 -18.53131527 H 20.82388841 18.78976612 -17.59586566 O 21.42895737 16.60777446 -19.87611144 C 21.52253839 17.66727495 -19.27089792 O 22.69957457 18.38250783 -19.21888113 H 23.34542157 17.87865254 -19.75958008 32 Lattice="37.476515160000005 0.0 0.0 0.0 37.476515160000005 0.0 0.0 0.0 37.476515160000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-330.64734544 molecule_idx=836 crystal_idx=722 pbc="F F F" H 15.03005506 20.36028956 -19.65137920 H 15.74829313 20.34969225 -16.90361619 C 15.99133226 20.68826012 -19.24195153 H 16.15273249 22.95572135 -19.93358461 C 16.39954474 20.67198335 -17.72269623 C 16.62393179 22.11968522 -19.40637812 H 16.87830552 22.94392148 -17.18590675 C 17.02517150 22.11065824 -17.88136044 C 17.39196718 20.04213323 -19.61444909 S 17.44586220 18.68989304 -20.77653524 C 17.79106599 20.02805727 -18.08489202 H 17.89925648 16.11612165 -19.18428781 C 18.01713758 21.48187916 -19.77455734 H 18.25878575 19.17791045 -17.57703067 C 18.41547130 21.46436667 -18.25203583 H 18.66697248 21.77907354 -20.60399467 C 18.95860683 16.22947224 -18.93449088 H 18.93717310 16.90378941 -16.65406756 H 19.39081391 21.77125232 -17.86013219 S 19.45299585 18.28545903 -21.05337031 C 19.53871006 16.68431461 -17.54323167 C 19.91305610 17.25081380 -19.65796693 H 19.89020675 14.08255865 -19.35536658 C 20.06685040 15.11724199 -19.04343181 C 20.50291680 17.70346543 -18.26088146 H 20.67475473 18.74531849 -17.96910254 C 20.64678046 15.56632659 -17.64783892 H 20.94092647 14.88980711 -16.83848597 C 21.03162602 16.12915056 -19.76621745 H 21.61675172 15.92357802 -20.66880433 C 21.60581138 16.58480675 -18.37292224 H 22.66926815 16.72613235 -18.15216730 16 Lattice="24.30922536 0.0 0.0 0.0 24.30922536 0.0 0.0 0.0 24.30922536" Properties=species:S:1:pos:R:3 dft_energy_ryd=-215.0771661 molecule_idx=837 crystal_idx=723 pbc="F F F" O 9.29916828 11.97449020 -11.97442289 H 9.44623905 13.38869849 -9.87644654 N 10.33655906 13.19554170 -10.32451602 C 10.32784091 12.43487362 -11.44764159 H 10.70991399 11.12604976 -13.65583357 H 11.25169125 13.49084140 -9.95734697 C 11.67415365 12.15123819 -12.08678530 C 11.68863767 11.42382979 -13.28019972 H 12.86227574 10.53462840 -14.86121412 C 12.87312658 11.10898278 -13.93694761 N 12.88277130 12.57182468 -11.53556851 O 12.96240490 13.24628772 -10.42841886 C 14.06042159 12.26225489 -12.18741098 C 14.07683343 11.54794363 -13.36933497 H 14.94095886 12.63548799 -11.67289522 H 15.03856827 11.33859119 -13.83658172 15 Lattice="24.070397399999997 0.0 0.0 0.0 24.070397399999997 0.0 0.0 0.0 24.070397399999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-401.99400466 molecule_idx=838 crystal_idx=724 pbc="F F F" H 9.38706340 12.12716602 -11.93266225 O 9.49363547 11.62903126 -14.21853360 N 10.36870774 12.02636694 -12.19721046 N 10.50817972 11.97309080 -13.61210767 N 10.90485977 13.58262000 -10.53802245 C 11.31835949 12.69410171 -11.42903884 O 11.62305501 12.23378906 -14.06612455 O 12.03695041 14.00286514 -9.87551426 O 12.42745321 9.98908534 -12.10536546 C 12.74973929 12.56030658 -11.30907345 N 13.16783139 13.37460798 -10.35175643 N 13.55205169 10.46120231 -12.27404837 N 13.70192424 11.85688923 -12.04123608 O 14.57284119 9.89231576 -12.66168266 H 14.68355226 12.09276621 -11.88382783 22 Lattice="31.697598239999998 0.0 0.0 0.0 31.697598239999998 0.0 0.0 0.0 31.697598239999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-278.69921275 molecule_idx=839 crystal_idx=725 pbc="F F F" H 13.17909179 17.45512360 -16.36558255 H 13.50894900 17.07394119 -14.05463144 C 14.22920791 17.63221476 -16.08601338 C 14.45437004 17.34213563 -14.54964719 H 14.45030461 18.68144617 -16.32983533 H 14.84202654 18.23285022 -14.03260405 H 15.01336028 17.01571940 -18.94779471 C 15.16351640 16.67262287 -16.81246761 C 15.45938929 16.19937895 -14.50578110 C 15.47075109 16.43491759 -18.14439604 C 15.80684676 15.88612656 -15.83539420 H 15.82643151 15.67012056 -12.43827038 C 16.05327382 15.46920906 -13.48712125 C 16.40719745 15.41600234 -18.50437327 H 16.63312524 15.25437963 -19.55786536 C 16.72538415 14.87810679 -16.15917277 C 17.02410150 14.64086749 -17.52019640 C 16.98890942 14.43112934 -13.78713448 C 17.32253422 14.14008685 -15.11175369 H 17.43979199 13.87342393 -12.96677129 S 18.18712618 13.32980045 -17.75682117 S 18.45749501 12.91358073 -15.68955630 22 Lattice="31.4921628 0.0 0.0 0.0 31.4921628 0.0 0.0 0.0 31.4921628" Properties=species:S:1:pos:R:3 dft_energy_ryd=-551.90459837 molecule_idx=840 crystal_idx=726 pbc="F F F" O 12.23547577 16.36335980 -13.45177240 N 12.80310896 16.73338477 -14.45002420 O 12.82688792 15.66481298 -15.49185584 H 13.29406670 17.03139255 -17.02240743 O 13.32415435 17.79528851 -14.74108880 H 13.31092275 15.29881561 -17.40477819 C 13.59040051 16.04277510 -16.64518987 O 14.79530425 16.82408216 -19.05593485 C 15.06716495 16.00069917 -16.36075210 N 15.63602058 15.64333913 -15.22237643 N 15.94588326 16.86317427 -18.62279867 N 16.07479870 16.37116698 -17.23949761 O 16.96942077 17.24316957 -19.15272654 C 16.98762041 15.80645872 -15.46295746 N 17.30109000 16.24548398 -16.67898293 O 17.43955028 12.29496830 -13.35263965 O 17.71393566 14.50296886 -13.50469883 N 17.76287167 13.16448993 -14.12841929 C 18.04704294 15.56345169 -14.42722320 H 18.13168985 16.43017790 -13.75438976 O 18.11238331 13.11388713 -15.29663312 H 19.01411217 15.38655858 -14.91675865 26 Lattice="36.51458832 0.0 0.0 0.0 36.51458832 0.0 0.0 0.0 36.51458832" Properties=species:S:1:pos:R:3 dft_energy_ryd=-351.71579973 molecule_idx=841 crystal_idx=727 pbc="F F F" H 16.81185526 14.62192269 -18.05214370 H 17.56686594 22.08594727 -17.95102788 O 17.65546440 19.37550976 -14.36436254 O 17.60693115 17.17615493 -14.37275933 H 17.65059468 16.14459432 -16.51901805 N 17.69039128 18.27688169 -14.94753880 C 17.77556536 14.68474570 -18.58149953 C 17.78982161 17.05643744 -17.09132431 H 17.82742814 13.91600203 -19.35886914 C 17.83888479 18.27938209 -16.42135154 O 17.89894121 15.94288764 -19.27145818 C 17.91576124 17.06600017 -18.48667632 C 18.02522871 19.50380675 -17.06293438 C 18.07663147 18.28749771 -19.17912690 O 18.10387126 18.30804598 -20.55374583 H 18.06298861 20.41186976 -16.46922996 C 18.15942904 19.49978684 -18.45719128 O 18.38006895 20.61905024 -19.21537577 C 18.49719192 21.86024385 -18.49513760 H 18.59919400 14.54906056 -17.86258909 H 18.68090235 22.62554860 -19.25552668 H 19.32024369 18.25741026 -22.19511988 H 19.33832350 21.82220759 -17.78439826 C 19.43528048 18.15908543 -21.10945646 H 19.84305814 17.16621313 -20.86187280 H 20.09795111 18.95257567 -20.72913395 54 Lattice="49.281802920000004 0.0 0.0 0.0 49.281802920000004 0.0 0.0 0.0 49.281802920000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-531.99050634 molecule_idx=842 crystal_idx=728 pbc="F F F" H 20.18610676 27.03698908 23.26816909 H 20.64210655 27.87675840 25.57437555 C 20.98138806 26.59295438 23.86743023 C 21.23191448 27.05801856 25.16176695 H 21.59928710 25.20281026 22.32301144 C 21.76465663 25.56143675 23.34037873 C 22.23904993 26.47179361 25.93608442 H 22.42015924 26.84393645 26.94463576 H 22.76225933 24.68523570 29.12862736 O 22.75914390 24.55105255 28.15654529 C 22.78228572 24.98612352 24.10539304 C 23.00258748 25.41755110 25.42597637 H 23.24576176 23.49713402 22.63651192 H 23.56826110 21.19345289 23.22587007 C 23.69239028 23.91901773 23.54483171 C 23.77176032 21.47958539 24.25920966 C 23.84934782 22.83606227 24.58552262 H 23.89124337 19.44510774 24.98282716 C 23.95991936 20.50191129 25.24155771 C 23.99082921 24.95433440 27.71230790 C 24.08937280 23.22629216 25.91522876 C 24.14584908 24.73936019 26.19678172 C 24.24311312 20.88843357 26.55445393 C 24.30862474 22.24581426 26.88764110 H 24.40951269 20.13555144 27.32526041 O 24.43131986 23.88211924 20.79544728 H 24.53320005 22.52915994 27.91667219 H 24.74031178 26.74421690 21.35650288 O 24.84261504 25.39077499 28.47782817 H 24.86387074 29.13789529 21.94781744 C 24.96485739 27.02767314 22.38551393 C 25.03030303 28.38508442 22.71865709 C 25.12752538 24.53398989 23.07650341 C 25.18396569 26.04711206 23.35800873 C 25.28264901 24.31883349 21.56076141 C 25.31348249 28.77157473 24.03159531 H 25.38216775 29.82839933 24.29029604 C 25.42387545 26.43738672 24.68770882 C 25.50154874 27.79389541 25.01398187 C 25.58085051 25.35441634 25.72848413 H 25.70506970 28.08007776 26.04731822 H 26.02746926 25.77628596 26.63681202 C 26.27072776 23.85584569 23.84749784 C 26.49089739 24.28723172 25.16807853 O 26.51452249 24.72214511 21.11678516 H 26.51158853 24.58790040 20.14473654 H 26.85331040 22.42945172 22.32890096 C 27.03439480 22.80167669 23.33744990 C 27.50827282 23.71166635 25.93338833 H 27.67346183 24.07019311 26.95077227 C 28.04143616 22.21550656 24.11175527 C 28.29167396 22.68029022 25.40628858 H 28.63132697 21.39685077 23.69909341 H 29.08692346 22.23617764 26.00549478 30 Lattice="30.196734120000002 0.0 0.0 0.0 30.196734120000002 0.0 0.0 0.0 30.196734120000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-326.76781388 molecule_idx=843 crystal_idx=729 pbc="F F F" O 11.69995078 16.77187610 -17.18466348 H 12.73190364 14.37001240 -17.42930610 H 12.84523222 14.25896168 -14.77425571 C 12.86482075 16.39867640 -17.02237317 N 13.38156006 15.13520759 -17.28797764 H 13.36663714 16.42154881 -14.08283292 H 13.71998232 18.04514935 -16.10727786 C 13.88923679 14.31705112 -14.44153240 H 14.01844834 13.58859713 -13.63125831 N 13.93487744 17.17259642 -16.57701457 C 14.22670570 15.75317597 -13.94498202 H 14.56811607 12.91931482 -15.97217443 H 14.47040929 15.74529280 -12.87566193 C 14.72527872 14.93995522 -16.76015480 C 14.82007575 13.92487646 -15.59982174 C 15.11002638 16.37908211 -16.23636201 H 15.41732537 14.63250990 -17.56197085 C 15.42774739 16.30811776 -14.72504240 H 15.69383343 17.31366233 -14.36054485 H 15.99825689 16.75156254 -16.77273863 C 16.29162163 13.93782040 -15.13139316 N 16.56168625 13.07234964 -13.99151633 C 16.65156046 15.37414305 -14.57921212 H 16.94408783 13.68608453 -15.98463608 H 16.71489957 12.07433143 -14.07901047 N 17.03620588 15.10185814 -13.19929992 C 17.12695572 13.74149504 -12.91088806 H 17.59873423 15.74308595 -12.65108947 H 17.49274763 15.80021372 -15.15273512 O 17.58301163 13.23332648 -11.88420869 19 Lattice="23.42731356 0.0 0.0 0.0 23.42731356 0.0 0.0 0.0 23.42731356" Properties=species:S:1:pos:R:3 dft_energy_ryd=-175.92497439 molecule_idx=844 crystal_idx=730 pbc="F F F" H 9.29467127 12.69452908 -11.68339887 H 9.60575632 10.41565127 -12.47868509 C 10.30591162 12.39339461 -11.99748442 H 10.30903131 10.53353643 -10.86194207 H 10.40861512 12.68968464 -13.05640978 C 10.42912521 10.86601014 -11.90547353 H 11.15210683 14.25052905 -11.29484988 H 11.23819788 12.93999138 -10.10484153 C 11.34210083 13.17215299 -11.17674310 H 11.63798747 9.25051112 -12.73562731 C 11.75916233 10.30335515 -12.46157046 H 12.02847892 10.86218331 -13.37632082 C 12.79207570 12.89886742 -11.60960000 C 12.90558017 10.37541934 -11.47322628 H 12.85806101 12.94808841 -12.71062525 N 13.33203879 11.61903312 -11.13713689 H 13.45772719 13.67442083 -11.20993545 S 13.59166474 9.01175896 -10.80687889 H 14.09206636 11.64124188 -10.45960940 15 Lattice="25.44520608 0.0 0.0 0.0 25.44520608 0.0 0.0 0.0 25.44520608" Properties=species:S:1:pos:R:3 dft_energy_ryd=-200.33495059 molecule_idx=845 crystal_idx=731 pbc="F F F" H 10.01006544 14.09608964 -12.34809779 H 10.42452149 11.59672478 -12.37476524 C 11.01616243 13.70214870 -12.48958394 C 11.22419290 12.32591697 -12.50047280 H 11.88340881 15.67900621 -12.64803543 C 12.09381821 14.60956736 -12.66030766 O 12.44550687 9.52370740 -12.63616782 C 12.54214196 11.90343663 -12.68345555 N 13.09269442 10.60233583 -12.74254448 C 13.40716012 14.18323699 -12.84285588 C 13.61617944 12.79329484 -12.84832813 H 14.22623726 14.88892240 -12.97697286 N 14.41938064 10.65700302 -12.92848092 N 14.71841520 11.99256024 -12.98763042 H 15.68584456 12.25177863 -13.13803087 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=846 crystal_idx=731 pbc="F F F" O 4.62948526 5.07596713 -5.12149835 H 5.09783354 5.46186192 -4.36039751 H 5.27268120 4.46217097 -5.51810415 18 Lattice="22.909438440000002 0.0 0.0 0.0 22.909438440000002 0.0 0.0 0.0 22.909438440000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-218.42434016 molecule_idx=847 crystal_idx=732 pbc="F F F" H 9.03008429 10.61165966 -11.68774696 H 9.62175033 11.91704469 -10.61595665 H 9.83150037 12.58014396 -13.06238025 C 9.90901245 11.20830193 -11.40565877 O 10.47873433 9.57349794 -9.37225283 C 10.56936639 11.90348485 -12.60508480 H 10.82753503 11.14083143 -13.35458271 S 11.04518386 10.03186818 -10.63852128 O 11.45497642 9.06884800 -11.66200779 H 11.54602301 13.48919612 -11.49473847 C 11.82680446 12.69641606 -12.20902071 H 12.11233317 11.82527554 -9.53537582 H 12.23152446 13.20049112 -13.09875503 C 12.45114199 11.11460690 -10.30233527 C 12.92370780 11.81790229 -11.58303078 H 13.21696008 10.45813668 -9.86620356 H 13.25561861 11.05587094 -12.30376252 H 13.79874765 12.43742829 -11.33359048 28 Lattice="29.7069066 0.0 0.0 0.0 29.7069066 0.0 0.0 0.0 29.7069066" Properties=species:S:1:pos:R:3 dft_energy_ryd=-471.78497646 molecule_idx=848 crystal_idx=733 pbc="F F F" H 11.93724859 14.08922187 -13.24533757 H 12.85567192 16.05648936 -14.32465185 O 12.77988765 14.02959952 -13.72762147 H 12.96203607 14.98206424 -16.25855915 H 13.41368343 15.72402500 -12.65502690 C 13.38842856 15.33954956 -13.68432332 H 13.72398567 12.86491143 -15.42510503 C 13.96719481 15.28262649 -16.58278788 O 13.99382089 16.71004397 -16.57451292 H 14.14402294 14.86524378 -17.58503273 O 14.72712377 17.56549397 -13.67507033 C 14.77137048 13.07625621 -15.65885031 O 15.02793769 12.55542276 -16.96886287 H 14.83961872 16.96469292 -16.99399523 C 14.85178821 15.20588887 -14.15401249 C 14.96447687 14.62411530 -15.60988708 N 15.44387495 16.65607360 -14.09098298 H 15.99169828 12.42863587 -17.04977415 O 15.67632376 15.03320684 -11.82732846 H 15.40987483 12.59068054 -14.91090685 H 15.18373137 13.43466229 -12.98934096 C 15.68321164 14.40356237 -13.11353003 H 16.41239206 15.67171694 -11.80323995 N 16.41547270 14.84261784 -16.18071757 O 16.64791134 16.76429685 -14.36746127 O 16.56742375 15.68703931 -17.07039179 H 16.70277567 14.25319036 -13.49209230 O 17.30705092 14.08870959 -15.77063415 25 Lattice="38.50559748 0.0 0.0 0.0 38.50559748 0.0 0.0 0.0 38.50559748" Properties=species:S:1:pos:R:3 dft_energy_ryd=-300.48849866 molecule_idx=849 crystal_idx=734 pbc="F F F" H 14.31817851 17.83583169 -15.97861387 H 14.76391610 20.28619762 -15.74171496 C 15.13625867 18.30506597 -16.53027016 C 15.38611948 19.67740962 -16.39639981 N 15.86235843 17.48725318 -17.31812575 C 16.44884769 20.24021895 -17.09635507 H 16.69544829 21.29891348 -17.01996635 C 16.88651337 18.03701528 -17.99093991 C 17.22856395 19.40175792 -17.91225240 H 17.46469635 17.36757513 -18.63118732 C 18.35563997 19.94305147 -18.65095994 N 18.67301589 21.20133018 -18.86117981 O 19.24952209 19.07464589 -19.24952052 N 19.82601944 21.20130919 -19.63784932 C 20.14338167 19.94307698 -19.84806783 H 21.03431295 17.36755265 -19.86783150 C 21.27041585 19.40169454 -20.58672535 C 21.61260702 18.03703174 -20.50817215 H 21.80357868 21.29892481 -21.47905667 C 22.05031387 20.24021597 -21.40277360 N 22.63655463 17.48723487 -21.18081579 C 23.11279078 19.67741777 -22.10253095 C 23.36285594 18.30510481 -21.96884172 H 23.73515329 20.28621912 -22.75734085 H 24.18083117 17.83584516 -22.52040225 10 Lattice="17.104167359999998 0.0 0.0 0.0 17.104167359999998 0.0 0.0 0.0 17.104167359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-137.79830245 molecule_idx=850 crystal_idx=735 pbc="F F F" H 7.45045046 8.73451463 -7.09848757 H 7.77149952 10.46662817 -7.47566092 H 8.02353466 6.77459210 -8.68513879 C 8.13321338 9.43815745 -7.59417635 S 8.18643362 9.09315819 -9.38996832 C 8.78073311 7.37257785 -9.21057278 H 8.93568419 6.98438039 -10.22441942 H 9.15564107 9.34631312 -7.20392995 O 9.32718054 9.89528995 -9.95316041 H 9.73051934 7.38927802 -8.65937541 15 Lattice="25.65090612 0.0 0.0 0.0 25.65090612 0.0 0.0 0.0 25.65090612" Properties=species:S:1:pos:R:3 dft_energy_ryd=-210.64976347 molecule_idx=851 crystal_idx=735 pbc="F F F" H 11.12563963 15.59798076 -12.47635829 H 11.85353803 11.90437060 -9.82528226 N 11.84808026 15.29277382 -13.11697895 H 11.91738033 15.71806915 -14.03406984 N 12.03924848 13.38812324 -11.81117076 N 12.29627697 11.42826073 -10.60180332 C 12.34551815 14.02830294 -12.96245832 C 12.58881832 12.15579923 -11.72174067 H 12.82455079 10.57972941 -10.43642089 N 13.11028393 13.55358696 -13.97121189 N 13.37778272 11.55541830 -12.64176395 C 13.59348663 12.31297596 -13.73967502 N 14.40132121 11.77979919 -14.70833587 H 14.41343714 12.24436150 -15.60952454 H 14.58833134 10.78414222 -14.66689937 44 Lattice="53.00065008 0.0 0.0 0.0 53.00065008 0.0 0.0 0.0 53.00065008" Properties=species:S:1:pos:R:3 dft_energy_ryd=-525.98267224 molecule_idx=852 crystal_idx=736 pbc="F F F" H 22.28244187 23.66360945 24.78154415 H 22.82655822 29.10725679 21.58493420 H 23.15692685 22.49291933 25.84884347 C 23.25495067 23.22868009 25.04498640 H 23.31610038 27.86313959 23.67060087 H 23.70162032 22.77598857 24.14984208 O 23.73435040 25.46589837 23.67029323 C 23.85325491 29.04156333 21.94584009 C 24.12380020 28.34353709 23.12423177 O 24.13974686 24.25255882 25.57574910 C 24.30177633 25.33590280 24.75452274 H 24.68014452 30.17899481 20.30084594 C 24.89178391 29.64737740 21.22906193 C 25.24458865 26.29712607 25.32792636 C 25.44241001 28.24906834 23.60067454 C 25.77173383 27.51750300 24.83216191 N 25.96698912 26.07053992 26.49195356 N 26.07902572 25.15712920 27.45973315 C 26.20582104 29.56811270 21.70604254 C 26.48076572 28.87896963 22.88813286 N 26.75411862 28.00758299 25.64415845 N 26.84625300 27.11222123 26.63270782 H 27.01917722 30.03659324 21.15150128 C 27.08499696 25.62598725 28.25170176 H 27.24488818 22.97112494 28.38456243 C 27.46010358 24.84146812 29.43631973 C 27.47147597 23.43773114 29.34275293 H 27.50018062 28.80820127 23.26634863 C 27.60099231 26.85367038 27.76994258 H 27.74404980 26.54051222 30.74353548 C 27.74894309 25.45493159 30.66663545 C 27.77394055 22.66004281 30.46205692 H 27.79391172 21.57328041 30.37666944 C 28.03696691 24.67215104 31.78605417 C 28.05342789 23.27567330 31.68752471 H 28.24953706 25.15182109 32.74165626 H 28.28491944 22.67087296 32.56466949 C 28.74824581 27.64248114 28.21839358 O 28.80373466 28.85768656 27.59120198 O 29.56131669 27.25868569 29.05826875 H 29.75308225 30.66058574 27.54844462 C 29.95320322 29.66877300 27.96455936 H 30.05623850 29.70725124 29.05633490 H 30.86600109 29.23929005 27.53057290 12 Lattice="21.29929452 0.0 0.0 0.0 21.29929452 0.0 0.0 0.0 21.29929452" Properties=species:S:1:pos:R:3 dft_energy_ryd=-193.28166648 molecule_idx=853 crystal_idx=737 pbc="F F F" H 7.39383996 11.39740824 -10.54832915 O 8.29154489 11.67436597 -10.26244124 O 8.79884936 9.69684712 -11.28737117 C 9.15208495 10.69785621 -10.67601040 C 10.57444554 11.01122662 -10.26185619 H 10.61949523 11.03048066 -9.15815998 H 10.85475372 12.02402617 -10.59036654 H 11.05819672 9.21534749 -11.27828227 N 11.47838439 10.02923599 -10.82971565 C 12.81786564 10.26962766 -10.93266680 O 13.37882508 11.27777683 -10.49088915 H 13.35563056 9.44971710 -11.45782748 22 Lattice="27.36853056 0.0 0.0 0.0 27.36853056 0.0 0.0 0.0 27.36853056" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.92635772 molecule_idx=854 crystal_idx=738 pbc="F F F" O 10.72886452 14.79335122 -13.43429584 O 10.92534193 13.77795994 -15.46023376 C 11.42916643 14.36772622 -14.51565406 H 12.36206951 11.94089351 -13.04023317 H 11.44706082 15.22038781 -12.86472189 C 12.94659284 14.66099504 -14.40253156 H 13.07414808 16.56047798 -13.60940983 H 13.05364433 13.23923153 -12.06613137 N 13.15661171 15.59832721 -13.27314021 C 13.26683668 12.54981324 -12.89957353 H 13.26646557 15.07827966 -15.37084068 H 13.31424923 12.68323102 -15.04417477 C 13.64815508 13.30493055 -14.20121570 H 14.10933775 15.48477807 -12.91341268 C 14.49614461 11.72653803 -12.62010564 H 14.51956363 10.93505274 -11.87001803 C 15.19915486 13.28133592 -14.25405562 C 15.53948821 12.09809366 -13.37694259 H 15.56673839 13.18499699 -15.28945774 O 15.75343209 14.52551609 -13.70343467 H 16.53899841 11.66189188 -13.33862437 H 16.68602096 14.35427721 -13.47987787 25 Lattice="37.53028188 0.0 0.0 0.0 37.53028188 0.0 0.0 0.0 37.53028188" Properties=species:S:1:pos:R:3 dft_energy_ryd=-372.45479189 molecule_idx=855 crystal_idx=739 pbc="F F F" H 14.74578470 15.72219994 -18.85616806 H 15.22408763 18.04686274 -19.69106257 C 15.72211123 16.17931956 -18.69143127 C 15.97967413 17.46773600 -19.16073695 H 16.51722325 14.46096101 -17.63909898 O 16.62206707 20.07784817 -20.04482320 C 16.71927189 15.46812451 -18.00508274 C 17.24044942 18.05083308 -18.95638466 C 17.50110710 19.42418440 -19.45983643 C 17.97197335 16.04463340 -17.79335076 C 18.24409446 17.33464706 -18.27179210 H 18.24531825 21.81554161 -20.22912753 H 18.76357872 15.51638092 -17.26234430 C 18.86831099 20.00327994 -19.24977011 C 19.09112936 21.32063628 -19.75316959 C 19.60438761 17.91353964 -18.04582208 C 19.87322836 19.27501629 -18.59696289 C 20.31247650 21.94366903 -19.64296247 O 20.46475219 17.27801153 -17.42120314 H 20.48906379 22.94870521 -20.02510797 C 21.15708627 19.90192893 -18.47277877 C 21.36700962 21.23813938 -19.00796232 N 22.27323479 19.38652528 -17.89264415 N 22.62818540 21.70791767 -18.82834011 S 23.42117018 20.52013466 -18.04881311 60 Lattice="38.40049836 0.0 0.0 0.0 38.40049836 0.0 0.0 0.0 38.40049836" Properties=species:S:1:pos:R:3 dft_energy_ryd=-315.93456139 molecule_idx=856 crystal_idx=740 pbc="F F F" H 16.21181426 21.29121780 -21.69792801 H 16.35576459 19.40539692 -15.78290872 H 16.38706115 19.43009123 -20.10767272 H 16.41482026 18.86257700 -18.17193676 H 16.54571713 21.50928278 -19.30726272 H 16.64703516 21.03613854 -17.59997274 C 17.09810217 20.65487965 -21.83057579 H 17.16144911 20.36466420 -22.88847868 C 17.19937624 19.46663884 -20.83948269 C 17.23527725 21.36821026 -18.46495724 C 17.23543406 18.83032954 -16.10410624 C 17.25736175 18.45154067 -17.60741807 H 17.27716284 18.48339943 -21.31318820 H 17.31593387 17.37708168 -17.80781941 H 17.35320141 17.97453729 -15.42563629 H 18.06151154 23.40322736 -18.88490197 H 18.07902384 22.98745152 -17.15472582 C 18.16479162 22.57538499 -18.16985365 H 18.28474403 22.22044056 -20.76200670 H 18.32915021 16.36897524 -19.17011922 H 18.37314957 16.86254190 -20.87537907 H 18.38838327 20.74614067 -16.13805260 C 18.41208541 21.25026146 -21.25777122 C 18.48141425 20.45375467 -18.77687442 C 18.52803140 19.66834366 -16.29311337 C 18.55765744 20.03422384 -20.26583691 C 18.60656658 19.24978910 -17.81060094 C 18.98263905 16.70953288 -19.97929683 H 19.00914857 19.04666529 -22.70601831 H 19.16282520 17.04392377 -16.40590163 H 19.22779574 21.34669455 -21.98471889 H 19.38147131 19.34395083 -15.68460534 C 19.40798653 21.68108237 -18.41130530 C 19.78405049 19.14082990 -20.58002199 C 19.83296418 18.35639890 -18.12478473 C 19.86258751 18.72227798 -22.09750865 C 19.90920582 17.93686449 -19.61374440 C 19.97853585 17.14036205 -17.13284834 H 20.00223551 17.64448207 -22.25256663 H 20.01747770 21.52807337 -17.51521477 H 20.06146887 22.02163979 -19.22048700 H 20.10587821 16.17018085 -17.62860842 C 20.22583101 15.81523855 -20.22077408 H 20.31160281 15.40317432 -21.23590468 H 20.32909892 14.98739547 -19.50572602 H 21.03742198 20.41607825 -22.96498404 H 21.07468832 21.01353706 -20.58280302 H 21.11345056 19.90721924 -17.07743295 C 21.13325591 19.93907818 -20.78320386 C 21.15518678 19.56028819 -22.28651414 C 21.15533986 17.02241087 -19.92566791 C 21.19124633 18.92398301 -17.55114148 H 21.22916601 18.02595631 -15.50214017 C 21.29252045 17.73574393 -16.56004525 H 21.74358933 17.35448091 -20.79065021 H 21.84488930 16.88132976 -19.08335934 H 21.97580000 19.52804916 -20.21868609 H 22.00356193 18.96053266 -18.28295249 H 22.03485753 18.98522556 -22.60771275 H 22.17880842 17.09940424 -16.69269620 36 Lattice="40.0456224 0.0 0.0 0.0 40.0456224 0.0 0.0 0.0 40.0456224" Properties=species:S:1:pos:R:3 dft_energy_ryd=-425.66983001 molecule_idx=857 crystal_idx=741 pbc="F F F" H 16.42889086 22.78390697 -19.74626634 H 16.54199803 22.94055116 -22.23407151 H 17.02365260 20.69633793 -20.96464276 H 17.07468438 24.46832896 -21.51004922 C 17.33790843 23.40663636 -21.62815846 C 17.40082043 22.71618141 -20.25716734 C 17.79779033 21.23802983 -20.39639263 H 17.87972593 20.75362945 -19.41304431 H 18.13793740 23.23003983 -19.62113693 H 18.35843189 21.27418008 -23.15575701 C 18.67291192 23.27535459 -22.37458828 H 18.60086885 23.72038545 -23.37837452 C 19.09030962 21.79891401 -22.51754828 C 19.11334103 21.06568975 -21.16033548 S 19.46104073 19.28742496 -21.58808999 S 19.44399083 18.30684455 -19.79356198 H 19.45348781 23.82871945 -21.82914751 H 20.07083310 21.71324382 -23.01089883 H 19.97132005 18.32890466 -17.03124981 H 20.58866076 16.21342832 -18.21300456 S 20.59815851 21.73530296 -20.24859080 S 20.58111021 20.75472702 -18.45406025 C 20.92880792 18.97646023 -18.88181305 C 20.95183594 18.24323359 -17.52460309 H 21.44127877 16.32176618 -16.66377637 C 21.36924242 16.76679660 -17.66755521 H 21.68371794 18.76796863 -16.88639118 H 21.90420911 16.81210664 -20.42101394 H 22.16242376 19.28851746 -20.62910323 C 22.24435596 18.80411949 -19.64575987 C 22.64133541 17.32597106 -19.78498107 C 22.70423699 16.63551004 -18.41399520 H 22.96746346 15.57382544 -18.53209899 H 23.01849999 19.34581306 -19.07750647 H 23.50015386 17.10160050 -17.80807736 H 23.61325768 17.25824239 -20.29588104 21 Lattice="32.5346868 0.0 0.0 0.0 32.5346868 0.0 0.0 0.0 32.5346868" Properties=species:S:1:pos:R:3 dft_energy_ryd=-339.05438978 molecule_idx=858 crystal_idx=742 pbc="F F F" O 13.29824692 16.37472724 -19.27007153 H 13.55812915 15.53813039 -19.75226848 N 14.26478191 16.37549304 -18.27272041 H 14.21829033 17.14472091 -17.61318722 O 15.06038265 14.44097793 -19.11228689 C 15.13524627 15.34264683 -18.24159019 H 15.34297102 18.49387004 -15.26568459 O 16.00159072 19.58601511 -13.66754743 N 16.01657937 18.47903301 -14.50727670 N 16.13154982 16.42758575 -16.29842315 C 16.14492903 15.37016538 -17.13665672 H 16.82612988 19.39860924 -13.13268311 C 17.04963590 17.61631973 -14.37707640 C 17.05840740 16.45386351 -15.31857020 H 16.98804529 13.48221936 -17.72929062 C 17.05254727 14.30718059 -17.02169996 O 17.90722846 17.80772980 -13.47995086 C 18.01886613 15.44883605 -15.13655363 C 18.00462696 14.35379910 -16.00158106 H 18.73659465 15.55363212 -14.32434817 H 18.72670811 13.54593189 -15.88201986 25 Lattice="36.52199712 0.0 0.0 0.0 36.52199712 0.0 0.0 0.0 36.52199712" Properties=species:S:1:pos:R:3 dft_energy_ryd=-384.59924006 molecule_idx=859 crystal_idx=743 pbc="F F F" H 15.46492974 19.13127931 -15.14332524 H 15.87282709 17.31581787 -13.48852213 C 16.20637604 18.35987637 -15.35117767 C 16.43791860 17.33918791 -14.42100338 H 16.74944858 19.18401825 -17.27401464 C 16.92499559 18.39314628 -16.54751654 C 17.39299573 16.34897041 -14.68448145 H 17.57034724 15.55394146 -13.96017394 O 17.54339188 17.05427466 -21.43366228 C 17.88621971 17.40173125 -16.81271180 C 18.11844852 16.37969545 -15.87543265 O 18.30649696 18.39900103 -18.93466085 C 18.31861779 17.96839036 -21.34719082 H 18.46800764 20.56592609 -20.26297531 O 18.68691465 18.75528232 -22.47680077 C 18.69880070 17.39025873 -18.05365289 H 18.86957119 15.62368071 -16.10222224 C 19.07694682 18.50723480 -20.13069766 C 19.42441283 19.86772913 -22.04363536 C 19.35800041 19.95333746 -20.51652884 O 19.61473600 16.61765019 -18.30342417 O 19.99887563 20.61288554 -22.80177586 H 20.01961979 17.93961937 -20.02994142 H 20.81983433 21.23932277 -20.44752587 O 20.53736459 20.46384028 -19.92304419 14 Lattice="21.48229188 0.0 0.0 0.0 21.48229188 0.0 0.0 0.0 21.48229188" Properties=species:S:1:pos:R:3 dft_energy_ryd=-247.28362823 molecule_idx=860 crystal_idx=744 pbc="F F F" H 8.59740658 10.67464769 -10.11055336 S 9.18315326 7.97514309 -11.01489699 H 9.35971364 13.01040485 -11.53671012 N 9.59074519 10.56904622 -10.29144088 C 10.03177080 9.38902080 -10.87255827 O 10.10664456 12.42708887 -11.76253947 C 10.47324186 11.68342861 -10.58744630 H 10.58505294 12.35448613 -9.72173817 N 11.32326702 9.63318518 -11.27817234 C 11.80862779 10.94750259 -10.90614427 H 11.90319267 8.88767891 -11.64688290 H 12.32762223 10.41908075 -9.08785996 H 12.33221614 11.45597685 -11.72513084 O 12.73442798 10.93039214 -9.81500888 13 Lattice="21.55860252 0.0 0.0 0.0 21.55860252 0.0 0.0 0.0 21.55860252" Properties=species:S:1:pos:R:3 dft_energy_ryd=-86.62881932 molecule_idx=861 crystal_idx=745 pbc="F F F" H 8.56626609 9.14465131 -10.49284729 H 8.99320516 10.45257384 -12.60030929 C 9.44829967 9.78256004 -10.56147272 C 9.67982159 10.51041043 -11.75451574 H 10.08424723 9.25825498 -8.57313448 C 10.32140467 9.84647721 -9.46119138 C 10.83441854 11.26943905 -11.71597973 C 11.49261446 10.64361776 -9.46970914 C 11.67921064 11.33164144 -10.65517143 H 11.93783010 13.23830399 -11.84522468 C 12.05099432 12.14691810 -11.87139425 H 12.15545360 10.68441380 -8.60449698 H 12.87483957 11.80934375 -12.51315853 24 Lattice="40.745754000000005 0.0 0.0 0.0 40.745754000000005 0.0 0.0 0.0 40.745754000000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-394.49959672 molecule_idx=862 crystal_idx=746 pbc="F F F" N 17.72370723 18.72550452 -22.15115977 N 18.18750969 19.71013959 -23.01900814 C 18.42624060 18.86736052 -21.04131854 S 18.59700127 18.12912195 -19.47494911 C 19.15541424 20.41676265 -22.41824904 N 19.33337419 19.91088750 -21.14193324 O 19.73653094 21.83813435 -24.27586067 C 19.90770138 19.29213612 -19.14606246 C 19.93003355 21.50393566 -22.94994506 H 20.02191242 17.35955536 -16.88173201 N 20.17397042 20.16318216 -20.09820232 C 20.61996527 18.26532989 -16.89842747 C 20.59226153 22.88356607 -24.53711735 H 20.56786004 23.25873376 -25.55328991 C 20.62145789 19.21466410 -17.89777967 C 20.88529314 22.32068502 -22.38628271 H 21.22924015 22.26935043 -21.35919179 C 21.30915311 23.21327702 -23.41917814 O 21.52149517 20.21888536 -17.59468144 C 21.56880066 18.69789714 -15.92483853 H 21.83743078 18.19605711 -15.00169116 H 22.05121679 24.00043903 -23.34007194 C 22.08514113 19.87844848 -16.38832536 H 22.82459611 20.57325394 -16.00801201 26 Lattice="35.57832768 0.0 0.0 0.0 35.57832768 0.0 0.0 0.0 35.57832768" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.81057836 molecule_idx=863 crystal_idx=747 pbc="F F F" H 15.31490322 20.21494607 -20.84154625 H 15.35707397 14.20375630 -16.27692101 H 15.56082924 21.10290441 -18.23651333 C 15.84197408 19.74413960 -20.01954645 C 15.96756966 20.20127353 -18.68562746 C 15.98944257 15.08510161 -16.33373777 H 16.07067209 15.95174608 -14.25364558 C 16.35929046 15.97915516 -15.29855977 N 16.53540928 15.42762435 -17.50977816 C 16.53957310 18.54816034 -20.05002880 N 16.69073556 19.35640290 -17.93202613 H 16.72038104 17.82551431 -20.83859054 N 17.02673137 18.35531724 -18.78499707 C 17.17942299 16.91190795 -15.90864260 N 17.27062049 16.53932304 -17.22349866 H 17.68595480 17.79135124 -15.53096946 C 17.86997728 17.25183161 -18.34120655 H 17.94080209 16.53025069 -19.16159367 H 18.95823633 19.39895960 -16.79549753 N 19.22629636 17.69304152 -18.06193716 C 19.66268553 18.71746307 -17.26008029 N 20.24853286 16.96398938 -18.59210963 C 21.04573766 18.65150479 -17.27268203 C 21.35358543 17.55358107 -18.11320709 H 21.73425376 19.31052122 -16.75470074 H 22.32758057 17.16850482 -18.40062828 48 Lattice="51.48962532 0.0 0.0 0.0 51.48962532 0.0 0.0 0.0 51.48962532" Properties=species:S:1:pos:R:3 dft_energy_ryd=-523.48471794 molecule_idx=864 crystal_idx=748 pbc="F F F" H 21.42330529 22.86765448 23.34908557 H 21.49310067 22.99955472 20.99604518 C 22.51765252 22.79819760 23.40903605 C 22.58811430 22.91262158 21.00893943 H 22.79974928 21.72128062 23.44764032 H 22.83691671 23.27667412 24.34443278 H 22.85331466 21.83775711 20.89176786 H 22.99254424 23.46728593 20.15100064 N 23.10677325 23.48147379 22.25522277 O 23.22586237 29.52957835 23.15942282 O 23.27943291 27.52339144 22.26485164 N 23.61154581 28.34703900 23.16437933 H 24.03110935 25.89453002 22.65848180 H 24.32173944 29.78963204 25.20744572 C 24.47327226 27.88932090 24.23786025 C 24.57037302 23.42829042 22.27475523 N 24.74266794 25.62285329 23.34627190 C 24.75409776 28.79256551 25.25531214 H 24.93178686 23.83528257 21.31752445 H 24.89950977 23.80721207 24.39597565 H 24.94707247 22.38291765 22.35608647 C 25.02982117 26.55366277 24.28689174 O 25.18890040 30.58346323 27.21607495 C 25.17910022 24.24044401 23.41899696 C 25.55543831 28.45923194 26.34145879 N 25.73707257 29.47602990 27.36078026 C 25.88777631 26.25150641 25.36281574 C 26.16025755 27.14415736 26.41996633 H 26.27911061 24.17964130 23.34930605 H 26.34641839 25.26805395 25.38518695 O 26.44732210 29.20121782 28.36977888 H 26.86322626 25.16353377 29.63587789 N 26.93903016 26.78580456 27.46649578 H 26.95141250 24.69066141 27.26604451 H 27.09737850 27.50715257 28.18199735 H 27.39174362 26.30022088 31.52684285 C 27.59189402 25.50225616 27.64282054 C 27.83931230 25.26191955 29.13712037 H 28.37920943 24.29519059 29.25670370 C 28.44987621 26.29528831 31.23017161 N 28.55026621 26.37358104 29.77150676 H 28.53843620 25.46380930 27.07336441 H 28.92801907 25.37784776 31.64018529 H 28.94221411 27.17002873 31.67629447 C 29.95174398 26.44075120 29.35270139 H 30.01940774 26.57664516 28.26484174 H 30.43252379 27.30290006 29.83439128 H 30.51486375 25.52160320 29.63156172 14 Lattice="27.407373839999998 0.0 0.0 0.0 27.407373839999998 0.0 0.0 0.0 27.407373839999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-261.97690692 molecule_idx=865 crystal_idx=749 pbc="F F F" H 11.90764588 10.54326184 -15.52062373 S 12.13467534 12.30757266 -13.81377369 H 12.36674186 14.44581274 -11.67332297 C 12.53745105 11.36510359 -15.19518412 C 13.29364798 14.85479710 -12.07405449 C 13.57829211 13.27303784 -14.07349461 C 13.70801425 11.82362357 -15.75195786 C 13.93566997 14.37289271 -13.20430411 N 13.88915574 15.91661197 -11.44259752 N 14.29224203 12.89402499 -15.12255253 H 14.18465345 11.40147117 -16.63440438 C 14.99320384 16.25550027 -12.07920637 S 15.36908666 15.31081259 -13.48303018 H 15.64461010 17.07056730 -11.76658366 33 Lattice="36.58872924 0.0 0.0 0.0 36.58872924 0.0 0.0 0.0 36.58872924" Properties=species:S:1:pos:R:3 dft_energy_ryd=-340.43986855 molecule_idx=866 crystal_idx=750 pbc="F F F" H 14.59133155 18.15778441 -19.24809815 H 14.80119551 16.39998251 -19.44340431 C 15.27102013 17.37762870 -19.61342955 H 15.40630672 17.51593853 -20.69660300 H 15.58507664 20.05410622 -19.09400849 H 15.79437402 17.82765164 -16.89881035 H 15.90133514 16.09796814 -17.33102844 H 16.31038718 19.85818929 -17.46633774 C 16.41035979 17.06828272 -17.39646776 C 16.52335400 19.97556433 -18.53223737 C 16.61520118 17.40661406 -18.87395316 H 16.72509718 19.25427424 -21.10405362 H 17.08492026 20.91033086 -18.65955444 H 17.36929108 16.99947054 -16.87060540 C 17.34793369 18.79945749 -19.07503141 H 17.30814522 16.28839401 -20.35383088 O 17.46608956 16.34854386 -19.39420361 C 17.65568205 19.05038975 -20.56113102 H 18.15396745 18.19379414 -21.03247888 H 18.31097937 19.92467482 -20.66288230 N 18.63966309 18.75318670 -18.33634418 N 18.70235868 19.21593228 -17.05438737 C 19.80248690 18.19681703 -18.77241269 H 19.89834879 17.75403104 -19.75360820 C 19.96509000 18.94787733 -16.67248819 N 20.46369567 19.25544743 -15.42082977 C 20.70426382 18.31185807 -17.71987181 C 21.70891014 18.90364531 -15.25985196 C 22.09091635 17.94851621 -17.53351786 H 22.19960036 19.09374125 -14.30222159 N 22.50397758 18.29200701 -16.21361616 O 22.88096925 17.42168420 -18.32805615 H 23.46953553 18.05807959 -15.98650793 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=867 crystal_idx=750 pbc="F F F" O 4.68438568 4.97925193 -4.75964372 H 5.04871073 4.27693752 -5.32688670 H 5.26690359 5.74381056 -4.91346959 33 Lattice="36.58872924 0.0 0.0 0.0 36.58872924 0.0 0.0 0.0 36.58872924" Properties=species:S:1:pos:R:3 dft_energy_ryd=-340.43986855 molecule_idx=868 crystal_idx=750 pbc="F F F" H 14.59133155 18.42778309 17.33746935 H 14.80119551 20.18558499 17.14216319 C 15.27102013 19.20793880 16.97213795 H 15.40630672 19.06962897 15.88896450 H 15.58507664 16.53146128 17.49155901 H 15.79437402 18.75791586 19.68675715 H 15.90133514 20.48759936 19.25453906 H 16.31038718 16.72737821 19.11922976 C 16.41035979 19.51728478 19.18909974 C 16.52335400 16.61000317 18.05333013 C 16.61520118 19.17895344 17.71161434 H 16.72509718 17.33129326 15.48151388 H 17.08492026 15.67523664 17.92601306 H 17.36929108 19.58609696 19.71496210 C 17.34793369 17.78611001 17.51053609 H 17.30814522 20.29717349 16.23173662 O 17.46608956 20.23702364 17.19136389 C 17.65568205 17.53517775 16.02443648 H 18.15396745 18.39177336 15.55308862 H 18.31097937 16.66089268 15.92268520 N 18.63966309 17.83238080 18.24922332 N 18.70235868 17.36963522 19.53118013 C 19.80248690 18.38875047 17.81315481 H 19.89834879 18.83153646 16.83195930 C 19.96509000 17.63769017 19.91307931 N 20.46369567 17.33012007 21.16473773 C 20.70426382 18.27370943 18.86569569 C 21.70891014 17.68192219 21.32571554 C 22.09091635 18.63705129 19.05204964 H 22.19960036 17.49182625 22.28334591 N 22.50397758 18.29356049 20.37195134 O 22.88096925 19.16388330 18.25751135 H 23.46953553 18.52748791 20.59905957 44 Lattice="46.16243352 0.0 0.0 0.0 46.16243352 0.0 0.0 0.0 46.16243352" Properties=species:S:1:pos:R:3 dft_energy_ryd=-458.01784729 molecule_idx=869 crystal_idx=751 pbc="F F F" H 20.94330834 19.30497148 26.61430954 H 21.34735546 21.46338957 25.06500081 H 21.37685197 26.50680707 19.65361161 O 21.78613188 23.83057349 25.70397989 H 21.89453676 19.16504895 24.31176505 H 21.95328936 23.17781181 23.03832144 C 22.02487831 19.13114829 26.50012000 H 22.24603751 24.57948861 21.21691527 H 22.20543727 18.05011058 26.60626191 C 22.40100726 21.13390563 25.04702155 H 22.37736878 19.61644795 28.60652798 C 22.42391547 26.84569183 19.61465602 H 22.41734457 27.92893099 19.41894694 C 22.49413861 19.61515198 25.11547090 H 22.57247683 26.98150502 21.79905551 O 22.57895714 21.31240770 27.49480715 H 22.59330297 26.24279601 17.51707105 C 22.75961067 19.88418511 27.61314365 C 22.90327565 22.99604244 23.57625911 C 22.94471389 23.87303425 24.82213909 O 23.04643293 21.58216793 23.83557859 O 22.95069113 22.24521968 20.65848663 C 23.04878276 23.26857890 26.16733436 C 23.12400875 26.54660467 20.95332190 C 23.12619966 21.76640965 26.24552482 C 23.13466506 26.12480686 18.46494597 O 23.21070473 24.69986899 18.69141386 C 23.24494781 25.03907891 21.12327872 H 23.34004716 24.87889193 24.64946195 H 23.54540975 19.32535641 24.95043303 H 23.51814569 23.82529442 26.98505800 H 23.84480259 19.65612308 27.57621408 C 23.94295306 24.42598386 19.89832668 O 24.04128185 24.75862754 22.29751931 C 24.08464098 23.35817487 22.64653936 C 24.09103465 22.93659527 20.07164260 H 24.13816858 26.97966160 20.95494267 H 24.16107410 26.52787347 18.34359711 C 24.15848544 22.41052825 21.45191238 H 24.19649437 21.46988395 26.18821105 H 24.58321369 22.39378232 19.25760311 H 24.69040553 21.47507638 21.64785854 H 24.95781165 24.87376455 19.82619648 H 25.01697357 23.23351225 23.22052882 20 Lattice="26.40591576 0.0 0.0 0.0 26.40591576 0.0 0.0 0.0 26.40591576" Properties=species:S:1:pos:R:3 dft_energy_ryd=-193.89321131 molecule_idx=870 crystal_idx=752 pbc="F F F" H 10.67796331 13.22342170 -11.19389513 H 10.89723341 14.75243932 -12.11506503 C 11.40210192 13.98383310 -11.52112104 H 11.83838414 14.47181800 -10.63206294 H 12.24604905 11.23403715 -11.92387330 H 12.48658329 11.83521986 -14.26808334 N 12.42764995 13.32240169 -12.32661634 C 12.92897618 12.07731405 -11.73143214 H 13.02125859 12.20854254 -10.64007019 S 13.20182503 15.74915467 -13.20183408 C 13.20183595 14.06943044 -13.20183820 H 13.38240721 12.20854228 -15.76359185 C 13.47469363 12.07731759 -14.67223581 N 13.97600740 13.32241051 -14.07703870 H 13.91708301 11.83521917 -12.13557853 H 14.15762246 11.23404323 -14.47978937 H 14.56528412 14.47181592 -15.77160471 C 15.00156441 13.98383098 -14.88254985 H 15.50643307 14.75244383 -14.28860200 H 15.72569588 13.22341599 -15.20976944 42 Lattice="41.10275232 0.0 0.0 0.0 41.10275232 0.0 0.0 0.0 41.10275232" Properties=species:S:1:pos:R:3 dft_energy_ryd=-562.9622888 molecule_idx=871 crystal_idx=753 pbc="F F F" S 15.92591324 20.66761684 19.32295868 H 16.25324677 20.55597517 21.64780471 H 16.62701197 20.75440940 17.07618611 C 16.97213189 20.57034349 20.81459224 H 17.29799170 18.42636791 20.74357910 C 17.19947354 20.69250198 18.01466107 H 17.56521509 21.49313502 20.91217283 H 17.62913243 22.81233433 18.13096765 C 17.89109872 19.34303766 20.87581836 H 17.74097098 19.73601864 18.00349450 H 17.94746141 19.07196972 23.04825699 C 18.18232742 21.85984196 18.12588804 H 18.62305285 19.38954027 20.05309358 C 18.62974808 19.30841580 22.21992896 H 18.72699975 21.79758633 19.08133387 H 18.72973783 21.84101782 16.00637977 H 19.10710754 20.27931435 22.41968319 C 19.21404954 21.89248143 16.99592320 S 19.93649037 18.01412160 22.16515630 H 19.80403479 22.81930593 17.03336712 S 20.38489746 20.46177623 16.96656024 S 20.67099581 17.98483161 24.07210376 H 21.26300921 20.34108490 24.05041560 S 21.19871260 20.43602353 18.84056837 C 21.84164007 19.40720981 24.12446409 H 21.99666151 22.70931668 18.59321516 H 22.26325006 19.35385565 25.14197882 H 22.46252352 19.27137684 22.07357548 C 22.49454799 21.74959128 18.78669605 H 22.50688177 21.84189744 20.95176095 C 22.94039109 19.35833645 23.06198504 H 23.17678455 21.52516537 17.95406778 H 23.19017125 21.52295638 23.02280726 C 23.23993179 21.79217086 20.12984892 H 23.56541191 18.46470966 23.20195467 H 23.61812051 19.64729954 20.28221495 C 23.81145988 20.61816394 23.11620135 H 23.82984152 22.72054098 20.17557468 C 24.17465566 20.59454985 20.33008768 H 24.33831551 20.68739035 24.07993724 H 24.92873742 20.56941431 19.52882253 S 25.14750480 20.66464455 21.87155503 20 Lattice="27.242051760000003 0.0 0.0 0.0 27.242051760000003 0.0 0.0 0.0 27.242051760000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-469.01667334 molecule_idx=872 crystal_idx=754 pbc="F F F" O 10.33425050 15.43370761 -13.26707255 O 11.04951629 13.11351033 -11.81567731 N 11.51244848 15.54275495 -13.56882448 O 12.06928628 16.49223799 -14.15175760 C 12.11560165 13.42376552 -12.30488440 N 12.38163327 14.45914521 -13.28640668 N 13.36963248 12.88308882 -12.04864989 H 13.44930619 11.98245699 -11.58377336 C 13.82553954 14.66819529 -13.51156336 H 13.92044712 15.36448981 -15.53441440 N 14.23669698 14.64621507 -14.88770668 H 14.16352101 15.57298790 -12.99143236 C 14.40297599 13.34702726 -12.93232556 C 14.56429553 13.38204391 -15.36215428 N 14.57226308 12.55617855 -14.16773558 O 14.79904129 13.04642219 -16.50393015 N 15.25066093 11.31510983 -14.05770688 H 15.36665720 13.46189410 -12.42032859 O 15.44103433 10.95193347 -12.88167696 O 15.53714716 10.71879048 -15.08393410 15 Lattice="23.63454828 0.0 0.0 0.0 23.63454828 0.0 0.0 0.0 23.63454828" Properties=species:S:1:pos:R:3 dft_energy_ryd=-228.45229462 molecule_idx=873 crystal_idx=755 pbc="F F F" O 9.39280041 10.84188881 -10.08537728 C 10.35398770 11.08763601 -10.82210033 H 10.48976914 9.12610622 -11.52486957 H 10.64541233 13.21253660 -10.40784608 N 10.91836338 10.04744271 -11.61613683 C 11.01595805 12.37133253 -10.98593374 C 12.07830114 12.50713519 -11.82834749 C 11.98126590 10.13898873 -12.48561673 N 12.52961833 11.41272461 -12.54621158 H 12.38124846 14.60001476 -11.47663606 C 12.83367005 13.78345234 -12.04927020 H 13.32577359 11.50283547 -13.17342457 S 12.57354586 8.87645756 -13.38683867 H 12.83453245 14.05787067 -13.11571024 H 13.88210317 13.66992769 -11.73203042 17 Lattice="26.340877080000002 0.0 0.0 0.0 26.340877080000002 0.0 0.0 0.0 26.340877080000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-290.34659463 molecule_idx=874 crystal_idx=756 pbc="F F F" H 10.36178077 14.25060698 -11.13575813 N 11.20069162 14.33903745 -11.70022187 H 11.25252313 15.03279651 -12.44066725 O 12.03806813 12.32500794 -10.95448775 C 12.09750782 13.31569630 -11.69394506 O 12.13567375 12.27579890 -14.48584318 H 12.42209538 12.64836288 -15.34597368 O 13.24161572 14.69255982 -13.44764750 C 13.28017215 13.47387606 -12.67177730 H 13.26243542 11.36549249 -13.02025559 C 13.28054556 12.27270680 -13.64678709 H 13.80866088 15.34696651 -13.00514208 H 14.19640777 13.41459610 -12.06463290 C 14.55645536 12.29113900 -14.48242974 O 14.57558839 12.41685278 -15.69944500 O 15.68331686 12.17566103 -13.71472879 H 16.44716742 12.20354864 -14.33096324 32 Lattice="33.08156208 0.0 0.0 0.0 33.08156208 0.0 0.0 0.0 33.08156208" Properties=species:S:1:pos:R:3 dft_energy_ryd=-664.99948553 molecule_idx=875 crystal_idx=757 pbc="F F F" O 14.16110485 15.17400800 -19.45669253 O 14.46107566 17.92180871 -18.46494475 O 15.15829426 14.59164516 -17.58584587 N 15.04269999 15.27987588 -18.60659317 H 15.12985001 17.15442990 -15.01100345 H 15.39196740 16.58524253 -12.69118749 N 15.36134477 17.62365278 -19.25637220 H 15.63806288 15.58998118 -15.71072179 H 15.61365273 14.90014946 -13.25233526 O 15.70123187 18.24213807 -20.26170658 C 15.98630261 16.57480530 -15.37869410 O 16.05344887 19.20764612 -15.54238429 C 16.15909049 16.33615179 -18.90604365 C 16.13154456 15.82917387 -12.97676568 H 16.27270450 15.64410518 -20.94403328 N 16.53795911 18.65590073 -16.53802265 N 16.53792239 17.24813369 -16.53797318 H 16.80308911 15.64411489 -12.13180046 C 16.94426131 15.82913187 -20.09905925 C 16.91676711 16.33598787 -14.16970664 O 17.02247281 19.20766080 -17.53352730 C 17.08953585 16.57473954 -17.69710739 O 17.37452109 18.24229875 -12.81419158 H 17.46221531 14.90006548 -19.82353397 H 17.43780759 15.58994573 -17.36523020 N 17.71464095 17.62355391 -13.81930840 H 17.68383546 16.58524392 -20.38466771 H 17.94596012 17.15444430 -18.06493079 N 18.03301345 15.27968478 -14.46903664 O 17.91761246 14.59170426 -15.49000435 O 18.61478074 17.92190131 -14.61089191 O 18.91469778 15.17414255 -13.61915151 19 Lattice="25.82633592 0.0 0.0 0.0 25.82633592 0.0 0.0 0.0 25.82633592" Properties=species:S:1:pos:R:3 dft_energy_ryd=-232.11998885 molecule_idx=876 crystal_idx=758 pbc="F F F" H 10.72216294 13.54114254 -14.64822253 C 11.79411960 13.73848055 -14.79353772 H 12.16947691 13.08953010 -15.60442668 H 11.94631615 14.78227656 -15.08815601 H 11.53622493 11.70699077 -13.25022775 H 11.89871633 12.56581593 -11.06759991 H 12.36056505 10.20997011 -11.36217760 N 12.51865395 13.50356805 -13.54445213 C 12.80316497 12.12169537 -11.53503219 C 12.53963752 12.13021769 -13.05269445 O 13.03955679 10.81117374 -11.00543719 O 13.65615849 15.50830843 -13.73133390 C 13.48654975 14.42773108 -13.14110754 H 13.38697684 11.35438232 -14.64982818 O 13.54049512 11.31396885 -13.68794612 C 13.98226242 12.98828790 -11.19402017 C 14.27920880 14.05765781 -11.94338892 H 14.54825266 12.72277078 -10.29945465 H 15.09946894 14.73399946 -11.70892461 22 Lattice="29.22178896 0.0 0.0 0.0 29.22178896 0.0 0.0 0.0 29.22178896" Properties=species:S:1:pos:R:3 dft_energy_ryd=-357.15520738 molecule_idx=877 crystal_idx=759 pbc="F F F" O 10.73664499 14.59863278 -14.19949190 C 11.87081253 14.21433292 -14.43086402 O 12.23142775 12.90201062 -14.42831712 H 12.84444387 15.53348941 -15.80536409 C 13.02992084 15.16832681 -14.78450512 H 12.99153131 16.04559677 -14.12075390 H 13.20869263 12.91293871 -14.65085625 H 14.15745555 14.42538796 -12.65875565 N 14.31542400 14.45700483 -14.74686884 H 14.72197832 14.48104438 -16.80280152 C 14.94529428 14.44969459 -13.42701383 C 15.22036037 14.72668727 -15.85337616 O 15.53141310 17.03952947 -15.09167398 H 15.54781372 15.35308628 -13.22479083 C 15.71704526 16.17056627 -15.93311402 O 15.86816769 12.25515472 -13.99700853 C 15.79400628 13.20169130 -13.22565931 H 16.08975771 14.05426920 -15.78902003 O 16.40361087 16.37983680 -17.09999504 O 16.47542683 13.26314684 -12.04023395 H 16.69561517 17.31749831 -17.09870015 H 16.97287135 12.41978805 -11.96055000 28 Lattice="39.658353840000004 0.0 0.0 0.0 39.658353840000004 0.0 0.0 0.0 39.658353840000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-501.32691605 molecule_idx=878 crystal_idx=760 pbc="F F F" H 16.02473972 16.88149236 -18.70410069 H 16.33648766 16.26314002 -21.12464450 C 16.69028429 17.45917872 -19.34356156 C 16.86130619 17.10493888 -20.67636371 O 17.13266301 16.55487800 -23.33970593 H 17.27000773 18.85317934 -17.79075906 C 17.38986493 18.56369134 -18.83492659 C 17.73925135 17.84007060 -21.48400612 N 17.90066761 17.41084347 -22.87461166 C 18.24771840 19.30324669 -19.64534173 C 18.45447534 18.96119046 -20.99575165 O 18.82801351 17.94949785 -23.52454753 H 18.76582984 20.16748829 -19.23459973 S 19.57641282 19.87143693 -22.03944841 S 19.87980066 21.68086984 -21.02038827 O 20.45218316 23.97291858 -20.10030128 H 21.08371399 19.18303029 -20.04070342 C 21.15359130 21.32749819 -19.82429489 N 21.46307901 23.76916451 -19.38612035 C 21.54966554 20.01235012 -19.51146600 C 21.80948559 22.37092681 -19.12529127 O 22.16330653 24.67066330 -18.90093484 C 22.51852781 19.75886460 -18.54309410 H 22.78133863 18.72505072 -18.31583610 C 22.79598503 22.12084482 -18.16261352 C 23.14439491 20.81098344 -17.85760802 H 23.25885613 22.97391762 -17.66971454 H 23.89746809 20.60776301 -17.09838336 13 Lattice="23.3525376 0.0 0.0 0.0 23.3525376 0.0 0.0 0.0 23.3525376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-174.39098254 molecule_idx=879 crystal_idx=761 pbc="F F F" H 8.39091277 11.86568860 -12.82544137 O 9.12038804 11.44267996 -12.32524312 O 10.18327309 13.28120514 -13.19524640 C 10.21889102 12.25382294 -12.50912059 H 10.90768240 9.89657076 -10.75507820 C 11.39747456 11.76572040 -11.81530782 C 11.64528268 10.64775479 -11.01540929 N 12.57874973 12.47982807 -11.90861990 H 12.65245808 13.34776633 -12.43169748 C 13.00502122 10.69944854 -10.62761424 H 13.53466825 9.98486223 -10.00614899 C 13.55839234 11.84702520 -11.19604855 H 14.56563935 12.24646066 -11.14785773 13 Lattice="20.414895480000002 0.0 0.0 0.0 20.414895480000002 0.0 0.0 0.0 20.414895480000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-231.67320666 molecule_idx=880 crystal_idx=762 pbc="F F F" H 7.64458799 10.20436118 -10.66284394 O 8.33142390 10.20425800 -8.26006782 N 8.65671198 10.20432638 -10.55681202 H 8.94735925 10.20434349 -12.63126143 C 9.08260592 10.20428273 -9.22166826 C 9.47047075 10.20432946 -11.67812986 N 10.50112827 10.20428192 -9.16544802 C 10.82625320 10.20431563 -11.57199063 N 11.25336488 10.20430000 -8.01676684 C 11.36296543 10.20431572 -10.25062951 H 11.47462648 10.20430867 -12.44227566 N 12.49246602 10.20434416 -8.41645745 N 12.61215744 10.20435418 -9.78177016 33 Lattice="42.11209548 0.0 0.0 0.0 42.11209548 0.0 0.0 0.0 42.11209548" Properties=species:S:1:pos:R:3 dft_energy_ryd=-436.69023826 molecule_idx=881 crystal_idx=763 pbc="F F F" H 18.39483623 22.00654332 -19.85693392 H 18.71817980 20.21713802 -22.29548561 O 18.80206725 21.13162966 -19.99834070 H 19.33858845 18.71171236 -20.57291160 C 19.76580289 20.28388520 -21.96859983 N 19.79647152 21.43781639 -21.02613077 C 20.14193703 18.93763590 -21.29148433 H 20.18283236 18.13217731 -22.03126193 S 20.39893789 22.09287183 -24.02186684 H 20.39173193 22.11731442 -17.58342821 H 20.66138671 24.60295235 -16.72010658 C 20.64723437 20.61421241 -23.14601737 C 20.77952703 22.93428875 -18.18892912 H 20.79319374 20.11336148 -18.77369503 C 20.91985725 24.27479619 -17.72552135 C 21.13379361 21.54024629 -20.36024598 C 21.18125554 22.76915678 -19.49978120 C 21.43012859 19.06578618 -20.52621776 C 21.42680212 25.11682324 -18.69144472 C 21.51559810 20.24606294 -19.59501384 H 21.64371516 26.17844150 -18.61665164 C 21.68209020 21.74025934 -25.11430230 C 21.69608588 19.89787118 -23.68498324 S 21.72835239 24.27368343 -20.15935832 H 21.83226250 21.66063240 -21.20337868 H 21.92749336 22.43938163 -25.90885030 H 22.03411663 18.94303494 -23.28394586 O 22.27460410 17.22663707 -21.52918206 C 22.28708323 20.54161442 -24.81179982 N 22.46353924 18.29481190 -20.59369723 H 22.52344663 20.33523018 -19.17140106 H 23.13043540 20.13724157 -25.36880826 H 23.11694767 16.74508420 -21.44055934 19 Lattice="31.876414920000002 0.0 0.0 0.0 31.876414920000002 0.0 0.0 0.0 31.876414920000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-235.64164265 molecule_idx=882 crystal_idx=764 pbc="F F F" H 12.08666999 17.09968633 -13.36713236 H 12.25821485 15.41828034 -13.60501044 N 12.34736015 16.35077580 -14.00451538 H 13.08460405 18.43589189 -15.25564105 C 13.54640164 16.52708852 -14.67443729 N 13.86225179 17.82065177 -15.03510198 N 14.29250485 15.46379463 -14.90514915 H 14.64725558 17.84778491 -15.68611994 N 15.40321160 15.76602978 -15.66606690 H 15.94611769 13.73711833 -15.56661693 C 16.17983835 14.75039099 -15.91484051 H 17.37310822 17.03815594 -16.91056866 C 17.40752002 14.93427021 -16.64807861 N 17.86124417 16.16377315 -17.07409779 N 18.27676505 13.96828683 -16.98071352 C 19.07289489 15.97187476 -17.70083636 C 19.30660524 14.60905313 -17.63258303 H 19.64354203 16.79313051 -18.11905633 H 20.16462059 14.06469279 -18.01416435 15 Lattice="21.97460664 0.0 0.0 0.0 21.97460664 0.0 0.0 0.0 21.97460664" Properties=species:S:1:pos:R:3 dft_energy_ryd=-203.49751717 molecule_idx=883 crystal_idx=765 pbc="F F F" O 9.23343624 11.55232099 -13.70761600 O 9.71282718 9.28148841 -12.85136670 N 9.79599069 10.91084655 -12.83260838 H 10.35434376 13.10730387 -10.88138245 N 10.42072350 8.84050878 -11.79188381 C 10.52718257 11.11667021 -11.75542492 H 10.73570736 11.75488167 -8.94828456 C 10.89430404 9.88873963 -11.15633665 C 11.08589050 12.30233636 -11.03237487 H 11.50241356 9.49032593 -9.09595238 C 11.54253496 11.64240123 -9.68448281 C 11.76822007 10.11680254 -9.95647070 H 11.93663856 12.72925751 -11.58768590 H 12.43697977 12.12749815 -9.27602633 H 12.81937183 9.90518282 -10.20866825 21 Lattice="31.51195488 0.0 0.0 0.0 31.51195488 0.0 0.0 0.0 31.51195488" Properties=species:S:1:pos:R:3 dft_energy_ryd=-334.50712416 molecule_idx=884 crystal_idx=766 pbc="F F F" H 12.09430393 14.70784735 17.58228673 C 13.10998686 15.08504788 17.65559738 H 13.36677631 16.25745735 15.83675017 C 13.79321616 15.88486426 16.76675742 S 14.07557508 14.70496451 19.02804760 H 14.56959824 15.34235367 13.73855499 C 15.11831176 16.19240397 17.20621557 N 15.19876078 16.15180907 13.66196937 H 15.39305228 16.24971036 12.65310589 C 15.40496000 15.61203100 18.42477684 H 15.58902456 17.80968913 15.86168130 C 16.11555962 17.02380404 16.42276515 H 16.33305516 15.67200277 18.98642418 N 16.42256933 15.77899366 14.23044667 H 16.83289224 17.49661001 17.10540522 C 16.90232108 16.20008819 15.45644995 S 17.30959926 14.34692052 12.06362431 C 17.39929328 15.01150858 13.58473177 N 18.11653641 15.73281114 15.66198449 N 18.39908536 15.01554195 14.51821439 H 19.30247035 14.57048856 14.40115854 21 Lattice="31.51195488 0.0 0.0 0.0 31.51195488 0.0 0.0 0.0 31.51195488" Properties=species:S:1:pos:R:3 dft_energy_ryd=-334.50712416 molecule_idx=885 crystal_idx=766 pbc="F F F" H 12.09430393 16.80138579 -13.92694641 C 13.10998686 16.42418526 -13.85363576 H 13.36677631 15.25177579 -15.67248297 C 13.79321616 15.62436888 -14.74247572 S 14.07557508 16.80426863 -12.48118554 H 14.56959824 16.16687947 -17.77067815 C 15.11831176 15.31682917 -14.30301757 N 15.19876078 15.35742407 -17.84726377 H 15.39305228 15.25952278 -18.85612725 C 15.40496000 15.89720214 -13.08445630 H 15.58902456 13.69954401 -15.64755184 C 16.11555962 14.48542910 -15.08646799 H 16.33305516 15.83723037 -12.52280896 N 16.42256933 15.73023948 -17.27878647 H 16.83289224 14.01262313 -14.40382792 C 16.90232108 15.30914495 -16.05278319 S 17.30959926 17.16231262 -19.44560883 C 17.39929328 16.49772456 -17.92450137 N 18.11653641 15.77642200 -15.84724865 N 18.39908536 16.49369119 -16.99101875 H 19.30247035 16.93874458 -17.10807460 20 Lattice="29.05609644 0.0 0.0 0.0 29.05609644 0.0 0.0 0.0 29.05609644" Properties=species:S:1:pos:R:3 dft_energy_ryd=-267.34571596 molecule_idx=886 crystal_idx=767 pbc="F F F" O 11.99528902 14.91658373 -15.93082172 H 12.18675889 12.48103061 -16.28368515 H 12.47834412 16.62746899 -15.32409649 N 12.97301405 12.85986302 -15.76039765 C 12.95936478 14.22503103 -15.50893522 N 13.29291883 17.00096518 -14.82559167 H 13.31889836 17.95142668 -14.47925686 N 13.92406434 11.94907052 -15.40120139 C 14.10659679 14.71321307 -14.74978628 C 14.22834342 16.09932253 -14.41014220 C 14.93465906 12.41337775 -14.71884726 C 15.11021445 13.79601454 -14.32616950 C 15.35046696 16.50221177 -13.65140548 H 15.46042176 17.55750675 -13.39423046 H 15.63892967 10.65200770 -14.69113134 O 15.91104783 11.52697807 -14.34479902 C 16.20994868 14.22470204 -13.56777361 C 16.31039803 15.58016215 -13.24027805 H 16.95988292 13.50500384 -13.24859463 H 17.16086802 15.92849002 -12.65328603 26 Lattice="36.3102642 0.0 0.0 0.0 36.3102642 0.0 0.0 0.0 36.3102642" Properties=species:S:1:pos:R:3 dft_energy_ryd=-502.96175814 molecule_idx=887 crystal_idx=768 pbc="F F F" H 13.79843725 20.65172090 -19.39701243 H 14.34565556 19.38834849 -20.56827059 C 14.66528179 20.18086119 -19.87923709 H 15.25420198 20.92128872 -20.43523186 S 15.65341604 19.48103140 -18.53664993 H 16.69869904 15.42862167 -14.55496725 S 16.72955731 16.68072548 -16.56603797 C 17.01885925 18.79504492 -19.42019523 S 17.23898291 18.92055272 -21.07646131 C 17.46375588 16.06336017 -15.02126707 H 17.72067184 16.88585357 -14.34325642 C 17.96489395 18.09542096 -18.61531889 C 18.01721847 17.82008368 -17.11831844 S 18.13382151 19.24562534 -16.01275417 H 18.35296113 15.45717815 -15.24696025 H 18.90406298 20.55038703 -17.90819369 C 19.14021798 17.46929292 -19.00399267 C 19.31907038 20.27192983 -16.93082906 H 19.48164408 21.17248064 -16.32460858 S 19.70393738 16.89580535 -17.43912143 S 19.87107882 17.27843566 -20.54447364 H 20.26800497 19.73370857 -17.05856405 H 21.02744390 15.31661404 -19.64626861 C 21.33697088 16.29029888 -20.04763274 H 21.94289178 16.83389477 -19.30996018 H 21.91981131 16.14298340 -20.96596498 21 Lattice="26.582245200000003 0.0 0.0 0.0 26.582245200000003 0.0 0.0 0.0 26.582245200000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-167.33633566 molecule_idx=888 crystal_idx=769 pbc="F F F" H 9.66270731 13.70252386 -14.51158698 H 9.85494073 14.64869421 -12.20485396 C 10.62986021 13.73525925 -14.00883346 C 10.73752538 14.26445058 -12.71776748 H 11.68243784 12.78294606 -15.63777999 C 11.76632713 13.22381851 -14.64207769 C 11.98022601 14.27582325 -12.07886455 H 12.06633365 14.66430631 -11.06167555 C 13.01967646 13.24464406 -14.01304007 C 13.12756351 13.77834648 -12.71360938 H 13.91486249 11.90421678 -15.43926761 C 14.23139108 12.67432382 -14.71829603 H 14.28976539 13.77305525 -10.90508766 C 14.45777560 13.79391702 -11.99281468 H 14.73738340 13.46056619 -15.30955485 O 14.77798371 11.35194746 -12.61978715 H 14.99850734 14.73514046 -12.20566224 C 15.26782814 12.10805115 -13.76662415 C 15.37917081 12.66355321 -12.40740061 H 16.15789122 11.67498888 -14.23618020 H 16.34912258 12.62870714 -11.89851573 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=889 crystal_idx=770 pbc="F F F" H 4.34764496 4.64190562 -5.27972903 O 5.06223290 5.30237829 -5.25001692 H 5.59012214 5.05571610 -4.47025406 17 Lattice="28.175295960000003 0.0 0.0 0.0 28.175295960000003 0.0 0.0 0.0 28.175295960000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-374.4518532 molecule_idx=890 crystal_idx=770 pbc="F F F" O 12.09960024 13.94221172 -16.17200093 H 12.79758581 11.73250186 -12.37184810 N 13.05730038 14.19901760 -15.38591025 H 13.05630941 15.58486966 -17.51391014 N 13.22655150 13.49803689 -14.24689387 N 13.63370291 12.07672918 -11.90361419 N 13.77404864 15.89542285 -16.86479722 C 13.93305556 15.20845528 -15.72632940 N 14.08300235 11.54343585 -10.74661795 C 14.28455739 13.87121744 -13.49736088 C 14.46686542 13.08211010 -12.27723378 H 14.49717770 16.57223317 -17.09588716 N 14.98256551 15.51886046 -14.87729106 N 15.18035201 14.84747656 -13.72698105 N 15.16351441 12.21980608 -10.43558221 N 15.43325611 13.18148596 -11.36255314 O 15.75840696 16.45398169 -15.22304095 14 Lattice="20.20019904 0.0 0.0 0.0 20.20019904 0.0 0.0 0.0 20.20019904" Properties=species:S:1:pos:R:3 dft_energy_ryd=-273.07328441 molecule_idx=891 crystal_idx=771 pbc="F F F" O 8.15964612 11.35755955 -9.47765128 H 8.60518544 9.95904334 -11.89738123 O 9.04716764 9.60754124 -7.26687241 C 9.07922392 10.73400164 -9.97082610 C 9.42031831 10.54106502 -11.44498907 H 9.43075598 11.52332233 -11.93326388 N 10.09151225 10.03971483 -9.24693578 N 10.09953150 9.96838387 -7.77098746 H 10.75638692 8.88013279 -12.07862714 C 10.77005763 9.80372133 -11.48701967 C 11.11554053 9.45041177 -10.04396448 O 11.15768895 10.27932496 -7.24661016 H 11.58556699 10.42911858 -11.87612417 O 12.04692409 8.79216498 -9.62425351 19 Lattice="26.38390104 0.0 0.0 0.0 26.38390104 0.0 0.0 0.0 26.38390104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-222.2864352 molecule_idx=892 crystal_idx=772 pbc="F F F" O 10.71906088 10.73982961 -14.33141334 O 11.13040575 10.45688442 -11.33618338 C 11.48086321 11.41724181 -13.65215509 C 11.68757329 11.24025190 -12.09210796 H 12.09199199 12.78976138 -16.15236249 C 12.37855232 12.51811214 -14.03059367 N 12.64880847 12.18964940 -11.75499358 C 12.62203411 13.12874395 -15.26224978 H 12.98741720 12.32988425 -10.80782177 C 13.05510294 12.94707724 -12.86849776 C 13.55187670 14.17235193 -15.30924868 H 13.77126933 14.66702383 -16.25407968 C 13.98696087 13.98798947 -12.88715520 C 14.21426642 14.58479705 -14.14108853 H 14.00418841 14.89756440 -10.92018395 H 14.94230216 15.39725785 -14.19839152 C 14.69848892 14.42837850 -11.63545229 H 15.17109911 13.57505190 -11.12394248 H 15.48367614 15.15808707 -11.86801704 22 Lattice="30.27082212 0.0 0.0 0.0 30.27082212 0.0 0.0 0.0 30.27082212" Properties=species:S:1:pos:R:3 dft_energy_ryd=-467.97900473 molecule_idx=893 crystal_idx=773 pbc="F F F" O 11.82309433 15.98273723 -15.66741832 N 12.88550050 16.44672092 -16.09329880 O 13.03454629 17.40581015 -16.85729780 H 13.04481584 14.63782255 -14.35558375 O 13.99870416 13.44603806 -15.76827551 C 13.99232041 14.63493203 -14.90331425 N 14.08917559 15.84239470 -15.64708468 O 14.85943234 11.33032149 -15.56922976 C 14.75483312 12.46062427 -15.16846501 H 15.00726058 14.66381894 -12.91741527 C 15.20386107 14.39323639 -13.95880669 H 15.23233544 16.33186835 -17.36040956 C 15.33644631 16.32057820 -16.26641903 H 15.53024503 17.34811737 -15.92973763 O 15.38107344 12.95467742 -14.03294867 N 16.38310663 15.07546989 -14.41808781 C 16.47110135 15.37933235 -15.84526169 H 16.40343375 14.42242543 -16.38114619 O 16.92237002 15.63200938 -12.29269744 N 17.15107918 15.82573372 -13.49126647 H 17.44307078 15.83540673 -16.05148290 O 18.00223352 16.57996405 -13.97439235 40 Lattice="49.23422784 0.0 0.0 0.0 49.23422784 0.0 0.0 0.0 49.23422784" Properties=species:S:1:pos:R:3 dft_energy_ryd=-450.73292121 molecule_idx=894 crystal_idx=774 pbc="F F F" H 20.23275491 25.91857918 28.83567366 H 20.61440132 24.17760933 28.79829214 H 20.78559572 28.97919329 22.36718560 C 21.04885545 25.18631531 28.76139127 H 21.20054206 25.24393982 26.57901309 H 21.59024904 26.66274413 23.11760972 H 21.73484519 28.17872389 21.08664421 H 21.70065008 25.31001576 29.63792276 C 21.78232619 28.59955333 22.10075111 C 21.83499045 25.40160009 27.46360634 H 22.24796413 26.42050242 27.42394687 H 22.24979828 27.97956803 24.13056066 C 22.24066910 27.54918527 23.11887034 H 22.47752888 29.45138843 22.08459993 H 22.84307200 26.21855798 25.28545693 S 23.20071191 24.19471814 27.43646013 C 23.60574512 25.50385334 24.98544382 C 23.94719569 24.45449946 25.85240533 S 23.92603721 27.02465747 22.65534778 C 24.25641060 25.67699711 23.75490651 C 24.96570936 23.54494212 25.46698840 C 25.27489380 24.76746792 23.36946425 S 25.29556256 22.19687776 26.56633352 C 25.61607515 23.71804005 24.23635319 S 26.02042763 25.02710325 21.78494739 H 26.37823486 23.00275870 23.93586448 H 26.74420426 19.76937543 27.13646089 C 26.98093743 21.67216080 26.10292241 H 26.97332793 22.80158958 21.79756215 H 26.97175928 21.24233287 25.09097959 C 27.38624450 23.82054486 21.75782542 C 27.43933635 20.62128611 27.12058438 H 27.52061113 23.91125137 19.58353544 H 27.48687089 21.04177340 28.13481447 H 27.63141373 22.55853840 26.10462695 H 28.02054789 23.97824937 22.64250042 C 28.17242548 24.03532100 20.46000327 H 28.43606048 20.24174401 26.85394039 H 28.60699768 25.04394805 20.42264761 H 28.98842193 23.30289864 20.38596268 20 Lattice="25.819509240000002 0.0 0.0 0.0 25.819509240000002 0.0 0.0 0.0 25.819509240000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-327.64942814 molecule_idx=895 crystal_idx=775 pbc="F F F" H 10.46504850 10.55230537 -12.45579323 O 10.72628801 11.20666985 -13.12830631 H 10.84230648 12.77154811 -11.70504299 H 11.15919574 13.28618742 -14.37913900 C 11.44521931 12.25839611 -12.46803165 C 11.89270905 13.23280939 -13.56510500 O 12.06356164 14.56128615 -12.99557711 C 12.78512604 11.76026466 -11.89369050 H 12.74118257 10.72659356 -11.51104977 O 13.19438800 12.67773790 -10.88414885 C 13.28534611 12.72332985 -13.99281578 H 13.30098513 12.23040585 -14.97088581 C 13.39439805 14.95573437 -13.03122960 O 13.69336889 11.73257062 -13.00701661 O 13.78788093 15.95431064 -12.47275520 H 14.00898586 12.33301208 -10.47372434 C 14.17968386 13.97702553 -13.93045951 H 14.21589133 14.44273639 -14.92983412 H 15.47527454 13.04309263 -12.84966568 O 15.51614107 13.74696473 -13.52871018 9 Lattice="16.62042564 0.0 0.0 0.0 16.62042564 0.0 0.0 0.0 16.62042564" Properties=species:S:1:pos:R:3 dft_energy_ryd=-95.26995316 molecule_idx=896 crystal_idx=776 pbc="F F F" H 7.08351785 10.11979907 -7.95184918 N 7.54307691 8.77380838 -9.42503928 C 7.61957069 9.28806037 -8.17412300 N 8.36142456 7.70726637 -9.38499165 C 8.45257032 8.58756843 -7.34916087 H 8.48687298 7.09931943 -10.27573212 H 8.61406602 8.87523572 -6.31567475 C 8.95787862 7.54418094 -8.11119255 H 9.65632204 6.78006118 -7.78753656 32 Lattice="47.05789284 0.0 0.0 0.0 47.05789284 0.0 0.0 0.0 47.05789284" Properties=species:S:1:pos:R:3 dft_energy_ryd=-551.26243179 molecule_idx=897 crystal_idx=777 pbc="T T T" N 18.09122373 21.04536996 20.86181327 N 19.05410471 21.60791349 21.11221815 N 20.11555079 22.10745587 21.54579437 N 20.21024303 23.67885419 19.65939627 C 20.65316383 23.13896471 20.79295035 N 21.12139983 24.65000508 19.34388224 N 21.79484213 23.77908033 21.18833232 N 22.07445910 24.74080246 20.22353913 N 22.55733575 23.38235996 22.25213611 H 22.68417984 26.10897308 22.11895425 H 23.47673428 26.52377933 24.43979230 C 23.38994755 24.21798369 22.81717532 C 23.62678940 25.66488034 22.46406456 N 24.15896988 21.02661640 29.38791533 N 23.96412765 21.60721277 27.08200663 N 24.15016432 21.26114171 28.26957756 C 24.22476289 26.45475970 23.63475263 H 23.40366717 21.77714296 23.47559755 H 24.45530709 27.47681445 23.30570520 N 23.86958194 22.28848663 24.23031006 C 24.20635193 23.62573743 23.88573181 H 24.29898430 25.69457556 21.58983976 C 25.21648151 24.31696592 24.46811145 C 24.95340621 21.24797283 26.18058274 C 25.47906440 25.76577341 24.18108410 H 25.82574729 26.26491200 25.09878441 N 24.84842050 21.55188192 24.85553692 H 25.87373108 23.80260613 25.17084159 H 26.31153664 25.85790329 23.45771352 N 26.09608580 20.59800274 26.38817335 N 25.98227494 21.08317185 24.22688483 N 26.69316436 20.51370366 25.15260570 13 Lattice="22.43030076 0.0 0.0 0.0 22.43030076 0.0 0.0 0.0 22.43030076" Properties=species:S:1:pos:R:3 dft_energy_ryd=-177.78547597 molecule_idx=898 crystal_idx=778 pbc="F F F" O 8.38091992 11.49323570 -10.31518982 C 9.56023301 11.42859698 -10.67945836 H 9.74263672 13.50632562 -10.69305412 N 10.26670169 10.27044361 -10.90960528 N 10.27461402 12.66093432 -10.88461782 C 11.52902811 10.33258838 -11.33052698 C 11.55968663 12.71521277 -11.32556269 H 11.65635499 8.28937957 -11.31872847 H 11.99507843 13.70547313 -11.45784547 N 12.16289678 9.14135775 -11.53526235 C 12.24180304 11.55952956 -11.57716668 H 13.13550658 9.09586697 -11.80704462 H 13.26673644 11.57325201 -11.93813364 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=899 crystal_idx=778 pbc="F F F" H 4.64414341 5.39587263 -4.40949348 H 4.96787988 4.54180060 -5.64884574 O 5.38797672 5.06232676 -4.94166079 25 Lattice="31.768140600000002 0.0 0.0 0.0 31.768140600000002 0.0 0.0 0.0 31.768140600000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-340.57441449 molecule_idx=900 crystal_idx=779 pbc="F F F" O 12.67072698 16.22668186 -15.78977763 H 13.03963984 15.48013067 -16.29761136 H 13.15554509 17.33436909 -14.15138041 H 13.42613724 15.57477508 -13.92879402 C 13.52275422 16.41910337 -14.63327129 O 14.87576296 19.02134597 -15.52675958 H 14.98830302 14.01162392 -14.22100080 C 14.94546188 16.60527414 -15.05645058 C 15.46832057 17.94197125 -15.50802609 H 15.65225838 16.47670378 -18.04137530 H 15.91154797 14.71960653 -18.03653662 C 15.92997555 15.68989461 -15.15495593 C 15.93429605 14.26251617 -14.72839335 H 16.51230597 12.58701300 -15.61206597 C 16.40270756 15.69182699 -18.19795377 H 16.77147925 14.11484990 -14.02511159 H 16.80594244 15.72711683 -19.21646035 O 16.12044778 13.42885106 -15.90556875 N 16.78169899 17.71006281 -15.88786090 C 17.18388974 16.31397969 -15.75116188 C 17.51386297 15.78713993 -17.19604373 H 17.39943255 18.44022096 -16.22880932 O 18.31892314 16.11502736 -14.93702153 O 18.68953517 15.51293528 -17.43971037 H 19.02935276 15.85728776 -15.57820686 20 Lattice="30.70301976 0.0 0.0 0.0 30.70301976 0.0 0.0 0.0 30.70301976" Properties=species:S:1:pos:R:3 dft_energy_ryd=-216.65938099 molecule_idx=901 crystal_idx=780 pbc="F F F" H 12.66693961 12.15543308 -16.52334185 N 12.79432652 12.09659479 -15.50378443 H 13.32287639 11.22880806 -15.35249697 H 13.34780291 13.68939337 -14.32549808 N 13.63756700 13.17647875 -15.15119801 H 13.80683106 15.66581554 -14.14147293 C 14.52966970 13.71408856 -16.05633755 O 14.75050416 13.14389751 -17.14351107 C 14.75811271 15.84504532 -14.64512780 H 15.08389412 17.66271021 -13.53084635 C 15.22075152 14.97266348 -15.64835732 C 15.47066473 16.99061444 -14.29942819 C 16.41227659 15.30827729 -16.31890733 C 16.68484535 17.29888961 -14.94737463 H 16.75343083 14.64913162 -17.11746063 H 16.96407733 19.12253030 -14.03093240 C 17.13654087 16.44319505 -15.97500086 N 17.44335887 18.39418195 -14.55036542 H 18.06314274 16.67832039 -16.50286871 H 18.12988719 18.74143087 -15.21318968 27 Lattice="25.18870284 0.0 0.0 0.0 25.18870284 0.0 0.0 0.0 25.18870284" Properties=species:S:1:pos:R:3 dft_energy_ryd=-174.63424276 molecule_idx=902 crystal_idx=781 pbc="F F F" H 10.08246221 12.34317354 -11.99910213 H 10.75829626 13.92123749 -15.05732717 O 10.60382793 13.78738311 -14.10499533 H 10.99512178 11.73713365 -14.24315201 C 11.16265589 12.42124058 -12.19479473 H 11.24709335 14.53858148 -11.70128206 C 11.37383305 12.62814640 -13.70397618 H 11.44557453 10.25943365 -12.33028699 H 11.58827298 13.45592800 -10.32916824 H 11.71473849 10.93576159 -10.70457054 C 11.75655209 13.60963902 -11.40752643 C 11.87369213 11.11459225 -11.78075670 C 12.88166832 12.78151217 -14.00156496 H 12.96725541 14.90031157 -13.50292363 H 13.01459864 12.95026724 -15.08442605 H 13.18072757 10.62548322 -14.16451912 C 13.26822337 13.72262621 -11.69663644 C 13.38355450 11.22847001 -12.07816641 C 13.46885260 13.96663975 -13.20695525 C 13.58929744 11.47225580 -13.58829583 H 13.69258777 14.56469462 -11.12769784 H 13.84302575 12.24127333 -10.20428464 H 13.89008764 10.29579222 -11.78496396 C 13.97362493 12.41350687 -11.28511292 H 14.54201922 14.06732465 -13.43853160 H 14.66510835 11.54455698 -13.81661910 H 15.05562953 12.49141639 -11.48074560 10 Lattice="21.013896959999997 0.0 0.0 0.0 21.013896959999997 0.0 0.0 0.0 21.013896959999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-161.58425931 molecule_idx=903 crystal_idx=782 pbc="F F F" H 8.33481758 10.31604047 -8.84179100 N 9.08909626 9.71141856 -9.15386516 H 9.53489259 9.18293802 -8.40687445 S 9.54368709 11.53180283 -11.16738219 C 9.99511130 10.24940107 -10.05207140 C 11.13469031 11.44563548 -11.86019464 N 11.22582506 9.80496674 -10.19408463 H 11.42318938 12.08988447 -12.68489297 C 11.86283946 10.48061675 -11.21794104 H 12.89386076 10.22530543 -11.45891232 36 Lattice="43.225743959999996 0.0 0.0 0.0 43.225743959999996 0.0 0.0 0.0 43.225743959999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-456.89310458 molecule_idx=904 crystal_idx=783 pbc="F F F" O 18.85355664 24.71551868 -18.78967735 H 19.47098853 21.76388743 -19.99797597 H 19.47224242 23.22004079 -21.79349312 S 20.28689185 24.90039939 -19.00759830 H 20.31235612 19.35736721 -22.25539824 H 20.30508766 20.51869077 -23.67062448 C 20.52493948 22.03671633 -19.86328691 C 20.52537526 23.41207899 -21.55217630 H 20.78575589 25.35991940 -16.75763825 C 20.86180787 23.54875275 -20.03597951 O 20.79503873 26.14867606 -19.57203852 C 20.88882221 20.07578021 -22.85189233 H 20.99476079 21.52672607 -19.01085196 H 20.86378936 23.59205158 -17.09720674 H 21.00256889 18.53934322 -25.60463194 H 20.99533842 24.15140303 -22.21332556 C 21.13926726 24.59097956 -17.45531381 C 21.39730137 22.16393957 -21.16306860 C 21.82473863 21.05807824 -22.05897530 C 22.08275485 18.63105404 -25.76671678 H 22.22668876 19.07063538 -21.00870135 H 22.21945686 24.68270587 -17.61740962 H 22.35824373 19.62996895 -26.12480455 H 22.22727376 21.69531049 -24.21117223 C 22.33322310 23.14624066 -20.37014609 O 22.42695979 17.07344204 -23.65000841 C 22.36023339 19.67328044 -23.18605069 H 22.43627652 17.86210447 -26.46439385 C 22.69666090 19.80994447 -21.66985730 C 22.69710084 21.18530415 -23.35874628 H 22.91694689 22.70334662 -19.55140073 H 22.90967562 23.86467353 -20.96663123 S 22.93510252 18.32152169 -24.21438354 H 23.74978588 20.00199595 -21.42852500 H 23.75104419 21.45815619 -23.22404813 O 24.36846782 18.50648853 -24.43237354 19 Lattice="26.08066944 0.0 0.0 0.0 26.08066944 0.0 0.0 0.0 26.08066944" Properties=species:S:1:pos:R:3 dft_energy_ryd=-228.88503396 molecule_idx=905 crystal_idx=784 pbc="F F F" O 10.34324283 13.03810453 -11.10028867 N 11.05807023 13.03810412 -13.30018980 C 11.28855491 13.03812899 -11.90218184 O 11.98963843 13.03811160 -15.43827160 C 12.09204058 13.03812060 -14.07302101 H 12.47361036 12.16030088 -9.48414725 H 12.47361272 13.91591284 -9.48414350 C 12.70077251 13.03810936 -11.42649671 C 12.94693405 13.03811306 -9.94841294 C 13.33151511 13.03814112 -16.01553288 N 13.41205840 13.03810961 -13.69047069 H 13.42563200 13.93498820 -16.64041327 H 13.42563019 12.14124241 -16.64039786 C 13.70932605 13.03812756 -12.33586018 H 14.02128027 13.03810158 -9.71673947 C 14.32917558 13.03812572 -14.82436712 H 14.76737195 13.03810889 -12.07432982 H 14.96785193 12.14216220 -14.81445573 H 14.96785741 13.93406233 -14.81445514 31 Lattice="39.12354431999999 0.0 0.0 0.0 39.12354431999999 0.0 0.0 0.0 39.12354431999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-452.39467184 molecule_idx=906 crystal_idx=785 pbc="T T T" H 16.02958982 18.25301705 19.41889761 H 16.45473577 16.45248873 20.74142923 H 16.29052345 18.75389382 16.79585850 O 17.00869299 16.45966199 19.93850550 O 17.16550414 20.26271382 17.85355282 C 17.04215255 17.82613155 19.47082733 H 17.66692219 19.73446295 20.29083427 H 18.18307423 17.40698139 21.82354379 C 17.28740030 18.99789216 17.19488338 O 17.91451564 18.34467631 21.75604956 C 17.96241687 18.68209324 20.37215640 H 18.06210565 20.53500344 18.17514775 C 17.74538333 17.86250570 18.11459717 H 17.99384683 19.04794842 16.34596055 H 17.62645980 16.89880926 17.59716000 O 19.17595567 18.00232224 18.41036793 C 19.36396478 18.47600669 19.73716752 N 19.68774649 20.83947645 19.12253546 H 19.97208102 17.76519359 20.32043476 N 20.15594891 19.70650887 19.71748303 H 20.46420626 22.76957282 18.85878025 C 20.62953336 21.77647524 19.26587948 C 21.40789744 19.90548479 20.23574667 C 21.74525632 21.24824129 19.97050384 N 22.17272155 18.99608455 20.88083739 C 23.00698520 21.62323429 20.48146532 H 23.00064703 23.64302787 20.00932432 N 23.35665355 19.43334391 21.29520137 N 23.53874258 22.86709384 20.37204970 N 23.77216657 20.69660989 21.11960194 H 24.42620188 23.04307580 20.83305907 12 Lattice="20.4107148 0.0 0.0 0.0 20.4107148 0.0 0.0 0.0 20.4107148" Properties=species:S:1:pos:R:3 dft_energy_ryd=-247.40969394 molecule_idx=907 crystal_idx=786 pbc="F F F" O 8.71610402 11.53431071 -11.97633405 H 8.90509661 9.01562869 -11.78553509 C 9.39958561 10.92206145 -11.16247242 N 9.46361076 9.52663708 -11.10496443 O 10.22770155 7.53422831 -10.21327870 H 10.18518051 12.56867968 -10.19838161 C 10.99609473 10.92865415 -9.23807095 N 10.95415305 9.53289127 -9.30788510 N 10.19262889 11.55082141 -10.19819561 C 10.21563790 8.76061636 -10.20928873 H 11.51787280 9.02397660 -8.63038113 O 11.66919286 11.54435352 -8.41807149 82 Lattice="52.033642920000005 0.0 0.0 0.0 52.033642920000005 0.0 0.0 0.0 52.033642920000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-565.52490146 molecule_idx=908 crystal_idx=787 pbc="F F F" H 22.83561198 26.10572840 -23.56811277 H 23.01043032 27.85800805 -23.36155029 H 23.09268615 26.78411798 -21.96763751 H 23.11054353 27.36499037 -25.37365628 H 23.32901029 26.17135877 -26.66754004 C 23.38325629 26.88355699 -23.02115120 H 23.57835952 27.91135391 -26.98122904 H 23.59221386 24.74847304 -24.77001316 H 23.60883731 28.60207106 -21.09976920 H 23.65486034 25.18690640 -28.92751370 C 23.71802824 27.10840364 -26.24501420 H 23.79340943 23.70344934 -29.88694119 H 23.80219874 25.28680844 -30.70732658 H 24.02160052 30.06476090 -22.02051784 C 24.13904670 24.74540923 -29.80934673 H 24.23517276 29.16628961 -24.27699013 H 24.35099123 26.64641758 -20.38289214 C 24.38449947 29.35786274 -21.26022147 H 24.51624326 29.91492526 -20.31931408 H 24.57930328 27.00406680 -28.47573501 C 24.69452164 24.69738955 -24.82685970 H 24.83491567 24.85334788 -22.06195714 H 24.84949446 23.05553282 -26.30969316 C 24.91507695 26.71866926 -23.19561633 H 24.99770793 23.99539189 -24.03501755 C 25.07720846 24.11556908 -26.15487094 C 25.20356356 26.96415819 -25.84140597 C 25.32121752 28.98923844 -24.25697381 C 25.33590104 26.06909728 -24.56915702 C 25.38579263 26.42370227 -20.68188360 C 25.42986223 25.77858593 -22.07376010 H 25.54233852 29.03233883 -26.42329136 H 25.61375176 23.05880569 -28.39641334 C 25.66876067 26.95685102 -28.39357937 C 25.68523439 24.77554210 -27.15154767 C 25.67477698 24.77324608 -29.70500827 H 25.69970525 23.11100755 -31.08420342 C 25.70590117 28.06315169 -23.09351711 C 25.73279572 28.75272236 -21.69630796 C 25.79233029 28.37064359 -25.57805040 H 25.79400420 29.97474344 -24.14398077 H 25.79040871 25.72691639 -19.93354634 H 25.84977393 26.76643221 -30.54215761 H 25.98436511 28.01607062 -28.37964917 C 26.01802412 26.26757389 -27.04246736 H 26.00990217 24.67439738 -31.84082436 H 26.07558102 28.18791032 -19.63287616 C 26.12099828 24.03761280 -28.40861622 C 26.18802531 26.22788848 -29.64183422 C 26.19496861 27.71686205 -20.62845295 C 26.24234621 24.06108884 -30.95443551 H 26.37676761 30.77174844 -22.27553273 H 26.41234050 25.88131263 -24.44975249 H 26.46680252 21.55135317 -29.80111027 H 26.46977892 25.49765162 -22.29911185 H 26.75938882 27.77090765 -23.26126848 C 26.75972443 29.90713516 -21.71757250 H 26.89077769 28.31354372 -25.52524052 H 26.96608520 30.25021513 -20.69025958 H 27.28835032 26.22268692 -29.66714692 C 27.53930500 26.37150553 -26.71523450 C 27.55498076 21.55093389 -29.65461119 O 27.58065551 27.32299048 -20.79841790 C 27.64505779 23.76126648 -28.39832743 H 27.70494806 29.59695203 -22.18792368 C 27.74707217 23.77088054 -30.89243629 H 27.72751527 27.70382483 -28.10679006 H 27.76622256 21.03923809 -28.70321838 H 27.89735499 23.22372945 -27.47144323 H 28.01533926 20.97093764 -30.46626931 H 28.04535067 23.21189976 -31.79464050 O 28.09764525 25.72667892 -25.84388069 C 28.13583590 22.97377830 -29.62904158 H 28.13090811 28.11701124 -20.67611376 H 28.20470298 24.70790591 -28.36486361 H 28.31465480 24.71921506 -30.89165886 O 28.29960959 27.26280097 -27.44750205 C 29.67369783 22.88770743 -29.53312243 H 29.95466057 22.28047814 -28.66042481 H 30.08431396 23.90468742 -29.38967012 H 30.21933416 22.85242594 -31.42063975 O 30.30219340 22.24608370 -30.66327932 31 Lattice="41.99540688 0.0 0.0 0.0 41.99540688 0.0 0.0 0.0 41.99540688" Properties=species:S:1:pos:R:3 dft_energy_ryd=-414.10495608 molecule_idx=909 crystal_idx=788 pbc="F F F" S 17.51987571 21.39593051 -24.18691278 H 17.66219494 20.22929498 -26.27757079 C 18.40737214 20.68940946 -25.61739196 H 18.66882492 22.60916854 -22.46427251 H 18.96272682 19.54698194 -22.24613265 C 19.02336550 22.10550659 -23.37155046 H 18.91549967 21.49830677 -26.16700149 H 19.46922837 22.84107859 -24.05879223 S 19.62090712 19.39971025 -25.17041885 N 19.66569973 20.25482945 -22.01029399 N 20.06188245 21.14702030 -23.01188403 O 20.07256685 19.21154645 -20.03197185 C 20.37821488 20.10031538 -20.83010037 C 20.70501406 20.50251714 -24.15400923 H 20.71821066 22.54483089 -18.45995482 H 21.10411253 21.29318707 -24.80783414 H 21.14757908 22.10773673 -20.88809268 H 21.52530002 19.86821142 -23.79567784 C 21.51974270 21.10644102 -20.62767546 C 21.58399626 21.91777323 -18.23859900 H 21.72977272 22.59811992 -16.18790055 C 22.11506235 21.10061250 -19.24490620 C 22.14707043 21.94698513 -16.96008117 H 22.29502258 20.88321118 -21.37850822 C 23.22725511 20.30373559 -18.93753684 C 23.25850153 21.14174122 -16.67427337 H 23.37224648 21.71904533 -14.83676180 H 23.64960258 19.65814027 -19.70907394 C 23.80513637 20.31978242 -17.66744668 O 23.86509186 21.12299389 -15.43025728 H 24.67554905 19.70846118 -17.42974218 10 Lattice="16.49564028 0.0 0.0 0.0 16.49564028 0.0 0.0 0.0 16.49564028" Properties=species:S:1:pos:R:3 dft_energy_ryd=-113.17919137 molecule_idx=910 crystal_idx=789 pbc="F F F" H 6.65899873 8.19266388 -8.91754094 H 7.55088156 7.42682341 -6.72057594 C 7.74724482 8.05508911 -8.77726008 H 8.04067334 7.05902854 -9.15013702 H 7.83625500 9.18132840 -6.94473517 C 8.10882793 8.17162881 -7.30541369 O 8.48940657 9.09606194 -9.46331514 H 8.53965798 8.86482562 -10.40624443 O 9.50517183 7.91062167 -7.08193572 H 9.98386173 8.50290809 -7.69382137 26 Lattice="29.38298328 0.0 0.0 0.0 29.38298328 0.0 0.0 0.0 29.38298328" Properties=species:S:1:pos:R:3 dft_energy_ryd=-274.22432249 molecule_idx=911 crystal_idx=790 pbc="F F F" H 11.58501249 14.38495042 -15.89674741 H 11.70844365 16.18130724 -15.78006925 H 12.06796291 15.28919018 -18.15996559 C 12.26220775 15.25611418 -15.99264173 C 12.85768624 15.27594708 -17.39528801 O 13.29948413 15.17767459 -14.99661877 H 13.50541665 16.16553071 -17.51726311 H 13.51942229 13.10550086 -15.07505158 O 13.63280524 14.08139291 -17.61709294 H 14.00050932 14.88182130 -12.60970318 C 14.13443240 14.01932271 -15.21407546 H 14.13206624 13.08577442 -12.53252795 C 14.67870110 14.01885178 -12.73036149 C 14.69412350 14.01885153 -16.64245817 H 15.24075866 13.08577426 -16.84028759 C 15.23838712 14.01931847 -14.15874590 H 15.37231737 14.88182174 -16.76311155 O 15.74002407 14.08139242 -11.75573234 H 15.85339096 13.10549204 -14.29777431 H 15.86741526 16.16553047 -11.85556182 O 16.07333775 15.17766788 -14.37620615 C 16.51514448 15.27594542 -11.97754010 C 17.11061735 15.25611250 -13.38018832 H 17.30487115 15.28918812 -11.21286657 H 17.66437763 16.18130644 -13.59276600 H 17.78781458 14.38495085 -13.47608506 26 Lattice="29.38298328 0.0 0.0 0.0 29.38298328 0.0 0.0 0.0 29.38298328" Properties=species:S:1:pos:R:3 dft_energy_ryd=-274.22432249 molecule_idx=912 crystal_idx=790 pbc="F F F" H 11.58501083 14.98787457 -15.89674035 H 11.70844778 13.19151898 -15.78005941 H 12.06795426 14.08363730 -18.15995884 C 12.26220806 14.11671292 -15.99263709 C 12.85768093 14.09688000 -17.39528531 O 13.29948766 14.19515754 -14.99661926 H 13.50541015 13.20729495 -17.51726359 H 13.51943445 16.26733338 -15.07505110 O 13.63280134 15.29143300 -17.61709307 H 14.00050804 14.49100368 -12.60971386 C 14.13443829 15.35350695 -15.21407951 H 14.13206675 16.28705116 -12.53253782 C 14.67870191 15.35397389 -12.73036724 C 14.69412431 15.35397364 -16.64246392 H 15.24075917 16.28705100 -16.84029746 C 15.23839301 15.35350271 -14.15874995 H 15.37231609 14.49100412 -16.76312223 O 15.74002017 15.29143251 -11.75573247 H 15.85340312 16.26732456 -14.29777383 H 15.86740876 13.20729471 -11.85556230 O 16.07334128 14.19515083 -14.37620664 C 16.51513917 14.09687834 -11.97753740 C 17.11061766 14.11671124 -13.38018368 H 17.30486250 14.08363524 -11.21285982 H 17.66438176 13.19151818 -13.59275616 H 17.78781292 14.98787500 -13.47607800 14 Lattice="20.493058320000003 0.0 0.0 0.0 20.493058320000003 0.0 0.0 0.0 20.493058320000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-220.28831707 molecule_idx=913 crystal_idx=791 pbc="F F F" H 7.91784502 10.19356593 -8.35527589 H 8.34450387 10.34125480 -10.93269591 S 8.43833771 11.38700069 -8.72700047 C 9.12096883 10.82128166 -10.32645378 H 9.41454241 11.74524368 -10.84770900 O 9.99790771 9.00278272 -12.44993586 H 10.03988695 8.97780779 -9.66768561 C 10.34237475 9.89309890 -10.20002350 C 10.78227838 9.42829582 -11.61525488 H 11.44710957 11.50664550 -9.52154077 H 11.50758370 10.21698181 -8.51345783 N 11.50048464 10.48463513 -9.49788594 O 12.11763075 9.53064774 -11.82303892 H 12.45505287 9.89726500 -10.94854876 12 Lattice="20.5702686 0.0 0.0 0.0 20.5702686 0.0 0.0 0.0 20.5702686" Properties=species:S:1:pos:R:3 dft_energy_ryd=-267.39741268 molecule_idx=914 crystal_idx=792 pbc="F F F" O 8.91487528 8.16573727 -10.53374160 H 9.21318058 8.87854278 -8.31034402 C 9.59229995 9.18918682 -10.67481967 O 9.75850228 9.70252145 -8.27747040 O 9.95922587 9.53183914 -13.09933981 C 10.05329566 10.00880464 -9.55291673 C 10.11976097 9.87588821 -11.94234218 C 10.80305394 11.09445730 -9.96612921 C 10.90718197 11.11736437 -11.44563039 H 11.20825508 11.85870866 -8.26055479 O 11.38440787 12.03726827 -9.20835164 O 11.49153871 11.94525924 -12.13393771 13 Lattice="23.24950236 0.0 0.0 0.0 23.24950236 0.0 0.0 0.0 23.24950236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-177.62738586 molecule_idx=915 crystal_idx=793 pbc="F F F" H 10.03326577 10.71980160 -10.78207685 H 10.47651470 9.12728803 -13.01703976 C 10.67693735 10.84976895 -11.64390317 C 10.92326988 10.08342525 -12.76986508 H 11.45093803 13.89279274 -11.16507609 N 11.47727812 11.95291051 -11.76630943 N 11.62814822 12.94786935 -10.82587389 C 11.88726521 10.81520628 -13.50688849 N 12.24144785 11.95402518 -12.88865809 H 12.33987543 10.56988938 -14.46284989 H 12.58036122 13.72233571 -9.17335474 C 12.45192282 12.76215752 -9.72178654 O 12.92204576 11.69179991 -9.36558838 16 Lattice="22.68553392 0.0 0.0 0.0 22.68553392 0.0 0.0 0.0 22.68553392" Properties=species:S:1:pos:R:3 dft_energy_ryd=-161.09954261 molecule_idx=916 crystal_idx=794 pbc="F F F" H 10.39434157 9.69949280 -9.42929794 O 10.68021371 12.36759934 -8.56577354 O 10.79232145 13.69757140 -11.13112141 C 10.95133491 11.77423232 -9.60944497 C 11.04806249 12.36319744 -10.96568767 H 10.92590284 9.33599847 -11.73227360 H 11.24613857 12.62668851 -13.69476412 H 10.91444622 13.92830629 -12.07208411 H 11.16864649 10.86614383 -13.94471153 C 11.26729121 10.28099463 -9.75894021 C 11.40916432 11.43387341 -11.88686977 C 11.63992226 11.65986808 -13.34383175 C 11.59199383 10.07455172 -11.25467272 H 12.09953299 10.01566611 -9.09232008 H 12.71865162 11.63581339 -13.57455179 H 12.62090534 9.70887198 -11.41252452 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=917 crystal_idx=794 pbc="F F F" H 4.65830163 4.85878902 -5.70381012 O 4.95377220 4.66139487 -4.79745722 H 5.38792617 5.47981613 -4.49873265 22 Lattice="27.557296200000003 0.0 0.0 0.0 27.557296200000003 0.0 0.0 0.0 27.557296200000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-453.78283877 molecule_idx=918 crystal_idx=795 pbc="F F F" H 11.23447444 12.39691543 -11.93166315 O 11.49312058 11.43225111 -14.17005453 N 11.72682276 13.03309582 -12.56507263 O 11.95143856 14.42248440 -10.76019913 C 11.95721438 12.52183423 -13.84238068 C 12.14789972 14.21653938 -11.95367319 H 12.26004266 15.54369637 -15.20173663 H 12.35706773 13.15302819 -15.79970901 C 12.76633454 13.36889950 -14.80456730 S 12.98513654 15.47804831 -12.89747933 C 12.94569065 14.90501370 -14.63264410 C 14.33044485 13.21721051 -14.86757111 C 14.37820558 14.71999884 -15.24659615 H 14.31109328 14.83467069 -16.33783006 O 14.61547838 11.76849094 -12.97343942 H 14.70030783 12.51085974 -15.62266049 C 14.95352371 12.80544839 -13.54435124 S 15.79074192 15.73545726 -14.74244238 N 15.97614737 13.59019753 -13.01388755 H 16.39427426 13.20856241 -12.16066226 C 16.46268394 14.86407009 -13.34265944 O 17.36619637 15.37756724 -12.69306037 18 Lattice="24.048435599999998 0.0 0.0 0.0 24.048435599999998 0.0 0.0 0.0 24.048435599999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-224.16550379 molecule_idx=919 crystal_idx=796 pbc="F F F" H 9.80804174 11.66036575 -10.96538240 H 10.23918358 12.79500276 -12.95822467 H 10.21373741 13.72978779 -11.40261013 H 10.54319537 10.45194775 -10.01089735 N 10.64132477 11.34711977 -10.47887401 C 10.82226804 13.42500666 -12.26484410 H 11.14580180 14.32594786 -12.79382998 C 11.84699030 11.60307840 -11.07365746 N 12.01874200 12.70369873 -11.81696632 O 12.17377101 10.70650403 -13.60759446 H 12.65959297 9.87478536 -10.43135596 N 12.90987656 10.81734777 -10.72208199 H 13.15987177 13.67800311 -13.27532835 C 13.17652280 12.73258449 -12.72379665 C 13.14657647 11.50858659 -13.76381261 H 13.66332304 10.80120919 -11.40836706 H 14.11105340 12.70557760 -12.14650673 O 14.11797271 11.53129222 -14.55371547 10 Lattice="18.477653040000003 0.0 0.0 0.0 18.477653040000003 0.0 0.0 0.0 18.477653040000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-224.35392859 molecule_idx=920 crystal_idx=797 pbc="F F F" O 7.10556631 7.99613894 -8.10855506 N 8.04280559 8.77278959 -8.31654473 O 8.36930296 9.74189729 -7.60819845 H 8.44958512 7.69542728 -9.97626799 N 8.79336252 8.50567166 -9.46186797 C 9.89723911 9.20808469 -10.05646037 H 9.89790701 10.58576715 -8.52396870 N 10.33952127 10.30441354 -9.39828149 O 10.33471248 8.74383044 -11.11019997 H 11.12654652 10.80252831 -9.79620417 26 Lattice="41.27135544 0.0 0.0 0.0 41.27135544 0.0 0.0 0.0 41.27135544" Properties=species:S:1:pos:R:3 dft_energy_ryd=-560.57856799 molecule_idx=921 crystal_idx=798 pbc="F F F" H 16.09657256 22.00380550 -23.05727277 H 16.16858304 23.57040953 -22.20459687 C 16.75718805 22.83147544 -22.76538097 H 17.14839920 23.31490071 -23.67037683 H 17.52363743 21.80227175 -20.99823299 C 17.88823876 22.33679644 -21.88746690 H 18.56203602 23.14768821 -21.57346132 O 18.67236933 21.38584609 -22.69349495 O 18.70324527 21.33245435 -18.86361852 C 19.72882160 20.78777267 -22.15469325 O 20.09811441 19.57075902 -24.22770549 S 19.96510073 21.77145739 -19.44565307 C 20.33688246 20.84196831 -20.92170860 C 20.42694480 19.81591171 -23.07783072 O 20.19425233 23.19423575 -19.66369462 S 21.59696427 20.95331945 -18.26158168 C 21.47259556 19.97303082 -20.77468038 S 21.82591020 19.05612686 -22.22181186 C 22.14267958 19.92189382 -19.57742444 C 23.29689238 19.02940397 -19.35435694 O 23.73493276 19.09694054 -18.06320308 O 23.79227462 18.31249589 -20.22322154 H 24.95146134 18.24115760 -16.66813704 H 24.72802346 17.24351766 -18.16231418 C 24.88430305 18.25240923 -17.76011508 H 25.78444068 18.69281514 -18.20882979 33 Lattice="44.31780108 0.0 0.0 0.0 44.31780108 0.0 0.0 0.0 44.31780108" Properties=species:S:1:pos:R:3 dft_energy_ryd=-171.8913828 molecule_idx=922 crystal_idx=799 pbc="F F F" H 18.34433726 21.87082263 17.04925613 H 19.03174571 23.24185917 19.39000186 H 19.33647785 23.26605827 16.59228344 C 19.37896827 22.20287903 16.87480356 H 19.77676559 21.64054195 16.01921899 C 19.91602764 22.60398617 19.32326820 C 20.23504764 21.99435659 18.10126676 H 20.43722884 22.90620955 21.39092885 C 20.71205599 22.41267465 20.45861065 H 21.39469064 21.91286517 23.21510326 C 21.38161489 21.18637375 18.05364394 H 21.65205621 20.70221454 17.11288794 C 21.85627335 21.60199368 20.41103464 H 22.13639125 22.54721289 25.62838781 C 22.17609235 20.99563679 19.18568220 C 22.41761389 22.15185972 22.87980032 H 22.42640653 23.23182352 22.65281358 C 22.74641263 21.35535050 21.61396887 H 22.72322638 20.27753559 21.85551587 H 22.84897632 23.02552680 28.03951398 H 23.06493440 20.36388826 19.12120996 C 23.16542486 22.71319050 25.26494589 H 23.22992879 23.78178363 24.99400594 H 23.34865268 20.79073778 24.28530249 C 23.40640362 21.85997705 24.01494743 H 23.78988716 21.56683727 21.32293415 C 23.86238189 23.23648548 27.66480472 H 23.92273326 24.31591309 27.45639918 H 24.12100190 21.34127827 26.63692379 C 24.15371818 22.41842070 26.40052225 H 24.43409835 22.03122494 23.65049687 H 24.57489888 23.00622414 28.47004307 H 25.17841358 22.62714482 26.05036007 19 Lattice="29.785334040000002 0.0 0.0 0.0 29.785334040000002 0.0 0.0 0.0 29.785334040000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-307.20857373 molecule_idx=923 crystal_idx=800 pbc="F F F" O 12.13832336 16.55220466 -13.41314551 H 12.87117678 14.80962150 -14.77603684 H 13.07725267 13.03035058 -16.52443956 N 13.35027980 16.72186219 -13.19428453 O 13.80404697 17.39901938 -12.24233967 C 13.94218076 15.02766500 -14.80257586 C 14.15588504 13.14296572 -16.42280190 C 14.35532492 16.08731652 -14.06115319 C 14.71597751 14.12122944 -15.59786048 H 14.87441821 11.54298544 -17.77729379 C 15.11514935 12.35162928 -17.09024273 C 15.73931839 16.64887364 -13.92935168 H 15.66958298 17.73137211 -13.74468224 H 16.07959589 16.23921685 -12.05502653 H 16.28843858 16.49415730 -14.86787540 C 16.40858487 12.71286054 -16.75856807 O 16.51763127 16.00648522 -12.89647638 S 16.45816135 14.01090668 -15.64227232 H 17.33870883 12.26931539 -17.10361082 14 Lattice="22.03123104 0.0 0.0 0.0 22.03123104 0.0 0.0 0.0 22.03123104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-249.48665695 molecule_idx=924 crystal_idx=801 pbc="F F F" H 9.08772660 11.33369017 -11.80788724 H 9.39934026 10.03401380 -9.80501840 H 10.07699593 10.16863360 -12.71598802 C 10.03294354 10.77618426 -11.80397824 C 10.24586606 9.94558090 -10.49687786 H 10.44029530 8.88485350 -10.70005308 O 10.54543087 12.62726806 -13.69628357 N 11.16756041 11.74755647 -11.82347242 N 11.39185627 12.66877130 -12.80031317 N 11.43921502 10.58643682 -9.93992421 C 11.95472281 11.58065483 -10.69165158 N 12.21571324 10.43051975 -8.83848450 N 13.03849283 12.08250723 -10.11760019 N 13.16234061 11.33182896 -8.96096719 18 Lattice="34.791671879999996 0.0 0.0 0.0 34.791671879999996 0.0 0.0 0.0 34.791671879999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.37449218 molecule_idx=925 crystal_idx=802 pbc="F F F" H 15.27028782 20.53239639 -14.97594239 H 16.37745114 16.22285539 -17.37441230 O 15.59181518 18.04175882 -15.64911850 C 16.30189441 20.40556051 -14.62114372 H 16.29481590 19.79062984 -13.71096909 H 16.78253877 21.37125876 -14.43982076 C 16.62295295 18.55473172 -16.07538384 C 17.25844177 16.79404975 -17.66957018 O 17.10882827 19.76333119 -15.64745953 O 17.67105359 15.01637350 -19.13219094 C 17.52151448 17.98573663 -17.11023005 C 18.15686149 16.22505601 -18.70447614 H 17.99718689 13.40854930 -20.34001067 H 18.48491622 14.98922229 -21.06867910 C 18.47800754 14.37438483 -20.15858930 O 19.18783164 16.73832539 -19.13107397 H 18.40255726 18.55689136 -17.40540080 H 19.50949484 14.24733856 -19.80397889 14 Lattice="25.528502160000002 0.0 0.0 0.0 25.528502160000002 0.0 0.0 0.0 25.528502160000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-247.37275062 molecule_idx=926 crystal_idx=803 pbc="F F F" H 11.34366891 11.82906505 -16.16849320 S 12.42858156 13.38013092 -14.69808272 H 12.11653086 11.00932501 -14.76382662 C 12.23633146 11.78190349 -15.53514522 H 13.01398490 11.81950293 -10.72995550 N 12.91068581 13.89167697 -12.15592915 H 12.92810604 14.83688751 -12.53701245 C 12.67547873 12.82589570 -13.00588769 N 13.21659904 12.65116602 -10.17348280 H 13.12359606 11.57426124 -16.14374353 H 13.41348935 12.61267338 -9.18115885 C 13.20686755 13.87822666 -10.75523455 O 12.63748572 11.64158034 -12.64820778 O 13.43272579 14.95183657 -10.18797163 22 Lattice="32.029353719999996 0.0 0.0 0.0 32.029353719999996 0.0 0.0 0.0 32.029353719999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-217.56496756 molecule_idx=927 crystal_idx=804 pbc="F F F" S 13.56310754 13.69693561 -19.40164799 H 13.81102136 12.56716464 -18.69721139 H 13.92214519 15.34251323 -16.96071157 H 14.90646623 15.62909687 -19.27652844 C 14.96102412 14.67481703 -18.73140317 C 14.90582538 14.92383446 -17.22257366 H 14.99296420 13.96243079 -16.68905786 H 15.02190987 16.55979998 -14.96970971 H 15.91697268 16.83425374 -17.30580131 H 15.90823944 14.19514724 -19.01536452 C 16.01969937 15.87743786 -16.76610177 C 16.00277236 16.14503404 -15.25637030 H 16.11423224 17.82732456 -13.00710600 H 16.10549833 15.18821824 -14.71667055 H 17.00056205 15.46267227 -17.05276279 H 17.02950652 18.06004094 -15.33341371 C 17.11664573 17.09863756 -14.79989765 C 17.06144737 17.34765517 -13.29106821 H 17.11600566 16.39337513 -12.74594343 H 18.10032630 16.67996008 -15.06175917 H 18.21145402 19.45530547 -13.32526356 S 18.45936478 18.32553577 -12.62082379 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=928 crystal_idx=805 pbc="F F F" H 4.37719796 4.80745674 -5.45499879 O 5.19345661 5.27715680 -5.20874068 H 5.42934542 4.91538647 -4.33626054 11 Lattice="19.407139920000002 0.0 0.0 0.0 19.407139920000002 0.0 0.0 0.0 19.407139920000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-91.0441552 molecule_idx=929 crystal_idx=805 pbc="F F F" H 7.29243692 9.43946617 -10.51850641 C 8.32561476 9.48544787 -10.16457089 H 8.43434925 11.64544512 -10.23715076 N 8.91146090 8.29999785 -9.90115430 C 8.96415449 10.72110235 -10.00666962 C 10.18662186 8.33641797 -9.46509419 C 10.28513605 10.73804619 -9.55118988 H 10.64686271 7.36681214 -9.25819407 H 10.81499128 11.68110705 -9.41175068 C 10.91157687 9.51918999 -9.27678972 H 11.94284355 9.48301604 -8.92497819 11 Lattice="18.564071400000003 0.0 0.0 0.0 18.564071400000003 0.0 0.0 0.0 18.564071400000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-178.57405029 molecule_idx=930 crystal_idx=806 pbc="F F F" O 8.24007589 11.40447495 -9.89106733 H 8.46782620 8.83355278 -11.02382653 H 8.42106659 10.36907862 -7.51185626 C 8.80666637 10.37410662 -9.54267071 N 9.09392794 10.04611362 -8.20939275 C 9.28744215 9.20296693 -10.39267536 N 9.44484870 8.66562294 -8.11229867 C 9.75428960 8.16068705 -9.38334962 H 10.10911049 8.44046660 -7.36965561 H 10.11748984 9.47982688 -11.05656336 O 10.32904423 7.09489101 -9.57843188 16 Lattice="21.934599119999998 0.0 0.0 0.0 21.934599119999998 0.0 0.0 0.0 21.934599119999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.44303647 molecule_idx=931 crystal_idx=807 pbc="F F F" O 8.53219293 9.57487911 -10.78091632 H 8.92326476 12.43472165 -10.47932574 C 9.68042672 9.83041441 -11.08355249 H 9.89983338 11.29463051 -12.66453828 N 9.88545820 12.31256091 -10.78766138 C 10.22506731 11.17039231 -11.62123197 O 10.70630553 8.91912677 -10.97151713 C 10.89462156 12.54194804 -9.83836201 O 10.85347053 13.32488752 -8.89313593 C 11.75525818 11.03353670 -11.46022119 C 11.96606577 9.50830049 -11.41414017 N 11.96542810 11.70782201 -10.18496400 H 12.32733779 11.49268103 -12.28135924 H 12.20018610 9.10460851 -12.41038422 H 12.73888016 9.20956163 -10.69590566 H 12.89266540 11.98639077 -9.87924664 18 Lattice="25.48156212 0.0 0.0 0.0 25.48156212 0.0 0.0 0.0 25.48156212" Properties=species:S:1:pos:R:3 dft_energy_ryd=-190.5322247 molecule_idx=932 crystal_idx=808 pbc="F F F" H 11.81293083 15.29152926 -13.57874478 H 12.05836625 11.78555547 -10.14376020 H 12.53618471 11.04609559 -14.85362278 O 12.52245529 12.74903677 -15.20461383 H 12.62433080 9.48512015 -13.92715506 H 12.62113294 15.20318614 -15.19539425 N 12.62380341 10.49681277 -13.97598781 C 12.62852253 13.37294776 -14.11195994 C 12.65752781 14.87953607 -14.14849786 C 12.72643599 12.63504433 -12.83755742 C 12.72410539 11.23785705 -12.86827332 O 12.80090941 14.53806307 -11.38696353 C 12.82044763 13.30221118 -11.52252817 H 12.80787425 10.68051878 -11.93500044 C 12.93811514 12.43535462 -10.26439668 H 13.01099075 13.10346507 -9.40084014 H 13.55223111 15.26294818 -13.63999785 H 13.82775122 11.78883315 -10.29882139 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=933 crystal_idx=809 pbc="F F F" H 4.42878637 4.53738746 -4.69720667 O 4.90463557 5.36659432 -4.88029931 H 5.66657806 5.09601822 -5.42249404 20 Lattice="28.81991448 0.0 0.0 0.0 28.81991448 0.0 0.0 0.0 28.81991448" Properties=species:S:1:pos:R:3 dft_energy_ryd=-445.21153758 molecule_idx=934 crystal_idx=809 pbc="F F F" N 12.42524095 13.36189852 -13.97907098 H 12.29268317 15.89929787 -14.85656191 N 12.69053103 12.11662039 -14.14846259 N 13.32248187 14.09538226 -14.70892570 C 13.32227202 15.55415019 -14.69065478 H 13.27342262 15.69253699 -12.51450725 N 13.76518711 12.03068014 -14.98521401 H 13.73583069 17.20834963 -13.35711245 C 13.83081944 16.11267187 -13.36407769 H 13.95807458 15.87383129 -15.52652495 H 14.19595228 11.16357096 -15.31083744 C 14.20801748 13.27027054 -15.36289528 N 15.18418291 13.73636360 -16.12763124 O 15.22685354 15.72645473 -13.28589898 O 15.17416107 16.82700051 -11.26853961 O 15.73948150 11.53030681 -16.54943283 N 15.86808855 16.17849822 -12.03503801 N 15.98844799 12.75983063 -16.71793866 O 16.92532522 13.18571403 -17.39437022 O 17.02310400 15.82672883 -11.96646340 11 Lattice="18.052758360000002 0.0 0.0 0.0 18.052758360000002 0.0 0.0 0.0 18.052758360000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-100.8448872 molecule_idx=935 crystal_idx=810 pbc="F F F" H 7.59451473 8.58902568 -7.85182152 H 7.57776967 9.09745041 -10.25702809 C 8.69334365 8.61068497 -7.87331604 C 8.67695232 9.09388670 -10.23912675 H 9.06240514 8.96191365 -6.90227552 H 9.04671670 9.79018092 -11.00160266 H 9.07734215 7.58825722 -8.06065958 H 9.04502599 8.07415580 -10.46821404 N 9.10844639 9.55597205 -8.91515097 O 10.57570900 9.49217072 -8.93341778 H 10.81887906 10.42340675 -8.77449183 20 Lattice="30.42545436 0.0 0.0 0.0 30.42545436 0.0 0.0 0.0 30.42545436" Properties=species:S:1:pos:R:3 dft_energy_ryd=-270.67315668 molecule_idx=936 crystal_idx=811 pbc="F F F" H 13.06428928 14.61619693 -12.39448701 H 13.37615622 13.87231559 -13.99016124 N 13.56856313 14.57636919 -13.27312994 N 14.17488840 13.57829902 -15.77257624 N 14.35002525 12.87952554 -16.97208150 C 14.47597214 15.55616118 -13.52228600 N 14.65046542 16.48401284 -12.54940927 C 15.00668308 14.59635654 -15.76942011 C 15.21657517 15.59801050 -14.75439643 C 15.27679735 13.53848632 -17.62404659 H 15.49421770 12.39726345 -19.25793827 C 15.54181483 17.46279566 -12.75839503 H 15.64746901 18.18398190 -11.94333883 O 15.75987975 14.63605872 -16.95099306 N 15.74831302 13.31052509 -18.89024799 C 16.13647911 16.64331818 -14.92697708 C 16.30911146 17.59369061 -13.92330943 H 16.70757759 16.69987465 -15.85312829 H 16.70947655 13.58957838 -19.06673880 H 17.01349127 18.41542544 -14.03518455 33 Lattice="32.11508412 0.0 0.0 0.0 32.11508412 0.0 0.0 0.0 32.11508412" Properties=species:S:1:pos:R:3 dft_energy_ryd=-239.11791339 molecule_idx=937 crystal_idx=812 pbc="F F F" H 12.92388447 14.14277497 -15.55808021 H 13.60874474 14.28920542 -13.91627886 C 13.84747329 14.06662720 -14.96643126 H 14.16824747 14.93476816 -17.44088697 H 14.21311624 13.01353094 -15.02751842 H 14.54610443 19.38541025 -16.61397674 N 14.82809753 15.02303095 -15.46442581 H 14.89615664 17.38398631 -17.91517982 C 15.10705769 14.78557304 -16.88072702 H 15.28774204 19.51874971 -14.99547052 H 15.44272156 13.73787569 -17.06591594 C 15.44770473 19.16458733 -16.02425605 N 15.69084251 17.72786497 -16.01601489 H 15.63109534 15.45201513 -19.41110316 H 15.77368861 15.29860473 -13.62289119 C 15.84172209 17.20937517 -17.37499376 C 16.04215221 14.99634537 -14.64900616 C 16.20795842 15.70586282 -17.44542487 H 16.29927986 19.73906837 -16.46114438 N 16.45962122 15.27639072 -18.83356340 H 16.46279271 13.95977819 -14.59083614 H 16.59532427 17.72423867 -14.13953653 H 16.64632067 17.75774907 -17.92856449 C 16.83443185 17.40019174 -15.16641424 C 17.18557420 15.89869286 -15.17563355 H 17.21708706 15.84122807 -19.22975659 C 17.48084698 15.48712586 -16.62114080 H 17.75550914 17.94456396 -15.48279519 H 17.77287936 14.42577309 -16.67168389 H 18.21336514 15.96876616 -13.38994765 H 18.31085048 16.09470655 -17.01656346 N 18.41022187 15.74010746 -14.36966908 H 18.70464372 14.75868951 -14.38742750 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=938 crystal_idx=812 pbc="F F F" H 4.58456399 4.41064693 -4.66515245 H 5.11684132 5.77240467 -5.14737133 O 5.29859469 4.81694840 -5.18747624 43 Lattice="41.55696468 0.0 0.0 0.0 41.55696468 0.0 0.0 0.0 41.55696468" Properties=species:S:1:pos:R:3 dft_energy_ryd=-496.08062529 molecule_idx=939 crystal_idx=813 pbc="F F F" H 16.91821006 18.24479088 -18.19943122 H 16.92990381 16.63251432 -18.95187231 H 17.03478003 18.54203845 -20.67362954 C 17.52896554 17.54119312 -18.78558689 C 17.91872826 18.18564152 -20.12603587 S 18.32052840 22.30802624 -20.61314612 H 18.36800401 20.16244914 -19.31271954 H 18.43554006 17.44931612 -20.76329637 H 18.55079683 16.83682694 -16.98331440 C 18.79041049 17.19526938 -17.99241504 C 18.86914130 19.35098131 -19.86087439 C 19.04992774 21.14928127 -21.52706409 H 19.10816819 20.56586899 -23.56992501 H 19.18224230 22.32884827 -23.30150488 O 19.31579568 19.86907199 -21.15579022 H 19.37154968 16.41463175 -18.52319609 C 19.54426555 21.35848736 -22.94101960 O 19.62506213 18.35808694 -17.79819093 C 20.09348475 18.88193297 -19.05856461 H 20.53182112 20.92409165 -18.45999017 H 20.62046407 18.08354060 -19.61509696 H 21.07778912 23.24967436 -22.08622311 C 21.08202915 21.28568366 -23.06001711 C 21.08120202 20.01253470 -18.73317564 H 21.34690345 21.24144236 -24.12531719 H 21.44708670 20.35993252 -22.59422854 H 21.66348612 19.67564677 -17.86264870 C 21.80647969 22.50612821 -22.46982424 O 21.94939227 21.60321345 -20.22758467 C 22.05274576 20.30338743 -19.85945269 H 22.47897775 25.05173337 -22.78041257 O 22.56996728 23.10817511 -23.54077203 C 22.76485118 22.14595170 -21.32089106 H 22.77357863 24.08371863 -20.38154634 S 23.07797097 19.17780271 -20.49266004 C 23.23626631 24.31526305 -23.11714601 H 23.46383620 21.36703518 -21.65871360 C 23.50439165 23.37659481 -20.80778814 H 23.73438319 24.70349348 -24.01527657 H 24.20508225 23.09357790 -20.00942163 C 24.23413443 24.03247157 -21.99243878 H 24.72408141 24.96699700 -21.67919411 H 25.01533947 23.35441801 -22.37036807 21 Lattice="29.70627156 0.0 0.0 0.0 29.70627156 0.0 0.0 0.0 29.70627156" Properties=species:S:1:pos:R:3 dft_energy_ryd=-221.36611309 molecule_idx=940 crystal_idx=814 pbc="F F F" H 13.29518696 11.92108723 -14.06481506 H 13.58440969 12.40355276 -11.39210394 H 13.68502407 13.43766897 -16.22775298 C 13.78097591 12.75083864 -13.56110413 C 13.96240811 13.01398928 -12.20599185 N 14.36713016 13.76913785 -14.27268114 H 14.49415937 14.96494015 -18.23697184 C 14.59187357 13.78119125 -15.71016120 C 14.69518457 14.21927607 -12.09693304 C 14.88837831 15.58399997 -17.43712536 N 14.90886926 15.13453820 -16.13989208 H 14.99836599 14.73997276 -11.19495894 C 14.95220163 14.67651845 -13.38718687 H 15.42678998 13.10315856 -15.95947890 C 15.43833766 16.86284281 -17.45730182 C 15.49574023 16.10164395 -15.32117166 H 15.53150142 17.49231017 -18.33642551 C 15.59045904 15.90382413 -13.87206831 C 15.81754614 17.18760870 -16.13332350 O 16.13383680 16.72777032 -13.11077472 H 16.25089365 18.11340232 -15.77104970 28 Lattice="29.33720748 0.0 0.0 0.0 29.33720748 0.0 0.0 0.0 29.33720748" Properties=species:S:1:pos:R:3 dft_energy_ryd=-212.96609416 molecule_idx=941 crystal_idx=815 pbc="F F F" H 12.19848362 12.98960905 -14.17303764 H 13.08488154 11.71696908 -13.31584782 H 13.24553815 13.93829671 -16.44700457 C 13.20911446 12.60707705 -13.95046128 H 13.28639299 15.32068113 -14.39885169 H 13.28712744 11.51071716 -15.82946806 H 13.46457718 13.99076035 -12.28222230 C 13.90537259 12.22422189 -15.26610557 C 14.00267466 13.68086907 -13.19159218 C 14.18502982 13.45151903 -16.14387308 H 14.20378905 17.70610479 -14.42317996 C 14.25903289 14.92212166 -14.05668371 H 14.43326543 16.28831333 -12.39988282 H 14.71092418 13.17066862 -17.06612811 O 14.67484504 15.93712059 -17.32562243 H 14.85710899 11.71734569 -15.03948862 C 15.00288950 16.03190260 -13.30624446 C 15.00905643 14.51548228 -15.38235110 H 14.97566702 13.26926680 -12.87242574 C 15.18966268 17.27788599 -14.18162641 C 15.18540992 15.82409455 -16.21794578 H 15.75655058 18.05295517 -13.64717491 C 15.92034272 16.93673783 -15.50433478 H 15.98224225 15.64780969 -12.97582739 H 15.98272023 17.80444414 -16.17257368 C 16.33727511 13.99095019 -15.05472177 H 16.93814508 16.58709784 -15.26584451 N 17.39714137 13.57423867 -14.79474043 29 Lattice="36.81586188 0.0 0.0 0.0 36.81586188 0.0 0.0 0.0 36.81586188" Properties=species:S:1:pos:R:3 dft_energy_ryd=-331.91063232 molecule_idx=942 crystal_idx=816 pbc="F F F" H 15.96725141 20.18411833 -18.44330900 H 16.63076856 18.08383906 -19.68220332 H 16.65078808 19.55272250 -21.72426566 C 16.89850562 20.14938150 -19.00776628 H 16.94043733 16.54151813 -18.45341864 H 17.15938561 15.10971448 -16.45112030 C 17.33135467 18.91745039 -19.76863792 C 17.59764323 19.26566455 -21.25000040 H 17.73526705 22.08291867 -18.52364745 C 17.75861140 16.72031805 -17.75882953 C 17.81481973 21.13041542 -19.04672757 H 17.97936643 18.36754513 -21.75370940 C 17.87835017 15.90253076 -16.64686466 O 18.22120480 14.32374592 -14.43062741 H 18.23759958 21.31201820 -21.79068347 N 18.64262375 18.46685031 -19.20132382 C 18.70530709 17.74872225 -18.00547716 C 18.64083287 20.41486174 -21.30145318 C 18.94801377 16.08951410 -15.76047273 C 19.02722328 20.75295141 -19.84865165 N 19.08318547 15.21144339 -14.59671914 O 19.62259291 19.52039940 -19.26404471 H 19.54445203 20.10235604 -21.84133385 C 19.77197332 17.92721351 -17.09213384 H 19.85014748 21.47257411 -19.78478324 C 19.88815697 17.10174158 -15.98038536 O 20.05311441 15.39401471 -13.83312958 H 20.50237659 18.71022503 -17.27246793 H 20.70264321 17.22722817 -15.26980982 28 Lattice="32.05777176 0.0 0.0 0.0 32.05777176 0.0 0.0 0.0 32.05777176" Properties=species:S:1:pos:R:3 dft_energy_ryd=-330.64848469 molecule_idx=943 crystal_idx=817 pbc="F F F" H 13.37462230 14.84391381 -15.93862362 H 13.37923605 13.20846934 -17.84142495 H 13.81699221 15.60469609 -18.38353549 H 14.03909832 13.29245533 -15.38398204 C 14.21637738 14.14454878 -16.05583628 C 14.31586542 13.68500896 -17.51599130 C 14.65205282 14.88719089 -18.40832976 H 14.78899372 14.57451252 -19.45379070 H 15.11481008 12.92827236 -17.60484187 N 15.15547207 17.75537141 -14.29553411 O 15.26332263 18.18174371 -12.99638496 H 15.41842597 15.22087146 -14.60057621 C 15.50370799 14.84925869 -15.62750092 N 15.80589248 15.98730452 -16.52412701 C 15.92827813 15.59764252 -17.93828132 H 16.11598930 16.50758141 -18.52217773 H 16.34720611 14.13005191 -15.66658776 C 16.39090874 17.50980014 -14.70272399 N 16.59853627 18.21132747 -12.57113875 C 16.67285224 16.96463827 -16.04675884 H 16.80583569 14.93446138 -18.07487147 C 17.29573743 17.79180580 -13.61816902 N 17.64706330 17.36575992 -16.82326556 O 18.30771167 18.52539262 -16.28589362 N 18.65533893 17.57204066 -13.60134099 H 18.93561152 18.72761010 -17.00332837 H 19.12998500 17.96305032 -12.79051330 H 19.09403697 17.80518044 -14.49443089 14 Lattice="22.99548636 0.0 0.0 0.0 22.99548636 0.0 0.0 0.0 22.99548636" Properties=species:S:1:pos:R:3 dft_energy_ryd=-270.95211298 molecule_idx=944 crystal_idx=818 pbc="F F F" O 9.51617093 8.81260148 -12.26538494 S 9.78532069 10.36925511 -10.06075039 C 10.08182703 9.76908167 -11.75361904 H 10.59300165 12.59915347 -11.92715231 N 11.04479962 10.56769261 -12.33409057 H 11.01782727 12.42441624 -9.58004754 C 11.20800888 11.51622765 -10.16008296 C 11.33623016 11.81967752 -11.66537333 H 11.27702766 10.43145697 -13.31475956 H 12.10851552 11.01202326 -9.78329409 C 12.69397929 12.36920236 -12.07710886 O 12.99990532 13.48433479 -11.34296586 O 13.40172912 11.92147855 -12.96587763 H 13.85474855 13.82249002 -11.68858451 23 Lattice="28.31966172 0.0 0.0 0.0 28.31966172 0.0 0.0 0.0 28.31966172" Properties=species:S:1:pos:R:3 dft_energy_ryd=-341.57651064 molecule_idx=945 crystal_idx=819 pbc="F F F" H 11.19153009 14.39987945 -12.34450128 O 11.91501705 14.21724503 -12.98200607 H 12.20461941 11.49300479 -15.46788201 O 12.47545920 13.64011887 -16.25545743 H 13.12172571 15.70610803 -14.57807943 O 12.91596245 11.86202498 -14.90177097 C 13.01049515 13.86827649 -12.22452275 C 13.10646572 13.15568551 -15.32793777 O 12.97736019 13.82331675 -11.00462069 C 14.13061343 15.37151973 -14.84201346 H 14.35252736 12.41400460 -12.93759333 H 14.29251035 15.54175697 -15.91244007 C 14.22478992 13.50019417 -13.05484500 C 14.24386820 13.84457292 -14.56166987 O 14.93234788 16.52711928 -12.85869964 C 15.11097438 16.16954706 -14.01699131 H 15.08530386 13.97024570 -12.56046998 C 15.56381855 13.29014132 -15.15672292 H 15.63112248 12.20672439 -14.99249197 H 15.61508633 13.49415082 -16.23467800 O 16.27956832 16.43805181 -14.69415790 H 16.42143044 13.77786967 -14.67419212 H 16.84531070 16.93634885 -14.06416319 32 Lattice="45.70017732 0.0 0.0 0.0 45.70017732 0.0 0.0 0.0 45.70017732" Properties=species:S:1:pos:R:3 dft_energy_ryd=-301.90884473 molecule_idx=946 crystal_idx=820 pbc="F F F" H 18.78138727 22.44042516 27.46310204 H 19.75362638 21.58041457 28.67688975 C 19.73485197 22.45782870 28.01227696 H 19.74328018 23.36100031 28.63867613 H 19.99156729 21.11140550 25.59627972 H 20.90697933 23.32079055 26.39918259 C 20.92511284 22.43169527 27.04626761 C 20.92935440 21.17211469 26.17056646 H 20.96384124 20.27548050 26.81284227 O 21.78153468 24.21937067 22.45099525 H 21.86983087 22.47380424 27.61333611 O 21.98393186 22.19543447 24.25082326 C 22.10776865 21.09072088 25.21534758 H 22.12979744 20.14740881 24.65047413 H 22.62075301 24.49069680 19.95640728 C 22.72386740 23.44534255 22.36829511 C 22.96851229 22.24745087 23.32456120 H 23.07144643 21.20096377 25.73584050 H 23.56200653 25.54483339 21.04150947 C 23.58435296 24.60135338 20.47692808 O 23.70833059 23.49680024 21.44161873 H 23.82260335 23.21835885 18.07882849 O 23.91166031 21.47358387 23.24227895 H 24.72835999 25.41667260 18.87957623 C 24.76285836 24.52000766 19.52181775 C 24.76728688 23.26054012 18.64594438 H 24.78555789 22.37131489 19.29286034 H 25.70059869 24.58073266 20.09618374 H 25.94873177 22.33237046 17.05252756 C 25.95759623 23.23481018 17.67997087 H 25.93936095 24.11296934 17.01631611 H 26.91101928 23.25107135 18.22924279 22 Lattice="29.16495288 0.0 0.0 0.0 29.16495288 0.0 0.0 0.0 29.16495288" Properties=species:S:1:pos:R:3 dft_energy_ryd=-423.05822895 molecule_idx=947 crystal_idx=821 pbc="F F F" H 12.17574584 14.27391047 -13.44628603 H 12.68141102 13.59208941 -15.03050387 H 12.90711509 16.26148181 -15.08018491 C 13.00046184 14.19340908 -14.16795162 H 13.32269240 16.60056468 -12.66140459 C 13.58469874 15.56582274 -14.56978709 H 14.00318832 14.62402435 -11.57778750 C 14.12645199 16.09903909 -13.21811506 S 14.19333912 14.99841453 -17.17728344 H 14.29447838 12.67716564 -13.10142355 C 14.31051326 13.68974903 -13.52392222 C 14.59788657 14.80071701 -12.48477353 C 14.80172391 15.14286185 -15.44353838 H 14.93839346 16.82451192 -13.36408350 C 15.33430075 13.85845298 -14.68828029 S 15.43665461 12.24237819 -15.56174684 H 15.58037008 15.91687006 -15.46348065 H 15.65662225 14.82923393 -12.19407278 S 15.89795384 15.02954650 -18.31817448 H 16.34409796 14.05755726 -14.30560748 S 16.41996307 13.03445788 -18.59908194 S 17.10891057 12.40471463 -16.73948336 30 Lattice="33.8219658 0.0 0.0 0.0 33.8219658 0.0 0.0 0.0 33.8219658" Properties=species:S:1:pos:R:3 dft_energy_ryd=-336.34722389 molecule_idx=948 crystal_idx=822 pbc="F F F" H 13.76234875 15.43060123 -19.37462508 H 14.01399196 15.77400837 -21.10196597 C 14.52818862 15.60479743 -20.14645028 H 15.13698463 14.67887999 -20.23015987 N 15.31146509 16.79049517 -19.79064088 H 15.41362276 16.43603948 -17.74054265 H 15.66245165 18.59438426 -15.83442376 H 15.94652215 17.03549439 -20.55395134 C 16.10972623 16.56845983 -18.58605774 H 16.40876087 18.66371952 -18.15265551 O 16.52561225 18.56057922 -15.38548955 O 16.47226108 15.48822318 -13.53351973 H 16.44587226 16.51836190 -15.90196709 H 16.73292297 15.64719661 -18.64391680 H 16.67707903 17.47409524 -13.08252471 H 17.03959836 14.79365258 -13.92403961 C 17.02590336 17.75627691 -18.31369075 C 17.18348591 17.32696567 -15.78456329 C 17.32626566 16.62942703 -13.34682879 O 17.83859925 17.94357850 -19.49219206 C 17.94295870 17.54589082 -17.09873838 H 18.03974958 16.45397476 -12.51882914 C 18.11234377 16.94993747 -14.62254335 H 18.29876703 19.39184643 -16.57415385 H 18.58719338 16.67699859 -17.28976067 H 18.55530763 18.55317607 -19.22664575 H 18.80800262 17.78758003 -14.44723637 O 18.83649062 18.68121760 -16.98210440 O 18.84020816 15.76136274 -15.03692409 H 19.68017125 15.74563451 -14.54571399 35 Lattice="33.62626764 0.0 0.0 0.0 33.62626764 0.0 0.0 0.0 33.62626764" Properties=species:S:1:pos:R:3 dft_energy_ryd=-251.90733747 molecule_idx=949 crystal_idx=823 pbc="F F F" H 14.71257668 18.66840445 -13.11269508 H 14.60969753 17.04290466 -12.35135145 H 14.76360280 15.96581803 -17.02942306 H 14.79630167 17.52385698 -18.98920850 H 14.94186616 18.43579431 -17.46350406 C 15.26865741 17.76147070 -12.85694132 C 15.45290625 17.72521279 -18.12683274 C 15.71417868 16.39703657 -17.37993906 C 15.84122406 17.15629109 -14.09067918 H 15.75975562 15.26076843 -19.21746314 N 15.94102780 17.67672379 -15.25427298 O 16.32970441 15.86095257 -13.92869213 H 16.07272189 18.02173213 -12.15324613 C 16.41486891 15.41917723 -18.34539964 H 16.55646214 14.43923601 -17.86991370 H 16.59609120 19.27159475 -19.14357364 C 16.61057216 16.67915260 -16.13052154 C 16.80229449 15.47746762 -15.19983984 C 16.78888095 18.32586052 -18.61303113 H 16.86049514 17.14285100 -20.44656285 H 17.32350771 13.57269368 -14.47768454 H 17.21359739 19.31802378 -16.71690007 C 17.29543439 14.24133727 -15.33654685 C 17.49163973 17.33389234 -19.56265955 C 17.69295134 18.59614382 -17.39167683 H 17.67818273 13.87612390 -16.28104329 C 17.76085436 16.01123857 -18.81577915 C 17.96576776 17.27580009 -16.63867447 H 18.26476798 15.29828310 -19.48757687 H 18.44160891 17.76644700 -19.91722955 H 18.65743053 19.01552048 -17.72210186 H 18.59846112 17.46490001 -15.75775681 C 18.66342754 16.29028467 -17.59572416 H 18.91512661 15.35654120 -17.07417303 H 19.61249046 16.73959847 -17.93051614 35 Lattice="41.245742160000006 0.0 0.0 0.0 41.245742160000006 0.0 0.0 0.0 41.245742160000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-646.73945234 molecule_idx=950 crystal_idx=824 pbc="F F F" S 14.54943889 21.27349539 -20.93970331 S 14.63285867 20.22060261 -19.15844640 S 14.79416437 19.94732881 -22.51706983 S 16.55801463 20.27230879 -18.40251983 S 16.78961769 19.91677545 -23.06864271 S 17.63691430 18.59322227 -19.06857233 S 17.80506203 18.37592109 -22.07911444 C 18.43568713 19.02209963 -20.57771754 H 19.13859666 21.91442810 -22.28859506 C 19.55330639 19.86317361 -20.56654033 H 19.47623449 20.22050063 -18.58814661 C 19.98866608 21.29803662 -22.57932680 N 19.99014858 20.46581027 -19.43752224 C 20.31463687 20.16949617 -21.81315890 H 20.48044277 22.48509725 -24.31161264 C 20.74226288 21.61113562 -23.71456395 H 21.06677601 21.97807405 -18.51395854 C 21.23508613 21.22213380 -19.29377891 H 21.42645267 21.75293211 -20.23699504 C 21.39539920 19.35867318 -22.18737564 H 21.63296168 18.47602181 -21.59312394 C 21.82595145 20.80574269 -24.08293296 C 22.15049561 19.67827650 -23.31958874 H 22.41295226 21.05300704 -24.96741402 H 22.27133244 19.86094557 -17.96076406 C 22.44201275 20.33932874 -18.93932810 H 22.51038812 19.53493473 -19.68675688 H 23.04594125 23.03080044 -18.08962741 H 22.99353019 19.04811852 -23.60451443 H 23.58893188 21.86200028 -16.86457705 C 23.79321256 22.25332941 -17.87320414 C 23.75969396 21.12759888 -18.91663017 H 23.93996849 21.54695065 -19.92039300 H 24.77917224 22.73806156 -17.85336718 H 24.58182946 20.42177860 -18.72255755 19 Lattice="23.85697104 0.0 0.0 0.0 23.85697104 0.0 0.0 0.0 23.85697104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-257.74314116 molecule_idx=951 crystal_idx=825 pbc="F F F" H 9.38638286 11.48372361 -11.93957777 H 9.60595978 12.84344113 -10.79387258 C 10.10335435 12.22135461 -11.54846516 S 10.54831080 13.38600679 -12.94154160 H 11.14325744 11.45885979 -14.32009873 N 11.19843030 11.48521383 -10.94052956 H 11.20383958 10.04061605 -12.46174136 H 11.54952290 12.81692296 -9.35703880 C 11.73567279 12.20848176 -13.77441817 C 11.92444613 10.67530092 -11.92444740 C 12.11322558 12.20848003 -10.07447688 H 12.29938302 12.81692027 -14.49185429 H 12.64505167 10.04061613 -11.38715455 N 12.65046342 11.48521163 -12.90836535 H 12.70563858 11.45885272 -9.52879993 S 13.30058984 13.38600215 -10.90735400 C 13.74554149 12.22135115 -12.30043222 H 14.24293253 12.84344130 -13.05502502 H 14.46251313 11.48371943 -11.90932278 46 Lattice="42.1767108 0.0 0.0 0.0 42.1767108 0.0 0.0 0.0 42.1767108" Properties=species:S:1:pos:R:3 dft_energy_ryd=-483.11811445 molecule_idx=952 crystal_idx=826 pbc="F F F" H 16.21916355 20.69689489 -19.92037001 H 16.60051263 22.42902904 -19.76182746 C 17.00545165 21.45069430 -20.04928670 H 17.09021846 22.32456520 -22.08826090 H 17.35829527 20.56695312 -22.05891897 C 17.52432138 21.50148848 -21.50337961 H 18.26893791 23.49515560 -17.41057059 H 18.17810238 21.42995024 -18.15607448 C 18.25610552 21.14059977 -19.20842752 H 18.50203897 20.06816342 -19.24012476 N 18.97987836 21.69871555 -21.34971426 C 19.27217055 23.74420372 -17.78096381 H 19.51955267 24.76767969 -17.47010457 S 19.34462256 23.74386198 -19.59863307 O 19.45177532 21.29965781 -23.55769685 C 19.36799105 21.89494146 -19.95781158 C 19.83748718 21.53661187 -22.39826427 H 20.01668148 23.04750507 -17.37337680 C 20.76880011 21.37976686 -19.63002083 H 20.69300826 23.18596730 -24.42914897 O 21.07053587 21.05047901 -18.46832752 C 21.31571818 21.67922366 -22.05743297 N 21.63219288 21.28026799 -20.68510491 H 21.53090173 24.76058735 -24.26069483 S 21.71586684 23.51356783 -22.25309756 H 21.79898873 19.81449231 -23.02705752 H 21.75346768 18.70935920 -20.89750457 C 21.59999174 23.68353044 -24.06069730 C 22.25698618 20.80584614 -22.89416409 H 22.31084810 18.94721294 -19.23247946 H 22.44916818 21.21816386 -23.88891019 C 22.61194443 19.03132666 -20.28393061 H 22.48905069 23.28098069 -24.56451349 C 22.90450575 20.51292605 -20.59905832 H 23.25662043 17.97074147 -22.69726119 C 23.50864188 20.73241518 -22.00711183 H 23.59125474 17.09705114 -20.33830798 H 23.53418377 20.94049092 -19.80624886 C 23.81412852 18.13729156 -20.61575239 H 23.96986951 21.73127038 -22.01637761 C 24.14677465 18.25278880 -22.10954338 C 24.55678956 19.69513351 -22.43523304 H 24.69361537 18.44546134 -20.02286930 H 24.75861395 19.81592740 -23.51150414 H 24.95337901 17.56070971 -22.39392943 H 25.50188278 19.91138565 -21.91094767 13 Lattice="18.977747039999997 0.0 0.0 0.0 18.977747039999997 0.0 0.0 0.0 18.977747039999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-123.75586511 molecule_idx=953 crystal_idx=827 pbc="F F F" O 7.79870206 11.38371632 -8.80615250 H 8.04344418 9.03889944 -7.69869765 C 8.57586494 10.47219332 -9.10476701 N 8.64440289 9.24504053 -8.49140619 H 9.13845247 10.72031410 -11.16612671 H 9.25753405 7.36898826 -9.26088273 H 10.08069023 8.54057211 -11.11742389 C 9.63268659 10.48755204 -10.21372216 C 9.68474014 8.34068915 -8.96879677 C 10.29559659 9.09207233 -10.19422086 H 10.33566222 11.30590295 -10.00712228 H 10.44016060 8.15873761 -8.18694679 H 11.38582788 9.15908671 -10.09749930 10 Lattice="18.9723492 0.0 0.0 0.0 18.9723492 0.0 0.0 0.0 18.9723492" Properties=species:S:1:pos:R:3 dft_energy_ryd=-218.85882474 molecule_idx=954 crystal_idx=828 pbc="F F F" H 7.49207834 9.13362855 -11.34703430 H 7.83544451 7.66741210 -10.55496964 N 7.78351205 8.68314863 -10.48270533 C 8.88052230 9.24239775 -9.84718283 S 9.12690866 10.98310487 -9.81879507 N 9.73648080 8.52842549 -9.16519107 C 10.59629100 10.72274435 -8.75117256 N 10.64783414 9.36176137 -8.55430138 O 11.35084730 11.58241848 -8.31305075 H 11.39184032 8.93671782 -8.00735646 29 Lattice="40.7772414 0.0 0.0 0.0 40.7772414 0.0 0.0 0.0 40.7772414" Properties=species:S:1:pos:R:3 dft_energy_ryd=-422.99446274 molecule_idx=955 crystal_idx=829 pbc="F F F" H 16.04668075 20.34661596 -23.36066978 H 16.35687749 19.10795948 -24.63597914 C 16.78532471 19.93066671 -24.05464323 H 17.09115816 20.72436120 -24.75289415 C 18.00527049 19.42829869 -23.33048449 O 17.95340451 18.11922118 -20.33407899 O 18.25672634 20.20253155 -22.20153347 O 18.71899402 18.50461446 -23.68188032 C 18.94764874 18.84276442 -20.28705332 H 19.31208659 21.61557142 -20.25709913 C 19.38652495 19.79086336 -21.40968067 H 19.71841727 18.11505132 -18.51840902 N 19.83383601 18.84071670 -19.22281907 H 19.88812034 22.13001890 -22.44908614 C 20.05612860 21.03439680 -20.84145746 H 20.10352437 19.24437628 -22.04655341 O 20.62477495 21.85686138 -21.87099828 N 21.00723913 19.56833549 -19.10740532 C 21.14117446 20.59208918 -19.88234532 O 21.95952136 22.15342429 -17.27033047 H 22.08815821 22.49251785 -19.67885406 C 22.38391145 21.44049011 -19.81123053 H 22.94977592 21.35765425 -20.74914553 C 22.93682880 21.45491274 -17.49982041 O 23.29153973 21.03735177 -18.76620116 H 23.74171760 19.85279467 -16.34519084 H 23.76817493 21.44993639 -15.53135613 C 23.91717716 20.92998325 -16.48288511 H 24.94822855 21.05456561 -16.83886055 26 Lattice="36.38202372 0.0 0.0 0.0 36.38202372 0.0 0.0 0.0 36.38202372" Properties=species:S:1:pos:R:3 dft_energy_ryd=-404.53103814 molecule_idx=956 crystal_idx=830 pbc="F F F" H 14.18584597 19.18655927 -15.70196595 H 14.61187672 17.50370400 -16.18178020 C 14.99296191 18.44658775 -15.77158091 H 15.43171888 18.26278435 -14.78378851 S 16.23541427 19.16029853 -16.88578029 O 17.32834561 16.88437199 -16.02779176 C 17.45561441 17.87067417 -16.74479702 H 17.52096322 14.74548440 -20.37007206 H 17.65396951 15.68545470 -21.89984954 S 17.68618605 17.13793550 -20.02108805 C 18.02916605 15.57513038 -20.87552309 H 18.07753121 21.24016524 -19.86727227 O 18.55963060 19.36876542 -18.25292231 C 18.74059871 18.08034336 -17.59555327 C 18.78893079 16.91641987 -18.63285174 H 19.11160812 15.39931324 -20.87769361 C 19.15664057 21.15436408 -19.68837977 H 19.42968158 21.90458213 -18.93136584 O 19.47348644 15.92013885 -18.45358697 C 19.50907879 19.78248396 -19.17338210 H 19.72143015 21.34812184 -20.60539281 H 19.91408055 18.91232449 -15.99305990 H 19.94756401 17.12414541 -16.10225939 C 19.96262867 18.05610848 -16.67826858 O 20.48097672 19.11725534 -19.49162664 H 20.87813764 18.10055039 -17.27643467 44 Lattice="35.093210039999995 0.0 0.0 0.0 35.093210039999995 0.0 0.0 0.0 35.093210039999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-579.59188487 molecule_idx=957 crystal_idx=831 pbc="F F F" O 14.33994503 19.04297424 -16.20712107 H 14.49362324 18.27966729 -14.18640440 C 15.03213510 18.31097035 -15.13730081 O 15.26118094 15.97203905 -15.01162470 H 15.29761554 15.08356132 -20.59161798 H 15.35881486 18.65356318 -18.91573428 H 15.45155895 20.48017173 -15.04367437 C 15.56694083 19.58155873 -15.65851394 C 15.63231476 17.01012598 -15.56166145 H 15.92521533 13.92599354 -19.37339869 H 16.10219544 14.90014094 -17.16104785 C 16.13186452 14.85857536 -19.91115033 C 16.34502145 15.98040955 -18.94744812 C 16.35167168 15.85963230 -17.60812896 C 16.42415346 18.38775001 -18.85727999 H 16.46696233 20.40955642 -17.37853393 C 16.69590994 19.61145301 -16.65342191 O 16.62821838 17.16394051 -19.60982689 C 16.71280062 16.97754926 -16.65710783 C 16.96994896 18.29429268 -17.43349115 H 17.03619277 14.72260143 -20.52451843 O 17.17682071 19.40188478 -19.49256218 H 17.64780807 14.68077951 -15.19184826 H 17.59173372 15.98569214 -13.98516320 O 17.94010521 19.96763465 -15.98911884 C 18.13264243 15.60641745 -14.85860575 C 18.15391446 16.62587498 -15.98012551 C 18.49175626 19.52321964 -18.83983375 C 18.52383607 18.46785201 -17.72360755 H 18.54006315 20.53330393 -18.40326880 O 18.75538841 17.84021951 -15.40080107 C 18.89218138 18.94894382 -16.30228872 C 19.00000305 16.20332330 -17.14645714 H 19.16966097 15.38792635 -14.57195341 C 19.19621489 17.16747807 -18.06404354 H 19.49258587 20.10702200 -20.72727208 H 19.42298075 15.20318946 -17.23696097 C 19.57352952 19.40596685 -19.88940791 H 19.88909570 19.38591453 -16.16758163 C 19.94053361 16.92504101 -19.31738135 C 20.30411106 18.13714954 -20.11868594 O 20.24718715 15.79213288 -19.71103056 H 20.77383930 17.94196664 -21.08609808 O 20.90283654 19.23765247 -19.35000952 22 Lattice="42.087276 0.0 0.0 0.0 42.087276 0.0 0.0 0.0 42.087276" Properties=species:S:1:pos:R:3 dft_energy_ryd=-408.80139962 molecule_idx=958 crystal_idx=832 pbc="F F F" H 18.08220776 22.54456413 25.16631070 C 18.98476853 21.94380761 25.08361817 S 19.39340124 21.96675089 22.19102731 H 19.39218511 21.50266337 27.21628436 C 19.64598154 21.61390758 23.86921780 C 19.64998636 21.40942680 26.16537122 H 19.68554329 22.14176909 19.30899202 C 20.59427221 21.54691778 19.23761260 C 20.80172161 20.83456518 24.04087883 C 20.84229683 21.07556339 21.73090027 S 21.00544283 21.56424353 16.35107708 S 21.06763010 20.50874237 25.72178612 C 21.22977075 20.99648665 20.34185842 C 21.27097179 21.23794944 18.03195529 C 21.47784151 20.52502705 22.83502299 H 22.38649959 19.93002601 22.76343925 C 22.42343066 20.66405943 15.90762985 C 22.42717930 20.45938773 18.20374878 H 22.68113973 20.57070170 14.85666654 S 22.67941760 20.10634655 19.88196348 C 23.08859900 20.12969338 16.98938974 H 23.99109151 19.52877913 16.90662802 30 Lattice="39.50620884 0.0 0.0 0.0 39.50620884 0.0 0.0 0.0 39.50620884" Properties=species:S:1:pos:R:3 dft_energy_ryd=-540.05627392 molecule_idx=959 crystal_idx=833 pbc="F F F" S 17.90503755 23.02258743 -20.64133030 H 18.23491460 16.73751450 -17.06790012 H 18.45220560 18.13330006 -19.13152195 O 18.64291368 21.23996946 -22.49149069 C 18.79464548 17.67250615 -17.03721912 C 18.80568472 21.63199919 -21.15378850 C 18.90680122 18.44517021 -18.19148976 H 18.92936071 19.59615766 -24.70999187 H 19.27724757 17.44956727 -14.93740691 C 19.29208173 20.02959161 -22.61479950 S 19.31632566 24.58514845 -20.67363874 C 19.38950041 19.27105380 -23.77837536 C 19.38773866 18.07826860 -15.82072484 C 19.55978863 20.70479693 -20.45065989 C 19.63204629 19.64823434 -18.11327144 C 19.86740053 19.64822564 -21.38617050 C 19.93965959 20.70480335 -19.04878479 C 20.11171796 18.07828021 -23.67871235 C 20.10995873 19.27105254 -15.72108889 S 20.18312880 24.58514865 -18.82580762 C 20.20736866 20.02960551 -16.88467914 H 20.22220519 17.44956635 -24.56204132 H 20.57009355 19.59615685 -14.78945451 C 20.59263786 18.44517071 -21.30795892 C 20.69375281 21.63200359 -18.34565607 C 20.70479302 17.67249873 -22.46223896 O 20.85653926 21.23996969 -17.00795561 H 21.04724432 18.13329688 -20.36792396 H 21.26453283 16.73751042 -22.43154485 S 21.59441611 23.02258707 -18.85811547 25 Lattice="37.36871712000001 0.0 0.0 0.0 37.36871712000001 0.0 0.0 0.0 37.36871712000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.58214284 molecule_idx=960 crystal_idx=834 pbc="F F F" H 16.11390300 17.51751337 14.81185169 H 16.14499259 20.79233566 22.14840396 H 16.48314741 15.93027551 15.53138901 H 16.51764341 19.20038660 22.85479434 C 16.89737581 16.75685638 14.93690022 C 16.93149175 20.19300064 22.62840361 H 17.15749880 16.36735441 13.94241305 H 17.19575802 20.67794780 23.57850803 S 17.67495308 17.94685501 17.25462089 S 17.68860462 19.26176068 20.19172734 C 18.15401488 17.33662051 15.58960066 C 18.18444214 20.08798792 21.75614540 H 18.56473093 18.17609017 15.01645257 H 18.60197676 21.07248556 21.51407969 H 18.94256566 16.58669464 15.70423497 H 18.96884595 19.49331367 22.23476026 C 19.14173907 18.45550359 18.01840021 C 19.14686813 19.02543376 19.29045702 C 20.53153076 18.35506086 17.50090792 C 20.54016162 19.34122057 19.69889493 O 20.88682142 17.92105841 16.40143415 O 20.90447247 19.87293073 20.75122530 C 21.46480018 18.88843122 18.57805792 H 22.14376373 18.09604050 18.92953535 H 22.08715433 19.71609832 18.20605801 16 Lattice="25.01824752 0.0 0.0 0.0 25.01824752 0.0 0.0 0.0 25.01824752" Properties=species:S:1:pos:R:3 dft_energy_ryd=-140.72788258 molecule_idx=961 crystal_idx=835 pbc="F F F" H 10.35536182 13.47847689 -12.53445537 H 10.53093271 15.79636953 -12.34246824 H 11.26795913 13.94576878 -11.06635447 C 11.27568089 13.97344203 -12.17200864 O 11.33426483 15.33853408 -12.64610332 H 11.60912130 11.25797325 -12.65191151 H 12.51206129 13.33414742 -13.79964310 C 12.50163506 13.24318848 -12.70122431 H 12.51731805 11.67447290 -11.18853866 C 12.51650064 11.76646559 -12.28662515 H 13.40377762 13.75401164 -12.32710839 O 13.69292667 9.67082672 -12.38965474 C 13.73891659 11.04482052 -12.83685440 H 13.73700795 11.09346734 -13.94156031 H 14.46609679 9.21205521 -12.76210792 H 14.66104363 11.53658449 -12.47398643 15 Lattice="24.144220800000003 0.0 0.0 0.0 24.144220800000003 0.0 0.0 0.0 24.144220800000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-305.77190716 molecule_idx=962 crystal_idx=836 pbc="F F F" O 9.21247581 12.00821103 -14.54059479 C 10.25009304 11.86020037 -13.90909625 O 10.33748779 11.17811506 -12.73444431 H 10.51269954 12.41822178 -10.67337986 C 11.56360361 12.14450413 -10.70011174 C 11.58793256 12.39852340 -14.29631305 H 11.69668079 12.96300847 -15.22028365 S 12.06892957 11.09259719 -12.06893790 H 12.44115471 12.96305315 -8.91748021 C 12.55009027 12.39858379 -9.84151532 C 12.57418761 12.14449488 -13.43775822 H 13.62531713 12.41825824 -13.46461017 O 13.80037414 11.17810718 -11.40351630 C 13.88786050 11.86023023 -10.22878679 O 14.92536839 12.00814671 -9.59742693 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=963 crystal_idx=837 pbc="F F F" H 4.31047022 4.67633498 -4.77247240 O 5.23562152 4.68905947 -5.07491668 H 5.45390826 5.63460556 -5.15261094 27 Lattice="34.83353159999999 0.0 0.0 0.0 34.83353159999999 0.0 0.0 0.0 34.83353159999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-528.03735576 molecule_idx=964 crystal_idx=837 pbc="F F F" H 14.49636833 15.48297309 -17.91080035 H 14.61425911 16.51791772 -19.35677211 O 15.09083496 15.87680367 -15.12402027 C 15.18067832 15.87447122 -18.67203755 H 15.56692846 15.03182572 -19.26264315 N 15.92135658 15.43137479 -15.92532175 O 16.16674755 14.23857828 -16.14097215 C 16.32449882 16.62709264 -18.04510917 O 16.47987707 19.10356679 -20.39738669 O 16.60976246 16.96330200 -20.92546255 C 16.69772693 16.43454637 -16.70758949 N 16.69834131 17.91272770 -20.13819245 C 17.07418562 17.59332170 -18.73291631 H 17.60687263 17.55192155 -13.94016811 H 17.69935642 15.81214524 -14.30383478 C 17.72809740 17.10539750 -16.03618813 C 18.06406568 16.80223646 -14.60012073 C 18.12492695 18.31253099 -18.15257411 C 18.42888286 18.04547836 -16.81214424 C 18.93562844 19.27308199 -18.99116035 O 18.95127980 20.52185269 -18.45068901 H 19.14668127 16.84453375 -14.43230749 O 19.37116067 19.29590591 -15.09140103 O 19.49213065 18.94438225 -20.02457163 H 19.53016242 21.07196809 -19.02342227 N 19.57253537 18.76707274 -16.19262574 O 20.63913196 18.77546892 -16.82204676 16 Lattice="23.36693184 0.0 0.0 0.0 23.36693184 0.0 0.0 0.0 23.36693184" Properties=species:S:1:pos:R:3 dft_energy_ryd=-167.80805387 molecule_idx=965 crystal_idx=838 pbc="F F F" H 9.75980283 9.59802235 -11.72054445 H 10.46278069 11.51994988 -9.92772889 H 10.55465724 8.98758603 -13.19760459 C 10.72673116 9.48312646 -12.23578726 C 11.37246802 10.79927320 -12.49043675 H 11.36010217 8.82928341 -11.61524402 N 11.46940316 11.59946783 -10.10221112 H 11.92402525 10.74711129 -9.76109787 N 11.74025653 11.29815505 -13.65732643 N 11.68244982 11.70547410 -11.48887987 H 11.89459948 14.59058553 -11.01201860 N 12.30111232 12.55560378 -13.42547320 C 12.26083875 12.78907125 -12.12377494 C 12.73580499 14.01370931 -11.42485313 H 13.27150133 14.63886725 -12.14845106 H 13.40275298 13.76400002 -10.58785454 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=966 crystal_idx=838 pbc="F F F" H 4.82996438 4.87059393 -5.76571609 H 4.89678033 4.84112722 -4.22789111 O 5.27325529 5.28827886 -5.00639281 7 Lattice="17.350721640000003 0.0 0.0 0.0 17.350721640000003 0.0 0.0 0.0 17.350721640000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-126.27808387 molecule_idx=967 crystal_idx=839 pbc="F F F" H 7.30713130 8.69804146 -8.26416614 H 8.01965279 7.89402462 -9.70239101 C 8.19774910 8.20298244 -8.66853934 H 8.51400812 7.37853568 -8.02430257 O 9.28100587 10.05170387 -9.62250618 N 9.29057001 9.24615268 -8.68235245 O 10.09919002 9.23786642 -7.74504945 18 Lattice="26.67162708 0.0 0.0 0.0 26.67162708 0.0 0.0 0.0 26.67162708" Properties=species:S:1:pos:R:3 dft_energy_ryd=-335.12111844 molecule_idx=968 crystal_idx=840 pbc="F F F" O 9.45985149 13.95013418 -14.41220938 N 10.28469834 13.09105065 -14.19986904 O 10.38588259 11.94816159 -14.62050043 O 11.32647052 13.54618021 -13.26568426 H 11.82342520 11.67592707 -12.45244406 C 12.30246983 12.51574509 -12.97829662 H 12.73738387 12.14259166 -13.91852822 H 12.88091081 13.70060558 -11.25257328 C 13.35722962 13.16807003 -12.08508603 H 14.00484643 12.37703364 -11.67496319 N 14.02147841 15.49079916 -12.68115599 N 14.19134317 14.12621862 -12.78915437 N 14.94575997 16.02548576 -13.41811106 H 15.08411915 11.92081388 -14.09038190 C 15.23966767 13.90583188 -13.62567050 N 15.76291998 12.65758304 -13.90774405 N 15.72454870 15.07903490 -14.03238458 H 16.49093636 12.70267507 -14.61918525 12 Lattice="23.43175884 0.0 0.0 0.0 23.43175884 0.0 0.0 0.0 23.43175884" Properties=species:S:1:pos:R:3 dft_energy_ryd=-190.87082979 molecule_idx=969 crystal_idx=841 pbc="F F F" H 8.38185656 11.76218182 -12.41849703 H 9.70894107 12.08227015 -13.60201524 C 9.39475058 12.15387040 -12.55235761 H 9.46266508 13.19756098 -12.21889685 O 10.24005826 11.30083297 -11.72534714 C 11.55725274 11.66590158 -11.70636370 O 12.03235443 12.63669076 -12.28089260 S 12.43769170 10.49120217 -10.70370793 H 14.03435172 12.29964614 -10.66083357 C 14.09580359 11.21991118 -10.83479460 H 14.69990664 10.74266053 -10.05360648 H 14.53289857 11.02580234 -11.82121819 21 Lattice="29.29656492 0.0 0.0 0.0 29.29656492 0.0 0.0 0.0 29.29656492" Properties=species:S:1:pos:R:3 dft_energy_ryd=-259.06433751 molecule_idx=970 crystal_idx=842 pbc="F F F" O 12.51785071 15.55946907 -14.68068237 H 12.96709819 13.17616922 -14.13918049 H 13.23456355 11.15571263 -12.76109779 H 13.36533690 18.28159914 -14.30890935 S 13.70181951 15.98839187 -13.93597711 O 13.67167070 16.01505716 -12.48373606 C 13.95660738 12.83793576 -13.82501581 H 14.07836948 14.28768786 -16.12299820 C 14.09942628 11.74177224 -13.07035208 C 14.18291430 17.59552026 -14.56232182 H 14.29842758 17.51875117 -15.64999150 C 15.06032534 14.32668677 -15.63899222 C 15.11207602 13.62427127 -14.30921093 H 15.11801957 17.89320876 -14.07777221 N 15.10229703 15.13149349 -14.39052488 H 15.08263558 11.39753526 -12.74155128 H 16.09045034 13.26704534 -13.97254494 H 16.21669330 15.34544535 -17.15929533 C 16.25850039 14.42921229 -16.55135626 H 16.28322472 13.56997180 -17.23706412 H 17.18885926 14.44422943 -15.96859131 44 Lattice="41.17424724 0.0 0.0 0.0 41.17424724 0.0 0.0 0.0 41.17424724" Properties=species:S:1:pos:R:3 dft_energy_ryd=-296.53879984 molecule_idx=971 crystal_idx=843 pbc="F F F" H 17.46006686 21.22583226 -23.21031599 H 18.03820986 22.58376297 -25.36293355 H 18.28860021 22.56724806 -22.35910181 O 18.32163482 19.57052496 -21.48203843 C 18.42638832 21.57609147 -22.82233027 H 18.58785883 20.14263658 -25.19630559 C 18.91496950 20.61459657 -21.75733115 H 18.94076590 23.78575062 -24.40049536 O 19.04429183 21.37827733 -18.66363571 C 19.01970242 22.82270724 -24.92733948 C 19.46980967 21.71067632 -23.97003923 H 19.50041724 19.89911177 -16.66064284 C 19.55950738 20.38346717 -24.74219331 H 19.74130616 22.93658169 -25.75048532 H 19.76193486 18.51476119 -17.75987736 C 19.82197659 20.42382118 -18.71273522 H 19.83878295 19.54446209 -24.08951324 C 20.09329752 19.53748533 -17.51177760 H 20.11227977 22.02334640 -20.72866481 C 20.25505361 21.00393438 -21.12827828 H 20.30643918 20.46444546 -25.54571099 H 20.32550600 19.04387556 -20.23330812 C 20.62610613 20.07430032 -19.96967324 H 20.77026073 23.08554306 -22.92100647 C 20.84027269 22.07455111 -23.35786581 H 21.25901280 18.68391256 -15.15967394 C 21.29956783 21.09644385 -22.26781985 H 21.47309793 20.09597526 -22.69656140 H 21.53872184 17.43937429 -16.40813435 H 21.53707979 21.12106498 -15.70904031 H 21.59052653 22.12370691 -24.16355404 C 21.60582205 19.49074975 -17.15682391 C 21.83804688 18.44029907 -16.06249972 H 21.86411801 21.66624608 -17.36660595 H 22.12684667 18.07320153 -18.70635268 C 22.06291599 20.86585299 -16.64009129 C 22.13131539 20.03608021 -19.61061210 H 22.25747709 21.43250620 -21.84755993 C 22.39904197 19.10464480 -18.42226225 H 22.48601829 21.05548676 -19.38599109 H 22.69879852 19.68825489 -20.48471135 H 22.90298710 18.40616495 -15.78668999 H 23.14301379 20.84645829 -16.43141431 H 23.47488399 19.10051706 -18.18473409 20 Lattice="28.553144760000002 0.0 0.0 0.0 28.553144760000002 0.0 0.0 0.0 28.553144760000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-270.60772213 molecule_idx=972 crystal_idx=844 pbc="F F F" H 12.75404540 10.63966584 -15.51216537 H 12.37039296 12.41256080 -15.47402296 H 12.88579016 16.93544196 -14.81636161 O 13.50005237 14.52348168 -15.53812995 C 13.16282487 11.65508165 -15.49886476 H 13.98247896 18.37173987 -14.82972485 H 13.73077910 11.84152621 -16.42272106 C 13.92540068 17.28127038 -14.90282462 C 14.17789436 14.32007533 -14.53200702 C 14.07219470 11.76742595 -14.30669082 O 14.45385962 10.81281510 -13.63428408 N 14.51350203 13.07502781 -13.93485050 H 14.27160963 16.93288681 -15.88523437 C 14.77499941 16.70097700 -13.80635124 N 14.81913817 15.27674926 -13.70125263 O 15.41910617 17.36588990 -12.99895116 C 15.34076335 13.29305063 -12.81307179 C 15.52790617 14.61898261 -12.67380855 H 15.69634699 12.44950602 -12.23558027 H 16.09136089 15.19629118 -11.95354843 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=973 crystal_idx=845 pbc="F F F" H 4.29846900 5.14698481 -5.34384432 O 5.25551673 5.23706217 -5.19059579 H 5.44601426 4.61595303 -4.46555990 17 Lattice="27.87894396 0.0 0.0 0.0 27.87894396 0.0 0.0 0.0 27.87894396" Properties=species:S:1:pos:R:3 dft_energy_ryd=-311.77313365 molecule_idx=974 crystal_idx=845 pbc="F F F" N 10.77189038 15.42892077 -13.74530697 N 11.26600779 15.56276936 -14.94706642 H 11.49204457 14.53083983 -12.00476903 N 11.69128796 14.74053329 -12.97939681 C 12.50581572 14.96682019 -14.97687145 C 12.79386471 14.43212233 -13.71312366 O 13.44227559 15.19014025 -17.21776216 C 13.47058006 14.82162785 -16.04571639 N 13.90745448 13.76284548 -13.29663452 N 14.62160010 14.10601533 -15.54469100 C 14.79934161 13.62909922 -14.26235398 H 15.32324824 11.60514797 -12.14239066 H 15.34848402 13.95800752 -16.24650949 H 15.94443321 13.20890527 -11.62804153 C 16.14130601 12.32659367 -12.24691463 S 16.33339629 12.81601732 -13.98262555 H 17.09722081 11.86384591 -11.97007732 15 Lattice="21.17191608 0.0 0.0 0.0 21.17191608 0.0 0.0 0.0 21.17191608" Properties=species:S:1:pos:R:3 dft_energy_ryd=-314.99017578 molecule_idx=975 crystal_idx=846 pbc="F F F" O 8.65183539 9.68426481 -11.91449884 H 9.01527083 11.83658474 -12.44571782 H 9.42507645 12.67605188 -9.55714533 O 9.20354995 11.74574692 -9.77242294 C 9.61879744 9.92339796 -11.19506199 O 9.83161879 12.18068787 -12.01955903 C 10.03380732 11.38449730 -10.88930384 H 10.09110420 7.96632404 -10.72909964 N 10.38469744 8.93634592 -10.60471320 C 11.49280419 11.56887951 -10.41636979 C 11.61830190 9.10412230 -9.95724908 O 12.04045246 12.66408202 -10.36581071 N 12.10248777 10.41473665 -9.92703537 O 12.23873371 8.15917602 -9.48146053 H 13.02059066 10.52423061 -9.49368054 16 Lattice="23.64428556 0.0 0.0 0.0 23.64428556 0.0 0.0 0.0 23.64428556" Properties=species:S:1:pos:R:3 dft_energy_ryd=-221.77826737 molecule_idx=976 crystal_idx=847 pbc="F F F" H 8.69461365 13.49009672 -12.90663558 H 9.06303166 12.90321894 -11.29899454 N 9.37911451 13.20384548 -12.21404363 C 10.69631251 13.15089816 -12.57524851 O 11.10161394 13.46896664 -13.70559569 H 11.30159427 12.64729612 -10.46262612 C 11.63954609 12.67191942 -11.50265063 H 12.52625400 11.28074600 -12.97741384 C 12.60338323 11.59319896 -11.93085185 O 13.05141366 10.78538379 -9.69658097 C 12.98219139 10.54945030 -10.90714976 H 13.20579798 9.13702789 -12.43696940 N 13.06788927 12.97448105 -11.67725960 N 13.19231656 9.29919691 -11.43635149 H 13.15169556 13.42639470 -12.60201622 H 13.48148100 8.55612820 -10.80786146 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=977 crystal_idx=847 pbc="F F F" H 4.59840505 4.32165878 -5.10273195 O 4.89546867 5.12319613 -4.63708137 H 5.50612628 5.55514510 -5.26018669 17 Lattice="24.94611756 0.0 0.0 0.0 24.94611756 0.0 0.0 0.0 24.94611756" Properties=species:S:1:pos:R:3 dft_energy_ryd=-253.23466555 molecule_idx=978 crystal_idx=848 pbc="F F F" H 10.23579527 10.94832927 -11.96141390 H 10.55755647 11.90023385 -9.87742435 O 11.12563004 11.12773451 -10.05242403 C 11.22424439 10.96648508 -11.47137092 O 11.14318405 11.47835768 -14.28830869 H 11.66968095 9.97155939 -11.63458070 C 12.08774441 12.00219406 -12.15349968 C 12.04403535 12.03211196 -13.64800022 H 13.00281183 12.90235188 -15.44141991 C 12.80495371 12.92686599 -11.47098449 H 12.77953854 12.94872293 -10.37987516 C 13.13269382 12.79265020 -14.36083929 C 13.56534463 14.00493825 -12.13719347 C 13.91374914 13.80520236 -13.58943704 O 13.89137231 15.04199714 -11.54893909 H 14.36275636 14.66457203 -14.09642265 O 14.48266502 12.50944964 -13.91162266 9 Lattice="18.23374476 0.0 0.0 0.0 18.23374476 0.0 0.0 0.0 18.23374476" Properties=species:S:1:pos:R:3 dft_energy_ryd=-231.08182094 molecule_idx=979 crystal_idx=849 pbc="F F F" O 6.98615825 9.11371454 -7.56448950 S 7.67235121 9.11371273 -10.21184481 C 7.87361845 9.11371402 -8.40909120 N 9.22401214 9.11371461 -8.15382064 C 9.46503987 9.11371406 -10.49603826 H 9.61238314 9.11371478 -7.21529130 O 10.04286862 9.11371463 -11.57647628 N 10.06957582 9.11371464 -9.26184350 H 11.07742129 9.11371478 -9.13453331 22 Lattice="28.0957572 0.0 0.0 0.0 28.0957572 0.0 0.0 0.0 28.0957572" Properties=species:S:1:pos:R:3 dft_energy_ryd=-289.56031736 molecule_idx=980 crystal_idx=850 pbc="F F F" H 11.22589710 16.29194588 -14.72715335 O 11.25843368 14.16706238 -14.43162364 C 11.87392643 15.41305999 -14.81104600 H 11.91731717 15.07257469 -12.59999402 C 12.30326821 14.72166408 -13.56402871 H 12.74065971 16.25740006 -16.66427368 C 12.80128623 15.39123163 -15.99687665 O 12.99665782 14.12599712 -16.65743379 H 13.49491737 13.85810296 -11.33682768 C 13.61501196 14.03332609 -13.51624642 C 14.00338988 13.44304090 -12.21427950 O 14.18654899 11.99078761 -12.13008756 C 14.10254512 14.67875337 -15.86826516 C 14.45645613 14.01465813 -14.59210065 H 14.94846558 15.00181876 -16.48550564 C 15.35343617 12.83210662 -12.05027940 H 15.83181821 12.87140221 -11.06560035 C 15.80892469 13.41336537 -14.51583591 O 15.92439551 11.96296168 -14.33801421 C 16.28408970 12.81830445 -13.23501555 H 16.54445279 13.81585188 -15.22134364 H 17.35458439 12.85106684 -13.00465117 13 Lattice="22.7479266 0.0 0.0 0.0 22.7479266 0.0 0.0 0.0 22.7479266" Properties=species:S:1:pos:R:3 dft_energy_ryd=-234.92124483 molecule_idx=981 crystal_idx=851 pbc="F F F" O 10.03456085 10.61183860 -10.01774821 H 10.18943034 12.35401709 -13.16236010 H 10.53547704 11.71458710 -8.01024235 C 10.87785196 11.51650941 -13.17276722 C 10.94108095 11.40364070 -9.84020263 N 11.02274507 10.61637810 -14.13675764 O 11.20461768 12.03397426 -8.65386917 N 11.74822611 11.23309088 -12.17278869 H 11.88690515 12.95856563 -10.99177732 C 11.95386464 11.86692578 -10.88831012 N 12.00294482 9.76263255 -13.69692544 N 12.44435594 10.11419305 -12.52278117 H 12.96718702 11.62289447 -10.54271743 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=982 crystal_idx=851 pbc="F F F" H 4.49465276 4.38847545 -4.94860879 O 4.97598857 5.11697958 -5.37888422 H 5.52935867 5.49454498 -4.67250700 14 Lattice="26.203973039999997 0.0 0.0 0.0 26.203973039999997 0.0 0.0 0.0 26.203973039999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-215.92954618 molecule_idx=983 crystal_idx=852 pbc="F F F" H 10.57807626 14.66647810 -12.23545952 H 10.63367456 14.75415096 -14.00939574 C 11.20424038 14.95610166 -13.09159636 H 11.41306773 16.03138046 -13.03260451 H 11.93882089 11.98946613 -13.17469954 C 12.48661022 14.18538336 -13.08847682 C 12.68427268 12.77489090 -13.13040725 N 13.65084008 14.82872667 -13.03658628 C 14.04599024 12.62331439 -13.09643925 O 14.19390108 10.28732764 -13.17982238 O 14.64760464 13.84842168 -13.04029248 H 14.84471361 9.55303351 -13.16922409 C 14.93465820 11.44520859 -13.09677884 O 16.15568836 11.46827477 -13.03037577 28 Lattice="36.40012236 0.0 0.0 0.0 36.40012236 0.0 0.0 0.0 36.40012236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-297.00673668 molecule_idx=984 crystal_idx=853 pbc="F F F" O 14.77854591 19.04442283 -17.97512089 H 15.01321878 17.03594778 -17.70513735 H 15.22103080 19.85978776 -17.67450969 H 15.50157123 18.01877134 -16.29484903 C 15.53490514 17.94605469 -17.39508364 H 16.05908987 14.56507258 -20.53969418 O 16.52580519 16.05707470 -19.25050163 C 16.97126878 17.91222654 -17.85835616 C 16.93841812 15.17470775 -20.30519923 H 17.24562005 15.74918506 -21.19386232 O 17.35133416 19.78720089 -16.49516462 C 17.44710691 16.98179515 -18.80846232 H 17.66502593 21.26799840 -15.14563382 H 17.77013307 14.52576801 -19.98436024 C 17.88466194 18.86823366 -17.38691089 C 18.26750670 20.68667926 -15.85185857 C 18.77042951 17.00714244 -19.26543431 H 18.74445026 21.36436325 -16.57956431 H 19.04514642 20.12510283 -15.30945314 H 19.14206446 16.30064377 -20.00286346 C 19.22347317 18.91730794 -17.81102380 C 19.64675777 17.97738650 -18.76022744 H 19.90394124 19.67463373 -17.43536516 O 20.92855582 17.93729300 -19.27195288 H 21.39926064 19.97986395 -19.15608341 C 21.81621425 18.99670372 -18.88035853 H 22.01177075 18.97462277 -17.79532758 H 22.75056360 18.82188009 -19.42551182 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=985 crystal_idx=854 pbc="F F F" H 4.22627385 5.13456823 -4.87663703 O 5.00827271 4.69912715 -5.25927034 H 5.76545344 5.16630463 -4.86409263 40 Lattice="40.85667432 0.0 0.0 0.0 40.85667432 0.0 0.0 0.0 40.85667432" Properties=species:S:1:pos:R:3 dft_energy_ryd=-432.91956917 molecule_idx=986 crystal_idx=854 pbc="F F F" H 15.76362036 20.87110979 -21.88618678 H 15.79147648 19.05425000 -19.86434742 H 16.88640078 21.76066861 -20.80124257 H 16.88776669 20.26828704 -19.12219725 C 16.82526232 20.98067384 -21.58394507 C 16.84510991 19.39363177 -19.79844620 H 17.12482704 22.19214421 -23.34960476 H 17.17394239 17.78157787 -18.39740753 O 17.34633938 19.74224066 -21.09226619 C 17.65658860 21.40392507 -22.78074618 C 17.70582781 18.27980482 -19.23255605 H 17.80174529 20.53300280 -23.44651676 H 17.89228246 17.52856969 -20.02331939 O 18.91797298 21.88901324 -22.30724944 O 18.94266404 18.84248956 -18.78035072 H 19.80861454 17.21205403 -17.78114898 H 19.83300598 22.50289990 -24.09612689 H 19.99341150 20.75786749 -23.69208445 C 19.96994771 21.77913167 -23.26710379 C 19.98288235 17.87275969 -18.65380697 H 20.02873936 17.24209718 -19.56142055 H 21.22978961 19.35021677 -17.67500993 H 21.20823555 22.99324385 -21.97682135 C 21.28491027 22.06593228 -22.57050883 C 21.30280154 18.59411472 -18.47573009 O 21.56664835 20.95440739 -21.70609895 O 21.60440981 19.24199544 -19.72576253 H 22.09079775 17.86544506 -18.21394578 H 22.08683819 22.18818627 -23.32120889 C 22.57816606 21.12040354 -20.78599459 C 22.60025654 20.18557059 -19.71573746 H 23.53742963 22.85545044 -21.63496580 C 23.54915995 22.12137371 -20.83098718 C 23.58988300 20.26746503 -18.73391988 H 23.62820054 19.55546730 -17.91244287 C 24.54481514 22.20429145 -19.84139577 C 24.56119455 21.27738713 -18.80144095 H 25.29760349 22.99286905 -19.88766096 O 25.51229843 21.29509831 -17.78793910 H 26.11149106 22.04624023 -17.94771303 22 Lattice="34.62957792 0.0 0.0 0.0 34.62957792 0.0 0.0 0.0 34.62957792" Properties=species:S:1:pos:R:3 dft_energy_ryd=-377.27870763 molecule_idx=987 crystal_idx=855 pbc="F F F" H 16.24894642 19.18742772 -15.89592121 O 16.29339130 12.37105763 -14.68019686 N 16.25524928 14.53949112 -15.18386323 H 16.34084497 21.57401050 -16.63207904 N 16.53650310 16.74590989 -16.13611039 N 16.67457403 13.28964821 -15.40783287 C 16.73022515 19.46880562 -16.83004439 C 16.78900818 20.79767534 -17.25094016 C 16.76261031 15.41187518 -16.08597519 N 17.26807712 17.12059626 -17.21161107 C 17.31534753 18.48335716 -17.63652213 C 17.41920941 21.13567371 -18.45422863 H 17.46112173 22.17729337 -18.77171911 N 17.56990269 12.83949872 -16.43940681 C 17.62569596 15.08085905 -17.14777270 C 17.94703252 18.79981849 -18.84781890 N 17.94888187 16.16807545 -17.86478751 C 17.99400893 20.13481251 -19.24808373 N 18.03475283 13.76262166 -17.31017457 H 18.38767708 18.01109429 -19.45360271 H 18.48060737 20.39057136 -20.18850392 O 18.80910603 13.40260066 -18.21557864 21 Lattice="34.507438560000004 0.0 0.0 0.0 34.507438560000004 0.0 0.0 0.0 34.507438560000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-275.270841 molecule_idx=988 crystal_idx=856 pbc="F F F" H 15.14508910 14.43417419 -18.77456549 H 15.20587962 15.47995793 -21.05316508 C 15.65866460 15.37824024 -18.95245990 C 15.69916407 15.97215439 -20.21554467 C 16.30751786 16.05246088 -17.90735979 H 16.36757374 17.62059081 -21.44571360 C 16.36407904 17.19746553 -20.44164519 N 16.44691199 15.73971001 -16.55666480 C 16.95741333 17.27672952 -18.16243230 C 17.01616413 17.88306549 -19.40978077 H 17.05785162 16.12677952 -14.03392621 C 17.14887738 16.73486602 -16.05735998 C 17.51522071 16.88469362 -14.67052735 H 17.53301072 18.82729563 -19.57198010 O 17.49749100 17.72691614 -16.97480828 C 18.26406224 17.85002254 -14.09581238 H 18.33477704 17.87624377 -13.00754840 O 18.73679709 20.16793619 -14.45060851 C 18.94086204 18.99845565 -14.75749762 O 19.86475200 18.61898161 -15.69308424 H 20.23465891 19.45007845 -16.06433360 18 Lattice="34.23675276 0.0 0.0 0.0 34.23675276 0.0 0.0 0.0 34.23675276" Properties=species:S:1:pos:R:3 dft_energy_ryd=-396.88368812 molecule_idx=989 crystal_idx=857 pbc="F F F" H 11.98702019 16.38858414 -17.26829715 H 12.56398964 16.88482412 -15.64299971 H 12.74448269 17.99218852 -17.01826646 C 12.76696002 16.93243503 -16.72340278 C 14.10249891 16.32934239 -17.04000079 N 14.27411101 15.45618329 -17.97595465 S 15.49442511 16.83555900 -16.04205662 S 15.85162298 14.88353808 -18.16486445 C 16.65575286 16.06311427 -17.11617025 C 17.97989730 16.36443775 -17.16888013 S 18.77125249 17.57812350 -16.16864724 S 19.13115435 15.64320029 -18.30527417 C 20.16233169 17.71931822 -17.28111872 N 20.30961577 16.85147262 -18.22700370 H 20.63896399 19.80967710 -17.09706700 C 21.13851941 18.83193939 -17.03630892 H 21.57912765 18.74477754 -16.03109190 H 21.93889837 18.78190915 -17.78321963 15 Lattice="25.36016364 0.0 0.0 0.0 25.36016364 0.0 0.0 0.0 25.36016364" Properties=species:S:1:pos:R:3 dft_energy_ryd=-173.35209357 molecule_idx=990 crystal_idx=858 pbc="F F F" H 9.87360094 13.40081876 -11.10896778 C 10.84910315 12.95402065 -11.31869384 H 11.09869675 13.96677588 -13.21853488 N 11.31924060 12.10093816 -10.38105589 C 11.52463996 13.27490437 -12.49362811 C 12.52019390 11.54230788 -10.62283370 C 12.77715135 12.68095200 -12.73759343 H 12.89187846 10.85466223 -9.85851755 N 13.09274225 13.70181065 -14.88813877 C 13.27914405 11.79659522 -11.76875774 C 13.55200946 12.94081114 -13.95002128 O 13.89679102 13.87002195 -15.99936213 H 14.24602856 11.30982928 -11.90840739 H 14.54112933 12.45624221 -14.03933976 H 14.72224543 13.33390481 -15.89074292 38 Lattice="38.07334692 0.0 0.0 0.0 38.07334692 0.0 0.0 0.0 38.07334692" Properties=species:S:1:pos:R:3 dft_energy_ryd=-356.59615585 molecule_idx=991 crystal_idx=859 pbc="F F F" H 16.22339300 20.23457719 -19.15498662 H 17.11887327 18.08642353 -20.05859187 H 17.13153585 18.57768429 -17.55327065 C 17.30855257 20.05599397 -19.12409220 H 17.38262404 19.44050386 -21.18417429 H 17.40091232 20.22657569 -16.94901557 C 17.67979492 19.02293610 -20.20708317 C 17.69012644 19.51105885 -17.73433414 H 17.77154976 21.76281592 -20.39409039 H 17.79317544 22.12814092 -18.65281602 C 18.06212685 21.37056185 -19.40582019 H 18.16919545 17.28593310 -16.27978960 H 18.28166416 18.43328247 -22.61674174 N 18.90999375 17.73467050 -15.75258838 N 19.06656057 17.81384607 -22.45116447 H 19.19551447 17.77181023 -13.79644469 N 19.26851998 17.08023874 -14.55200751 H 19.07332460 17.26040841 -18.57496950 C 19.20287696 18.73710383 -20.16754099 C 19.21750886 19.25765467 -17.67381697 N 19.39578884 16.96135792 -23.52902977 H 19.40563613 16.00188294 -23.16134609 C 19.57946020 21.10695058 -19.36082179 H 19.71536492 20.43969590 -21.43635039 C 19.58915420 18.21585690 -18.76261766 C 19.66161053 17.71114554 -21.21721250 C 19.67213258 18.74011919 -16.29681602 H 19.69702682 21.31989458 -17.19516581 C 19.96402858 20.06649532 -20.42990142 C 19.95994406 20.58085292 -17.96731112 H 20.12560546 22.04171604 -19.55757531 H 20.27208462 16.86626125 -14.61339074 H 20.37179679 17.15330252 -23.78479892 O 20.55071540 16.87017906 -21.00460804 O 20.66651041 19.17815428 -15.69587933 H 20.66783392 18.00898606 -18.74314072 H 21.04717926 19.86959840 -20.39875569 H 21.04204833 20.40707445 -17.89368398 33 Lattice="37.9259118 0.0 0.0 0.0 37.9259118 0.0 0.0 0.0 37.9259118" Properties=species:S:1:pos:R:3 dft_energy_ryd=-390.61017856 molecule_idx=992 crystal_idx=860 pbc="F F F" H 14.69342956 19.05193522 -19.84143267 H 15.02836211 17.48056878 -17.81165605 H 15.30442992 19.22019317 -17.42957715 C 15.65350631 18.35904087 -18.01819262 C 15.67065601 18.68494470 -19.49844358 H 15.94202517 17.78324657 -20.07833108 O 16.61111516 19.74679205 -19.76725412 O 16.99176993 17.98757015 -17.59124996 H 17.30936329 22.02734089 -19.06505293 O 17.50791446 20.16671239 -17.06521482 H 17.86447651 18.15355906 -21.14875266 H 17.91764662 22.12383954 -16.66176734 C 17.94742626 19.01309290 -17.83910356 C 17.96141433 19.41287288 -19.35806374 C 18.34066909 21.32704499 -17.28907980 C 18.31706412 21.70919730 -18.75680001 C 18.51143378 18.36291005 -20.29536874 O 18.74714508 20.58263328 -19.56797116 H 19.04486501 22.50260406 -18.97179886 H 19.21040525 18.61151208 -16.14837344 C 19.24961871 18.55296234 -17.23821824 H 19.37574936 21.11384703 -16.96615977 C 19.72833454 17.80046570 -20.25740150 H 20.02729165 17.16291586 -21.09026214 C 20.41357777 18.18455127 -17.80165551 C 20.73184104 17.95017043 -19.20590806 H 21.25690918 17.99592369 -17.13275263 N 22.01992973 17.76452617 -19.41095102 O 22.31858366 17.53139676 -20.74889096 C 23.74895478 17.36961878 -20.87989085 H 23.91634427 17.14902456 -21.94052369 H 24.10094225 16.53899538 -20.25171956 H 24.25996567 18.30115184 -20.59534244 33 Lattice="37.9259118 0.0 0.0 0.0 37.9259118 0.0 0.0 0.0 37.9259118" Properties=species:S:1:pos:R:3 dft_energy_ryd=-390.61017856 molecule_idx=993 crystal_idx=860 pbc="F F F" H 14.69342956 18.87068058 -19.84143267 H 15.02836211 20.44204702 -17.81165605 H 15.30442992 18.70242263 -17.42957715 C 15.65350631 19.56357493 -18.01819262 C 15.67065601 19.23767110 -19.49844358 H 15.94202517 20.13936923 -20.07833108 O 16.61111516 18.17582375 -19.76725412 O 16.99176993 19.93504565 -17.59124996 H 17.30936329 15.89527491 -19.06505293 O 17.50791446 17.75590341 -17.06521482 H 17.86447651 19.76905674 -21.14875266 H 17.91764662 15.79877626 -16.66176734 C 17.94742626 18.90952290 -17.83910356 C 17.96141433 18.50974292 -19.35806374 C 18.34066909 16.59557081 -17.28907980 C 18.31706412 16.21341850 -18.75680001 C 18.51143378 19.55970575 -20.29536874 O 18.74714508 17.33998252 -19.56797116 H 19.04486501 15.42001174 -18.97179886 H 19.21040525 19.31110372 -16.14837344 C 19.24961871 19.36965346 -17.23821824 H 19.37574936 16.80876877 -16.96615977 C 19.72833454 20.12215010 -20.25740150 H 20.02729165 20.75969994 -21.09026214 C 20.41357777 19.73806453 -17.80165551 C 20.73184104 19.97244537 -19.20590806 H 21.25690918 19.92669211 -17.13275263 N 22.01992973 20.15808963 -19.41095102 O 22.31858366 20.39121904 -20.74889096 C 23.74895478 20.55299702 -20.87989085 H 23.91634427 20.77359124 -21.94052369 H 24.10094225 21.38362042 -20.25171956 H 24.25996567 19.62146396 -20.59534244 10 Lattice="17.104167359999998 0.0 0.0 0.0 17.104167359999998 0.0 0.0 0.0 17.104167359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-137.79830245 molecule_idx=994 crystal_idx=861 pbc="F F F" O 6.65833106 8.73454942 -9.43014340 S 8.15953946 8.75625086 -9.51849870 H 8.29816715 7.11383768 -7.75655781 H 8.22931351 9.56815167 -7.25616296 H 8.49048883 10.87824484 -8.46456466 H 8.44520052 6.38798738 -9.39868761 C 8.76232371 7.21111162 -8.74715751 C 8.75233508 9.85229320 -8.17909202 H 9.85821057 7.23919274 -8.67462633 H 9.84097998 9.75327048 -8.06939893 21 Lattice="32.89411944 0.0 0.0 0.0 32.89411944 0.0 0.0 0.0 32.89411944" Properties=species:S:1:pos:R:3 dft_energy_ryd=-423.17279811 molecule_idx=995 crystal_idx=862 pbc="F F F" H 12.35537930 15.82463149 -13.84422341 N 13.11874754 15.77141862 -14.51157318 H 13.54957436 14.85992630 -14.64549528 N 13.68493971 18.03679730 -14.04034413 C 13.95639665 16.85215351 -14.57150522 O 14.77791225 18.84477797 -14.40013291 C 15.22002489 16.93519372 -15.26340155 N 15.60204931 14.60590373 -15.68361336 N 15.70040265 18.16265204 -15.13448324 C 15.91497768 15.86607445 -15.95445531 O 16.44493511 13.82463644 -16.44493443 C 16.97491142 15.86609552 -16.93541691 N 17.18944915 18.16266956 -17.75541362 N 17.28782460 14.60590342 -17.20625143 C 17.66982766 16.93513887 -17.62644987 O 18.11194663 18.84477303 -18.48976694 C 18.93353001 16.85211900 -18.31836845 N 19.20492595 18.03679104 -18.84952682 H 19.34030210 14.85991993 -18.24438194 N 19.77107838 15.77143841 -18.37824953 H 20.53451326 15.82463441 -19.04566111 54 Lattice="44.811333 0.0 0.0 0.0 44.811333 0.0 0.0 0.0 44.811333" Properties=species:S:1:pos:R:3 dft_energy_ryd=-459.65854661 molecule_idx=996 crystal_idx=863 pbc="T T T" H 16.66920062 26.52586081 19.39634500 H 16.74255589 28.66021079 17.69753262 H 17.70108029 26.29800318 17.99227607 C 17.71788116 26.58389457 19.05594949 H 18.15303943 24.00256814 18.34947518 H 17.80747870 29.96133395 18.22948520 C 17.78683667 28.89402058 17.96271069 C 18.56311552 25.56259632 19.78868894 C 18.70754868 24.26262331 19.25281126 H 17.84322513 28.49172718 20.10923346 C 18.20946078 28.04209648 19.17367837 H 19.16402091 26.89212965 21.39020472 C 19.26092714 25.89740498 20.95525701 H 18.32105395 29.15252972 15.84783712 H 18.79316337 27.58027718 16.53107271 C 18.70052987 28.65481268 16.75148299 C 19.56849432 23.32945413 19.82144308 H 19.68368684 22.34075575 19.37473631 H 19.31013879 28.04204050 19.23746384 C 20.13054119 24.96175287 21.52558550 H 19.71235730 29.03804455 16.95383594 C 20.32191756 23.67897535 20.95446325 S 21.15788386 25.23017419 22.92210208 C 21.35392967 22.92638554 21.63385009 H 21.43930109 21.09141853 20.48138214 C 21.85302600 21.65516320 21.31790825 C 21.90897824 23.65533509 22.72858262 C 22.88795703 21.14200907 22.09678985 C 22.94372537 23.14211854 23.50767569 H 23.35775212 23.70593902 24.34392387 C 23.44288334 21.87080025 23.19176278 S 23.63977340 19.56756807 21.90271061 C 24.47534266 21.11876272 23.87033709 H 25.08610842 15.76018900 27.87092942 C 24.66740175 19.83613242 23.29907036 H 25.48794523 16.75603965 25.58735662 H 25.11399586 22.45688804 25.44998802 C 25.22915682 21.46835346 25.00318361 C 26.09793306 16.14348975 28.07326979 H 26.00517670 17.21801071 28.29365034 H 26.47738928 15.64576898 28.97690760 C 25.53759329 18.90095405 23.86875665 H 25.63481326 17.90630807 23.43370125 C 26.58865585 16.75598638 25.65092918 H 26.95468017 16.30622339 24.71537268 C 26.09046272 20.53534654 25.57191384 C 26.23523163 19.23546035 25.03567292 C 27.01153146 15.90423486 26.86193859 H 26.99087217 14.83688314 26.59530160 H 26.64479599 20.79539625 26.47503202 C 27.08031295 18.21418833 25.76844211 H 27.09717814 18.50012967 26.83209349 H 28.05582413 16.13814967 27.12696507 H 28.12902183 18.27196801 25.42802576 64 Lattice="46.66951296 0.0 0.0 0.0 46.66951296 0.0 0.0 0.0 46.66951296" Properties=species:S:1:pos:R:3 dft_energy_ryd=-523.4046785 molecule_idx=997 crystal_idx=864 pbc="F F F" H 18.28243555 24.43139329 24.20158736 H 18.85659664 25.78245613 22.12666251 H 19.05826742 25.65483787 25.24826493 C 19.22801169 24.73675535 24.66812730 H 19.55746146 23.94168322 25.34903013 H 19.61254849 27.01711100 23.17724442 H 19.69356199 19.55809508 23.67067759 C 19.79283155 26.09393322 22.61116509 H 19.97719884 24.04769454 20.68293069 C 20.28789631 24.98880752 23.57157509 C 20.34022021 23.39024222 21.46537703 C 20.51503806 23.72667431 22.77889599 H 20.54523754 26.29554850 21.83784517 H 20.53639410 20.42936662 24.98020174 C 20.66758558 19.72501412 24.14881965 C 20.74477918 22.01879678 21.33073390 H 20.74426271 21.42230979 20.42549672 H 20.83217395 19.14328279 21.44828045 O 21.00397846 22.63529187 23.47701006 H 21.03749336 18.76904431 24.54557445 C 21.14339552 21.59887943 22.56953534 H 21.31024895 25.53023252 26.40026080 C 21.57160390 25.42681881 24.22998310 C 21.66208421 20.28972134 23.10896044 C 21.80631199 19.29466100 21.93465401 C 21.94039390 25.65428979 25.52689645 H 22.16783251 18.32913823 22.31167160 H 22.51957918 19.67413087 21.19218329 O 22.64429035 25.68132959 23.39220915 H 22.89932305 19.83701100 25.86367556 C 22.99813983 20.49175768 23.77853933 C 23.31452053 26.07150592 25.50298079 C 23.46990024 20.24938943 25.03895764 C 23.70475950 26.07140953 24.19257609 H 23.93756054 26.32678353 26.35334030 O 24.00972035 21.02963627 23.00016922 H 24.03450400 27.28474016 21.74406631 H 24.45933654 28.44174939 23.03473458 C 24.79328704 27.54795243 22.49199134 C 24.84609450 20.66014752 25.05436967 C 25.00052610 26.38573624 23.48911291 C 25.13387512 21.12898900 23.80258295 C 25.48027467 25.17639088 22.72681450 H 25.53442395 20.61599376 25.89107002 O 25.67168866 24.01738929 23.45921255 H 25.70318050 27.66699166 25.10969183 H 25.73643206 25.67058935 20.61059389 H 25.73739817 27.77620005 21.97721276 C 25.79462888 24.94663325 21.41596354 C 26.05241106 26.78940660 24.54727806 C 26.10932794 23.04388102 22.57737821 H 26.06119786 20.63759544 21.26412644 C 26.20171243 23.57239577 21.31968193 H 26.22951088 25.96406406 25.24904559 C 26.38166294 21.68105487 23.16063072 H 26.51097246 23.04053769 20.42640836 C 26.84491469 20.73878103 22.02611639 H 26.99768782 27.03756338 24.04716376 H 27.06379745 19.74581996 22.44025122 H 27.16789334 22.46192877 25.04356818 C 27.48475365 21.78648059 24.23865150 H 27.69283811 20.79535902 24.66647211 H 27.75353888 21.13652313 21.55223287 H 28.40498095 22.18056061 23.78797293 36 Lattice="40.36832856 0.0 0.0 0.0 40.36832856 0.0 0.0 0.0 40.36832856" Properties=species:S:1:pos:R:3 dft_energy_ryd=-246.79844963 molecule_idx=998 crystal_idx=865 pbc="F F F" H 16.63754296 17.98062910 -20.20243850 H 16.70797700 18.31401120 -22.67165272 H 17.41345674 18.55726661 -17.99110030 C 17.43975365 18.55660092 -20.66733703 C 17.46819041 18.75229074 -22.02192028 H 17.54459536 19.59065687 -24.56535796 C 18.30078328 19.04487010 -18.39914877 C 18.31793422 20.05056114 -23.94657439 C 18.43139718 19.63858898 -22.59455247 C 18.44905977 19.11078552 -19.81747236 H 19.01013516 21.38024463 -25.49058848 H 19.02764440 19.68933725 -16.50073933 C 19.12412846 21.05329773 -24.45652281 C 19.20538752 19.65757189 -17.57462889 C 19.45887104 20.20473637 -21.76300736 C 19.56679895 19.78805897 -20.37885819 C 20.05635287 21.69448225 -23.61048431 C 20.21884947 21.27661184 -22.30008378 H 20.26483419 21.49427846 -15.53421330 C 20.42843095 20.19427642 -18.09011881 H 20.63789533 22.53638350 -23.98696961 C 20.68270189 20.12216956 -19.50876455 H 20.90987929 21.80179203 -21.64382459 H 20.92815854 19.87779075 -15.25826198 C 21.13914554 20.85323408 -15.72368426 C 21.41581802 20.71199521 -17.20001708 H 21.85423911 19.08415632 -21.76071208 H 22.00443400 21.29270837 -15.21132482 C 22.03283782 20.29280223 -19.95883088 C 22.54444716 19.79917379 -21.29817130 C 22.65964368 21.05008517 -17.71342417 H 22.70883339 20.60777043 -22.02521754 C 22.97494076 20.77993921 -19.05580992 H 23.42312574 21.45546637 -17.04642124 H 23.51162244 19.30002230 -21.13941600 H 24.00425249 20.90945229 -19.39644846 48 Lattice="42.177716280000006 0.0 0.0 0.0 42.177716280000006 0.0 0.0 0.0 42.177716280000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-577.90330527 molecule_idx=999 crystal_idx=866 pbc="F F F" H 16.37972903 20.40860717 -17.01133139 H 17.03841333 23.09684060 -23.04754273 C 17.40354096 20.37853018 -17.37508212 N 17.68095226 20.08964800 -18.65336027 H 17.70971409 21.80347319 -21.03933990 C 17.76983527 22.47707468 -23.55799667 H 17.87116504 20.08731973 -21.48707857 N 18.09571802 22.53563014 -24.84977635 C 18.37261459 21.06403184 -21.52681750 N 18.48594131 21.50705952 -22.92793468 N 18.49358479 20.61544747 -16.58008327 N 19.04382873 20.14556781 -18.67061170 C 19.03796929 21.55037108 -24.95682817 N 19.31008916 20.89162991 -23.82177783 H 19.43469177 18.95268529 -20.33177027 C 19.50884282 20.46215653 -17.43289910 H 19.54177029 21.31143408 -25.89030336 N 19.66930756 20.93802293 -20.91236650 C 19.79898397 19.90338446 -19.91813993 H 19.82230523 23.04353140 -20.97122628 C 20.43222334 22.17360043 -20.68017702 H 20.57016257 20.55522225 -17.22779205 H 20.66279886 22.27698462 -19.60748034 H 20.85338425 19.82076183 -19.62598485 H 21.32070699 19.82076194 -22.54810864 H 21.51128542 22.27699200 -22.56661197 H 21.60391868 20.55523009 -24.94630358 C 21.74188566 22.17362318 -21.49391733 H 22.35178179 23.04354471 -21.20286207 C 22.37511910 19.90337366 -22.25597566 N 22.50478759 20.93802845 -21.26172915 H 22.63231034 21.31143623 -16.28379062 C 22.66522775 20.46216496 -24.74116030 H 22.73940043 18.95268614 -21.84232067 N 22.86399400 20.89163599 -18.35231422 C 23.13611807 21.55036514 -17.21726121 N 23.13026015 20.14556941 -23.50347140 N 23.68049005 20.61544811 -25.59399507 N 23.68815326 21.50706631 -19.24615147 C 23.80148001 21.06404796 -20.64727756 N 24.07837017 22.53562637 -17.32430593 H 24.30292652 20.08733286 -20.68701428 C 24.40427530 22.47707162 -18.61607013 H 24.46437467 21.80349373 -21.13475302 N 24.49313752 20.08964942 -23.52072570 C 24.77053256 20.37851150 -24.79901264 H 25.13566917 23.09684989 -19.12654951 H 25.79435831 20.40860529 -25.16274754 21 Lattice="30.51901692 0.0 0.0 0.0 30.51901692 0.0 0.0 0.0 30.51901692" Properties=species:S:1:pos:R:3 dft_energy_ryd=-342.55759986 molecule_idx=1000 crystal_idx=867 pbc="F F F" H 12.86201592 17.10129291 -17.28979140 S 12.87363808 18.11256498 -15.05908850 C 13.32314026 17.02866998 -16.30966254 C 13.95171202 17.39151561 -13.93537991 H 14.01142335 17.76931416 -12.91912413 H 14.08859332 15.26004419 -18.70855171 C 14.28311794 16.12856217 -15.88326421 C 14.64690500 16.33571227 -14.49936167 C 14.72896016 14.76018276 -17.98822698 C 14.91264605 15.06537231 -16.65153530 C 15.62509836 15.46063334 -13.86761030 S 15.68734552 13.42153811 -18.46794973 C 15.86470630 14.18074194 -16.01810912 H 15.83414027 16.21161275 -11.78337160 C 16.09415000 15.50588743 -12.56650522 C 16.21080779 14.36972029 -14.61629825 C 16.35937808 13.23579442 -16.90029415 C 17.09120702 13.62689709 -13.84910591 H 17.08977269 12.45509471 -16.71095863 S 17.21450699 14.24509762 -12.25343818 H 17.66858174 12.75559777 -14.14421943 24 Lattice="31.86244404 0.0 0.0 0.0 31.86244404 0.0 0.0 0.0 31.86244404" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.98849377 molecule_idx=1001 crystal_idx=868 pbc="F F F" H 12.31798254 17.06179899 -18.61437928 H 12.60390568 16.58597898 -16.90567093 C 13.07253789 16.96492052 -17.82661569 H 13.50704942 17.94142160 -17.57285034 O 14.04809855 15.34603034 -19.32902149 C 14.14700933 16.00334582 -18.28615457 H 14.69488820 15.41206045 -13.36271371 H 14.88202360 14.47452349 -14.86584464 C 15.36313957 15.83067380 -17.42335411 N 15.39733572 16.53188193 -16.32670694 C 15.42084549 14.88307856 -14.00216856 H 15.85658858 14.07850158 -13.39872770 H 16.01294585 14.08183807 -18.46804686 N 16.46151402 16.53414209 -15.53456700 C 16.44406689 14.88563714 -17.86029202 C 16.49765876 15.83305593 -14.43777044 H 16.98246309 14.47527064 -16.99711569 H 17.16998998 15.41987810 -18.49536077 C 17.71141443 16.01075575 -13.57303189 O 17.81113450 15.35355194 -12.52983641 H 18.34254776 17.95119818 -14.28575862 C 18.78196577 16.97742716 -14.03012708 H 19.25509757 16.60037656 -14.94957966 H 19.53389111 17.07874670 -13.24039971 21 Lattice="30.32887536 0.0 0.0 0.0 30.32887536 0.0 0.0 0.0 30.32887536" Properties=species:S:1:pos:R:3 dft_energy_ryd=-261.79910332 molecule_idx=1002 crystal_idx=869 pbc="F F F" H 12.66785501 16.74589766 -16.83199579 H 13.03673892 16.70625954 -11.78257332 H 13.48101221 18.19214837 -16.22035441 N 13.78438847 16.03934002 -11.92957210 H 14.16791660 15.50309820 -11.16083670 C 13.64697925 17.15489697 -16.53901890 N 13.70424712 16.59121144 -14.17763829 H 14.31611338 17.12024018 -17.40567242 C 14.27109233 15.85675171 -13.18410887 C 14.21055269 16.35277621 -15.39891045 N 15.27545509 14.96347500 -13.33344364 H 15.45922964 13.14270578 -17.08921115 N 15.18498752 15.45915136 -15.68879025 H 16.58452077 14.38669421 -17.60567715 C 15.67347611 14.80792420 -14.61154276 C 16.52816603 13.36277342 -17.21605284 H 16.99424083 12.65309654 -17.90755120 N 16.71869402 13.90539231 -14.77086731 C 17.25032498 13.25246524 -15.89732644 H 17.16282420 13.62022065 -13.89690012 O 18.26526878 12.56756480 -15.73603960 36 Lattice="48.97259136 0.0 0.0 0.0 48.97259136 0.0 0.0 0.0 48.97259136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-293.62279459 molecule_idx=1003 crystal_idx=870 pbc="F F F" H 19.33235592 27.13092319 23.56802041 H 19.34061847 28.57667589 22.53250281 H 19.68692943 28.72687891 24.26555244 C 19.83899095 28.08826437 23.37977243 C 21.29016942 27.88647895 23.08712851 H 21.64345859 26.06479820 24.16620350 H 21.92712234 29.57064080 21.81063495 N 21.99877906 26.83008937 23.60017181 C 22.18428141 28.66155892 22.34688004 C 23.32937370 26.90330305 23.20703911 C 23.46587747 28.05612363 22.41546583 H 23.45175903 21.18049480 27.16378293 H 23.63885922 22.91926131 25.71184906 H 23.85157923 19.52736093 26.65535681 N 23.95440676 24.90466592 24.34630295 C 24.23753746 20.41414979 27.18284285 C 24.29171489 25.92542576 23.59728722 H 24.40331918 20.12300810 28.23066908 H 24.56502296 28.84533010 20.73767340 C 24.67663079 23.04282960 25.37111135 C 24.73080778 28.55419812 21.78549610 N 25.01394149 24.06373057 24.62199171 H 25.11676056 29.44098708 22.31298091 H 25.32948912 26.04908085 23.25649270 H 25.51658447 27.78785068 21.80456400 C 25.50245749 20.91220247 26.55289212 C 25.63892361 22.06506815 25.76129323 C 26.78407125 20.30678792 26.62146027 N 26.96959923 22.13832084 25.36811770 H 27.04122187 19.39770258 27.15770628 H 27.32485939 22.90350473 24.80216178 C 27.67818196 21.08183303 25.88123312 C 29.12934734 20.88008337 25.58856565 H 29.28140971 20.24146168 24.70279084 H 29.62772355 20.39166554 26.43584044 H 29.63598957 21.83741549 25.40032029 28 Lattice="44.53371468 0.0 0.0 0.0 44.53371468 0.0 0.0 0.0 44.53371468" Properties=species:S:1:pos:R:3 dft_energy_ryd=-526.13059582 molecule_idx=1004 crystal_idx=871 pbc="F F F" H 17.06065578 20.63107493 -25.32858291 C 18.05027586 20.52891077 -25.79266121 H 18.17439132 19.50326734 -26.16328677 H 18.18632892 21.25966778 -26.59560928 O 18.36922282 19.04876040 -23.56015282 C 19.11199566 20.00849839 -23.75518962 O 19.09063695 20.84428375 -24.82524675 N 20.11329905 20.35507645 -22.85200929 H 20.20420465 19.75739819 -22.02559048 N 20.89980358 23.69183696 -25.20021145 N 20.91321751 21.42354734 -23.03271122 N 21.63943666 23.59838246 -24.33132000 C 21.83568505 21.66967954 -22.14812450 N 21.96769795 20.81872829 -21.03086647 N 22.55148633 23.69928379 -23.48799250 C 22.68363926 22.84818168 -22.37095234 N 22.87942121 20.91981850 -20.18717577 N 23.60617533 23.09468749 -21.48601436 N 23.61871515 20.82655697 -19.31805959 H 24.31429144 24.76116171 -22.49307742 N 24.40540116 24.16332781 -21.66664568 O 25.42743088 23.67448325 -19.69314748 C 25.40640230 24.51035121 -20.76329441 O 26.14896170 25.47003308 -20.95806621 H 26.33145482 23.25893270 -17.92269924 H 26.34354344 25.01540933 -18.35490800 C 26.46762424 23.98977353 -18.72554614 H 27.45728110 23.88756679 -19.18953835 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1005 crystal_idx=872 pbc="F F F" H 4.83975769 5.51361238 -5.58523834 H 5.07335600 4.25688242 -4.72715909 O 5.08688631 5.22950521 -4.68760258 20 Lattice="31.715802720000003 0.0 0.0 0.0 31.715802720000003 0.0 0.0 0.0 31.715802720000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-179.73170102 molecule_idx=1006 crystal_idx=872 pbc="F F F" H 13.13574441 15.89355625 -12.87053614 H 13.52784534 15.80902264 -15.29850504 C 14.15931619 15.91179038 -13.25442411 H 13.93228979 15.73121487 -17.26768201 C 14.38683025 15.86257585 -14.63142253 N 15.13593969 15.97758126 -12.32855143 H 14.51937667 15.65985474 -19.65825028 C 14.98365113 15.75416192 -17.55016385 C 15.70506283 15.88269258 -15.12601239 C 15.31180337 15.71092751 -18.90672819 C 16.39716172 15.99798421 -12.80216284 C 16.00390090 15.82622602 -16.58288407 C 16.72521945 15.95475144 -14.15878551 H 17.18952260 16.04904752 -12.05067239 N 16.57290633 15.73132020 -19.38037472 C 17.32203447 15.84633754 -17.07749447 H 17.77663034 15.97770214 -14.44122853 C 17.54964566 15.79712298 -18.45446623 H 18.18107901 15.89989592 -16.41040021 H 18.57315763 15.81535185 -18.83837286 14 Lattice="21.4169886 0.0 0.0 0.0 21.4169886 0.0 0.0 0.0 21.4169886" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.38371478 molecule_idx=1007 crystal_idx=873 pbc="F F F" H 8.86538972 10.26057993 -10.22117897 H 8.83602178 10.79300059 -8.49319703 C 9.38314749 10.22379001 -9.25508574 H 9.55963767 9.19339814 -8.92403730 H 10.57536635 11.07561641 -13.70794115 O 10.71655194 12.40265161 -9.88962556 O 10.84821496 10.18511684 -11.90911294 S 10.97002633 11.04122043 -9.45498818 H 11.12787814 12.20353578 -12.41092574 C 11.25423446 11.20775726 -12.85632142 N 11.72788952 10.24440748 -10.77507376 O 11.82416009 10.73745490 -8.31900264 H 11.90060412 9.26683740 -10.50555813 H 12.29825831 11.05201411 -13.16533232 14 Lattice="21.4169886 0.0 0.0 0.0 21.4169886 0.0 0.0 0.0 21.4169886" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.38371478 molecule_idx=1008 crystal_idx=873 pbc="F F F" H 8.86538972 11.15190305 -10.22117897 H 8.83602178 10.61948239 -8.49319703 C 9.38314749 11.18869297 -9.25508574 H 9.55963767 12.21908484 -8.92403730 H 10.57536635 10.33686657 -13.70794115 O 10.71655194 9.00983137 -9.88962556 O 10.84821496 11.22736614 -11.90911294 S 10.97002633 10.37126255 -9.45498818 H 11.12787814 9.20894720 -12.41092574 C 11.25423446 10.20472572 -12.85632142 N 11.72788952 11.16807550 -10.77507376 O 11.82416009 10.67502808 -8.31900264 H 11.90060412 12.14564558 -10.50555813 H 12.29825831 10.36046887 -13.16533232 12 Lattice="18.63133272 0.0 0.0 0.0 18.63133272 0.0 0.0 0.0 18.63133272" Properties=species:S:1:pos:R:3 dft_energy_ryd=-88.70395523 molecule_idx=1009 crystal_idx=874 pbc="F F F" H 7.53321426 8.95570512 -10.71307582 N 8.16939017 8.24074334 -10.34903905 H 8.33916060 7.58683197 -11.11650902 H 8.49162572 10.56085727 -8.97704801 H 8.70104049 9.14675029 -7.92089644 C 9.19390029 9.75683635 -8.70201983 C 9.43504698 8.87211742 -9.92693114 H 9.92790937 9.48219917 -10.70805319 H 10.13732501 8.06809083 -9.65190202 H 10.28978704 11.04212388 -7.51243251 N 10.45957044 10.38818957 -8.27991301 H 11.09572935 9.67325451 -7.91587956 76 Lattice="51.94590156 0.0 0.0 0.0 51.94590156 0.0 0.0 0.0 51.94590156" Properties=species:S:1:pos:R:3 dft_energy_ryd=-924.57124539 molecule_idx=1010 crystal_idx=875 pbc="F F F" H 20.53569651 24.93004380 22.01246037 H 20.76330573 24.34428047 20.32266311 C 21.14580407 24.30602670 21.34786318 H 21.16475588 23.27652559 21.72237353 O 21.87897238 23.96913617 24.06259753 O 22.50081049 24.84045164 21.23732530 C 22.86745435 24.60819652 23.72017235 C 23.22667534 25.05863791 22.34822077 C 23.23740968 25.59603217 28.28976192 C 23.27017042 25.03165761 27.00543385 C 23.35523615 27.02805269 28.43471668 C 23.37812045 25.86270393 25.83869240 C 23.49418268 27.82817299 27.28901760 C 23.49818107 27.23068893 25.97002592 C 23.96872646 24.96381709 29.37676336 C 23.99568273 25.06954336 24.69077483 C 24.01425063 23.81022687 26.76621814 C 24.16279211 27.29581938 29.61066558 C 24.42820666 25.71170096 22.36310868 C 24.44021129 28.92996102 27.28840948 C 24.46404971 27.97608132 25.13679672 C 24.54319865 26.01851513 30.19479373 C 24.58342438 23.87810720 25.44785807 C 24.68718528 23.78575559 29.14666582 C 24.70484089 23.19024350 27.81964542 O 24.88207374 25.59947327 20.04534156 C 25.02038862 25.86170802 23.76649195 C 25.03313773 29.02039900 25.96582794 C 25.07355387 28.36028282 29.60723963 C 25.15942332 26.26692048 21.20213031 C 25.20899705 29.19917010 28.42639120 C 25.24807536 27.32354393 24.20415849 H 25.29254255 25.46188412 18.05512275 H 25.37113649 27.14799286 18.70816299 C 25.61577775 26.09330709 18.88791307 C 25.81724164 25.85558509 30.75267023 C 25.84940546 23.37434559 25.21842014 O 25.95215154 27.20583642 21.27167351 C 26.00852323 23.61363804 29.72663007 C 26.02325286 22.65121210 27.58102085 C 26.38262025 29.37953508 25.83281063 C 26.39134532 28.19205280 30.18850385 C 26.46483976 25.33625027 23.82823076 C 26.56392012 24.63029321 30.51369133 C 26.58717288 22.75449794 26.29955335 C 26.61176860 29.55715550 28.28564793 C 26.64344892 27.65211480 24.10924882 H 26.69584125 25.99964104 19.06203101 C 26.75853229 26.96247475 30.75029565 C 26.81555697 24.12431269 24.38985514 C 26.83503575 22.91198136 28.75608255 C 27.18669142 29.64710445 27.01136553 C 27.20746323 28.67820242 24.87794018 C 27.34306250 28.93242356 29.37093225 C 27.38964729 26.43290863 23.87184323 C 27.96528739 24.98228617 30.36334473 C 27.98912739 23.10856534 26.15358555 C 28.08664826 26.42327373 30.51043540 C 28.12719569 23.94931980 24.97748610 C 28.18549089 23.25577248 28.61158118 C 28.51858257 29.10870115 26.77842657 C 28.53185448 28.50928718 25.45551383 C 28.62527725 28.41413856 29.14683601 C 28.67499666 26.27676850 24.40989081 C 28.76047079 24.30589331 29.42950775 C 28.77603716 23.34808444 27.28540956 C 29.00228405 27.13488611 29.72524915 C 29.05238001 25.00525077 24.97963460 C 29.22477269 28.50477483 27.82655176 C 29.25220764 27.33344720 25.22526387 C 29.71272341 25.04574286 28.61219504 C 29.72547605 24.45103140 27.28999900 C 29.83319855 26.43375929 28.76040985 C 29.86180670 25.26329670 26.15680598 C 29.97203206 27.27956991 27.58758663 C 29.98607516 26.70542068 26.30993194 3 Lattice="10.00087452 0.0 0.0 0.0 10.00087452 0.0 0.0 0.0 10.00087452" Properties=species:S:1:pos:R:3 dft_energy_ryd=-143.91664672 molecule_idx=1011 crystal_idx=875 pbc="F F F" S 3.65753274 5.20686582 -5.77149052 C 4.99993531 4.99994801 -4.99989343 S 6.34253195 4.79318617 -4.22861603 15 Lattice="22.9058928 0.0 0.0 0.0 22.9058928 0.0 0.0 0.0 22.9058928" Properties=species:S:1:pos:R:3 dft_energy_ryd=-99.08808743 molecule_idx=1012 crystal_idx=876 pbc="F F F" H 9.62404583 12.05547073 -9.41643456 H 10.40913417 10.87031982 -8.33829414 H 10.45625651 10.06153171 -10.71929274 C 10.58093615 11.57834311 -9.16247417 C 11.15447693 10.84642909 -10.36699298 H 11.16844198 12.67705679 -13.93630157 H 11.24823073 10.36216613 -12.93508894 H 11.27684425 12.35459630 -8.81554286 O 11.37922813 11.79331753 -11.42323637 C 11.93252035 11.16127270 -12.58772218 H 12.10991462 10.34796581 -10.10635805 C 12.12701713 12.20793167 -13.67410309 H 12.54130826 11.73508035 -14.57622650 H 12.82000222 12.99271428 -13.34143383 H 12.89827360 10.68243488 -12.32712903 12 Lattice="20.398066919999998 0.0 0.0 0.0 20.398066919999998 0.0 0.0 0.0 20.398066919999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-189.93647171 molecule_idx=1013 crystal_idx=877 pbc="F F F" N 8.63991505 11.71849574 -9.34022350 H 8.70365983 10.56329647 -12.00213115 N 9.16877580 11.84954933 -8.09556378 C 9.43939155 10.85161037 -9.97821019 C 9.46575963 10.29186343 -11.27401370 N 10.24948128 11.11766914 -7.91411255 N 10.44479266 10.47226827 -9.09157507 C 10.48806653 9.41079231 -11.54630419 H 10.57957024 8.94129258 -12.52433404 C 11.44867906 9.10592253 -10.53666645 N 11.45505496 9.61611429 -9.31202369 H 12.26218080 8.40645293 -10.73016909 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1014 crystal_idx=878 pbc="F F F" H 4.48212526 4.96602229 -4.39775564 O 4.88584911 5.31638431 -5.21138724 H 5.63202563 4.71759341 -5.39085714 22 Lattice="37.05040332 0.0 0.0 0.0 37.05040332 0.0 0.0 0.0 37.05040332" Properties=species:S:1:pos:R:3 dft_energy_ryd=-584.76590255 molecule_idx=1015 crystal_idx=878 pbc="F F F" S 13.83538079 18.45452797 -17.46310201 C 15.26448650 18.70327965 -18.23743743 S 16.05083611 17.51255328 -19.26327695 S 16.18069482 20.19744378 -18.18639896 C 17.50047544 18.42293772 -19.66528294 C 17.56093831 19.69472476 -19.15313755 H 17.77562667 15.58194169 -20.26899341 H 18.33992914 22.01205110 -17.46883913 S 18.66642172 17.79436996 -20.81593929 C 18.77206807 16.03582362 -20.36686261 S 18.81059055 20.85338164 -19.56831488 C 19.22620912 21.56812184 -17.94632756 H 19.24555261 15.54769376 -21.23178636 C 19.59673142 15.72333090 -19.12134814 O 19.59641791 14.36017021 -18.91734348 C 19.86849475 20.60005300 -16.96035825 H 19.91524572 22.39839595 -18.15846580 O 19.95048282 19.39145636 -17.06922925 O 20.18163747 16.51337227 -18.40635917 H 20.14171127 14.20281859 -18.11611277 O 20.33195512 21.30180244 -15.86946158 H 20.68979095 20.63142665 -15.24729974 56 Lattice="53.75714148 0.0 0.0 0.0 53.75714148 0.0 0.0 0.0 53.75714148" Properties=species:S:1:pos:R:3 dft_energy_ryd=-473.32762785 molecule_idx=1016 crystal_idx=879 pbc="F F F" H 22.07079371 30.68202606 24.26136344 H 22.76761046 31.46010398 25.69087078 H 23.10073087 32.34792161 22.88020122 C 23.00395487 31.06769353 24.69222693 C 23.66974049 32.15867521 23.80001521 H 23.57074181 28.82681165 28.69307078 H 23.72122224 33.11003158 24.34713081 H 23.96581625 29.20978871 24.01772358 H 24.12809298 27.61975740 30.84874255 C 24.04582478 29.94099029 24.84593595 N 24.03040549 29.30124046 26.14501623 C 24.15799483 27.90992326 28.70580174 C 24.48193798 27.24420172 29.88821693 C 24.40867136 28.07274574 26.20014422 C 24.62051852 27.38113888 27.48849125 H 24.66728640 27.48000057 25.30516924 H 25.10324492 31.05014053 22.55284984 C 25.09208752 31.63623854 23.48409985 C 25.28568961 26.10568709 29.82893366 N 25.34698096 26.24418329 27.41072011 H 25.60807124 25.57034081 30.72088825 C 25.41735054 30.68283424 24.64137419 C 25.70168988 25.64358230 28.56824359 H 25.62485130 31.24566889 25.57318137 H 25.83415032 32.43962176 23.38440707 N 26.44359997 29.70710014 24.34389508 C 26.62504454 24.50026244 28.41656239 H 26.73491825 24.12440139 27.38389476 H 27.01550161 29.62631724 26.36718235 C 27.12526522 29.25032048 25.33447056 N 27.30654201 24.04305897 29.40730217 H 27.91573944 21.31074756 30.36731695 H 28.12375557 22.50378434 28.17803331 C 28.04895255 28.10715895 25.18262999 C 28.33225928 23.06693835 29.10944056 H 28.14369047 28.18256948 23.03018641 N 28.40318029 27.50550551 26.33974724 C 28.46552906 27.64622418 23.92173491 C 28.65795940 22.11390546 30.26689521 H 28.64746697 22.70037865 31.19791164 H 29.08348232 26.26912737 28.44422547 C 29.12946003 26.36848195 26.26110908 C 29.34118615 25.67627810 27.54911210 C 29.26916461 26.50772298 23.86155892 C 29.59242921 25.84076685 25.04348108 N 29.71870553 24.44743429 27.60414672 C 29.70385639 23.80824335 28.90353619 H 29.62354099 26.13327547 22.90079423 H 29.78465407 24.53978063 29.73136565 H 30.02809238 20.63924726 29.40403146 H 30.17954211 24.92380670 25.05552265 C 30.07999656 21.59100692 29.95042374 C 30.74549402 22.68132007 29.05710368 H 30.64951433 21.40235726 30.87002188 H 30.98095192 22.28823937 28.05850763 H 31.67908745 23.06691170 29.48705918 58 Lattice="44.53080408 0.0 0.0 0.0 44.53080408 0.0 0.0 0.0 44.53080408" Properties=species:S:1:pos:R:3 dft_energy_ryd=-327.07961244 molecule_idx=1017 crystal_idx=880 pbc="F F F" H 17.82653992 25.10110763 -24.53923636 H 18.66897466 26.13725266 -25.71547366 C 18.73601474 25.69903603 -24.70896228 H 18.74623890 26.51929705 -23.97595234 H 19.02472758 23.13094135 -25.52825630 H 19.18278781 23.67761236 -22.88091853 C 19.97102045 23.69181030 -25.62933572 C 19.97868118 24.81467642 -24.56814707 H 19.96351431 24.14727850 -26.63185992 C 20.09113500 24.25012486 -23.13482109 H 20.13637348 21.75225218 -23.87308386 H 20.17144466 25.08149972 -22.41648993 H 20.16317816 22.70831265 -19.56038569 H 20.21566719 24.36824814 -20.21117679 H 20.63628864 19.82597222 -22.70886807 C 20.80929093 23.58098134 -19.72463306 H 20.87631251 25.43450184 -24.74487688 H 21.03055574 19.45940134 -24.40697971 H 21.03704747 21.88487678 -26.22743836 C 21.14017642 22.17060461 -24.06189838 C 21.14612751 22.69883101 -25.49359667 H 21.15913500 23.96020172 -18.75246767 C 21.29916674 23.32912355 -23.06880398 C 21.45790665 19.74467242 -23.43463849 N 21.50901710 22.56236198 -21.84745028 H 21.80704661 20.29585140 -20.90435149 C 22.00725630 23.18271274 -20.59197789 H 22.10083008 23.20562875 -25.70827696 H 22.14307141 18.94848048 -23.11146504 C 22.17279981 21.09723189 -23.57274258 H 22.20990903 23.90528714 -23.34106317 H 22.21548464 21.60128039 -19.08243970 H 22.25497919 25.22280036 -21.28059135 N 22.62525731 21.68409634 -22.25931144 C 22.74906227 20.85986940 -21.04979110 C 22.79124597 21.96728126 -19.94641270 C 22.88071010 24.41688537 -20.87001206 H 23.07962054 20.62698156 -25.49054669 H 23.35176610 24.78616897 -19.94956654 C 23.38944314 20.97216514 -24.49285376 H 23.59759107 18.99817212 -20.41465134 H 23.66827446 24.17571669 -21.59694496 H 23.89805594 21.94062513 -24.58825160 C 23.90241436 19.84204872 -21.05796971 H 24.00932393 19.42710539 -22.07118576 H 24.10664683 20.24601583 -24.08466165 H 24.12300644 22.92820720 -18.53615996 C 24.20202612 22.31722949 -19.44908459 H 24.56622180 20.38260644 -18.49631597 H 24.72269843 22.92873877 -20.19976926 C 25.05592198 21.06941004 -19.21106453 C 25.26277235 20.33778728 -20.54432692 H 25.67266062 21.06727708 -21.26450198 H 25.87218561 18.45235848 -19.65437547 H 26.02584693 21.35037284 -18.77181429 C 26.24252380 19.16876281 -20.40550485 H 26.36410443 18.62678529 -21.35542712 H 27.23431029 19.51947099 -20.08322690 24 Lattice="30.41619336 0.0 0.0 0.0 30.41619336 0.0 0.0 0.0 30.41619336" Properties=species:S:1:pos:R:3 dft_energy_ryd=-346.38857762 molecule_idx=1018 crystal_idx=881 pbc="F F F" O 12.58786929 13.53364993 -17.35489892 H 13.50642745 15.96701622 -17.75327958 C 13.68969900 13.99981688 -17.08086901 N 14.18890379 15.24966771 -17.51602951 N 14.69385811 13.42376527 -16.31934152 H 14.48852372 12.58471948 -15.78572486 H 14.78270325 18.01403121 -13.31877515 O 14.90787674 17.95051448 -16.22903717 C 15.03516755 16.95314740 -13.29649692 C 15.17290806 16.80621342 -15.86816763 H 14.99860908 16.74947370 -11.15004122 C 15.24695499 16.26507815 -14.49969883 C 15.15932597 16.24534166 -12.10234875 C 15.40897707 15.61694047 -16.84596429 C 15.49421322 14.87670500 -12.11398074 C 15.57156865 14.89873666 -14.51245986 H 15.59602212 14.34421939 -11.16737238 C 15.69986807 14.19157237 -13.31643074 C 15.73580039 14.36597643 -15.92554378 H 15.97331787 13.13620989 -13.31428581 O 16.49109706 15.87604458 -17.74609633 H 16.12602181 15.81573121 -18.64952472 O 17.04101267 13.85850611 -16.10994490 H 17.35003765 14.22368599 -16.97045087 29 Lattice="32.2978698 0.0 0.0 0.0 32.2978698 0.0 0.0 0.0 32.2978698" Properties=species:S:1:pos:R:3 dft_energy_ryd=-348.63793006 molecule_idx=1019 crystal_idx=882 pbc="F F F" H 13.30349407 16.68569014 -14.00992661 H 13.41742242 14.91248793 -13.85494008 H 13.44866903 15.67095586 -15.47192983 C 13.76730653 15.78214843 -14.42650336 H 14.90135235 14.86646771 -17.63604960 H 14.99426031 16.52510329 -18.29482864 H 15.18329101 15.12352662 -19.37534468 H 15.32796471 16.95477311 -12.44331993 C 15.29176124 15.88403644 -14.31968900 N 15.37264419 18.28726410 -14.91598577 C 15.40408006 15.50861677 -18.37175428 H 15.44635360 15.18037369 -12.28757566 C 15.77095582 16.04847843 -12.87653934 N 15.76848154 17.01673103 -15.13709988 H 15.76538204 15.00479905 -14.77931724 N 15.95938669 19.02889255 -15.83035155 C 16.62083594 17.02411363 -16.19458473 H 16.86468443 16.12625536 -12.83502580 N 16.74494578 18.27420460 -16.64324175 C 16.92063551 15.50224601 -18.16345957 H 17.34640115 17.45693754 -19.01473714 H 17.44738705 16.09583548 -20.17371507 H 17.29297792 14.47399108 -18.25383023 N 17.19106180 15.86795534 -16.74272213 C 17.66315437 16.41388877 -19.14426821 N 18.45681989 15.50779179 -16.18629966 H 18.74659264 16.34903506 -18.98535472 O 18.71887912 15.99707906 -15.08034105 O 19.14201619 14.70951859 -16.83046192 18 Lattice="30.2572746 0.0 0.0 0.0 30.2572746 0.0 0.0 0.0 30.2572746" Properties=species:S:1:pos:R:3 dft_energy_ryd=-349.84793849 molecule_idx=1020 crystal_idx=883 pbc="F F F" H 13.94389777 11.25329012 17.45990331 O 13.72473834 13.32573916 16.43349571 H 14.39066887 14.74033401 14.26839258 O 14.61772574 15.58136668 11.69251621 S 14.69311351 16.03547735 16.36954718 C 14.69595429 15.73543608 14.59482044 O 14.83568961 11.65617091 17.54024238 C 14.75655424 12.88888538 16.94729512 C 14.88647591 16.60947225 12.30641744 C 14.95864025 16.76417308 13.77791837 H 15.08885524 17.62416141 10.71468472 O 15.23183320 17.40975307 16.62005333 O 15.16613994 17.80273185 11.67685255 H 15.22215280 17.74089580 14.18877682 C 16.03423819 13.62069968 16.99940899 C 16.09733652 14.92252095 16.67469831 H 16.92528405 13.07723984 17.31696221 H 17.02267869 15.50362933 16.70999137 18 Lattice="30.2572746 0.0 0.0 0.0 30.2572746 0.0 0.0 0.0 30.2572746" Properties=species:S:1:pos:R:3 dft_energy_ryd=-349.84793849 molecule_idx=1021 crystal_idx=883 pbc="F F F" H 13.94389777 19.00137399 -12.79476081 O 13.72473834 16.92892495 -13.82116841 H 14.39066887 15.51433010 -15.98627154 O 14.61772574 14.67329743 -18.56214791 S 14.69311351 14.21918676 -13.88511694 C 14.69595429 14.51922803 -15.65984368 O 14.83568961 18.59849320 -12.71442174 C 14.75655424 17.36577873 -13.30736900 C 14.88647591 13.64519186 -17.94824668 C 14.95864025 13.49049103 -16.47674575 H 15.08885524 12.63050270 -19.53997940 O 15.23183320 12.84491104 -13.63461079 O 15.16613994 12.45193226 -18.57781157 H 15.22215280 12.51376831 -16.06588730 C 16.03423819 16.63396443 -13.25525513 C 16.09733652 15.33214316 -13.57996581 H 16.92528405 17.17742427 -12.93770191 H 17.02267869 14.75103478 -13.54467275 28 Lattice="27.449709839999997 0.0 0.0 0.0 27.449709839999997 0.0 0.0 0.0 27.449709839999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-206.18390315 molecule_idx=1022 crystal_idx=884 pbc="F F F" H 11.05754753 12.58078884 -13.92986894 H 11.07353078 14.89798598 -13.97202321 H 11.47999263 12.55830199 -15.64888297 H 11.49773415 14.85407939 -15.68974458 C 11.79348254 12.93436753 -14.66453097 C 11.80506623 14.50832594 -14.69255616 O 12.02753443 13.77485681 -11.46299708 C 12.92678786 13.75354884 -12.29534526 H 13.14636740 11.22676162 -14.49892936 C 13.17956622 12.31768444 -14.35063701 H 13.18058107 16.20213563 -14.58176169 C 13.19945866 15.11598054 -14.39893096 C 13.62390364 12.61643530 -12.92670018 C 13.64044047 14.85759306 -12.96598256 H 13.95924256 12.53521099 -16.35234077 H 13.97267256 14.82019252 -16.39183333 C 14.21527118 12.91313153 -15.35111155 C 14.22571766 14.47356943 -15.37863606 C 14.79402804 12.21958880 -12.31114056 C 14.81540934 15.25691904 -12.36194754 H 15.21176017 12.52776048 -15.09936660 H 15.22734105 14.85498929 -15.14166813 H 15.27701568 11.29227074 -12.63591887 H 15.31164860 16.16739957 -12.71443121 C 15.51632516 13.04886963 -11.40407473 C 15.52473778 14.44781533 -11.42673921 H 16.28282705 12.57291918 -10.78893426 H 16.29677791 14.93328598 -10.82573462 21 Lattice="26.49111696 0.0 0.0 0.0 26.49111696 0.0 0.0 0.0 26.49111696" Properties=species:S:1:pos:R:3 dft_energy_ryd=-343.44222114 molecule_idx=1023 crystal_idx=885 pbc="F F F" H 10.40317419 11.99840754 -12.49165474 H 10.85902941 14.28636164 -12.40039489 N 11.31134916 11.82710327 -12.91066565 N 11.53318240 14.15059763 -13.14829887 H 11.81564382 11.01586786 -12.56202982 H 11.73041530 16.22034442 -13.58690874 C 12.05976624 12.90330053 -13.27351123 C 12.28272927 15.28446999 -13.57037496 H 12.98463757 10.79391272 -14.64937062 N 13.24570320 12.73187541 -13.86666907 C 13.56815236 15.14579286 -13.91063685 C 13.74494284 11.37069807 -14.10628381 H 14.02657506 10.88754806 -13.15773831 H 14.15815060 15.99582731 -14.23994286 O 13.82520934 13.57766311 -11.17758800 C 14.23976912 13.82435103 -13.75386087 H 14.65358351 11.45254869 -14.70952139 H 15.02731950 13.64776705 -14.49642979 S 15.03028491 13.67297767 -12.03814561 O 15.79328575 12.41543415 -12.14915304 O 15.81518220 14.90523681 -11.90890666 9 Lattice="16.60703688 0.0 0.0 0.0 16.60703688 0.0 0.0 0.0 16.60703688" Properties=species:S:1:pos:R:3 dft_energy_ryd=-155.64975671 molecule_idx=1024 crystal_idx=886 pbc="F F F" O 6.45513641 8.45124681 -8.61062160 O 7.50656437 9.00792115 -10.48641486 N 7.46655529 8.69458496 -9.28510637 H 8.19582356 8.50658069 -6.58404869 H 8.36796862 6.93153652 -7.41208000 N 8.68941976 8.66229967 -8.62201256 C 8.76203082 7.95780209 -7.34552930 H 9.44338371 8.55989899 -9.29966067 H 9.82164932 7.93666101 -7.06305788 32 Lattice="36.415945439999994 0.0 0.0 0.0 36.415945439999994 0.0 0.0 0.0 36.415945439999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-400.41771342 molecule_idx=1025 crystal_idx=887 pbc="F F F" H 15.49152351 21.46676304 -19.28382845 S 16.40352132 19.48184759 -18.46172995 C 16.50800128 21.05914260 -19.37450336 H 16.69151839 20.86353143 -20.44252332 H 16.71401905 14.11097987 -17.74287457 H 16.99450884 18.28006302 -16.12629510 S 17.00817281 16.34129602 -18.37455011 H 17.23139377 15.04616402 -16.32673272 H 17.34917605 22.22003741 -17.75310155 H 17.43134618 23.00464653 -19.35181936 C 17.43574508 14.86253708 -17.39310732 C 17.54005979 22.04240504 -18.82136762 H 17.66754300 17.84399527 -20.54079112 C 17.99829947 17.85692057 -16.25844543 H 18.06322969 16.93244748 -15.67210994 C 18.14322811 18.84291979 -18.66305443 C 18.26481971 17.56512229 -17.74500142 H 18.34480411 19.47560812 -20.73593701 C 18.40974613 18.55113279 -20.14960573 H 18.74052352 18.56403529 -15.86724835 C 18.86798641 14.36564117 -17.58667855 C 18.97230135 21.54551394 -19.01494044 H 18.97670996 13.40339877 -17.05622797 H 19.05887104 14.18801454 -18.65494703 H 19.17665671 21.36188106 -20.08131325 S 19.39987280 20.06675692 -18.03349794 H 19.41353036 18.12798561 -20.28174715 H 19.69403426 22.29706382 -18.66517065 H 19.71652640 15.54451507 -15.96551795 C 19.90004465 15.34890417 -17.03354034 S 20.00452011 16.92620166 -17.94632774 H 20.91652508 14.94128675 -17.12422280 14 Lattice="22.57530156 0.0 0.0 0.0 22.57530156 0.0 0.0 0.0 22.57530156" Properties=species:S:1:pos:R:3 dft_energy_ryd=-298.74903887 molecule_idx=1026 crystal_idx=888 pbc="F F F" H 9.26335039 10.10772802 -10.89502396 S 9.63890100 12.40045257 -11.52083417 C 10.06077575 10.62592546 -11.44719614 H 10.11566146 10.20660466 -12.46264471 H 10.48829716 10.50855480 -8.97268433 O 11.33803125 10.82706951 -9.32816346 C 11.41697261 10.47436767 -10.71772545 S 11.60940649 12.76562958 -12.26687888 H 11.75036221 9.42517417 -10.82736778 O 12.05594236 14.07934678 -11.82996375 O 11.66191202 12.40282334 -13.67989875 C 12.45524896 11.40279476 -11.35099640 H 13.06170433 10.89927423 -12.11312505 H 13.08364459 11.87446501 -10.58770787 70 Lattice="51.37590024 0.0 0.0 0.0 51.37590024 0.0 0.0 0.0 51.37590024" Properties=species:S:1:pos:R:3 dft_energy_ryd=-328.27912957 molecule_idx=1027 crystal_idx=889 pbc="F F F" H 15.05805081 23.20547274 30.87763999 C 16.13271769 23.00804634 30.99639000 H 16.25806369 21.94323136 31.24462555 H 16.49154951 23.59143146 31.85834354 H 16.57748675 22.76562781 28.88246905 H 16.73695251 24.42268601 29.46416109 C 16.92628930 23.37086775 29.73575184 C 18.43243383 23.16619822 29.92616947 H 18.63095349 22.10795808 30.17002218 H 18.76353858 23.74695563 30.80448643 H 18.98054692 22.97682241 27.83662260 H 19.05249457 24.62581513 28.46207074 C 19.27473179 23.57643188 28.71544451 H 20.58919552 25.64381190 27.31592927 C 20.77594445 23.40393854 28.96919822 H 20.97495783 22.34818441 29.22238568 H 21.06458284 23.99277335 29.85812929 H 21.32167193 23.28977251 26.88931797 C 21.62246447 25.32419495 27.51585660 C 21.67616247 23.81278227 27.79735086 H 21.95231985 25.85537864 28.42704717 H 22.19686202 25.20873239 25.42909881 H 22.48824957 26.79689769 26.15709773 C 22.54101895 25.71354074 26.34966580 C 23.13249358 23.38643615 28.04485732 H 23.17733497 22.29998220 28.22129940 H 23.48729874 23.87421596 28.97041273 H 23.72926027 23.26808611 25.96424684 C 23.99568309 25.30202848 26.62529194 C 24.05243777 23.78731434 26.88452495 H 24.31302413 25.81204610 27.55442995 H 24.71296449 26.79434908 25.24749884 H 24.73238110 25.15273445 24.59603924 C 24.94093452 25.74700893 25.50361296 H 25.08481254 23.46656740 27.08759541 H 26.28213725 27.90042998 24.27939532 C 26.42606738 25.61999459 25.86337946 H 26.63463451 26.21424371 26.77096552 H 26.65404755 24.57264743 26.11948529 H 27.05398053 25.55493254 23.81255833 C 27.31451334 27.57970228 24.48244617 C 27.37130069 26.06499254 24.74167919 H 27.63773105 28.09888694 25.40273567 H 27.87971579 27.49278167 22.39658095 H 28.18966636 29.06705647 23.14568625 C 28.23448322 27.98060922 23.32212782 C 28.82596349 25.65346286 25.01730619 H 28.87874692 24.57010369 25.20988303 H 29.17015160 26.15824409 25.93787795 H 29.41467132 25.51158885 22.93991390 C 29.69082022 27.55423490 23.56965888 C 29.74448878 26.04280746 23.85108915 H 30.04533378 28.07719730 24.47770588 H 30.30245818 27.37422493 21.50892047 H 30.39202387 29.01883635 22.14460222 C 30.59104639 27.96310600 22.39784840 H 30.77776311 25.72317883 24.05104786 C 32.09228420 27.79064632 22.65162753 H 32.31451504 26.74123404 22.90494556 H 32.38648794 28.39022122 23.53045223 H 32.60346421 27.62004755 20.56254934 H 32.73604908 29.25906830 21.19697085 C 32.93456954 28.20083838 21.44085133 C 34.44072167 27.99616764 21.63124283 H 34.63003382 26.94433704 21.90283284 H 34.78953355 28.60136396 22.48454137 H 34.87549884 27.77553797 19.50870460 H 35.10898866 29.42370918 20.12237801 C 35.23436140 28.35890631 20.37066548 H 36.30901934 28.16147505 20.48939728 15 Lattice="24.60679452 0.0 0.0 0.0 24.60679452 0.0 0.0 0.0 24.60679452" Properties=species:S:1:pos:R:3 dft_energy_ryd=-170.14696567 molecule_idx=1028 crystal_idx=890 pbc="F F F" H 10.38637003 11.35976983 -11.53867898 H 10.67656317 13.27761303 -9.95183582 O 10.97819464 9.89829926 -13.50718348 C 11.23709597 12.03570623 -11.62181784 C 11.40512349 13.10625152 -10.74374461 C 11.93217191 10.67004954 -13.56905554 C 12.17309197 11.81168493 -12.64549208 C 12.50493514 13.96234168 -10.88439173 H 12.62564098 14.80840464 -10.20644756 H 12.63188920 9.78592658 -15.09205358 O 12.90295628 10.55058715 -14.54129566 C 13.28740196 12.65937445 -12.77299975 C 13.44981841 13.73042124 -11.89127832 H 14.01496942 12.47462898 -13.56159416 H 14.31279467 14.38795816 -11.99114810 19 Lattice="29.983889880000003 0.0 0.0 0.0 29.983889880000003 0.0 0.0 0.0 29.983889880000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-280.42971403 molecule_idx=1029 crystal_idx=891 pbc="F F F" H 10.46201377 13.77873853 -13.43377754 S 10.95923970 15.63698969 -14.95599842 C 11.28014597 14.29655947 -13.92435383 C 12.62328829 14.02638603 -13.83356461 C 12.62820325 15.86832513 -15.28948548 H 13.06615995 13.23178157 -13.24023186 H 12.95411648 16.66865238 -15.94430435 C 13.39386502 14.93411136 -14.62079310 N 14.80492690 14.86317871 -14.68690351 H 15.35521959 16.36792026 -16.12559653 N 15.49216650 13.96376323 -13.90543079 C 15.68029108 15.59489014 -15.44007978 N 16.76452952 14.11987676 -14.15670405 C 16.93195468 15.11516748 -15.09676550 H 18.09969266 14.25590362 -17.13748443 H 18.22255021 16.50930730 -16.07178419 C 18.27931118 15.50463303 -15.61548244 O 18.82560476 14.54979073 -16.55789003 H 18.99911613 15.53642019 -14.78576502 26 Lattice="26.355430079999998 0.0 0.0 0.0 26.355430079999998 0.0 0.0 0.0 26.355430079999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-238.45169725 molecule_idx=1030 crystal_idx=892 pbc="F F F" O 10.71627089 13.04349684 -14.80291298 H 10.75102489 13.45137770 -11.38747113 H 11.04513140 11.80266036 -12.02573536 C 11.51596132 12.76015946 -11.76496954 C 11.84999005 13.21141809 -14.37187265 H 11.92406664 15.49097697 -13.17158330 C 12.30737778 13.32427478 -12.92435503 C 12.71094230 14.83475905 -12.77565412 S 12.78826194 12.49512389 -10.43746561 H 12.82610799 15.05286187 -11.70525753 H 13.07008634 14.21256492 -15.89910505 H 13.04644120 10.92784814 -14.26806163 C 13.14501655 13.36161788 -15.20681169 H 13.18875777 10.55138570 -12.53537189 H 13.27835858 12.45660973 -15.81518766 C 13.63456035 11.12332530 -13.36209527 C 13.69720026 12.61343110 -12.98933458 H 14.02961542 15.70969576 -14.34355405 C 14.06335321 14.95741470 -13.54425885 C 14.24616021 13.53656013 -14.12264111 C 14.25329841 12.72981118 -11.55984347 H 14.65532812 10.74617199 -13.52518707 H 14.70948754 13.70560257 -11.35548239 H 14.88409969 15.23170354 -12.86853487 H 14.98039753 11.93797559 -11.33625871 H 15.25938981 13.30785902 -14.47768045 20 Lattice="27.846133560000002 0.0 0.0 0.0 27.846133560000002 0.0 0.0 0.0 27.846133560000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-415.00816226 molecule_idx=1031 crystal_idx=893 pbc="F F F" O 11.15056264 14.36886765 -12.91144929 O 11.56622620 14.19683817 -10.76118806 N 11.91619261 14.08083891 -11.93910464 H 12.11190593 14.61537634 -14.47089611 H 12.63079239 13.60075044 -17.14047001 N 13.11373880 14.44100564 -14.59403200 C 13.25150085 13.64372905 -12.26502073 O 13.45494931 13.32218704 -16.70081802 O 13.51457304 12.54360517 -10.23390711 C 13.77566817 13.85613427 -13.56752568 H 13.88049906 15.34710086 -16.34434834 C 13.88128649 14.37354522 -15.83227760 N 14.04438390 12.98466382 -11.25747390 N 15.01889107 13.51098861 -13.97837641 O 15.28601755 12.85045005 -11.49574990 C 15.29879371 14.02036978 -15.31534211 H 15.67606583 13.18273944 -13.26389972 H 15.76518033 13.24349808 -15.93892152 O 16.07111285 15.22294682 -15.30635868 H 16.99231791 14.99502322 -15.08349866 22 Lattice="39.49292592 0.0 0.0 0.0 39.49292592 0.0 0.0 0.0 39.49292592" Properties=species:S:1:pos:R:3 dft_energy_ryd=-419.99311333 molecule_idx=1032 crystal_idx=894 pbc="F F F" H 13.73195996 18.65726896 20.93509174 H 13.99546908 20.52093980 18.91286985 C 14.62393540 18.91456535 20.37436115 C 14.71135792 19.85018750 19.37397803 C 15.92934376 18.36667763 20.52914871 O 15.98976599 19.92551700 18.89024866 H 16.25773085 17.59765790 21.21972579 C 16.73564189 19.00686537 19.61462804 C 18.16454836 18.88491404 19.35094037 S 18.75037397 19.96598298 17.97726032 O 18.90080220 18.14501616 19.99288812 O 20.58256849 21.33668574 19.99272510 S 20.73353197 19.51513015 17.97739032 C 21.31912450 20.59704232 19.35061881 C 22.74821335 20.47665167 19.61419844 H 23.22481363 21.88547152 21.21952209 O 23.49511739 19.55948623 18.88886961 C 23.55423649 21.11712127 20.52893670 C 24.77402533 19.63688088 19.37157833 C 24.86070795 20.57232646 20.37210918 H 25.49087881 18.96774729 18.90958664 H 25.75217048 20.83158869 20.93300049 12 Lattice="20.968914960000003 0.0 0.0 0.0 20.968914960000003 0.0 0.0 0.0 20.968914960000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.67738507 molecule_idx=1033 crystal_idx=895 pbc="F F F" S 9.51933180 11.34344428 -10.21718710 O 9.22065286 10.13407044 -9.07228153 H 9.71508576 11.29447212 -7.38159529 H 9.94862307 10.32298695 -12.96093816 H 9.56691813 9.50971487 -7.15857783 C 9.93240440 10.30680805 -7.81859915 H 11.32184756 9.46992048 -13.74880097 C 11.03472502 10.33973369 -13.14488712 H 11.01684873 10.19565485 -7.97755994 S 11.42118793 11.38764110 -10.74157478 O 11.76048337 10.19841704 -11.89601959 H 11.31753829 11.27278306 -13.65762542 12 Lattice="20.968914960000003 0.0 0.0 0.0 20.968914960000003 0.0 0.0 0.0 20.968914960000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.67738507 molecule_idx=1034 crystal_idx=895 pbc="F F F" H 9.64506953 9.68982476 -7.30498239 O 9.20212445 10.76419078 -9.06658822 S 9.54141989 9.57496672 -10.22103303 H 9.94575909 10.76695297 -12.98504787 C 9.92788280 10.62287413 -7.81772069 H 9.64076026 11.49268734 -7.21380684 C 11.03020342 10.65579977 -13.14400866 H 11.39568969 11.45289295 -13.80402998 H 11.01398475 10.63962087 -8.00166965 H 11.24752206 9.66813570 -13.58101252 O 11.74195496 10.82853738 -11.89032628 S 11.44327602 9.61916354 -10.74542071 31 Lattice="48.61818612 0.0 0.0 0.0 48.61818612 0.0 0.0 0.0 48.61818612" Properties=species:S:1:pos:R:3 dft_energy_ryd=-415.65206998 molecule_idx=1035 crystal_idx=896 pbc="F F F" H 21.66440155 23.15821229 19.90591175 H 22.07546325 23.58989530 17.49441315 S 22.36834108 23.37581877 23.14120776 C 22.52482708 23.74980588 19.59158418 H 22.62466947 23.15607979 26.40389547 C 22.76011298 23.99265990 18.24071985 H 23.17239884 23.06906859 28.51148512 C 23.38409640 23.71355846 25.86021278 C 23.39205112 23.90285812 24.45688498 C 23.41257292 24.26738043 20.55552119 C 23.41451790 24.16069882 21.98351273 H 23.86221518 22.94431589 30.87471917 C 23.87580684 24.74562537 17.82440191 H 24.04590692 24.91841760 16.76202257 C 24.08436030 23.57387217 28.83002984 C 24.47781942 24.30840337 26.47508777 C 24.48803488 24.65469763 23.99918931 C 24.47534115 23.50214408 30.16673662 C 24.49574473 24.80501551 22.59297976 C 24.53919861 25.02863232 20.11589805 C 24.77393730 25.26610529 18.75797433 C 24.86003518 24.28039742 27.88603480 S 25.51086303 25.12100705 25.30496756 S 25.54749285 25.58070475 21.44450780 H 25.64535119 25.83693715 18.43706388 C 25.64889702 24.13382018 30.60008141 H 25.95845077 24.06382021 31.64266001 C 26.02958537 24.92637286 28.34189269 C 26.41996266 24.85108013 29.67846594 H 26.64893718 25.48837279 27.64046993 H 27.33546081 25.35107600 29.99632166 23 Lattice="28.108669680000002 0.0 0.0 0.0 28.108669680000002 0.0 0.0 0.0 28.108669680000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-255.99272105 molecule_idx=1036 crystal_idx=897 pbc="F F F" S 9.79267254 14.01919778 -15.38127618 S 11.10011834 13.31683425 -12.74253104 C 11.12389286 13.91115990 -14.41014390 N 12.40049357 14.26513682 -14.74269543 H 12.52108529 14.76683334 -15.61963157 C 12.92757003 13.35110194 -12.61512609 H 13.22758281 13.64851478 -11.60404058 H 13.31884448 12.34866037 -12.83694885 H 13.32338588 15.38945748 -13.21923117 C 13.38923103 14.37693022 -13.66567001 H 14.36052669 12.87112036 -15.85000082 H 14.62171391 15.42308062 -15.97465578 H 14.76622215 11.99585135 -14.35568936 C 14.84641967 14.18380278 -14.16535061 C 15.00893339 12.87935634 -14.96295652 H 15.09810628 16.32971069 -14.51148956 C 15.22637060 15.38195042 -15.05602173 H 15.58602383 13.29073355 -12.30506965 H 15.63717197 15.07523975 -12.32953403 C 15.77533121 14.16883390 -12.93881882 H 16.05189674 12.78096382 -15.29603872 H 16.27998979 15.30126865 -15.36008151 H 16.82433033 14.13217428 -13.26491153 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1037 crystal_idx=898 pbc="F F F" O 4.71098800 4.73534529 -5.06514576 H 4.87184059 5.57075858 -5.53838354 H 5.41717141 4.69389614 -4.39647071 26 Lattice="39.06363888 0.0 0.0 0.0 39.06363888 0.0 0.0 0.0 39.06363888" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.59968988 molecule_idx=1038 crystal_idx=898 pbc="F F F" H 15.91856098 16.50374704 18.85929785 C 16.71486736 16.90991311 19.49224555 H 16.28913693 17.30517362 20.42905943 H 17.44814749 16.12222124 19.73197010 O 17.32522442 17.95632103 18.71785744 H 18.57689605 20.79128044 15.51246390 C 18.37760039 18.60731504 19.31864265 H 18.37885474 17.62925912 21.25110534 O 18.50468626 19.79584805 17.27873777 H 19.03867661 21.79630277 16.93185677 C 18.84227318 18.37174705 20.60247023 C 19.12431579 20.80362255 16.46095821 C 19.02189739 19.60440868 18.52968186 C 19.93782815 19.08143859 21.14380080 C 20.11312462 20.31535654 19.04358612 H 20.18636241 20.56785831 16.28483801 O 19.80171610 17.97159672 23.25921725 C 20.36482093 18.79213508 22.52048887 H 21.24595724 19.36408465 22.88522148 H 20.59554649 21.07034272 18.43120869 C 20.57755988 20.05491225 20.34470912 O 21.64883994 20.71845573 20.90013758 H 21.60527239 22.53400602 19.84399397 H 22.70669418 21.27691485 19.17263853 C 22.29964098 21.71608686 20.09854016 H 23.11722686 22.10137956 20.71700016 22 Lattice="29.79110232 0.0 0.0 0.0 29.79110232 0.0 0.0 0.0 29.79110232" Properties=species:S:1:pos:R:3 dft_energy_ryd=-289.60773937 molecule_idx=1039 crystal_idx=899 pbc="F F F" O 11.90656223 17.02879561 -14.54572254 H 12.55619640 14.20869183 -15.25231777 C 13.09101803 17.01504008 -14.25502113 O 13.65543227 18.10186365 -13.61041251 C 13.60055319 14.49535936 -15.10106084 C 14.03171074 15.90117227 -14.56591304 H 14.41711067 12.93337365 -13.49575774 H 14.58976268 14.30109303 -17.26474965 C 14.61728966 13.81454653 -14.11270601 H 14.59856477 17.91513301 -13.42824694 C 14.71518648 14.56623688 -16.20931197 C 15.07337020 15.22231991 -13.57925090 H 15.18987188 11.87344010 -16.36031653 C 15.17126672 15.97399807 -15.67583990 H 15.19879330 15.48746202 -12.52379887 H 15.37144469 16.85518583 -16.29280264 C 15.75685016 13.88739365 -15.22264328 C 16.18799902 15.29319569 -14.68749413 O 16.13324960 11.68668552 -16.17811232 C 16.69756341 12.77351758 -15.53354131 H 17.23236535 15.57985918 -14.53623117 O 17.88194605 12.75974421 -15.24285639 22 Lattice="29.79110232 0.0 0.0 0.0 29.79110232 0.0 0.0 0.0 29.79110232" Properties=species:S:1:pos:R:3 dft_energy_ryd=-289.60773937 molecule_idx=1040 crystal_idx=899 pbc="F F F" H 13.67259024 17.85875783 -15.93420184 O 11.42635750 16.14612830 -14.79277552 H 12.86602043 13.55481266 -14.49819682 C 12.54040410 16.49197183 -15.14878409 C 13.77799546 14.13347786 -14.66909325 O 12.73387547 17.75657013 -15.67650159 C 13.76833097 15.65379507 -15.03935739 H 14.83466027 13.04464380 -16.50797591 C 14.84674660 13.87316347 -15.79340247 H 14.97299699 13.98225229 -12.60828110 C 14.92792231 14.38650644 -13.62541292 C 14.86063126 15.40204776 -16.16315000 H 14.81555807 15.80630219 -17.18026742 C 14.94180552 15.91540058 -13.99514208 H 14.95389550 16.74390792 -13.28058496 C 16.02022157 14.13474853 -14.74920000 O 17.05455936 12.03195259 -14.11201565 C 16.01056264 15.65507836 -15.11946187 C 17.24812598 13.29657466 -14.63977712 H 16.92252798 16.23374413 -15.29035127 O 18.36223654 13.64245723 -14.99580379 H 16.11608281 11.92981398 -13.85437053 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1041 crystal_idx=900 pbc="F F F" H 4.57530141 5.23885960 -5.62819123 O 4.74834947 4.77618197 -4.78930705 H 5.67634911 4.98495846 -4.58250173 31 Lattice="32.25055932 0.0 0.0 0.0 32.25055932 0.0 0.0 0.0 32.25055932" Properties=species:S:1:pos:R:3 dft_energy_ryd=-396.10902286 molecule_idx=1042 crystal_idx=900 pbc="F F F" H 14.21807028 14.21899445 -16.67215379 H 14.45601872 16.35764767 -15.72360124 H 14.45887185 18.72599059 -14.33336371 O 14.96342073 16.44989889 -17.77956945 H 14.75490558 14.04891488 -14.94374815 C 14.93299850 13.75156785 -15.98704235 H 14.93372110 12.66271428 -16.11856106 H 14.32375551 17.15072863 -18.00996350 C 15.16279922 18.91404528 -15.13409065 C 15.30488989 16.63932524 -16.36700111 C 15.63117177 18.06886195 -16.09595505 O 15.76515336 15.43254646 -13.70536573 H 15.72055118 20.95414151 -14.72915720 H 15.87675380 14.61018093 -18.38177437 N 15.82892723 20.12035514 -15.29533184 N 16.31125779 14.25269058 -16.33534263 C 16.49364024 15.75591582 -15.97876437 N 16.58120675 18.78667767 -16.82662858 H 16.45751116 12.94181646 -17.99380277 C 16.58083774 14.01434464 -17.79774574 C 16.71362852 15.92068905 -14.39907187 C 16.72135722 20.08035664 -16.35779485 H 17.10226195 18.45422536 -17.62992178 H 17.05605496 13.50716635 -14.48845524 H 17.40823174 16.05099772 -16.50932940 H 17.31384762 12.42999631 -15.92081780 C 17.32922677 13.46077641 -15.54701107 H 17.61092337 14.32278684 -18.00861709 O 17.77666342 16.49947510 -14.08444557 S 17.69748875 21.29478188 -16.94141106 H 18.31190307 13.91943896 -15.70221081 16 Lattice="26.35908156 0.0 0.0 0.0 26.35908156 0.0 0.0 0.0 26.35908156" Properties=species:S:1:pos:R:3 dft_energy_ryd=-192.45310675 molecule_idx=1043 crystal_idx=901 pbc="F F F" H 11.10570972 13.24171940 -14.16931941 H 11.55432889 10.99164644 -12.89018304 H 12.10704860 12.63814132 -15.52240197 C 12.13076872 13.18222892 -14.56424782 H 12.50892924 14.19533068 -14.74599832 H 12.54795491 10.45435202 -14.26471800 C 12.56993696 11.00697542 -13.31380749 C 13.03981972 12.44026515 -13.58317204 S 13.12828005 13.30525193 -11.96029807 H 13.24164847 10.48604104 -12.61808558 H 14.07427087 12.44269145 -13.95509553 C 14.22199884 14.66655535 -12.41905585 H 14.27274985 15.21477950 -10.40888366 N 14.48855432 15.49861126 -11.35888702 O 14.66237970 14.84715154 -13.55636624 H 15.18245302 16.22509038 -11.50631178 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1044 crystal_idx=902 pbc="F F F" H 4.52389156 4.50370502 -5.39882208 O 4.95193245 4.89887844 -4.61884655 H 5.52417599 5.59741655 -4.98233138 15 Lattice="23.16064968 0.0 0.0 0.0 23.16064968 0.0 0.0 0.0 23.16064968" Properties=species:S:1:pos:R:3 dft_energy_ryd=-227.42533823 molecule_idx=1045 crystal_idx=902 pbc="F F F" O 9.67265671 11.86861781 -13.89434141 O 9.98839214 9.67062949 -13.43430341 C 10.21908817 10.85517241 -13.19610955 H 10.03090264 12.74116084 -13.48618650 O 10.88320822 13.62993904 -12.46720963 C 11.14787929 11.28198364 -12.08572660 C 11.41540056 12.69112103 -11.79736069 H 11.56216404 9.24650556 -11.54327727 C 11.74876302 10.30108805 -11.34132471 C 12.32845988 12.94568551 -10.69647106 H 12.55730963 13.97849006 -10.43786713 N 12.60273031 10.61023221 -10.32179730 C 12.89105833 11.91847850 -9.99931557 H 13.03212157 9.85936763 -9.78963802 H 13.57974107 12.06140377 -9.16894678 17 Lattice="23.906133720000003 0.0 0.0 0.0 23.906133720000003 0.0 0.0 0.0 23.906133720000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-239.79453738 molecule_idx=1046 crystal_idx=903 pbc="F F F" H 10.13992001 11.65367586 -12.99918685 H 10.21990856 13.26128183 -13.75207361 O 11.11652222 11.89115762 -15.72789290 C 10.82609423 12.42473058 -13.38187200 H 11.17693820 13.18843306 -10.16161291 H 11.39489446 12.14663964 -8.79220581 C 11.57277549 11.82434134 -14.59419586 N 11.79122237 12.56384992 -9.63027857 N 11.63751153 12.91628077 -12.24679643 C 12.46629576 11.71362952 -10.47646757 H 12.25906169 13.65025478 -12.60468442 O 12.74652387 11.20069569 -14.31794819 N 12.52090534 11.86015417 -11.77838860 H 13.56828518 10.85543166 -8.99073264 N 13.12577794 10.64998300 -9.88384304 H 12.89238775 11.24578275 -13.31281721 H 13.72116434 10.12986690 -10.52519231 16 Lattice="26.98067988 0.0 0.0 0.0 26.98067988 0.0 0.0 0.0 26.98067988" Properties=species:S:1:pos:R:3 dft_energy_ryd=-261.01453745 molecule_idx=1047 crystal_idx=904 pbc="F F F" S 11.36190858 12.38510682 -11.33907038 O 11.80512847 14.96859049 -12.58777712 H 12.35368801 9.91684788 -11.71397897 H 11.43894669 14.21652966 -12.00510388 C 12.61083388 12.09930507 -12.41921074 S 13.19300179 10.43963619 -12.64017498 C 12.85386849 14.48086097 -13.27659952 H 13.18430645 16.43174258 -14.10163512 C 13.54530623 15.40386980 -14.09004125 C 13.28623182 13.10822582 -13.22523664 C 14.65056223 15.01534425 -14.82885858 C 14.42784372 12.76200729 -14.00222285 H 15.17596081 15.74945974 -15.44066409 C 15.10352740 13.68095453 -14.78433233 H 14.79900013 11.73709552 -13.96376033 H 15.98064561 13.37518372 -15.35209343 17 Lattice="26.18645652 0.0 0.0 0.0 26.18645652 0.0 0.0 0.0 26.18645652" Properties=species:S:1:pos:R:3 dft_energy_ryd=-111.80919281 molecule_idx=1048 crystal_idx=905 pbc="F F F" H 10.33435147 11.21478785 -13.81041315 H 10.95804788 13.78944565 -13.62996700 C 11.31097967 11.62597361 -13.55820612 C 11.61720504 12.94020799 -13.46983868 C 12.51027529 10.82514852 -13.26159772 H 12.54977551 9.73643630 -13.26433126 H 12.84434256 13.59990735 -10.86478698 C 13.08164669 13.09929824 -13.09283390 C 13.29450476 13.89011244 -11.81058840 C 13.54384159 11.65267319 -12.98707832 C 13.89018279 13.90032403 -14.10228764 H 13.96194408 13.61563961 -15.14885728 C 14.09662331 14.94993264 -12.06056667 C 14.46807443 14.95535060 -13.48422464 H 14.42429944 15.69024487 -11.33208131 H 14.56648297 11.38399029 -12.73397884 H 15.11317775 15.69628208 -13.95411726 18 Lattice="26.91241308 0.0 0.0 0.0 26.91241308 0.0 0.0 0.0 26.91241308" Properties=species:S:1:pos:R:3 dft_energy_ryd=-401.49583205 molecule_idx=1049 crystal_idx=906 pbc="F F F" O 12.18805508 10.79002508 -14.15174233 O 12.22833300 13.82817347 -16.17249355 H 12.98616078 14.27696722 -10.03248365 H 13.09966465 16.33696164 -11.40956865 C 13.11519653 14.19698356 -11.11163841 H 13.18911161 12.02213264 -11.10397145 C 13.17657688 15.36245722 -11.89137341 C 13.22536325 12.93278248 -11.70093889 C 13.33790400 15.29016629 -13.27880709 H 13.38569014 16.18885844 -13.89325509 C 13.39895700 12.86793930 -13.08356482 C 13.44769582 14.02612943 -13.85982646 S 13.51457069 11.34593949 -14.01638222 S 13.55837183 13.72246367 -15.61814768 N 13.99671513 12.06156043 -15.50700627 O 14.63459597 10.53782402 -13.57165576 O 14.68795679 14.41096789 -16.21294963 H 15.01983130 11.99241824 -15.57494503 6 Lattice="16.77638088 0.0 0.0 0.0 16.77638088 0.0 0.0 0.0 16.77638088" Properties=species:S:1:pos:R:3 dft_energy_ryd=-54.49985213 molecule_idx=1050 crystal_idx=906 pbc="F F F" H 7.20501145 7.75792660 -8.17325875 H 7.60902113 9.48848038 -8.36360332 C 8.00930740 8.50209663 -8.09120769 H 8.35441066 8.53618118 -7.04858337 C 9.11860918 8.15049091 -8.96899218 N 10.01277270 7.87395682 -9.66348721 10 Lattice="15.45518016 0.0 0.0 0.0 15.45518016 0.0 0.0 0.0 15.45518016" Properties=species:S:1:pos:R:3 dft_energy_ryd=-106.64455317 molecule_idx=1051 crystal_idx=907 pbc="F F F" H 5.98942750 9.34606157 -7.20760422 C 6.76608079 8.61072283 -7.43553154 H 7.47146774 5.48056025 -6.82915099 N 6.60467005 7.37390207 -6.92825206 C 7.57714799 6.49263755 -7.22901187 C 7.87255836 8.95706694 -8.22069716 N 8.84503414 8.07580323 -8.52145991 H 7.97823957 9.96914799 -8.62055504 C 8.68362356 6.83898368 -8.01417586 H 9.46028369 6.10364728 -8.24209475 11 Lattice="20.454003359999998 0.0 0.0 0.0 20.454003359999998 0.0 0.0 0.0 20.454003359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-205.53808358 molecule_idx=1052 crystal_idx=907 pbc="F F F" H 8.65261416 10.36689552 -10.69341003 H 9.38547967 10.90747157 -9.16038822 C 9.57780001 10.37362991 -10.10204941 O 9.78211438 7.99718154 -10.57593883 C 10.00667915 8.94345357 -9.83931018 O 10.16818249 12.40091399 -11.17300845 C 10.63867380 11.14641378 -10.87217443 O 10.67927252 8.83827682 -8.64984701 H 10.88927239 12.85759007 -11.65789745 H 10.94987442 7.89796244 -8.56604996 O 11.74745893 10.74763279 -11.18734800 31 Lattice="39.65618412 0.0 0.0 0.0 39.65618412 0.0 0.0 0.0 39.65618412" Properties=species:S:1:pos:R:3 dft_energy_ryd=-419.84543389 molecule_idx=1053 crystal_idx=908 pbc="F F F" H 15.68882935 22.75678699 -20.17748898 N 16.42214258 22.10239577 -20.41738341 S 16.67275233 21.54738306 -17.76931872 H 16.87439622 22.13722411 -21.33637583 C 17.17967164 21.51071509 -19.44816683 H 17.88880529 20.82816962 -15.24522837 C 18.03261390 20.55005143 -17.28307323 N 18.18675244 20.18138612 -15.97014688 C 18.31689190 20.72830225 -19.62926960 O 18.37866187 21.06070659 -21.99868564 C 18.70407118 20.39266306 -20.99577461 C 18.84401912 20.22085823 -18.36404073 H 19.00530408 18.86859805 -23.12645803 H 19.06860346 19.67383230 -15.81804363 O 19.39700931 19.22073669 -21.10193275 H 19.90189843 16.76881747 -22.04283598 C 19.86772647 18.89963436 -22.44526422 C 20.16688154 19.67130806 -18.08284594 O 20.48317081 19.10228094 -17.01810309 H 20.53063097 19.71175502 -22.78124520 C 20.58776458 17.56581377 -22.36012496 H 20.99375878 17.30315500 -23.34716614 O 21.07224731 19.91459536 -19.07482096 H 21.42073367 17.61177383 -21.64478009 H 22.23358617 18.19331900 -18.88068846 C 22.37767435 19.28423321 -18.91761397 H 22.73546335 19.39752847 -21.05061113 H 22.82087104 19.59740115 -17.96168904 C 23.20967068 19.71570564 -20.11211846 H 23.31812831 20.80847378 -20.13330391 H 24.21090128 19.26602781 -20.05703368 31 Lattice="39.65618412 0.0 0.0 0.0 39.65618412 0.0 0.0 0.0 39.65618412" Properties=species:S:1:pos:R:3 dft_energy_ryd=-419.84543389 molecule_idx=1054 crystal_idx=908 pbc="F F F" H 15.68882935 16.89428606 -20.17748898 N 16.42214258 17.54867728 -20.41738341 S 16.67275233 18.10368999 -17.76931872 H 16.87439622 17.51384894 -21.33637583 C 17.17967164 18.14035796 -19.44816683 H 17.88880529 18.82290343 -15.24522837 C 18.03261390 19.10102162 -17.28307323 N 18.18675244 19.46968693 -15.97014688 C 18.31689190 18.92277080 -19.62926960 O 18.37866187 18.59036646 -21.99868564 C 18.70407118 19.25840999 -20.99577461 C 18.84401912 19.43021482 -18.36404073 H 19.00530408 20.78247500 -23.12645803 H 19.06860346 19.97724075 -15.81804363 O 19.39700931 20.43033636 -21.10193275 C 19.86772647 20.75143869 -22.44526422 H 19.90189843 22.88225558 -22.04283598 C 20.16688154 19.97976499 -18.08284594 O 20.48317081 20.54879211 -17.01810309 H 20.53063097 19.93931803 -22.78124520 C 20.58776458 22.08525928 -22.36012496 H 20.99375878 22.34791805 -23.34716614 O 21.07224731 19.73647769 -19.07482096 H 21.42073367 22.03929922 -21.64478009 H 22.23358617 21.45775405 -18.88068846 C 22.37767435 20.36683984 -18.91761397 H 22.73546335 20.25354458 -21.05061113 H 22.82087104 20.05367190 -17.96168904 C 23.20967068 19.93536741 -20.11211846 H 23.31812831 18.84259927 -20.13330391 H 24.21090128 20.38504524 -20.05703368 16 Lattice="25.3748754 0.0 0.0 0.0 25.3748754 0.0 0.0 0.0 25.3748754" Properties=species:S:1:pos:R:3 dft_energy_ryd=-127.6119973 molecule_idx=1055 crystal_idx=909 pbc="F F F" H 10.05380056 12.85624088 -13.11825055 H 10.10551240 12.39480356 -10.66691256 C 11.00237760 12.72152479 -12.59578661 C 11.04021644 12.46866862 -11.22411576 H 11.81709178 13.19989754 -15.32894500 C 12.22822728 12.80162939 -13.26929526 H 12.25840800 12.11417384 -9.46970674 C 12.26859483 12.30735057 -10.54225326 N 12.50701600 13.03910043 -14.60588624 C 13.48208542 12.63772821 -12.60344416 C 13.48444736 12.39114549 -11.21615881 C 13.88206511 13.03042601 -14.79874937 H 14.29958892 13.20601146 -15.78547095 H 14.42640385 12.27229448 -10.67969079 C 14.50923843 12.78561706 -13.59761205 H 15.58086084 12.71932257 -13.44365679 19 Lattice="28.86743664 0.0 0.0 0.0 28.86743664 0.0 0.0 0.0 28.86743664" Properties=species:S:1:pos:R:3 dft_energy_ryd=-447.45839215 molecule_idx=1056 crystal_idx=909 pbc="F F F" O 10.69068794 14.78996216 -14.64150810 O 11.49720893 14.99458278 -16.68398203 N 11.61995803 14.82562576 -15.46191246 H 12.32425455 14.32692831 -12.90342597 C 12.99600115 14.64408656 -14.93626222 C 13.18021914 14.39344229 -13.57319239 O 13.72899406 13.29900505 -11.08489826 H 13.90879577 14.88288386 -16.87731649 C 14.06639428 14.70295880 -15.81614341 C 14.46480434 14.22495966 -13.08379063 N 14.60901215 13.98920349 -11.62046416 C 15.35422279 14.51159849 -15.31686395 C 15.60828966 14.26733535 -13.92905520 O 15.56672767 14.52251559 -11.05053856 O 16.23416147 14.79627723 -17.45646180 N 16.46510401 14.55705280 -16.27242125 O 16.82498613 14.04615424 -13.44073943 H 17.44447170 14.09783394 -14.24305163 O 17.63289786 14.34478526 -15.82516383 16 Lattice="28.1272446 0.0 0.0 0.0 28.1272446 0.0 0.0 0.0 28.1272446" Properties=species:S:1:pos:R:3 dft_energy_ryd=-275.74100869 molecule_idx=1057 crystal_idx=910 pbc="F F F" O 10.99302110 13.52254521 -11.99588663 H 11.29399577 11.09801563 -12.75440065 C 11.87003745 13.04812811 -12.72110848 N 11.99632689 11.74713843 -13.08926336 H 12.76727863 14.89817060 -12.97563858 H 12.75743383 11.46918052 -13.71405372 N 12.87901928 13.92027438 -13.24924180 C 13.92916875 13.61923089 -14.07778556 O 14.20744580 12.49898137 -14.52322231 O 14.44277201 16.01248800 -14.02363336 C 14.75637456 14.88930000 -14.40866272 O 15.83176834 14.58355407 -15.15491207 H 16.09109784 16.42994811 -16.12533770 C 16.66757491 15.72641024 -15.51159811 H 17.01110350 16.23533666 -14.60266957 H 17.50420875 15.29992509 -16.07121273 22 Lattice="30.3871932 0.0 0.0 0.0 30.3871932 0.0 0.0 0.0 30.3871932" Properties=species:S:1:pos:R:3 dft_energy_ryd=-192.01976174 molecule_idx=1058 crystal_idx=911 pbc="F F F" H 12.97289888 14.89005103 -15.99650607 H 12.96900911 16.99757412 -14.79014002 O 13.65218578 14.33276151 -18.56352426 H 13.64591257 13.35913420 -18.59075383 H 14.11119703 17.43651260 -16.07379065 H 13.83029164 13.32170888 -15.99412886 C 14.02448572 17.23722666 -14.99404695 C 13.95267314 14.40652444 -16.11587262 C 14.53434696 14.73407238 -17.50111348 H 14.27467500 18.16111213 -14.45957838 H 14.65331955 15.82180853 -17.60368386 C 14.94020139 16.13622932 -14.56517713 N 14.84208406 14.86311427 -15.06209794 H 15.53096276 14.26981551 -17.59289681 N 15.79758686 14.02663442 -14.56607540 C 16.00696703 16.11207595 -13.67483262 H 16.36239021 16.94473898 -13.07704406 C 16.50924085 14.78630506 -13.71170894 H 17.63593552 13.11078396 -12.99665914 C 17.67217482 14.20715907 -12.96492210 H 17.66853063 14.53202826 -11.91493603 H 18.62868294 14.52838104 -13.40626311 14 Lattice="24.61108104 0.0 0.0 0.0 24.61108104 0.0 0.0 0.0 24.61108104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-283.273728 molecule_idx=1059 crystal_idx=912 pbc="F F F" H 10.42885637 11.10390523 -13.01389579 S 10.50849027 12.68615520 -15.41762906 C 11.28127528 11.49713029 -12.45768211 H 11.06754231 10.19535550 -10.75734776 C 11.64271473 11.00132673 -11.21267889 C 11.69924750 13.10790032 -14.34826659 C 12.02170122 12.54465559 -13.04444084 C 12.75980205 11.53346804 -10.53614692 S 12.76997790 14.41886092 -14.78781637 C 13.13110098 13.07813899 -12.34684087 H 13.04653577 11.13240246 -9.56389857 C 13.50808442 12.56687977 -11.09187501 S 14.00474884 14.39795198 -13.09658136 H 14.37028591 12.97623255 -10.56526348 26 Lattice="25.29607752 0.0 0.0 0.0 25.29607752 0.0 0.0 0.0 25.29607752" Properties=species:S:1:pos:R:3 dft_energy_ryd=-247.49793061 molecule_idx=1060 crystal_idx=913 pbc="F F F" N 9.74110621 14.49363360 -12.54540496 H 10.26746809 11.24835699 -13.90138764 H 10.33192493 11.19411477 -11.48191012 C 10.52173407 13.62931769 -12.61449700 C 11.25272558 11.72567338 -13.97659489 H 11.26911605 12.35085176 -14.87583910 C 11.34000004 11.62734297 -11.46783396 H 11.46236039 12.16790595 -10.52112832 C 11.52130999 12.55174169 -12.69657912 H 12.01988595 10.94807063 -14.07787283 H 12.06517513 10.80401393 -11.52011292 H 12.30341422 14.90073589 -13.97023734 H 12.41264722 14.88860652 -11.40573979 C 12.96399658 13.24493233 -12.72102606 H 13.08690007 13.57295660 -14.88719865 C 13.10825258 14.15387424 -13.95947320 C 13.17453238 14.09951577 -11.45340512 H 13.10266893 13.51188537 -10.52777481 C 14.01401018 12.16727740 -12.79240623 H 14.07185190 14.67784611 -13.91754337 H 14.16334071 14.57531990 -11.48758535 H 14.55315946 11.78557440 -10.73839802 N 14.49516152 11.58700734 -13.89350665 N 14.64276227 11.59414694 -11.73271790 N 15.41505239 10.66428964 -13.47768761 N 15.52010009 10.65566491 -12.17679584 25 Lattice="37.13920308 0.0 0.0 0.0 37.13920308 0.0 0.0 0.0 37.13920308" Properties=species:S:1:pos:R:3 dft_energy_ryd=-337.20476606 molecule_idx=1061 crystal_idx=914 pbc="F F F" H 14.75889727 20.98855324 -17.25101897 C 15.73976210 21.25929858 -16.82067804 H 15.69686359 22.20097242 -16.25685660 O 16.18360816 20.19598303 -15.93987466 O 16.70954482 21.39074249 -17.89196107 C 17.18162503 19.54034195 -16.64693361 C 17.49572017 20.24963139 -17.80643106 H 17.62484879 17.85187631 -15.37264554 C 17.86482022 18.39106275 -16.28730783 H 18.16786123 18.06107954 -20.66471046 H 18.36705815 16.50370258 -21.39952916 C 18.51144337 19.85424913 -18.66151193 N 18.78934513 17.30655952 -20.94215537 H 18.78859086 20.43283786 -19.54032279 C 18.89858425 17.97370260 -17.14661035 C 19.22502645 18.68725130 -18.30677813 H 19.46272649 17.07293621 -16.90264134 C 19.85116669 17.05050418 -20.11066717 O 19.98150474 14.99818744 -20.99419582 C 20.33771950 18.16117461 -19.19577308 H 20.54398348 14.21885420 -20.83748038 N 20.54584553 15.94930137 -20.07217474 O 20.87125674 19.26425667 -19.96599055 H 21.12132360 17.71525211 -18.56187459 H 21.48080889 18.88162372 -20.62381200 25 Lattice="37.13920308 0.0 0.0 0.0 37.13920308 0.0 0.0 0.0 37.13920308" Properties=species:S:1:pos:R:3 dft_energy_ryd=-337.20476606 molecule_idx=1062 crystal_idx=914 pbc="F F F" H 14.75889727 16.14744158 19.88497585 C 15.73976210 15.87669624 20.31531678 H 15.69686359 14.93502240 20.87913822 O 16.18360816 16.94001179 21.19612016 O 16.70954482 15.74525233 19.24403375 C 17.18162503 17.59565287 20.48906121 C 17.49572017 16.88636343 19.32956376 H 17.62484879 19.28411851 21.76334928 C 17.86482022 18.74493207 20.84868699 H 18.16786123 19.07491528 16.47128436 H 18.36705815 20.63229224 15.73646566 C 18.51144337 17.28174569 18.47448289 N 18.78934513 19.82943530 16.19383945 H 18.78859086 16.70315696 17.59567203 C 18.89858425 19.16229222 19.98938447 C 19.22502645 18.44874352 18.82921669 H 19.46272649 20.06305861 20.23335348 C 19.85116669 20.08549064 17.02532765 O 19.98150474 22.13780738 16.14179900 C 20.33771950 18.97482021 17.94022174 H 20.54398348 22.91714062 16.29851444 N 20.54584553 21.18669345 17.06382008 O 20.87125674 17.87173815 17.17000427 H 21.12132360 19.42074271 18.57412023 H 21.48080889 18.25437110 16.51218282 24 Lattice="30.44678112 0.0 0.0 0.0 30.44678112 0.0 0.0 0.0 30.44678112" Properties=species:S:1:pos:R:3 dft_energy_ryd=-357.01946985 molecule_idx=1063 crystal_idx=915 pbc="F F F" O 12.11417045 13.34206380 -16.48892794 H 12.72809308 14.97028529 -14.30925172 H 12.50644252 16.18884435 -15.62349355 C 13.17284179 15.42404512 -15.20377502 S 13.32560537 14.15438059 -16.47729121 O 13.79808446 14.80057473 -17.69614650 H 14.19567178 12.53325045 -14.99308256 O 14.37283724 17.02403531 -13.94663278 C 14.66110169 13.14606297 -15.77506761 C 14.55144364 15.99788610 -14.88327798 H 15.00933856 12.51163864 -16.59970741 H 15.30705553 18.58332127 -13.01787775 H 15.05621057 16.36529656 -15.79763585 O 15.38692621 14.97474276 -14.27269400 C 15.59023639 17.75119956 -13.67211084 C 15.82767982 13.95170108 -15.17986977 H 16.02909719 18.14385165 -14.60677050 H 16.32024959 17.10532761 -13.16228161 H 16.43292435 13.29024840 -14.53166091 O 16.61683900 14.44417499 -16.24585865 H 17.64735740 15.95603151 -15.20221389 C 17.84455111 15.04436794 -15.78852995 H 18.41857844 15.29523839 -16.68769959 H 18.41633498 14.33110203 -15.16781354 24 Lattice="30.44678112 0.0 0.0 0.0 30.44678112 0.0 0.0 0.0 30.44678112" Properties=species:S:1:pos:R:3 dft_energy_ryd=-357.01946985 molecule_idx=1064 crystal_idx=915 pbc="F F F" O 12.11417045 17.10207546 -16.48892794 H 12.72809308 15.47385397 -14.30925172 H 12.50644252 14.25529491 -15.62349355 C 13.17284179 15.02009414 -15.20377502 S 13.32560537 16.28975867 -16.47729121 O 13.79808446 15.64356453 -17.69614650 H 14.19567178 17.91088881 -14.99308256 O 14.37283724 13.42010395 -13.94663278 C 14.66110169 17.29807629 -15.77506761 C 14.55144364 14.44625316 -14.88327798 H 15.00933856 17.93250062 -16.59970741 H 15.30705553 11.86081799 -13.01787775 H 15.05621057 14.07884270 -15.79763585 O 15.38692621 15.46939650 -14.27269400 C 15.59023639 12.69293970 -13.67211084 C 15.82767982 16.49243818 -15.17986977 H 16.02909719 12.30028761 -14.60677050 H 16.32024959 13.33881165 -13.16228161 H 16.43292435 17.15389086 -14.53166091 O 16.61683900 15.99996427 -16.24585865 H 17.64735740 14.48810775 -15.20221389 C 17.84455111 15.39977132 -15.78852995 H 18.41857844 15.14890087 -16.68769959 H 18.41633498 16.11303723 -15.16781354 23 Lattice="27.85042008 0.0 0.0 0.0 27.85042008 0.0 0.0 0.0 27.85042008" Properties=species:S:1:pos:R:3 dft_energy_ryd=-233.50102611 molecule_idx=1065 crystal_idx=916 pbc="F F F" H 10.60718506 16.80443391 -13.43981267 O 10.96316104 15.90378657 -13.32568763 H 11.65931019 13.88876190 -12.54104970 H 11.96140974 13.03372695 -14.04553678 N 12.23605516 16.03528148 -13.94072976 C 12.44875830 13.64033880 -13.26125638 C 12.92435232 14.93754868 -13.87641389 H 13.03426139 12.11712289 -11.86760167 C 13.54110443 12.79421593 -12.57176416 H 13.72969532 11.36448436 -14.17553392 H 13.86065180 13.33136427 -15.80202459 H 14.18512832 13.45042942 -11.96457287 C 14.26774633 14.98367737 -14.50207494 C 14.40302163 11.94226306 -13.51837428 C 14.72593790 13.78260914 -15.29256863 H 14.96417827 11.20771673 -12.91933173 N 14.97186395 16.05055210 -14.28188520 C 15.39665794 12.72215525 -14.38868046 H 15.43432452 14.12160234 -16.05836144 H 15.94603408 12.01373235 -15.02745996 H 16.14300224 13.22243660 -13.75304114 O 16.22557982 16.00141557 -14.94947859 H 16.59485469 16.87461869 -14.72103403 25 Lattice="28.813458240000003 0.0 0.0 0.0 28.813458240000003 0.0 0.0 0.0 28.813458240000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-326.96338015 molecule_idx=1066 crystal_idx=917 pbc="F F F" H 11.96797727 14.58749360 -15.13819710 S 12.12777814 12.48546002 -16.33400668 S 12.16339216 13.40729883 -18.18405901 C 12.80788878 13.94235154 -15.42969259 H 12.95699197 15.25054523 -13.12724733 H 13.21549237 12.62426751 -13.67528195 H 13.49792297 15.80467290 -16.40219658 C 13.65142218 13.47463084 -14.21560415 C 13.84805715 14.77004977 -16.28833665 C 13.89539566 14.71366864 -13.31970324 H 14.08093236 14.75736485 -11.11042402 S 14.11336659 14.06420031 -17.97408557 H 14.50731531 16.54805788 -14.48191107 C 14.63341505 14.38699640 -11.98882266 H 14.74264776 13.29744498 -11.84639635 C 14.90734513 15.56652631 -14.18085333 C 15.04112261 13.25157165 -14.84890215 H 15.04101251 12.46747095 -15.61581117 C 15.13990557 14.67265582 -15.43928583 H 15.82146552 13.05271964 -14.10253173 C 15.97734111 15.06020631 -12.12548426 H 16.05891313 14.91520172 -15.98758133 C 16.11714023 15.69933493 -13.29407403 H 16.73913706 15.01483691 -11.34595284 H 17.00795162 16.24630271 -13.60488858 16 Lattice="25.95614868 0.0 0.0 0.0 25.95614868 0.0 0.0 0.0 25.95614868" Properties=species:S:1:pos:R:3 dft_energy_ryd=-211.49619416 molecule_idx=1067 crystal_idx=918 pbc="F F F" H 10.14450503 14.86715962 -11.48496794 H 10.57660029 15.42060324 -13.14763143 C 10.96387465 15.08827414 -12.17519797 H 11.63270300 15.85638031 -11.76707698 O 11.68199264 13.82939852 -12.32855678 H 12.41949977 10.71101671 -12.27385496 C 12.85405631 13.93581149 -13.02825139 H 12.96082849 11.42528252 -15.15505048 C 13.29335145 11.15380840 -12.74692868 O 13.30387227 14.98263978 -13.48164405 C 13.46298019 11.58439371 -14.21019122 C 13.48104693 12.62126897 -13.18460250 C 14.82348792 11.01453751 -12.62555454 C 14.82388963 12.09621861 -13.72496867 O 15.62464382 10.36430624 -11.99568792 H 15.56633311 12.66256559 -14.28349994 12 Lattice="19.57293828 0.0 0.0 0.0 19.57293828 0.0 0.0 0.0 19.57293828" Properties=species:S:1:pos:R:3 dft_energy_ryd=-112.39144948 molecule_idx=1068 crystal_idx=919 pbc="F F F" H 8.43739033 9.67691505 -9.22422582 H 8.69887340 7.64469658 -10.72938635 H 8.86959148 9.15646313 -11.65927921 C 9.31830091 8.54149830 -10.86827396 C 9.42829048 9.33557103 -9.56556085 H 9.77221078 11.21295399 -7.79383057 H 9.83281769 8.70440767 -8.75624083 H 10.31458652 8.23928381 -11.21502962 N 10.32484197 11.40901186 -8.62071311 C 10.35214419 10.54927291 -9.69421975 H 10.98052314 12.18360894 -8.60593329 O 11.07771263 10.75360023 -10.67459012 15 Lattice="27.73844136 0.0 0.0 0.0 27.73844136 0.0 0.0 0.0 27.73844136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.03579565 molecule_idx=1069 crystal_idx=920 pbc="F F F" H 11.14154133 13.20802900 -11.95201195 H 11.48983596 14.91388690 -11.58293749 C 11.94715462 13.92855888 -11.74085197 H 12.28749785 15.74436074 -13.99003082 H 12.42803607 13.61963293 -10.80258263 C 12.92686105 13.98838347 -12.87473258 C 12.98219451 14.90905664 -13.91015304 C 14.01746520 14.64073839 -14.83715368 S 14.15940364 12.79287057 -13.04073003 H 14.23937434 15.23580624 -15.72055729 C 14.75084953 13.51264865 -14.50279648 C 15.88835517 12.90333302 -15.18760625 O 16.23857826 13.59292349 -16.33271398 O 16.48666007 11.89257418 -14.81771804 H 17.00884572 13.10985021 -16.70007715 26 Lattice="40.619857319999994 0.0 0.0 0.0 40.619857319999994 0.0 0.0 0.0 40.619857319999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-372.14140025 molecule_idx=1070 crystal_idx=921 pbc="F F F" O 16.47074589 23.68495095 -23.37745764 H 16.65633498 22.62159716 -21.22852638 N 17.54080772 23.14243445 -23.69581097 C 17.59159979 22.10762584 -21.43816200 H 17.76625500 21.11779228 -19.51900419 O 18.10023479 23.26826991 -24.79680425 C 18.20264639 22.27419811 -22.68299982 C 18.20596656 21.28042970 -20.50195403 C 19.41156399 21.65846531 -23.01268228 C 19.41836491 20.64013247 -20.81174465 O 19.47829118 19.46020596 -18.70959700 H 19.84660407 21.82590904 -23.99544643 C 20.02441278 20.84101133 -22.06426473 C 20.00873986 19.75305807 -19.76957387 H 20.97014502 20.35361637 -22.29052591 O 21.24026783 19.23976509 -20.16911266 C 21.99270612 18.61691141 -19.16539097 H 22.17858731 16.81281462 -20.26053863 O 22.12458120 20.69926552 -18.02925635 C 22.36788845 19.49266950 -17.99947574 C 22.44548524 17.37296189 -19.36551112 H 22.54158700 17.93041061 -16.50534135 H 23.10913526 16.90887340 -18.63912128 C 23.07714425 18.83157393 -16.83494708 H 23.15118641 19.55182697 -16.01400776 H 24.09120143 18.52571349 -17.13522654 9 Lattice="18.468286199999998 0.0 0.0 0.0 18.468286199999998 0.0 0.0 0.0 18.468286199999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-173.81838321 molecule_idx=1071 crystal_idx=922 pbc="F F F" H 7.68723438 8.36767142 -9.92125477 O 7.99642144 10.65655057 -8.38204808 H 8.43746942 11.36835770 -7.87627285 C 8.68795509 8.68007307 -9.63391468 C 8.98322172 9.83735907 -8.85448390 C 9.86100591 8.04179004 -9.96575106 H 9.98731532 7.13308467 -10.54883176 N 10.26175137 10.09559017 -8.59849979 S 11.18708458 8.90898251 -9.30840242 70 Lattice="59.03929836 0.0 0.0 0.0 59.03929836 0.0 0.0 0.0 59.03929836" Properties=species:S:1:pos:R:3 dft_energy_ryd=-511.47917274 molecule_idx=1072 crystal_idx=923 pbc="T T T" H 24.21214867 32.25800682 28.59623330 H 24.22166080 30.51797764 26.78048947 C 25.05408947 31.57072249 28.50449794 C 25.07046631 30.60193711 27.46003238 H 26.06445188 32.38733433 30.18846370 C 26.09352127 31.64245699 29.39754366 H 25.96483779 32.22776568 34.05442700 C 26.16254308 29.78788856 27.29702496 H 26.44789811 30.59081804 32.24602022 H 26.17991149 29.06757965 26.48234457 C 26.76353135 32.42840189 33.33853473 C 27.03547424 31.50605034 32.32703343 C 27.22727609 30.75931480 29.31177526 C 27.29494014 29.85976834 28.18192156 H 27.31731493 34.32310937 34.22838063 C 27.51687091 33.60396808 33.43360368 C 28.06660670 31.73476958 31.39791040 C 28.26857422 30.77849743 30.26739148 H 27.99973730 26.42230002 27.44122592 C 28.17116206 27.00413030 26.53605287 C 28.45695655 29.09410878 27.95290941 C 28.47278745 28.36888310 26.64452031 C 28.11264647 26.38760421 25.28304915 H 27.89175211 25.32144733 25.21712775 C 28.66916408 29.11322035 25.46896256 H 28.87229755 30.18181871 25.54980576 C 28.60889850 28.50055611 24.21555602 C 28.33587577 27.13160432 24.11922316 H 28.77285284 29.09196830 23.31376905 H 28.88432218 29.30877256 33.29771951 H 28.29419255 26.64792868 23.14282400 H 29.05427903 30.33083102 35.55441087 C 28.53238869 33.85061075 32.50360011 C 28.80013407 32.92573741 31.49040920 C 29.41967907 29.93379914 30.11583177 C 29.54331757 29.10947292 28.88615801 C 29.60662982 30.10430074 33.48245909 H 29.12208311 34.76571683 32.56886110 C 29.70512979 30.68152377 34.75220143 H 29.59669108 33.11580752 30.77079428 C 30.42800315 30.54098301 32.43402974 C 30.45266446 29.84867925 31.10892177 H 30.59972432 25.69809362 28.76114858 C 30.63542918 31.69748629 34.99617959 C 30.74364554 28.35706850 28.67523469 H 30.71287946 32.14487541 35.98746224 C 30.92287902 26.04102072 27.77747302 C 30.99018905 27.42347161 27.53092254 C 31.27613515 25.11864276 26.79057973 H 31.21906147 24.04962180 27.00116449 C 31.44775135 27.86231217 26.28108168 H 31.52016112 28.93173196 26.08454658 C 31.36560134 31.55714123 32.69343736 C 31.46893765 32.13392524 33.95976696 C 31.60706904 29.06334295 30.88577248 C 31.71205185 25.56763446 25.53949215 C 31.78597605 28.37745225 29.62648921 C 31.79650139 26.94164939 25.28870414 H 31.98919704 24.85181189 24.76482216 H 32.13994145 27.30084368 24.31769953 H 32.02513425 31.88003749 31.88679271 H 32.20346704 32.92018895 34.13964718 H 32.45888577 29.30919125 32.88323189 C 32.61830963 28.88396075 31.89573229 C 33.03557790 27.70434529 29.38715526 H 33.20877873 27.25222362 28.41340008 C 33.77191594 28.18549347 31.64360417 C 34.00385555 27.62390875 30.35540618 H 34.51599683 28.06383079 32.43165183 H 34.94591948 27.11725662 30.14408532 17 Lattice="29.5714314 0.0 0.0 0.0 29.5714314 0.0 0.0 0.0 29.5714314" Properties=species:S:1:pos:R:3 dft_energy_ryd=-356.54788745 molecule_idx=1073 crystal_idx=924 pbc="F F F" S 11.27058914 16.01427505 -11.70866449 C 12.47329223 15.47473810 -12.69005156 H 12.80294680 17.16137081 -13.85089408 N 13.09645410 16.19927593 -13.69372022 S 13.20690299 13.85934753 -12.66050455 C 14.08367549 15.56857036 -14.42471190 C 14.29022478 14.23705410 -13.98520379 H 14.66399795 17.12715990 -15.82394934 C 14.82865613 16.10562690 -15.48344637 C 15.24229415 13.42833223 -14.59714384 H 15.43056826 12.40307103 -14.28679812 C 15.78570226 15.30099186 -16.09549905 C 15.97691978 13.98633237 -15.64935234 H 16.39214221 15.67032016 -16.91900492 N 16.99816755 13.15086719 -16.31605206 O 17.08683062 11.96123270 -15.96468657 O 17.70637749 13.68717568 -17.18605881 8 Lattice="17.197888680000002 0.0 0.0 0.0 17.197888680000002 0.0 0.0 0.0 17.197888680000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-235.3070147 molecule_idx=1074 crystal_idx=925 pbc="F F F" S 7.08772885 8.59636890 -11.40568070 C 7.86602116 8.59635460 -9.95571548 S 8.33771180 10.04899363 -9.07525226 S 8.33774733 7.14372798 -9.07528504 C 9.07386200 9.27330870 -7.70901554 C 9.07387994 7.91941424 -7.70903748 H 9.49693548 9.89388246 -6.92042083 H 9.49697904 7.29881512 -6.92045824 26 Lattice="37.9605744 0.0 0.0 0.0 37.9605744 0.0 0.0 0.0 37.9605744" Properties=species:S:1:pos:R:3 dft_energy_ryd=-445.24473258 molecule_idx=1075 crystal_idx=926 pbc="F F F" H 15.36592011 14.91734740 -17.89549222 O 15.66188926 16.40464295 -16.32505311 O 15.74964046 15.18171923 -18.75581736 H 15.73146999 16.92359660 -15.50390763 C 16.27347664 17.09917986 -17.36166898 C 16.30878178 16.43116682 -18.60267758 H 16.82230224 18.87124364 -16.25744104 C 16.84038689 18.36398291 -17.22425009 C 16.95180111 17.03032651 -19.68607559 H 17.01533417 16.48723941 -20.62918529 C 17.43025201 18.99646321 -18.33135412 C 17.50487767 18.31392895 -19.55929185 S 18.00240433 20.66632654 -18.16807098 S 18.26858858 19.07114460 -20.97137197 C 19.55536582 20.57527682 -19.01972625 C 19.67404433 19.85369664 -20.22200429 H 20.58028566 21.81283356 -17.55783537 C 20.66094272 21.26010531 -18.49364717 C 20.91971158 19.79903861 -20.87017040 H 21.03485579 19.21020466 -21.78297164 C 21.87865109 21.25614444 -19.17282580 C 22.00618341 20.50691971 -20.35975727 O 22.93748421 21.97007887 -18.65689629 O 23.26497718 20.52469566 -20.94812372 H 23.24005345 20.00035328 -21.76857106 H 23.70109401 21.85311813 -19.25658726 20 Lattice="35.1290898 0.0 0.0 0.0 35.1290898 0.0 0.0 0.0 35.1290898" Properties=species:S:1:pos:R:3 dft_energy_ryd=-354.56975139 molecule_idx=1076 crystal_idx=927 pbc="F F F" H 13.26273875 15.73624994 -14.53940688 N 14.06147158 15.46978322 -15.10796369 H 14.59908451 14.68280726 -14.75398035 O 14.28356641 17.69748117 -15.70791953 C 14.71452211 16.55172116 -15.69233087 N 15.92176813 16.15463377 -16.32330118 H 16.11811874 15.15324814 -16.44505374 N 16.70533587 17.07023295 -16.91013582 C 17.75753014 16.64210651 -17.54261551 H 18.02204406 15.57368607 -17.61490678 O 18.41314022 21.52316673 -18.61219904 O 18.37688443 18.89234799 -18.22179080 C 18.64586165 17.54145114 -18.22141975 N 19.33401734 20.88434483 -19.14899670 C 19.36909759 19.46310288 -18.97165973 C 19.79504137 17.28406793 -18.95986819 O 20.25534839 21.36422191 -19.84570899 C 20.25993181 18.52895985 -19.44581679 H 20.23987595 16.30965127 -19.13252959 H 21.12506423 18.73717848 -20.06283927 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1077 crystal_idx=928 pbc="F F F" H 4.55888622 4.63480234 -4.44861224 H 5.20866170 5.11803671 -5.75800702 O 5.23245209 5.24716096 -4.79338075 36 Lattice="33.06647988 0.0 0.0 0.0 33.06647988 0.0 0.0 0.0 33.06647988" Properties=species:S:1:pos:R:3 dft_energy_ryd=-306.77364641 molecule_idx=1078 crystal_idx=928 pbc="F F F" H 12.89511531 15.52394675 -18.95671904 H 13.16921987 16.04122689 -16.51407797 H 13.59093449 17.81059732 -18.32416367 H 13.59989438 14.33663132 -16.82061008 C 13.88857703 15.37709403 -17.02412518 C 13.89457137 15.68354495 -18.52599507 C 14.34297201 17.13472891 -18.75633253 H 14.42847959 17.36214220 -19.82819611 H 14.47887402 15.86832176 -14.55976347 H 14.57285604 14.98284233 -19.04177151 N 15.24034583 15.32526288 -14.98320146 C 15.26916472 15.62336287 -16.42376023 N 15.66657941 17.03361801 -16.66984333 C 15.68996326 17.43691325 -18.09159320 H 15.87582907 18.52308652 -18.07548999 H 15.98860995 14.90961859 -16.87154539 H 16.12968298 17.75926078 -14.27335485 N 16.43508080 15.71421736 -14.28413755 H 16.64399414 15.85968685 -19.06492900 N 16.79251657 16.85666501 -18.88836303 C 16.90076495 17.06890605 -14.65144981 N 16.97144989 17.33519835 -16.10345392 H 17.14456887 15.00428032 -14.48307688 H 17.93310695 15.52756198 -16.78213441 N 18.07405794 16.98293554 -18.24874775 C 18.06275971 16.62705940 -16.82142431 H 18.18687606 17.07611007 -12.93193268 H 18.33595646 17.97192919 -18.33571079 C 18.25182030 17.35824800 -13.99199253 H 18.42945716 18.44243622 -14.04722619 H 19.29402952 15.53304407 -14.58330873 C 19.40323658 16.62538206 -14.69787657 C 19.40451519 16.98437592 -16.18825371 H 19.56903106 18.06929996 -16.30646249 H 20.20004706 16.45847708 -16.73410013 H 20.36454044 16.89146613 -14.23435552 23 Lattice="28.3759686 0.0 0.0 0.0 28.3759686 0.0 0.0 0.0 28.3759686" Properties=species:S:1:pos:R:3 dft_energy_ryd=-251.61320337 molecule_idx=1079 crystal_idx=929 pbc="F F F" S 10.42938353 13.85407006 -13.46640445 H 11.96025999 15.77257333 -14.61886403 C 12.03022635 14.25597375 -13.32744331 N 12.61692217 15.29474517 -14.00538661 O 12.84098724 13.56416030 -12.47566540 H 12.86731920 12.77732401 -16.01547079 C 13.79733163 13.13460834 -15.57801156 H 13.90019003 15.06481536 -11.50341947 C 14.02824998 15.32483583 -14.40652388 H 14.07209009 15.08335006 -16.65171095 C 14.11887024 14.18908156 -12.13557171 H 14.31245915 16.37962579 -14.52634888 C 14.35866700 14.53838579 -15.74438402 H 14.35702304 11.53906317 -14.20060170 H 14.64005780 13.43161406 -11.53678056 C 14.54963290 12.50874080 -14.65489922 C 14.92866836 14.61223539 -13.35362620 H 15.70533847 15.30786568 -13.00328923 C 15.62588034 13.48255832 -14.19783406 C 15.86674767 14.27170880 -15.51091705 H 16.31076817 13.65541215 -16.30299110 H 16.46152134 15.18644350 -15.36508664 H 16.50269954 13.05210315 -13.70006364 24 Lattice="32.17752972 0.0 0.0 0.0 32.17752972 0.0 0.0 0.0 32.17752972" Properties=species:S:1:pos:R:3 dft_energy_ryd=-235.13977172 molecule_idx=1080 crystal_idx=930 pbc="F F F" H 12.61863881 15.72815900 -12.82419944 O 12.54009592 15.90876698 -15.34470794 N 13.46862069 16.07747630 -13.25481792 C 13.49112220 16.21154688 -14.61113849 H 13.59184027 17.66137397 -16.83020215 H 14.24950068 16.36505344 -12.67250729 H 14.44382331 15.36950052 -16.87732505 C 14.62933614 17.51977357 -16.52820217 C 14.78354771 16.75645283 -15.20835029 C 15.17363693 16.13263032 -16.60037122 H 15.31170618 18.35422713 -16.68650628 C 15.83016405 17.12717592 -14.30342963 H 16.13407104 13.72118031 -17.23408250 C 16.58629853 15.81314661 -16.94085990 N 16.63707223 17.40102704 -13.50207558 C 16.91474763 14.48387753 -17.25923086 H 17.36992378 17.82090203 -16.71536398 C 17.59843383 16.78603811 -16.97064047 C 18.22219045 14.13720693 -17.60998945 H 18.46262626 13.10263381 -17.85545157 C 18.90483730 16.44124375 -17.32668202 C 19.22062121 15.11689345 -17.64990014 H 19.67616646 17.21086257 -17.35627231 H 20.23838178 14.85025445 -17.93509696 26 Lattice="44.21111436 0.0 0.0 0.0 44.21111436 0.0 0.0 0.0 44.21111436" Properties=species:S:1:pos:R:3 dft_energy_ryd=-436.0732273 molecule_idx=1081 crystal_idx=931 pbc="F F F" H 20.48344579 19.88714857 -23.85602964 O 20.67899144 18.73001639 -26.47646708 O 20.90771175 23.53406785 -21.68119317 H 20.91063985 24.86078229 -18.87630782 H 21.15821988 20.99715799 -25.06092717 O 21.45270200 20.96283369 -21.97850457 C 21.41731092 20.31256182 -24.24141048 H 21.59648894 25.69288166 -20.25741611 C 21.72353171 23.05806133 -20.92122287 C 21.74022119 18.46542708 -25.92867641 C 21.85939451 25.05974197 -19.39843398 H 22.09242199 16.99694383 -27.08026273 O 22.11282127 21.71281407 -20.90350791 C 22.12813135 21.13864755 -23.19006464 O 22.22456106 27.05484994 -18.14262190 C 22.34951602 19.20854091 -24.75927392 O 22.54507676 17.42393709 -26.32103404 C 22.53043771 23.76309043 -19.85257324 H 22.58368085 18.47749199 -23.97093455 C 22.75944091 25.83092179 -18.45880373 H 22.86304987 27.47821345 -17.52884211 H 22.72609669 23.09231029 -19.00670696 O 23.11728230 21.82438611 -23.33982810 H 23.31176532 19.63238945 -25.08399551 H 23.51580640 23.98290245 -20.29198041 O 23.83196039 25.44258689 -18.01368771 39 Lattice="34.359209639999996 0.0 0.0 0.0 34.359209639999996 0.0 0.0 0.0 34.359209639999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-391.56971444 molecule_idx=1082 crystal_idx=932 pbc="F F F" H 13.59899333 17.91129133 -19.72629782 H 13.62393841 16.22060159 -20.32165823 O 14.00651124 17.90213101 -17.20145682 C 14.24433480 17.08431187 -20.04392341 H 14.85921403 17.37589490 -20.90321054 C 14.90811005 17.17086490 -17.61128239 N 15.12108532 16.75125852 -18.93237814 H 15.19135345 18.40427911 -14.91969987 H 15.72278942 16.90438321 -14.11959759 H 15.83886654 19.92472297 -16.99950856 N 15.92384557 16.55851584 -16.85285134 C 16.06623623 17.79401376 -14.66293791 C 16.37285384 16.14096994 -19.07499835 H 16.74496440 18.36349358 -14.01522543 C 16.80122104 17.38970725 -15.91721912 N 16.83322305 15.91299393 -17.76341828 H 16.84409610 14.57735562 -15.58068208 O 16.93897966 15.84430506 -20.12781558 C 16.92011874 19.89056978 -16.78594346 H 17.05900609 20.34061735 -15.79045312 C 17.40552463 18.48031494 -16.80724449 H 17.44564372 20.50862666 -17.52547810 H 17.49992831 15.24623028 -14.05526867 C 17.70862341 15.06871188 -15.11812093 C 18.00901461 16.40174885 -15.80400742 C 18.22696309 16.37252068 -17.34679063 C 18.26929916 17.87042604 -17.65975142 H 18.57612226 14.39711047 -15.18811770 H 18.76601311 17.90922666 -19.74695054 H 18.82244239 19.50495674 -18.94632921 C 19.02755395 18.43495108 -18.81476497 H 19.14689256 14.43932983 -17.59791216 O 19.17415347 17.40163828 -13.92747332 C 19.18731445 17.08548289 -15.11062643 H 19.26133414 15.50234870 -19.01965449 C 19.29894403 15.47616666 -17.92379369 H 20.09699506 17.26210678 -15.73697959 H 20.11341614 18.30875789 -18.67364765 H 20.29128733 15.81427049 -17.59373775 10 Lattice="18.59333616 0.0 0.0 0.0 18.59333616 0.0 0.0 0.0 18.59333616" Properties=species:S:1:pos:R:3 dft_energy_ryd=-168.20611081 molecule_idx=1083 crystal_idx=933 pbc="F F F" H 7.81322056 10.08556805 -7.97237041 H 8.40861078 8.05598646 -9.96125943 N 8.49059572 9.32100751 -8.06079458 H 8.70968755 8.95556228 -7.13077247 N 9.15096576 8.46453609 -10.52465765 H 9.35925177 8.13522256 -11.45837325 N 9.67184875 9.77068713 -8.68923729 C 9.95313672 9.42147832 -9.99391323 H 10.17266593 10.59186209 -8.34916675 S 11.22085570 10.14892870 -10.81029414 23 Lattice="27.448333920000003 0.0 0.0 0.0 27.448333920000003 0.0 0.0 0.0 27.448333920000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.6645691 molecule_idx=1084 crystal_idx=934 pbc="F F F" H 11.72290810 13.71385609 -15.60511303 H 11.78293761 14.34487479 -13.10962977 O 11.95573645 13.33409196 -14.73712355 O 12.23068008 14.51330920 -12.24928690 H 13.14519524 12.12280914 -12.83014193 H 13.15153839 11.01313545 -15.24001816 C 13.41222174 13.09673335 -14.73755988 H 13.42635643 12.07335797 -16.64680168 C 13.61504025 14.19240133 -12.45078695 H 13.71223375 13.25561841 -10.51397783 C 13.71970733 11.87726730 -15.60379282 C 13.78561708 12.89816424 -13.26688861 N 14.12666590 14.24387444 -15.25450554 H 14.07301277 14.99640176 -10.50071977 C 14.22306351 14.06053262 -11.05693295 H 14.27505010 14.33058764 -16.25686982 N 14.31077846 15.27054366 -13.17500195 C 14.47062855 15.36561132 -14.52783258 H 14.47499391 16.14096163 -12.67445303 H 14.79318284 11.64749013 -15.57854506 H 14.83277973 12.57071611 -13.21663853 H 15.29604035 13.83999957 -11.11924712 S 15.09260173 16.72663214 -15.27710292 18 Lattice="32.567920560000005 0.0 0.0 0.0 32.567920560000005 0.0 0.0 0.0 32.567920560000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-402.62538894 molecule_idx=1085 crystal_idx=935 pbc="F F F" S 14.49841419 21.35823104 -18.85628038 H 14.85820097 16.47705692 -17.48824326 N 15.01625869 18.91123607 -17.78918890 C 15.23172592 20.26352224 -17.86471253 H 15.58272197 12.98066268 -15.12599676 N 15.52594317 16.87433528 -16.82831200 C 15.71819955 18.24214205 -16.91028737 O 15.72506414 14.76906420 -16.07967372 C 16.33145993 13.78053536 -15.16871316 H 16.43603299 14.24952419 -14.18191484 C 16.15068965 16.04598878 -15.90751198 S 16.46687580 20.86900808 -16.72890267 S 16.89360821 19.01611131 -15.84555934 O 16.95862116 16.44984106 -15.07023523 C 17.66455639 13.29042324 -15.70950093 H 17.53972772 12.81686761 -16.69238494 H 18.08368433 12.54533726 -15.01765429 H 18.37826347 14.12016086 -15.79497593 30 Lattice="32.490551520000004 0.0 0.0 0.0 32.490551520000004 0.0 0.0 0.0 32.490551520000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-302.83786559 molecule_idx=1086 crystal_idx=936 pbc="F F F" H 12.31968809 15.40977383 -13.97582447 O 12.84184610 17.11208562 -14.96809147 C 13.24482045 15.87648808 -14.33900980 H 13.29036211 14.65548120 -16.13103125 H 13.59013324 18.70878781 -15.99009260 H 13.90619356 16.09924207 -13.47948577 C 13.97483295 14.95262057 -15.31453257 H 13.98380220 16.64052505 -17.35195695 C 13.97972995 17.79260899 -15.52653337 H 14.32880797 14.04322829 -14.81505894 C 14.69535180 16.90453647 -16.54579720 H 14.68924321 18.06124474 -14.71764649 N 15.12711631 15.67684361 -15.86207226 H 15.54737431 17.41789012 -17.00354198 C 16.24390853 14.92890023 -16.24391966 O 16.24390140 13.68532995 -16.24388809 H 16.94041530 17.41789098 -15.48426022 N 17.36068090 15.67683122 -16.62570763 H 17.79856006 18.06124744 -17.77016365 C 17.79245268 16.90454085 -15.94202004 H 18.15899548 14.04323660 -17.67272660 C 18.50807749 17.79262572 -16.96127487 H 18.50398492 16.64054088 -15.13585325 C 18.51297202 14.95263857 -17.17327353 H 18.58163601 16.09925459 -19.00831532 H 18.89765646 18.70879792 -16.49770381 H 19.19743365 14.65550220 -16.35678771 C 19.24299235 15.87647849 -18.14878950 O 19.64593924 17.11207814 -17.51971049 H 20.16812144 15.40978009 -18.51196081 18 Lattice="27.176378040000003 0.0 0.0 0.0 27.176378040000003 0.0 0.0 0.0 27.176378040000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-271.57340715 molecule_idx=1087 crystal_idx=937 pbc="F F F" H 10.66702309 11.87536028 -15.34320185 N 11.31267032 12.01332019 -14.57311297 H 11.40386842 11.31703416 -13.83779702 O 12.30568741 13.82046885 -15.60390437 C 12.23839411 13.00898024 -14.66818581 O 12.69914924 16.12447684 -13.50075039 C 13.23423942 13.04860959 -13.53217025 N 13.36986765 11.94275540 -12.77874242 C 13.71117502 15.54234087 -13.90935122 C 14.04904320 14.18415875 -13.32258474 C 14.35383680 11.94107120 -11.86341963 H 14.44909571 11.05592490 -11.23140377 H 14.39760572 16.96291447 -15.21231818 N 14.62046670 16.07583410 -14.76956682 N 15.08068207 14.14893139 -12.45777751 C 15.23492620 13.01912818 -11.74355439 H 15.35733319 15.50186230 -15.16405253 H 16.08155167 12.98344423 -11.05472211 25 Lattice="33.3504486 0.0 0.0 0.0 33.3504486 0.0 0.0 0.0 33.3504486" Properties=species:S:1:pos:R:3 dft_energy_ryd=-313.39815556 molecule_idx=1088 crystal_idx=938 pbc="F F F" H 14.14786690 14.95145579 -17.99511809 H 14.54064173 16.64913095 -17.58816194 H 14.52509579 16.13198602 -19.28842101 C 14.76552958 15.81771596 -18.26497214 H 15.48498497 19.02157777 -16.02287268 H 15.53678242 16.22189139 -15.66593887 H 16.03066715 13.45949727 -19.02319563 C 16.24087188 15.42171198 -18.19238079 H 16.21299129 19.89468427 -14.53625580 C 16.27086115 19.09390805 -15.27142412 C 16.56953399 15.88204341 -15.86420815 O 16.59577676 14.88612414 -16.90051480 H 16.39198359 14.72962569 -20.23102586 C 16.61746846 14.36546916 -19.22114988 H 16.97858830 15.40234878 -14.96531184 O 16.88750068 17.60914604 -17.52775034 O 17.11360383 16.53219029 -18.51242688 C 17.29898474 18.22647089 -15.26987282 C 17.41291740 17.10255246 -16.26805238 H 17.68546180 14.13069124 -19.14100683 H 18.46211136 16.80278026 -16.40819456 O 18.30038668 19.39254476 -13.42865887 C 18.39532808 18.30364150 -14.26378075 H 19.07120780 19.33001446 -12.82557109 O 19.30742038 17.48536433 -14.16830069 13 Lattice="19.43889192 0.0 0.0 0.0 19.43889192 0.0 0.0 0.0 19.43889192" Properties=species:S:1:pos:R:3 dft_energy_ryd=-154.02682913 molecule_idx=1089 crystal_idx=939 pbc="F F F" H 7.76419124 9.27814711 -9.86386870 H 8.50814545 11.50896687 -9.51510201 N 8.66321391 8.83526243 -10.06238448 H 9.93535737 7.92942283 -9.02538834 H 8.56448095 8.28623717 -10.91867398 H 9.38044598 10.66054639 -8.20145080 C 9.45443272 11.02049097 -9.23873105 C 9.73981031 9.84502752 -10.18420693 H 9.86993462 10.21815650 -11.21260273 H 10.26210477 11.75953361 -9.29826040 C 11.08098312 9.20649238 -9.76033345 O 10.92724577 8.07854520 -9.01515829 O 12.16935579 9.69287290 -10.02354078 35 Lattice="40.2207876 0.0 0.0 0.0 40.2207876 0.0 0.0 0.0 40.2207876" Properties=species:S:1:pos:R:3 dft_energy_ryd=-303.48017188 molecule_idx=1090 crystal_idx=940 pbc="F F F" H 15.37966224 19.62649112 -19.68288101 H 15.62567275 19.94297065 -21.76203481 C 16.42559971 19.63950809 -19.35354925 H 16.50978324 20.36607185 -18.52953624 H 16.68419496 18.63850089 -18.95519544 C 16.71885183 19.86755133 -21.81623002 H 16.98448895 18.89557394 -22.27786699 H 17.07822171 20.67086148 -22.47643970 N 17.26746295 20.02768201 -20.47702587 H 18.55143643 19.98920876 -18.14849335 C 18.65045573 20.09370219 -20.30501819 H 19.13717050 20.16435688 -22.43342843 C 19.20643910 20.09796111 -19.00524981 H 19.39694559 20.65878053 -16.32426586 C 19.51959075 20.17894200 -21.41643371 H 19.86072720 18.94120022 -16.46108611 C 20.25574288 19.97293306 -16.38641851 C 20.59518017 20.25570376 -18.80174067 H 20.72269935 18.98232597 -23.78961903 H 20.82637787 20.06037322 -15.45533979 C 20.90453636 20.29222047 -21.22186991 N 21.11433398 20.32474079 -17.50781998 C 21.44413653 20.34464120 -19.92901373 C 21.56467772 19.63208131 -23.56970679 C 21.80985314 20.31494468 -22.38992759 H 22.52263437 20.40408267 -19.81391197 C 22.55328827 20.20260354 -17.31552379 H 22.78080603 20.31198320 -16.24864472 S 22.82227468 19.84879322 -24.72040653 H 22.95025291 19.22961902 -17.66378123 C 23.05864639 21.01805301 -22.44966864 H 23.08490943 20.99862012 -17.85720272 H 23.43284851 21.63959560 -21.63774829 C 23.71159469 20.86449012 -23.65000271 H 24.65135866 21.30568761 -23.96977423 11 Lattice="17.487996120000002 0.0 0.0 0.0 17.487996120000002 0.0 0.0 0.0 17.487996120000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-100.93794353 molecule_idx=1091 crystal_idx=941 pbc="F F F" H 7.03618454 8.99752395 -8.78108076 C 7.96814055 8.99624767 -8.20043501 H 7.94942450 8.11537778 -7.52808586 O 7.97111658 10.21969048 -7.44121502 H 8.80225013 10.24850803 -6.93311632 N 9.06995284 7.61618115 -9.88719409 H 9.11895084 9.71435458 -9.87486260 H 9.16512844 6.82939483 -9.23981463 C 9.16181283 8.88765343 -9.15108647 H 9.82824218 7.53725576 -10.56715482 H 10.10049616 9.00951195 -8.56765398 21 Lattice="31.4037864 0.0 0.0 0.0 31.4037864 0.0 0.0 0.0 31.4037864" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.99073452 molecule_idx=1092 crystal_idx=942 pbc="F F F" H 13.47434915 16.82908410 -13.14063993 H 13.55366809 14.69440422 -18.75389035 C 14.42156363 16.28252946 -13.13638700 C 14.49720000 15.19947075 -18.53081863 H 14.73775088 16.53514300 -15.26012512 H 14.81038088 14.15005321 -16.66116139 N 14.83053881 15.81830073 -11.93943791 N 14.92231892 16.08882212 -19.45217288 C 15.12588001 16.11917416 -14.33234841 C 15.19178785 14.89549360 -17.35760333 C 15.99917630 15.14531963 -11.93225642 C 16.08624389 16.71388689 -19.19513948 C 16.34071721 15.41884346 -14.30199847 H 16.32493501 14.76312330 -10.96113192 C 16.39730787 15.56608015 -17.10205803 H 16.41843479 17.43658422 -19.94499719 C 16.78102051 14.91454607 -13.06593072 C 16.85296083 16.49759127 -18.04401265 S 17.41514490 15.19751813 -15.69194042 H 17.71040210 14.34985063 -12.98539577 H 17.77611717 17.05207971 -17.87845290 15 Lattice="24.65712144 0.0 0.0 0.0 24.65712144 0.0 0.0 0.0 24.65712144" Properties=species:S:1:pos:R:3 dft_energy_ryd=-282.26839011 molecule_idx=1093 crystal_idx=943 pbc="F F F" H 10.37578027 14.43473094 -12.32982566 S 10.67049353 13.25566646 -14.49823622 C 10.92460878 13.65902016 -12.85656442 H 11.78372592 13.70664701 -9.23716496 O 11.51188047 13.75705934 -10.16956467 N 11.78062279 12.04623007 -14.56218190 C 11.90585784 12.83794106 -12.33824940 C 12.39223566 12.89164735 -10.91877776 C 12.35989427 11.93396673 -13.35549018 H 12.41601758 11.87367324 -10.49704256 O 13.56354204 10.03055228 -14.14972236 C 13.41022652 10.91219458 -13.11761573 H 13.43071557 13.26872945 -10.89921903 H 14.27659867 9.41774266 -13.86735499 O 14.07853912 10.85493757 -12.08372917 12 Lattice="21.84601104 0.0 0.0 0.0 21.84601104 0.0 0.0 0.0 21.84601104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.54303163 molecule_idx=1094 crystal_idx=944 pbc="F F F" N 8.39375951 10.80341622 -12.55039433 N 8.55541004 9.52153518 -12.07124656 C 9.41735420 11.49393060 -12.07846465 H 9.64675077 12.54033393 -12.24273448 N 9.61984585 9.41069084 -11.33878251 N 10.19382648 10.66276025 -11.32425549 C 11.37029114 10.95490894 -10.62972316 N 11.90812335 12.20948470 -10.60575829 N 12.07088288 10.05017502 -9.93637049 N 13.00015516 12.11027858 -9.86819662 N 13.06078782 10.82943394 -9.49326236 H 13.81612792 10.46636683 -8.91412615 22 Lattice="39.541083119999996 0.0 0.0 0.0 39.541083119999996 0.0 0.0 0.0 39.541083119999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-498.17335065 molecule_idx=1095 crystal_idx=945 pbc="F F F" H 16.85793776 15.68225905 -17.32174623 S 17.73123998 16.94352424 -19.90637788 H 17.85064324 17.10865726 -16.89945348 C 17.88592464 16.06490636 -17.23844939 S 18.24296225 20.01315807 -20.05637880 H 18.43149575 15.46765084 -16.49291450 C 18.58960489 15.96992679 -18.58805989 H 18.63802732 14.93502402 -18.95386027 C 18.68578477 18.37964219 -19.58286515 S 19.40576621 22.79369476 -21.39803715 C 19.87021314 18.21303777 -18.94097897 C 19.88715582 20.62675730 -19.78461117 S 20.33521944 16.57605521 -18.51155224 C 20.37757183 21.75428979 -20.36667829 H 20.55888193 24.27818575 -22.88989388 S 20.82514199 19.65601092 -18.63163308 C 20.86478541 23.38202193 -22.33292618 H 21.19488064 22.60271206 -23.03332231 H 21.71852969 24.62954590 -20.76665755 C 21.94873436 23.70041678 -21.30529444 S 22.03884169 22.31876393 -20.09849426 H 22.93806193 23.78116369 -21.77721964 41 Lattice="42.77396592 0.0 0.0 0.0 42.77396592 0.0 0.0 0.0 42.77396592" Properties=species:S:1:pos:R:3 dft_energy_ryd=-316.44745149 molecule_idx=1096 crystal_idx=946 pbc="F F F" N 18.04663524 21.89784039 20.77846094 N 18.69725293 21.43025937 19.75616800 N 18.88860092 22.30614697 21.77650301 H 19.87849860 21.10798836 17.41085455 N 20.03380419 21.54206215 20.06625019 H 20.08526407 22.13202581 25.92246334 H 20.13231749 19.07517017 19.02679406 C 20.12587782 22.07350177 21.31599670 H 20.16155100 20.78764535 23.83141796 H 20.36402424 23.24558110 23.59195537 C 20.87347658 21.44503171 17.73877405 H 20.90091725 20.59470598 26.24259280 H 20.88032684 22.54356248 17.68966585 C 20.99577668 21.54913540 25.70287569 C 21.07639619 20.99665003 19.19442634 H 21.04900831 18.90185167 16.57653709 C 21.12266251 19.46283222 19.31476167 C 21.06895927 21.29451646 24.19016793 H 21.29279566 19.17949288 20.36485864 C 21.24611098 22.61119365 23.41655407 N 21.30233824 22.38460169 21.95771611 H 21.59683537 24.30751597 25.59563764 H 21.79305744 21.15377196 15.79581629 C 21.96522194 20.84674166 16.83754228 H 21.93578069 20.64435346 23.96785625 H 22.03051849 21.41968992 19.55409833 C 22.00325294 19.31423237 16.94599452 H 22.14270580 22.54701773 27.26338758 H 22.19582354 17.77503792 18.47932440 C 22.20774295 18.87199622 18.40298921 C 22.23292711 22.32072001 26.19042817 H 22.10541572 21.83010299 21.66459374 C 22.43701656 23.62122291 25.39372342 C 22.50116685 23.35631918 23.87940352 H 22.59936822 24.29766592 23.31878967 H 22.80140233 18.90694216 16.30790883 H 22.94855446 21.25511322 17.13117566 H 23.12546876 21.68167287 26.07225063 H 23.20206325 19.20675868 18.74826537 H 23.35345306 24.13233844 25.72489621 H 23.39037126 22.73973240 23.65086554 20 Lattice="25.70673672 0.0 0.0 0.0 25.70673672 0.0 0.0 0.0 25.70673672" Properties=species:S:1:pos:R:3 dft_energy_ryd=-303.73202148 molecule_idx=1097 crystal_idx=947 pbc="F F F" H 10.32816816 13.91652844 -13.13053543 O 10.81547050 12.45835747 -14.62038943 H 10.87890868 12.01113755 -11.58530562 C 11.16747263 13.59880544 -13.76775191 H 11.53115072 14.45385758 -14.36328804 H 11.55676503 10.71935459 -13.62932379 C 11.90367476 12.40887421 -11.60009340 O 11.90583495 13.55568663 -10.72654954 C 11.91601894 11.66707210 -14.06262905 C 12.26464632 12.77835875 -13.04249528 H 12.58523310 11.62562269 -11.23009112 H 12.69777973 11.46051106 -14.81219637 H 12.81655685 13.68911777 -10.41077615 C 13.64770145 13.39710106 -13.15585894 H 13.72046791 14.31284780 -12.55038976 H 13.89874206 13.63491209 -14.19985916 O 14.58284262 12.39395735 -12.65281099 N 15.95584674 12.88539566 -12.53441258 O 16.15339333 14.05744293 -12.81439386 O 16.71858562 12.02031901 -12.15610980 39 Lattice="39.78901332 0.0 0.0 0.0 39.78901332 0.0 0.0 0.0 39.78901332" Properties=species:S:1:pos:R:3 dft_energy_ryd=-646.99179745 molecule_idx=1098 crystal_idx=948 pbc="F F F" H 17.98306560 17.72702556 -19.83303876 H 18.31225338 19.02381109 -21.88460716 O 18.19528320 22.46541204 -18.73715459 H 18.32544590 20.08531071 -20.45981771 H 18.36431365 19.60649644 -18.21867165 O 19.29211370 22.84265267 -20.99383768 H 18.45714955 21.02147189 -23.52478451 H 18.84370553 15.61331521 -18.22178443 H 19.10889962 16.52477582 -16.67712531 C 18.88718578 19.30087440 -20.99154899 C 19.00450122 18.04260086 -20.12413329 S 19.38731721 22.59246905 -19.56376391 C 19.58265768 15.95927091 -17.48888721 H 19.47731377 17.24578471 -20.70922444 H 19.80394367 24.82130939 -18.91390247 C 19.40056879 19.32297666 -17.98289742 H 19.43030435 18.94106288 -16.95087947 C 19.51467199 21.24857495 -23.70542096 H 20.14861039 15.11027815 -17.08789575 N 19.83410610 18.28015484 -18.93282314 H 19.71649504 21.30045250 -24.78175793 O 19.97902350 18.67715976 -23.64823427 H 19.80354410 22.17162921 -23.19459088 C 20.38793499 23.89529151 -18.84719305 N 20.29094459 21.21431374 -19.37889979 N 20.18136899 19.82890986 -21.42699534 H 20.00525945 21.28119952 -17.30029970 C 20.31234044 20.55306544 -18.06325885 S 20.50232328 19.90025218 -23.05898715 S 20.75235892 17.03108670 -18.33100706 H 20.59092817 23.64965231 -17.79870979 H 21.31614073 23.97657923 -19.42299260 H 21.52709154 21.40519274 -21.08303978 C 21.02416693 20.62765201 -20.49612009 O 21.28910600 16.29114518 -19.45813284 O 21.61790522 17.61912999 -17.31850089 H 21.34478857 20.24092718 -17.85070636 H 21.78745465 19.97705252 -20.04691609 O 21.90456903 20.27083549 -23.17861413 20 Lattice="29.681610839999998 0.0 0.0 0.0 29.681610839999998 0.0 0.0 0.0 29.681610839999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-373.84245339 molecule_idx=1099 crystal_idx=949 pbc="F F F" H 11.11834890 14.49648059 -15.21831077 C 12.15400715 14.35666643 -15.55629234 H 12.13761360 13.94734058 -16.57606063 H 12.48664328 12.43459345 -14.64349980 S 12.86840565 16.04108047 -15.60153893 H 12.88426438 13.80886168 -13.58912664 C 12.93471985 13.43945792 -14.62333380 C 14.38690744 13.32298522 -15.06618623 H 14.44225081 13.01519342 -16.12272425 C 14.55504813 15.83659027 -15.13083862 H 14.93647403 12.58083823 -14.47574141 N 15.13374158 14.59137741 -14.90244549 N 15.16356079 16.99686249 -15.01551926 C 16.47212330 16.94951874 -14.62896469 C 16.51382455 14.43971894 -14.51032982 O 17.00508865 13.32327293 -14.33549751 C 17.18371143 15.72827887 -14.36254187 N 17.23026531 18.05571072 -14.44573272 N 18.46150421 15.89079844 -13.98299387 S 18.69647735 17.50935360 -13.97730174 14 Lattice="22.561277760000003 0.0 0.0 0.0 22.561277760000003 0.0 0.0 0.0 22.561277760000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-104.85281955 molecule_idx=1100 crystal_idx=950 pbc="F F F" H 8.97468246 10.33270903 -9.77753309 H 9.20374095 12.23326797 -11.25585276 N 9.79814469 9.87691054 -10.16195616 H 10.21967841 9.21282804 -9.51862070 C 10.24559078 11.93478210 -11.38847148 C 10.69375180 10.72253431 -10.82830251 H 10.75526215 13.67703682 -12.54107358 C 11.12178376 12.74338335 -12.11353466 C 12.04116635 10.35186064 -11.00514015 H 12.39899263 9.41645884 -10.57005742 C 12.45892547 12.36918638 -12.29631889 C 12.90992180 11.17015701 -11.73069083 H 13.13627445 13.00082373 -12.87034070 H 13.95094873 10.86692559 -11.85097139 11 Lattice="19.78742304 0.0 0.0 0.0 19.78742304 0.0 0.0 0.0 19.78742304" Properties=species:S:1:pos:R:3 dft_energy_ryd=-181.92107721 molecule_idx=1101 crystal_idx=951 pbc="F F F" H 7.61231189 10.09614468 -10.31534608 H 7.90493528 9.01710362 -9.11596364 N 8.16524763 9.26427829 -10.07807638 O 9.44599283 11.37966994 -8.43047794 N 9.51177893 9.64734945 -10.05710197 C 10.05365887 10.66134768 -9.23104592 H 10.36979441 8.26299807 -11.48736790 C 10.52897933 9.07651433 -10.78848289 N 11.39172620 10.59417204 -9.57834086 N 11.68897598 9.62940448 -10.52460603 H 12.12957398 11.17399276 -9.19616563 24 Lattice="31.58286768 0.0 0.0 0.0 31.58286768 0.0 0.0 0.0 31.58286768" Properties=species:S:1:pos:R:3 dft_energy_ryd=-548.15628302 molecule_idx=1102 crystal_idx=952 pbc="F F F" N 13.23132037 17.38543929 -12.72895887 N 13.36628368 17.44188898 -14.02565050 N 13.57565461 17.41878786 -18.88955425 N 13.66713679 17.36047483 -17.57700862 N 14.25657573 16.62482838 -12.27222833 H 14.36414387 16.41627263 -11.28044585 N 14.45826067 16.73061415 -14.43257374 N 14.58566611 16.74136405 -19.47846196 N 14.76221036 16.62977214 -17.30219658 H 15.00047960 16.45977070 -16.30768492 C 15.00729622 16.22272232 -13.32765787 C 15.33054271 16.24435852 -18.47517302 C 16.19116072 15.39575592 -13.25696144 C 16.52390972 15.44217076 -18.68831332 N 16.68307094 14.98754618 -12.09912541 N 16.77278673 15.13316333 -15.69005135 N 16.93242877 15.24554286 -19.93596371 C 17.00581455 14.88326020 -14.32272180 C 17.43759254 14.72978810 -17.80777842 N 17.59590959 14.52117320 -16.44581614 O 17.79569201 14.22802597 -12.43614579 N 17.99079436 14.16456997 -13.78951141 O 18.06389329 14.43350692 -19.83379020 N 18.36306926 14.12089593 -18.55791952 37 Lattice="52.363546199999995 0.0 0.0 0.0 52.363546199999995 0.0 0.0 0.0 52.363546199999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-348.57990117 molecule_idx=1103 crystal_idx=953 pbc="F F F" H 22.91481325 30.85988767 24.71494505 H 23.33715641 33.12256894 23.67591977 H 23.78372674 31.82263001 22.54675982 H 23.77841875 28.60468287 25.54421153 C 23.94362995 31.25084603 24.64430452 C 24.02955278 32.28419912 23.51506728 H 24.15823792 31.73452098 25.61171776 H 24.63314355 26.39435353 26.42310563 H 24.72503160 29.62311231 23.45335168 C 24.80722461 29.00381206 25.52315754 C 24.91283463 30.08097308 24.44009416 H 24.98099855 29.45961362 26.51339411 H 25.04759643 32.69527123 23.43761203 H 25.48617215 24.21013612 27.42151945 C 25.66950836 26.77193196 26.39923462 H 25.62265558 27.39592239 24.32502769 C 25.79174832 27.84826975 25.31748590 H 25.85717710 27.22618313 27.38732015 H 25.94679097 30.46636870 24.40884607 H 26.40565764 25.09608495 25.23460849 C 26.51742739 24.58624056 27.33142455 C 26.62817485 25.59621446 26.19226294 O 26.65833483 22.20197339 28.89297097 H 26.82243347 28.24229851 25.30770535 H 26.77328832 25.06015939 28.29350943 H 27.19693289 20.32830140 29.63823779 C 27.39265680 22.36773691 27.90476784 N 27.40994749 23.44936373 27.09846554 H 27.66524468 25.96768747 26.12822971 N 27.88572856 19.70572742 29.22000152 H 28.07654938 23.46267879 26.32812229 H 28.18208669 18.84209295 29.65550959 N 28.32945426 21.35580516 27.52987149 C 28.56962970 20.15368314 28.14733995 N 29.22038656 21.46251352 26.46146364 N 29.56158707 19.53234919 27.49528862 N 29.91967158 20.37541535 26.47875526 18 Lattice="24.048435599999998 0.0 0.0 0.0 24.048435599999998 0.0 0.0 0.0 24.048435599999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-224.16550379 molecule_idx=1104 crystal_idx=954 pbc="F F F" O 9.92623237 12.51291287 -9.49048961 H 9.93315168 11.33862749 -11.89769835 H 10.38088204 13.24299590 -12.63583802 C 10.89762861 12.53561850 -10.28039247 C 10.86768228 11.31162060 -11.32040843 H 10.88433331 10.36620198 -10.76887673 N 11.13432852 13.22685732 -13.32212309 H 11.38461211 14.16941973 -13.61284912 O 11.87043407 13.33770106 -10.43661062 N 12.02546308 11.34050636 -12.22723876 C 12.19721478 12.44112669 -12.97054762 H 12.89840328 9.71825723 -11.25037510 C 13.22193704 10.61919843 -11.77936098 N 13.40288031 12.69708532 -13.56533107 H 13.50100971 13.59225734 -14.03330773 H 13.83046767 10.31441730 -12.64159495 H 13.80502150 11.24920233 -11.08598041 H 14.23616334 12.38383934 -13.07882268 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1105 crystal_idx=954 pbc="F F F" O 4.69775004 4.74265695 -5.01528187 H 4.74958039 5.62565037 -5.42169990 H 5.55266957 4.63169268 -4.56301823 19 Lattice="26.83435608 0.0 0.0 0.0 26.83435608 0.0 0.0 0.0 26.83435608" Properties=species:S:1:pos:R:3 dft_energy_ryd=-420.67663893 molecule_idx=1106 crystal_idx=955 pbc="F F F" H 10.56508540 13.18431901 -15.15966196 O 10.70156340 12.49200593 -14.41184106 O 11.02702591 14.40106244 -15.95404415 H 11.74164016 11.17099084 -12.49279168 C 11.88516468 12.80236782 -13.88429514 N 12.15361157 14.73848878 -15.44006563 C 12.35120528 12.00371265 -12.83548948 C 12.66649148 13.91633662 -14.36713430 O 12.77003754 15.72308553 -15.84335596 C 13.57309496 12.25551091 -12.23075209 C 13.93471938 14.18869785 -13.78242619 O 13.95944930 11.45705827 -11.22537966 C 14.38724741 13.35201994 -12.69834597 O 14.69215411 15.18528963 -14.22575519 H 14.86177982 11.80085468 -10.93069306 H 15.53811612 15.15577238 -13.64796873 N 15.64148800 13.60492768 -12.09440561 O 16.04359962 12.88522365 -11.13475326 O 16.37782636 14.55357586 -12.51214141 19 Lattice="29.347897319999998 0.0 0.0 0.0 29.347897319999998 0.0 0.0 0.0 29.347897319999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-391.59841584 molecule_idx=1107 crystal_idx=956 pbc="F F F" N 10.63744625 12.56285424 -16.15083768 O 11.17100594 15.44594423 -14.22973306 N 11.28281450 13.49902220 -16.24745876 N 12.00025902 14.49899545 -16.49135522 S 12.29359622 15.49517301 -15.12723875 O 12.85041595 16.70413773 -15.66860369 N 13.33074419 13.46640722 -13.71226144 N 13.58678412 14.68566674 -14.37320002 N 14.45861573 12.96537897 -13.34799051 C 14.95667763 14.90802524 -14.44927126 H 15.33834277 16.76302094 -15.52107920 C 15.49636051 13.80006503 -13.75813714 C 15.76468305 15.91538915 -14.99060335 C 16.87991563 13.66808784 -13.56836899 C 17.13914963 15.76414949 -14.80232221 H 17.28241832 12.81563488 -13.02356311 C 17.69053148 14.66440823 -14.10078859 H 17.81303570 16.52100552 -15.20425076 H 18.77195805 14.60138853 -13.97769077 12 Lattice="20.05599204 0.0 0.0 0.0 20.05599204 0.0 0.0 0.0 20.05599204" Properties=species:S:1:pos:R:3 dft_energy_ryd=-157.31375966 molecule_idx=1108 crystal_idx=957 pbc="F F F" H 8.80303165 12.18131454 -9.74814986 H 8.96023217 10.54015385 -7.86975469 C 9.32626252 11.23175741 -9.84400969 C 9.42472388 10.32306626 -8.83014470 H 9.83199699 11.67164782 -11.81016832 N 9.90535197 10.98302292 -11.06972773 C 10.13797793 9.07181519 -8.99034048 S 10.27781352 7.94147480 -7.76169957 C 10.59929041 9.81290992 -11.29074845 C 10.72348411 8.88065848 -10.30162876 H 11.02678255 9.69344118 -12.28452784 H 11.27816694 7.96385231 -10.49421450 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1109 crystal_idx=958 pbc="F F F" O 4.70619662 5.20357662 -4.82665019 H 4.74980943 4.24545793 -4.99292072 H 5.54399394 5.55096547 -5.18042912 30 Lattice="38.07451116 0.0 0.0 0.0 38.07451116 0.0 0.0 0.0 38.07451116" Properties=species:S:1:pos:R:3 dft_energy_ryd=-572.42754393 molecule_idx=1110 crystal_idx=958 pbc="F F F" H 15.34090013 17.78597189 -19.76822549 O 15.72096377 17.22912115 -19.05593000 H 16.92096915 18.64341548 -21.76615729 O 16.78280220 19.00843295 -20.87342869 H 16.95936428 19.75810329 -18.46897116 C 17.10359466 17.05741636 -19.36837824 H 17.25273308 16.52413436 -17.26708511 H 17.25890500 16.17679965 -20.01579419 O 17.45476916 21.98350634 -18.36204944 C 17.68624459 18.35426162 -19.97461730 C 17.88492572 19.21994033 -18.71791204 C 17.89487096 16.95353635 -18.04784914 O 18.26099165 18.30561772 -17.67579665 C 18.59916775 21.60598547 -18.59519510 H 18.65621128 18.14775986 -20.45471566 N 18.93556371 20.24009161 -18.83636185 O 19.06790398 14.82871348 -18.00120981 C 19.10996871 16.03208328 -18.19383270 H 19.48826488 23.43910165 -18.50356570 N 19.69621666 22.45219246 -18.65972655 C 20.22476911 19.85297022 -19.04573644 O 20.23470722 16.69606499 -18.61316072 H 20.39855439 18.78388841 -19.15435967 C 21.07410461 22.16140566 -18.88779335 H 20.95475102 16.03265404 -18.69296789 C 21.27844375 20.71886511 -19.07823581 O 21.89165738 23.07443917 -18.91889076 N 22.60984338 20.13630319 -19.28135448 O 22.65826779 18.95361869 -19.68707296 O 23.59445712 20.83849221 -19.02851259 35 Lattice="35.062146 0.0 0.0 0.0 35.062146 0.0 0.0 0.0 35.062146" Properties=species:S:1:pos:R:3 dft_energy_ryd=-268.77530378 molecule_idx=1111 crystal_idx=959 pbc="F F F" H 13.06990307 16.10470676 -18.57993908 H 13.19819776 15.84468489 -16.26442910 C 13.99107758 16.48181119 -18.12826389 C 14.06660945 16.33132490 -16.71585883 H 14.90600895 16.48759252 -20.06170132 C 15.01672455 16.80485272 -19.02048652 H 15.16018443 15.98145340 -14.91424976 C 15.16986815 16.50139675 -15.87706523 H 15.35004039 19.96489036 -17.70555656 N 16.18810242 18.06896949 -17.36376360 H 16.25465414 19.75691350 -16.19062725 C 16.23771996 17.39321931 -18.61547971 C 16.26244603 19.51804312 -17.26595853 C 16.34201825 17.20381439 -16.25048278 H 17.42128075 16.66993591 -20.25181071 H 17.45774318 19.94694204 -19.01422488 C 17.45909521 17.18990314 -19.28994452 C 17.50152495 20.12609737 -17.92905158 H 17.50285056 21.21800061 -17.78558711 C 17.60702758 16.92785876 -15.69461989 H 17.64637595 16.26658995 -14.82396896 C 18.72963445 17.40508478 -18.71869659 C 18.79635341 19.52884657 -17.37046722 C 18.81962874 17.21350793 -16.35330225 N 18.87524915 18.08040947 -17.47418995 H 18.89114901 19.76843839 -16.29956646 H 19.66568953 19.98276788 -17.88387078 C 19.91960024 16.83041625 -19.22420047 H 19.94915587 16.51795313 -20.27245215 C 20.02398606 16.51941711 -16.07888084 H 20.11661678 15.99963418 -15.12058151 C 21.01625884 16.51394286 -18.41864775 C 21.05667978 16.35919607 -17.00513563 H 21.90202795 16.14726517 -18.94415641 H 21.96286039 15.87846245 -16.62712541 16 Lattice="24.03409428 0.0 0.0 0.0 24.03409428 0.0 0.0 0.0 24.03409428" Properties=species:S:1:pos:R:3 dft_energy_ryd=-191.49168734 molecule_idx=1112 crystal_idx=960 pbc="F F F" H 9.54627952 11.30229228 -13.98254419 N 9.73205561 12.65326494 -12.40442825 H 10.17551982 13.93750426 -10.80922775 C 10.21959081 11.70935442 -13.22440051 C 10.55490945 13.16531648 -11.47962457 H 11.45183277 9.75239434 -14.52186390 C 11.55329127 11.25973184 -13.11804354 C 11.88295629 12.69851398 -11.37558125 N 12.09083075 10.33630449 -13.99386875 N 12.38452971 11.75091588 -12.17050378 O 12.66863597 13.25433889 -10.40922588 H 12.96177618 9.90220851 -13.70226361 C 14.01344328 12.72530234 -10.29448583 H 13.98054623 11.66399902 -10.00961199 H 14.54991688 12.81921081 -11.24908840 H 14.49009953 13.32556160 -9.51145200 8 Lattice="15.44613084 0.0 0.0 0.0 15.44613084 0.0 0.0 0.0 15.44613084" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.86684687 molecule_idx=1113 crystal_idx=961 pbc="F F F" S 5.84593459 7.38920032 -6.74158493 C 7.31032475 7.64776301 -7.50631832 H 7.40413275 5.83125099 -8.43777864 H 7.61428953 9.53408794 -6.78273803 N 7.89262456 6.70874009 -8.31194705 N 8.01256178 8.81360533 -7.37143211 H 8.78083874 6.85825400 -8.77930118 H 8.90187507 8.97968009 -7.83148148 17 Lattice="24.762114720000003 0.0 0.0 0.0 24.762114720000003 0.0 0.0 0.0 24.762114720000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-233.07478735 molecule_idx=1114 crystal_idx=961 pbc="F F F" H 10.90263206 15.55607051 -11.26554685 H 10.92745731 13.24053613 -11.69099326 H 11.25510074 11.11438024 -13.01485409 O 11.65747862 15.58401926 -10.64386033 H 11.82958899 9.65253677 -14.78101246 H 11.94496203 14.07267735 -12.87064138 C 11.97327486 13.51393824 -11.91785822 C 12.45615753 14.47018784 -10.83432279 O 12.61650495 9.24808515 -14.36349363 C 12.31289831 11.37612504 -13.19081813 H 12.33761735 11.92347211 -14.14938864 H 12.84996365 11.69533954 -11.11839346 C 12.83927911 12.26000514 -12.06001648 C 13.09533006 10.08201332 -13.36933697 O 13.45423236 14.32131031 -10.15673623 H 13.88166950 12.54235774 -12.25345706 O 14.07190703 9.75299965 -12.72532447 27 Lattice="31.87615032 0.0 0.0 0.0 31.87615032 0.0 0.0 0.0 31.87615032" Properties=species:S:1:pos:R:3 dft_energy_ryd=-447.14316031 molecule_idx=1115 crystal_idx=962 pbc="F F F" O 12.58235227 15.56783015 -17.21572467 H 13.19792519 14.33577166 -14.39122991 O 13.35273755 13.55457298 -16.74544653 N 13.45642681 14.78619995 -16.81717553 H 13.76610221 15.62218127 -13.29152825 C 14.08452198 14.80339617 -13.95370951 H 14.16217167 15.90741145 -18.95666980 H 14.59356897 14.05397535 -13.33072410 C 14.74715379 15.37977143 -16.36924091 C 15.02601409 15.34602636 -14.99660417 C 15.24630556 15.93343507 -18.81021978 C 15.59609811 15.92973631 -17.34331176 H 15.63902301 16.82919716 -19.30617962 H 15.69645349 15.06496591 -19.31194133 O 16.15482320 16.88910974 -12.51173942 C 16.24784502 15.91895671 -14.62269765 N 16.57283035 15.92743969 -13.16837735 C 16.79737333 16.46749213 -16.85229361 C 17.17068740 16.49792350 -15.49773481 O 17.23166113 14.97485802 -12.73297877 N 17.75505133 17.03439704 -17.83647785 O 18.10701891 18.21164939 -17.67321346 O 18.13765460 16.28497969 -18.74633411 H 18.37896898 18.19141157 -14.94744894 C 18.46691155 17.09776717 -15.01629595 H 18.74882870 16.70341149 -14.03335567 H 19.28167979 16.88432155 -15.71953538 15 Lattice="22.90636908 0.0 0.0 0.0 22.90636908 0.0 0.0 0.0 22.90636908" Properties=species:S:1:pos:R:3 dft_energy_ryd=-255.27925918 molecule_idx=1116 crystal_idx=963 pbc="F F F" H 9.34295870 11.96660221 -10.24372951 H 9.46301540 12.92959125 -11.73414568 H 9.73817314 13.70398400 -10.14987054 H 9.82286602 9.89543301 -12.24318307 C 9.89151721 12.78684604 -10.73093086 N 10.67843298 9.66943211 -12.74304509 H 10.72011344 8.70791138 -13.06727318 C 11.35065347 12.47150778 -10.82232890 C 11.83720401 10.22813207 -12.24713044 C 12.00321572 11.38059681 -11.48431231 N 12.23396403 13.27016080 -10.24885175 C 13.38345539 11.60906395 -11.25408650 S 13.44620834 9.61550254 -12.56308911 O 13.55377092 12.74202552 -10.50565239 N 14.30987072 10.79862991 -11.73779012 14 Lattice="23.8865004 0.0 0.0 0.0 23.8865004 0.0 0.0 0.0 23.8865004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-158.7204947 molecule_idx=1117 crystal_idx=964 pbc="F F F" H 10.63599142 14.06294414 -11.96620497 H 11.37007987 12.62209003 -8.81574477 O 11.07939784 13.15171499 -9.58052710 C 11.20579549 13.13431254 -11.96014727 H 11.37817002 13.02184933 -14.10861617 C 11.52049351 12.52757659 -10.73918783 C 11.62596328 12.54692756 -13.15651848 C 12.25448463 11.33358455 -10.72400219 C 12.35999711 11.35286938 -13.14127523 H 12.50232547 10.85861252 -9.77182262 C 12.67467238 10.74613843 -11.92028972 O 12.80105190 10.72878268 -14.29999349 H 12.51041244 11.25835352 -15.06469013 H 13.24444865 9.81752781 -11.91426403 12 Lattice="20.52391068 0.0 0.0 0.0 20.52391068 0.0 0.0 0.0 20.52391068" Properties=species:S:1:pos:R:3 dft_energy_ryd=-156.2436898 molecule_idx=1118 crystal_idx=964 pbc="F F F" O 7.90638534 8.97376473 -10.07938684 H 8.52480641 10.54124607 -12.07671718 C 8.99445599 9.56799758 -10.16268314 C 9.30488012 10.44657958 -11.31900481 H 9.77763091 8.77243009 -8.27088838 C 10.03008185 9.42619150 -9.10808433 C 10.48833261 11.08651962 -11.41068083 H 10.74361274 11.73480618 -12.25081447 C 11.20907451 10.07515226 -9.19468774 C 11.52314237 10.94615263 -10.35545799 H 11.98464149 9.99311410 -8.43124523 O 12.61329803 11.53638801 -10.44069146 20 Lattice="28.2452562 0.0 0.0 0.0 28.2452562 0.0 0.0 0.0 28.2452562" Properties=species:S:1:pos:R:3 dft_energy_ryd=-273.63359828 molecule_idx=1119 crystal_idx=965 pbc="F F F" H 12.16310520 11.76239889 -11.31746205 O 12.51497810 14.19170372 -12.16169373 C 13.18236690 11.90418375 -11.69021064 C 13.32376817 13.27566144 -12.28868247 H 13.39133897 17.05982362 -15.34343843 H 13.65566055 13.00071460 -16.97555875 H 13.45517304 11.13868110 -12.42978135 O 13.61767381 14.38809019 -15.48532724 H 13.90079432 11.80225408 -10.86036390 C 14.38367357 13.65775930 -16.48407010 N 14.45847198 15.31772185 -14.83347693 C 14.42293094 16.67848316 -15.34005463 C 14.56621888 13.51250807 -13.18215543 H 14.81503070 14.35383531 -17.21821105 C 14.81531287 14.97930297 -13.56239270 H 15.03829658 17.27835661 -14.65819271 H 14.84003257 16.72397978 -16.35551692 H 15.17284863 13.06848798 -15.99450284 O 15.37475528 15.72545309 -12.74772794 O 15.33606067 12.60909229 -13.49967199 19 Lattice="24.61875444 0.0 0.0 0.0 24.61875444 0.0 0.0 0.0 24.61875444" Properties=species:S:1:pos:R:3 dft_energy_ryd=-201.94532644 molecule_idx=1120 crystal_idx=966 pbc="F F F" H 9.46982670 13.02008792 -13.41601503 O 9.72825777 12.35448807 -10.78241962 H 9.85733118 11.28925107 -13.51451037 C 10.24576133 12.27397610 -13.20690530 C 10.52703710 12.22359044 -11.69673256 C 11.61690567 12.56682817 -13.84932087 H 11.71289889 12.18401473 -14.87237311 H 11.79851159 13.65200477 -13.86521110 N 11.91831534 12.00892570 -11.57207275 O 12.49798587 12.35345041 -9.31724395 C 12.60722356 11.90665274 -12.87359681 H 12.73930878 10.83833193 -13.12384484 C 12.80416026 12.22179992 -10.49199633 H 13.88363905 13.65086212 -12.75993969 C 13.97181462 12.56533933 -12.60290803 C 14.21140911 12.26954565 -11.10858169 H 14.68114293 11.28300894 -10.96253141 H 14.76328299 12.18324074 -13.25874199 H 14.82310633 13.01252026 -10.58297349 40 Lattice="32.43456216 0.0 0.0 0.0 32.43456216 0.0 0.0 0.0 32.43456216" Properties=species:S:1:pos:R:3 dft_energy_ryd=-251.49609461 molecule_idx=1121 crystal_idx=967 pbc="F F F" H 13.32851373 16.84031866 -15.15176390 H 13.39405434 17.01575610 -17.82318433 H 13.44096643 18.65676345 -17.10905876 H 13.95864957 14.86866398 -18.32649086 C 13.95682025 17.68588382 -17.15688714 H 14.10575078 13.92286568 -15.82579344 C 14.21332173 17.06529628 -15.76216473 H 14.74429470 18.88588070 -14.56057888 C 14.84808204 14.36717672 -17.91795197 H 14.89051840 13.34054133 -18.31354978 C 14.92128435 14.41522139 -16.37194415 C 15.16453723 15.89693920 -16.05417897 C 15.22324203 18.06333192 -15.10829409 C 15.44737526 17.80737373 -17.55813781 H 15.65575672 18.23785632 -18.54710975 H 15.99378306 17.10631360 -13.21297731 C 16.01304293 16.40692993 -17.28746855 H 16.04833519 19.67081187 -16.45967113 C 16.07966285 18.57815675 -16.35412746 C 16.15617480 15.15689973 -18.16675900 C 16.27287987 17.27215486 -14.26229584 C 16.34939255 13.85089757 -16.07492725 H 16.38071863 12.75824225 -15.96938388 C 16.41601135 16.02212412 -15.14158605 H 16.43527179 15.32274195 -19.21607746 H 16.77329827 14.19119782 -13.88194470 C 16.98167945 14.62168059 -14.87091660 C 17.20581295 14.36572289 -17.32076040 C 17.26451719 16.53211513 -16.37487552 C 17.50777114 18.01383266 -16.05711030 H 17.53853372 19.08851487 -14.11550598 C 17.58097244 18.06187860 -14.51110235 H 17.68476006 13.54317325 -17.86847442 C 18.21573308 15.36375838 -16.66688975 H 18.32330375 18.50618820 -16.60326226 C 18.47223420 14.74317014 -15.27216740 H 18.47040582 17.56039335 -14.10256338 H 18.98808823 13.77229118 -15.31999595 H 19.03499938 15.41329857 -14.60586986 H 19.10054174 15.58873447 -17.27729064 48 Lattice="46.432907639999996 0.0 0.0 0.0 46.432907639999996 0.0 0.0 0.0 46.432907639999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-403.09363237 molecule_idx=1122 crystal_idx=968 pbc="F F F" H 19.61365573 20.37544713 24.69954951 C 20.47504186 21.04171382 24.64836292 H 20.58703864 20.99993506 22.49022777 H 20.64629843 21.26817481 26.79913070 H 20.70755631 27.38426985 24.44816274 C 21.01169315 21.39232000 23.41399533 C 21.05023757 21.54685975 25.82576843 H 21.17607711 23.79406500 21.49381395 H 21.48820291 28.28487659 26.64672940 C 21.52780636 26.90103726 24.98003271 O 21.56929643 23.01108934 21.06562187 H 21.79797682 25.37479422 23.47580227 C 21.96804057 27.40820025 26.21068351 H 21.97259448 21.27634396 19.58026180 C 22.10943029 22.27017750 23.32484896 C 22.13887065 25.77320536 24.43331402 C 22.13008384 22.41909574 25.74472536 H 22.57492219 22.83852444 26.64715639 C 22.65652495 22.58060423 21.93557833 C 22.66092225 22.80011105 24.49721048 C 22.78943015 20.78217785 20.10287981 C 23.02692954 26.78273728 26.87418844 H 23.05217194 19.25728254 18.59761854 C 23.19182880 25.13198033 25.10419943 C 23.23712531 21.29697971 21.32471678 H 23.37668437 27.17166548 27.83131968 C 23.40195077 19.64626772 19.55471593 C 23.63946408 25.64681943 26.32604418 C 23.76800147 23.62874572 21.93177305 C 23.77241682 23.84829927 24.49340570 H 23.85394574 23.59038820 19.78182574 C 24.29881866 24.00977129 20.68425891 C 24.29012950 20.65579323 21.99557002 C 24.31954576 24.15864816 23.10411251 H 24.45626416 25.15263544 26.84868647 C 24.46088630 19.02084609 20.21816321 H 24.63096223 21.05413370 22.95314315 O 24.85963744 23.41782621 25.36336840 C 24.90119942 19.52799106 21.44879061 H 24.94065936 18.14410978 19.78216688 H 25.25283585 22.63485230 24.93515338 C 25.37868001 24.88195620 20.60316460 C 25.41727620 25.03649848 23.01489058 H 25.72136514 19.04465995 21.98070076 H 25.78254634 25.16068476 19.62979446 H 25.84186233 25.42896798 23.93864046 C 25.95395510 25.38710565 21.78052561 H 26.81528324 26.05345741 21.72933285 20 Lattice="28.68750864 0.0 0.0 0.0 28.68750864 0.0 0.0 0.0 28.68750864" Properties=species:S:1:pos:R:3 dft_energy_ryd=-193.95237024 molecule_idx=1123 crystal_idx=969 pbc="F F F" H 10.63390145 15.92911516 -15.59428251 H 11.38854415 14.41436633 -13.73011156 H 11.67066192 13.64744849 -15.31622501 C 11.70474479 15.81876092 -15.36872336 C 11.96389671 14.48216580 -14.66634255 H 12.00827304 16.66740498 -14.73732761 H 12.26611864 15.85901180 -16.31162030 N 13.37448531 14.27980162 -14.33813089 H 13.74305200 14.83418696 -13.57011215 S 13.86261770 12.84982711 -16.57849700 C 14.26679428 13.61414155 -15.13505107 H 15.36007385 13.75668892 -12.57353140 N 15.55386073 13.58852080 -14.66254923 H 15.91771355 15.23720636 -13.38766420 C 16.00672834 14.13410569 -13.38591686 H 16.20803074 13.08127395 -15.25084731 C 17.45569572 13.73707732 -13.11468952 H 17.54974923 12.64563930 -13.02735527 H 17.80241653 14.19054988 -12.17717921 H 18.11332737 14.08339306 -13.92452888 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1124 crystal_idx=970 pbc="F F F" O 4.69534270 4.99639288 -4.74507858 H 4.73092490 5.41046354 -5.62543208 H 5.57373242 4.59314359 -4.62948935 40 Lattice="47.6642502 0.0 0.0 0.0 47.6642502 0.0 0.0 0.0 47.6642502" Properties=species:S:1:pos:R:3 dft_energy_ryd=-359.57657927 molecule_idx=1125 crystal_idx=970 pbc="F F F" H 18.43254336 20.19123913 26.56167996 H 18.57901376 22.02043868 28.25700253 C 19.20964089 20.95066513 26.48113841 C 19.29758203 21.97346465 27.43901821 H 20.06121460 20.15818616 24.64623201 C 20.10840203 20.92282599 25.42123899 C 20.29216174 22.95045334 27.34809064 H 20.31889019 23.74736896 28.08876747 C 21.11949813 21.90023340 25.29294663 C 21.22175130 22.91800763 26.29204277 H 21.93726297 25.73804787 27.11019270 N 21.95606292 21.83774240 24.20224548 N 22.25593183 23.85453273 26.16289986 H 22.26042411 24.35320362 28.20121509 C 22.51587441 24.80974215 27.23928275 C 22.85586683 22.80816854 24.04990342 C 23.03549805 23.89745704 25.01206752 H 23.58435292 25.05208282 27.25004019 H 23.54701303 21.93444368 22.23309987 C 23.69465396 22.78370903 22.89551533 C 23.97069872 24.88456452 24.76129024 H 24.11959709 25.73686402 25.41985405 H 24.06606944 22.67451638 20.36337213 C 24.63222917 23.76923411 22.64803192 C 24.81318587 24.85606625 23.60960596 C 25.15149742 22.80562763 20.46110264 N 25.41453954 23.80128430 21.49931269 H 25.54086743 23.15184067 19.50117727 H 25.60282575 21.83313649 20.71424708 N 25.72201155 25.81828482 23.46017737 C 26.43896529 24.74791216 21.35538542 C 26.55089709 25.75816911 22.36346279 H 27.31724592 23.96377498 19.52177393 C 27.35080342 24.74063384 20.28257583 C 27.56353003 26.73520829 22.23859388 H 27.62289864 27.48567375 23.02669677 C 28.33836742 25.72398374 20.18972273 C 28.44533965 26.72754979 21.16514095 H 29.03708106 25.69825524 19.35370942 H 29.22083850 27.48853496 21.08327521 22 Lattice="26.734866479999997 0.0 0.0 0.0 26.734866479999997 0.0 0.0 0.0 26.734866479999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-188.50378222 molecule_idx=1126 crystal_idx=971 pbc="F F F" H 10.72599269 12.16742424 -12.31988871 H 10.85101015 13.20388203 -14.62270021 O 11.52305835 14.00389688 -12.01541068 C 11.64261357 12.69164395 -12.62852436 C 11.72749984 12.77131407 -14.12981484 H 12.50834148 12.16137383 -12.20211812 H 12.40518381 15.81138514 -11.79647110 C 12.64217753 14.87697114 -12.32602271 H 12.66325189 15.08829433 -13.40635789 H 12.71497040 12.56665061 -15.97090156 C 12.77737451 12.41421864 -14.88882519 C 13.95289781 14.31597325 -11.84138165 H 14.01527246 14.16362384 -10.75936848 H 14.06699043 11.64196038 -13.32385897 C 14.08805435 11.85325542 -14.40427871 H 14.32502947 10.91886822 -14.93377603 H 14.22186850 14.56886622 -14.52813769 C 15.00269123 13.95898067 -12.60044529 C 15.08767974 14.03859025 -14.10168690 O 15.20717542 12.72634120 -14.71480176 H 15.87923993 13.52628911 -12.10750517 H 16.00422928 14.56279954 -14.41032675 28 Lattice="39.231289440000005 0.0 0.0 0.0 39.231289440000005 0.0 0.0 0.0 39.231289440000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-447.61743365 molecule_idx=1127 crystal_idx=972 pbc="F F F" H 15.61539216 22.14573559 -18.63037316 H 16.52716010 20.10646834 -17.19060287 C 16.59787844 21.68625010 -18.68744082 C 17.08905805 20.63493582 -17.95595373 S 17.76943600 22.27584679 -19.80273150 C 18.43661599 20.30407609 -18.29774838 H 18.48556506 17.15684144 -15.24420671 O 18.48927466 18.61651599 -16.66330231 O 18.84764434 18.92066936 -21.30741303 C 18.95045025 21.11701184 -19.30466417 H 19.15708551 18.00785115 -23.80364209 C 19.20888512 17.57640417 -15.95103133 C 19.22338440 19.23391052 -17.65122958 H 19.56529852 16.81273411 -16.65373507 H 19.66259607 16.81273374 -22.57415618 C 20.00445193 19.23389286 -21.57665299 C 20.01900519 17.57640185 -23.27686012 H 20.07080915 18.00784993 -15.42424901 C 20.27743686 21.11701307 -19.92322651 O 20.38029375 18.92065410 -17.92049052 O 20.73862114 18.61651631 -22.56458854 H 20.74233034 17.15684211 -23.98368641 C 20.79128085 20.30407758 -20.93014347 S 21.45845224 22.27584652 -19.42516000 C 22.13883211 20.63493964 -21.27193305 C 22.63000963 21.68625004 -20.54045176 H 22.70073151 20.10646935 -22.03728716 H 23.61249739 22.14573831 -20.59751633 13 Lattice="24.047641799999997 0.0 0.0 0.0 24.047641799999997 0.0 0.0 0.0 24.047641799999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-262.69846384 molecule_idx=1128 crystal_idx=973 pbc="F F F" O 10.08228857 11.80149908 -10.12417197 O 9.84648815 13.89208417 -9.45678803 N 10.32347633 13.03693972 -10.20877096 N 11.16366742 13.50948598 -11.20819803 C 11.81417040 12.59587707 -11.92477507 S 11.71979181 10.84474452 -11.72754478 H 12.65439278 14.13213037 -12.96086458 N 12.64080079 13.12081633 -12.86654595 H 12.76060512 10.50124568 -13.94607225 C 13.02826343 10.30880135 -12.89660551 H 13.09319101 9.22202533 -12.75603419 H 13.13129126 12.54534887 -13.53696113 H 14.00313150 10.75056014 -12.64822614 20 Lattice="27.28862136 0.0 0.0 0.0 27.28862136 0.0 0.0 0.0 27.28862136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-246.86311125 molecule_idx=1129 crystal_idx=974 pbc="F F F" N 10.64112265 14.26818902 -11.34999033 N 11.13572620 13.09377986 -11.59408961 N 11.38388168 15.27394373 -11.91245181 N 12.25629557 13.30582716 -12.37078442 C 12.38495366 14.66402645 -12.54597151 H 12.58287907 13.50938444 -14.97889298 N 13.12211415 12.25869324 -12.61520710 N 13.42089369 15.29705271 -13.18301418 H 13.47767180 16.29597038 -12.99659570 C 13.66034902 13.43135465 -14.74474224 C 13.82364873 12.33862418 -13.70273449 C 14.15169250 14.77791746 -14.26327076 H 14.20307137 13.16002583 -15.65648647 H 14.84409209 10.53362733 -13.13145661 C 14.84736466 11.27244036 -13.94079967 H 14.65813542 10.76889465 -14.90195054 C 15.18501226 15.43621690 -14.81758776 H 15.52830769 16.39455956 -14.42861208 H 15.84660144 11.73198350 -14.01412730 H 15.68571635 15.02701859 -15.69076445 15 Lattice="23.59618128 0.0 0.0 0.0 23.59618128 0.0 0.0 0.0 23.59618128" Properties=species:S:1:pos:R:3 dft_energy_ryd=-200.37147019 molecule_idx=1130 crystal_idx=975 pbc="F F F" H 10.08488330 9.44427654 -11.26668212 H 10.44869394 10.32171252 -13.57926246 H 11.18361440 10.56679012 -9.30793024 C 10.71936386 10.31659073 -11.42199448 C 10.91855553 10.80430299 -12.72047561 H 11.52470613 12.01369697 -14.83825567 C 11.32829711 10.93151888 -10.32403509 C 11.74285264 11.91737030 -12.91022881 O 12.02130910 12.48949751 -14.14864681 C 12.15022522 12.04651001 -10.52347180 H 13.28310086 13.40354689 -9.77959486 C 12.36254742 12.53991260 -11.82018608 O 12.75019038 12.65557403 -9.44226728 H 13.24475472 13.86250634 -12.91197098 O 13.19308417 13.64237249 -11.96117652 17 Lattice="24.12368784 0.0 0.0 0.0 24.12368784 0.0 0.0 0.0 24.12368784" Properties=species:S:1:pos:R:3 dft_energy_ryd=-284.65160914 molecule_idx=1131 crystal_idx=976 pbc="F F F" O 10.73020982 11.80919636 -9.47312729 H 10.88411200 14.33486123 -10.22000312 H 10.98783364 9.59711183 -11.12765497 O 10.97558885 14.51945048 -13.12774447 C 11.27731781 12.27334102 -10.47201431 N 11.42272200 13.63822541 -10.73281402 C 11.88432944 11.47795038 -11.59002625 C 11.95777815 9.99365919 -11.45748918 S 12.02771360 13.96946374 -12.28671103 H 12.25594678 9.51001352 -12.39489760 C 12.30411624 12.23743581 -12.61957502 H 12.44566354 12.37119828 -14.75480459 H 12.68495859 9.72482070 -10.67663207 H 12.93278805 10.79583018 -14.06459771 C 12.95481392 11.88135843 -13.91119860 O 13.29518042 14.67387019 -12.19570412 H 14.00354241 12.21682867 -13.91962094 24 Lattice="42.244713 0.0 0.0 0.0 42.244713 0.0 0.0 0.0 42.244713" Properties=species:S:1:pos:R:3 dft_energy_ryd=-319.31201329 molecule_idx=1132 crystal_idx=977 pbc="F F F" H 17.83069958 18.38036214 -22.47737735 O 18.69245088 20.03741634 -20.75668705 C 18.70596474 18.44497332 -23.12632465 N 18.73789573 17.68596946 -24.23578146 C 19.65445702 20.13485393 -21.52467003 C 19.75958021 19.31052437 -22.78556536 C 19.84554164 17.79588114 -24.99414257 H 19.88752787 17.18671940 -25.90076878 N 20.74194403 20.97281815 -21.35345693 N 20.88842715 21.73614313 -20.24362447 N 20.86803941 19.41418922 -23.54997589 C 20.90492254 18.64664416 -24.65208199 H 21.47792161 20.91667691 -22.07219976 O 21.43938430 23.33640082 -17.98877374 H 21.46640069 24.30941706 -16.14742181 C 21.99316436 22.42013177 -20.17699040 H 21.80074415 18.71159146 -25.27475064 C 22.04481000 24.13153080 -17.04688732 C 22.32742300 23.23133349 -19.04368008 H 22.75214597 22.39370444 -20.97751616 C 23.28498485 24.53269040 -17.47073335 C 23.47043711 23.95607146 -18.76247396 H 23.98100080 25.15872869 -16.92247050 H 24.33738760 24.04848323 -19.40890082 33 Lattice="35.88304104 0.0 0.0 0.0 35.88304104 0.0 0.0 0.0 35.88304104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-192.28180617 molecule_idx=1133 crystal_idx=978 pbc="F F F" H 14.64943198 17.49234916 -18.88853846 H 15.08201542 18.96172755 -19.77539278 H 15.08439876 16.50276382 -21.07972348 H 15.14848325 19.79917365 -16.84372943 C 15.46076549 17.97845951 -19.45959623 C 15.90659464 17.09445227 -20.65625528 H 16.21908822 20.94115377 -17.66731980 C 16.20494941 20.06889579 -16.99023270 H 16.29884698 17.74476329 -21.45245330 H 16.47247650 19.79637717 -14.84760635 C 16.71591440 18.07013252 -18.61846864 H 16.67474618 15.27056540 -19.68986666 C 16.93327639 20.38490246 -15.65406203 H 16.86693234 21.44500784 -15.37601080 C 17.02418965 18.93885928 -17.57274951 C 17.06336128 16.21799263 -20.10568926 C 17.63727217 17.07406669 -18.99796509 H 17.79788855 15.94828531 -20.87857583 C 18.26964932 18.84207059 -16.92060726 C 18.39772991 19.90587692 -15.85375169 H 18.85144063 19.52507452 -14.92611293 C 18.86276715 16.96842813 -18.34288754 H 19.04122567 20.73221448 -16.20508973 C 19.18609884 17.86502617 -17.30637792 H 19.65848405 14.96631568 -18.72901332 C 20.00031826 16.00361682 -18.59361533 H 20.54424726 16.28128601 -19.51429557 H 20.61853841 17.62433203 -15.67273339 C 20.57260951 17.58708788 -16.77171028 C 20.89949783 16.17612011 -17.33695414 H 20.62132039 15.41994143 -16.58885673 H 21.28824367 18.34219133 -17.14114542 H 21.96663846 16.04993061 -17.56205407 31 Lattice="39.361102200000005 0.0 0.0 0.0 39.361102200000005 0.0 0.0 0.0 39.361102200000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-446.50680447 molecule_idx=1134 crystal_idx=979 pbc="F F F" O 15.43535824 17.90787997 -21.66916801 O 16.24327772 18.56323723 -19.71684276 N 16.36149493 18.33685916 -20.95880405 H 17.15502210 18.00947594 -23.64803311 C 17.63013483 18.59064026 -21.56329769 C 17.88798085 18.37584219 -22.93504960 H 17.92231270 19.16251438 -19.03727628 C 18.76049699 19.05868871 -20.83443594 N 18.81736707 19.31189809 -19.52253238 H 19.11465346 19.73545618 -16.85838046 O 19.17009069 18.20479519 -25.49187309 C 19.18707315 18.68399302 -23.24465705 H 19.33418266 21.75729459 -18.38009366 N 19.83264362 18.59963224 -24.51480237 H 19.83358672 18.18168780 -17.33914567 C 19.98058435 19.27137927 -17.36156210 C 20.01744103 19.75764533 -18.81418703 S 20.14131855 19.25111837 -21.88914139 H 20.19641995 21.61587688 -19.92862665 C 20.19706359 21.28509425 -18.87945258 H 20.73525873 21.70549985 -16.14976264 H 20.88492795 19.28382206 -19.31029221 O 21.04215228 18.93691714 -24.54466680 H 21.25498080 19.33130689 -15.59927924 C 21.28204978 19.66894297 -16.64528829 C 21.50467593 21.68176556 -18.17489066 C 21.52465108 21.18554806 -16.71937857 H 21.63701804 22.77246505 -18.21330320 H 22.12280906 19.14418909 -17.13049834 H 22.35228646 21.23587074 -18.72390028 H 22.48562115 21.43759791 -16.24631202 22 Lattice="27.982190879999997 0.0 0.0 0.0 27.982190879999997 0.0 0.0 0.0 27.982190879999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-336.69788027 molecule_idx=1135 crystal_idx=980 pbc="F F F" O 11.76411362 12.18579253 -14.29376500 H 12.08223761 16.90446554 -14.11037091 O 12.42934118 10.88974517 -12.61715625 N 12.63975173 11.68157028 -13.54840523 H 12.71023210 14.31302891 -14.93600899 C 13.05183684 17.18059521 -14.54968362 H 13.25919340 18.23381718 -14.33542688 H 13.64648164 12.36125074 -15.84641946 H 13.02528233 17.02021705 -15.63696839 N 13.72664554 14.23114775 -14.96513349 N 13.93694511 12.07663152 -13.78692240 C 14.16874438 12.84453920 -15.01229144 N 14.13053421 16.39745849 -13.96956496 C 14.43222146 15.08685265 -14.14444919 H 14.66610342 11.36463330 -11.95757181 N 15.10277116 16.94661726 -13.16503489 H 15.25141266 12.82942506 -15.17685742 C 15.02585366 11.53444025 -12.97710106 N 15.55383280 14.80560819 -13.47183390 H 15.39563282 10.58154655 -13.38815963 N 15.93381684 15.98767549 -12.89145128 H 15.81767389 12.29360013 -12.97008227 14 Lattice="24.255141119999998 0.0 0.0 0.0 24.255141119999998 0.0 0.0 0.0 24.255141119999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-414.17789139 molecule_idx=1136 crystal_idx=981 pbc="F F F" O 11.98149429 14.15972502 -15.16720695 N 12.02842717 13.90538178 -12.96753534 N 12.04667009 13.39461009 -14.20894954 N 12.08252299 13.51232832 -10.72450183 C 12.08710808 12.98846177 -11.97299999 C 12.14671516 11.60218587 -12.21786608 N 12.13980391 12.60971627 -9.73223240 N 12.15420195 10.72285468 -11.12586672 O 12.15713606 9.49163308 -11.24365312 N 12.15524207 11.21527554 -9.85827290 O 12.16924190 13.00515092 -8.57005228 N 12.18906584 11.14919615 -13.54473459 N 12.14702082 12.04456989 -14.56707563 O 12.27177295 9.95533399 -13.85547600 12 Lattice="20.37668724 0.0 0.0 0.0 20.37668724 0.0 0.0 0.0 20.37668724" Properties=species:S:1:pos:R:3 dft_energy_ryd=-75.43723662 molecule_idx=1137 crystal_idx=981 pbc="F F F" H 10.04015994 7.83078481 -9.38929559 H 10.07905640 8.31919378 -11.83147617 C 10.10091269 8.86269637 -9.73825289 H 10.13699558 9.69850283 -7.74365223 C 10.12337862 9.13705439 -11.11076873 C 10.16128828 9.91168912 -8.81328804 H 10.21804753 10.67502636 -12.62860850 C 10.20846136 10.46097220 -11.55911169 C 10.24922008 11.23493806 -9.26166124 C 10.27353858 11.50975172 -10.63410969 H 10.29968685 12.05160607 -8.54046861 H 10.34262805 12.54115825 -10.98268054 31 Lattice="32.71773708 0.0 0.0 0.0 32.71773708 0.0 0.0 0.0 32.71773708" Properties=species:S:1:pos:R:3 dft_energy_ryd=-377.8108796 molecule_idx=1138 crystal_idx=982 pbc="F F F" H 12.41783909 17.67708576 -16.90778588 H 13.12973455 16.26693752 -18.89126041 H 13.33147344 16.62542536 -15.80843114 C 13.39747115 17.52159665 -16.43698357 H 14.13938114 15.21076982 -17.86928735 H 13.61504283 18.40011270 -15.81282240 C 14.12877897 16.14201812 -18.44950434 C 14.43051648 17.34968096 -17.55335179 H 14.42129930 18.25346376 -18.17898079 H 14.85853338 16.07917878 -19.26609394 O 14.76977772 14.76630493 -15.60018654 H 15.29042344 16.99393528 -15.03852599 N 15.82216720 17.29381725 -17.00828455 N 15.99105616 14.54787971 -15.45254928 C 16.20427556 16.95519310 -15.63767751 O 16.53380648 18.08094683 -18.99349079 O 16.50566787 13.42744579 -15.30677791 N 16.83707846 17.75885241 -17.83326766 H 16.92372633 17.69663184 -15.27889890 N 16.83514113 15.64712585 -15.45941928 O 17.98675059 17.81396470 -17.34672902 H 18.32244558 16.97862307 -13.59765877 H 18.22622698 14.58358950 -14.36906685 C 18.26522353 15.39527904 -15.10937818 H 18.59193682 14.00353695 -16.74287933 C 18.90842722 16.61964531 -14.45539724 H 19.05017787 17.43497913 -15.17593140 C 19.05775198 14.90316588 -16.32335727 H 19.11404193 15.68609040 -17.08974721 H 19.89720933 16.31957627 -14.08452962 H 20.07748132 14.64801113 -16.00260886 11 Lattice="18.38800656 0.0 0.0 0.0 18.38800656 0.0 0.0 0.0 18.38800656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-70.63309878 molecule_idx=1139 crystal_idx=983 pbc="F F F" H 7.87261767 7.88918909 -7.90624242 H 7.87311297 9.16272553 -10.06428636 N 8.72276663 7.90518937 -8.47435863 C 8.72222443 9.04205844 -9.37827064 H 8.75739272 7.02941101 -9.00189114 H 8.93043389 11.27107763 -9.17742299 C 9.35582909 10.31741384 -8.86503516 H 9.74142246 10.28474335 -7.84600558 C 10.07262446 9.47266737 -9.90459934 H 10.13299497 9.84682985 -10.92633767 H 10.93074771 8.89086152 -9.56771697 46 Lattice="55.898284679999996 0.0 0.0 0.0 55.898284679999996 0.0 0.0 0.0 55.898284679999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-501.57683243 molecule_idx=1140 crystal_idx=984 pbc="F F F" H 23.40944253 22.62052583 27.50884723 H 24.40031102 20.43624503 28.10031926 C 24.36768227 22.59881987 28.02830680 H 24.56477977 24.77207861 28.08895949 C 24.93433367 21.34734712 28.36737418 C 24.99378826 23.80608727 28.33896367 O 26.04529888 26.57070781 28.95070306 C 26.15536583 21.25811829 29.03097399 C 26.22048089 23.70675519 29.00682425 H 26.60461061 20.30266030 29.29746888 C 26.79452413 22.46433788 29.34848633 H 26.92110184 28.86057968 28.41634161 C 27.05298869 26.05830851 29.43191359 N 27.13335057 24.63535935 29.48381211 H 26.97696764 28.35324774 30.82350287 H 27.71584677 30.20293125 29.28342053 C 27.81158458 29.14810935 28.99238345 N 28.00205225 22.69299904 30.01060665 C 27.91772029 28.28295582 30.25942312 N 28.20370807 23.96331007 30.09410253 H 28.39785859 27.13187281 27.19091814 C 28.25091746 26.80294982 29.98856168 O 28.59286856 29.39034862 25.74371425 H 28.52182305 26.30435195 30.93088690 C 28.92728498 29.81099377 26.84805964 H 28.59228614 31.33148367 24.13222088 N 29.18851288 31.20579175 27.00305356 C 28.84718490 32.23769669 24.67487819 H 28.71927658 28.68593356 30.89845714 C 29.12961475 32.21043325 26.04714009 C 29.06756133 28.97278842 28.10005414 N 29.54427488 31.76337849 28.24053582 H 28.70358879 33.56408902 22.99272192 C 28.91055315 33.48945652 24.06100794 C 29.46111893 33.37816853 26.76731527 C 29.27386557 27.49138811 27.75125987 N 29.70030207 33.03494396 28.09837738 C 29.23541988 34.66606960 24.77798341 C 29.51573367 34.63089609 26.14085162 C 29.46828551 26.67470444 29.03279602 H 29.26812774 35.61694253 24.24699144 H 29.65399373 25.61735707 28.80606528 H 29.76358679 35.52748395 26.70823245 H 29.93239987 29.34420781 28.67249513 H 30.14308952 27.37425264 27.08863136 H 30.35004576 27.04604654 29.57957069 18 Lattice="35.2431324 0.0 0.0 0.0 35.2431324 0.0 0.0 0.0 35.2431324" Properties=species:S:1:pos:R:3 dft_energy_ryd=-358.95042171 molecule_idx=1141 crystal_idx=985 pbc="F F F" N 16.42967526 15.33806417 -18.86958723 O 16.43666093 14.98713463 -20.23720166 C 17.09358684 16.49478314 -18.85864500 H 17.02439487 15.01893670 -22.67351962 C 17.11364122 15.99972493 -20.88131494 N 17.25084016 17.09204932 -17.59906579 N 17.20910510 15.91312289 -22.23206694 H 17.48964470 18.63159322 -12.52766554 N 17.54249025 16.95033814 -20.08640009 N 17.58966601 18.34726671 -15.16339712 H 17.86598129 16.53883338 -22.68455012 N 17.86928853 19.42602049 -13.02959280 N 17.92842684 18.16904145 -17.64275389 C 18.06219712 19.27362620 -14.36414558 C 18.09048218 18.76610497 -16.38412738 H 18.47513483 20.06116056 -12.52132766 O 18.81965143 20.23400313 -14.99895786 N 18.82830506 19.87736844 -16.36485340 10 Lattice="17.104167359999998 0.0 0.0 0.0 17.104167359999998 0.0 0.0 0.0 17.104167359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-137.79830245 molecule_idx=1142 crystal_idx=985 pbc="F F F" O 7.05485254 9.74148318 -9.40476064 H 7.55918630 7.84971079 -7.39083060 H 7.77330539 9.41755878 -6.53013493 C 8.22949554 8.70404333 -7.22685661 S 8.43203382 9.57134356 -8.82482227 H 8.50910391 7.30335887 -9.64426112 H 9.20931495 8.37828517 -6.85159492 C 9.20286343 8.15372970 -9.68619558 H 9.36215855 8.46422214 -10.72581647 H 10.16257546 7.91115434 -9.20961678 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1143 crystal_idx=985 pbc="F F F" H 4.54079659 4.69115662 -4.42927488 O 4.74343539 5.13456159 -5.27181208 H 5.71576802 5.17428180 -5.29891305 11 Lattice="19.525839480000002 0.0 0.0 0.0 19.525839480000002 0.0 0.0 0.0 19.525839480000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-176.20883948 molecule_idx=1144 crystal_idx=986 pbc="F F F" H 7.84257279 9.40856669 -9.89096380 H 8.44397273 10.25168089 -11.36413526 C 8.73066380 9.80129606 -10.40823973 H 8.95218328 11.21155015 -8.73265544 C 9.56399194 10.72263686 -9.50273331 O 9.61875368 8.67317631 -10.69846614 H 10.10832974 11.49021964 -10.08047726 N 10.47312645 9.72904292 -8.93031780 C 10.61833355 8.63965297 -9.75288148 H 11.24999862 9.97437735 -8.32520386 S 11.76223798 7.46196470 -9.67809058 11 Lattice="19.13645412 0.0 0.0 0.0 19.13645412 0.0 0.0 0.0 19.13645412" Properties=species:S:1:pos:R:3 dft_energy_ryd=-148.33160172 molecule_idx=1145 crystal_idx=987 pbc="F F F" H 7.91546739 11.31331248 -9.76689465 H 8.08051011 9.64909188 -7.84060534 C 8.68485158 10.54742342 -9.73002965 C 8.76181848 9.65599203 -8.69071025 H 9.64246889 11.11059706 -11.60027190 C 9.66626448 10.41488445 -10.75318859 N 9.74288432 8.71812971 -8.70128310 H 9.82451065 8.03170625 -7.95237660 N 10.62965673 9.51154353 -10.78318336 C 10.71907416 8.58538125 -9.74395708 O 11.55528568 7.68473046 -9.66029198 32 Lattice="39.12089832 0.0 0.0 0.0 39.12089832 0.0 0.0 0.0 39.12089832" Properties=species:S:1:pos:R:3 dft_energy_ryd=-507.3447912 molecule_idx=1146 crystal_idx=988 pbc="F F F" H 16.42683180 22.44609395 -21.35385177 O 17.11974325 20.89552543 -19.36465754 H 17.34387817 23.45882526 -20.19908307 C 17.40761500 22.88573268 -21.13315804 H 17.75487325 23.51651256 -21.95778206 O 18.25388743 19.19494022 -16.49291920 H 18.17283755 18.33909635 -18.90608204 C 18.13708824 20.89751983 -20.04637815 O 18.41305649 21.83845332 -21.00010620 H 18.56458341 18.47052414 -21.46203981 C 18.94432265 19.60932333 -17.41151491 C 19.09299372 18.92412583 -18.76417737 H 18.93601566 22.06102989 -15.97286678 C 19.27449880 19.88926797 -19.95342571 C 19.44872340 19.10199960 -21.27810372 H 19.54822824 19.80558571 -22.11439945 H 19.65047744 16.58946105 -20.20709255 H 19.72292444 20.63813512 -15.21856824 O 19.77636531 20.69686900 -17.32223579 C 19.78871038 21.37183675 -16.03167879 H 20.13184642 17.24115719 -17.84719978 H 20.19279077 20.47711686 -19.79492436 C 20.30876253 17.95995002 -18.65921365 C 20.52026674 17.23107694 -19.98928962 C 20.70028454 18.23405089 -21.12966284 H 20.73532875 21.92091933 -15.99842625 S 21.17772691 17.27324644 -22.61377405 H 21.20961289 18.54172569 -18.40872134 H 21.55782946 18.88767363 -20.89563879 S 22.00555261 16.15424332 -20.01433794 C 22.22054341 16.13153796 -21.76346772 S 23.28771392 15.14235737 -22.52113604 20 Lattice="33.9420942 0.0 0.0 0.0 33.9420942 0.0 0.0 0.0 33.9420942" Properties=species:S:1:pos:R:3 dft_energy_ryd=-274.7500583 molecule_idx=1147 crystal_idx=989 pbc="F F F" H 13.34416887 16.96958989 -14.09469207 C 14.35086837 17.28920845 -13.79060684 H 14.32130397 18.34188427 -13.48522382 H 14.65786658 16.67138982 -12.93363768 O 14.81129506 14.92061522 -15.27119870 N 15.28405494 17.14961174 -14.90194166 C 15.40986047 15.95760888 -15.53466746 H 15.85236263 17.92347680 -15.23560548 O 16.32208598 15.92958488 -16.61073288 N 16.99751667 17.17360082 -16.82667770 C 17.77663180 17.08136626 -17.86048527 S 17.88790235 15.60215859 -18.81047206 H 18.29319865 18.65869890 -19.22690599 H 18.36855823 19.09582566 -17.49346321 C 18.56866624 18.30329110 -18.22389418 H 19.26694563 15.13320025 -20.65757254 H 18.90543907 16.87982716 -20.64732400 C 19.18118141 16.02267539 -20.02125212 H 19.64577554 18.08647097 -18.23376626 H 20.14590433 16.20150176 -19.53146691 10 Lattice="18.02497536 0.0 0.0 0.0 18.02497536 0.0 0.0 0.0 18.02497536" Properties=species:S:1:pos:R:3 dft_energy_ryd=-164.83043437 molecule_idx=1148 crystal_idx=990 pbc="F F F" H 7.58766716 10.02959221 -10.09275395 O 8.05509194 8.33813879 -11.53580953 H 8.05928987 10.59585330 -8.48816639 N 8.18352590 9.95875085 -9.26487978 C 9.00844127 8.88887331 -9.19073530 S 9.04389650 7.82958213 -10.49110641 H 9.26088602 8.50078430 -7.08864362 C 9.87153338 8.65987160 -7.99228634 H 10.50260708 7.77346082 -8.14165050 H 10.52828848 9.52632029 -7.81519578 33 Lattice="35.97760908 0.0 0.0 0.0 35.97760908 0.0 0.0 0.0 35.97760908" Properties=species:S:1:pos:R:3 dft_energy_ryd=-373.32905622 molecule_idx=1149 crystal_idx=991 pbc="F F F" H 14.40057771 16.86820083 -18.57465931 H 14.55507010 16.81448458 -16.79181306 H 14.95056825 18.31865259 -17.67982070 C 14.98278418 17.22406266 -17.71529548 H 15.98670022 14.83700056 -18.80945787 H 16.15156293 14.79750373 -17.02778099 C 16.42769555 16.74631974 -17.88081745 C 16.55636211 15.22232461 -17.95465753 O 16.95285788 18.64560961 -19.18633775 O 17.01214615 17.16547858 -19.12206402 O 17.07068624 17.30332684 -16.72468752 H 17.31425632 20.92933989 -20.37027609 H 17.60892862 14.93547074 -18.05631892 H 17.69259498 20.97868002 -18.61717673 H 17.91851368 19.05442791 -15.10175795 H 17.91534147 18.84499254 -21.71114945 C 18.04251807 20.64431118 -19.60077619 C 18.23914455 19.12583251 -19.60344478 O 18.50258783 16.92204063 -16.76345282 C 18.67144758 18.57238580 -20.96410705 H 18.76216145 17.48138577 -20.91397824 C 18.95693461 18.70552675 -15.11578937 H 19.00788256 21.11588728 -19.82390283 O 19.03623500 19.17911181 -17.37856573 H 19.09188945 17.93197139 -14.34975812 C 19.28554197 18.09139122 -16.47857314 O 19.31403628 18.70313003 -18.75422964 H 19.63663046 19.00883369 -21.25027006 H 19.63131905 19.54519924 -14.90561156 C 20.71747082 17.55714760 -16.57309497 H 20.88248154 16.78793451 -15.80851842 H 20.89495776 17.13047982 -17.56649716 H 21.41010191 18.39154264 -16.40534655 62 Lattice="48.04453332 0.0 0.0 0.0 48.04453332 0.0 0.0 0.0 48.04453332" Properties=species:S:1:pos:R:3 dft_energy_ryd=-460.24701244 molecule_idx=1150 crystal_idx=992 pbc="F F F" H 19.66716771 21.50311390 22.21302170 H 19.92262950 23.85894798 21.92535080 H 20.31555275 23.40944087 19.48884080 H 20.48871120 25.15636516 19.85502930 H 20.55629657 24.89527951 23.99151951 H 20.74238531 19.25059757 22.51996011 C 20.74214191 21.37152902 22.08440087 C 20.91562876 24.15922394 20.02377970 C 20.95259405 23.86089768 21.53051653 C 21.34189320 20.12225602 22.25344011 C 21.54778156 22.47048962 21.75780302 C 21.61342578 24.82835642 23.68814659 H 21.67856971 26.90837718 28.16333188 N 21.68233213 24.93142912 22.22422995 H 21.93730750 24.13247847 19.61675241 H 21.95095809 26.93101884 24.03279594 H 22.00193893 23.86031584 24.07375541 N 22.32465785 25.86904500 25.80053554 C 22.39520885 25.96966885 24.33660683 H 22.66416285 24.86698622 21.93158898 H 22.69340719 27.89723461 26.09394366 C 22.72366380 20.00992693 22.09004096 H 22.73915218 24.97684358 26.09375235 C 22.76325138 26.86868559 27.99912068 N 22.88372504 22.36373976 21.60373636 C 23.06005061 26.93662982 26.49323321 H 23.15428806 25.92643692 28.41067675 H 23.24431249 27.70038897 28.53320316 H 23.23167851 19.05406921 22.22346399 H 23.43800305 25.95652293 23.95019622 C 23.46183508 21.15539209 21.76309646 C 24.57239716 26.87884033 26.27113596 H 24.59623231 22.07771283 24.08403751 H 24.80255156 28.98016411 25.81076855 H 24.78992157 20.33384690 19.50103338 H 24.87995460 22.10780082 19.62355787 C 24.97418261 21.09760453 21.54099868 N 25.15050593 25.67049516 26.43049554 C 25.27098595 21.16555081 20.03511280 H 25.29507957 23.05738822 21.94047966 C 25.31056327 28.02430912 25.94419156 H 25.34082086 20.13699685 21.94028633 H 25.37007729 23.16724761 26.10264739 C 25.63902743 22.06456407 23.69762901 N 25.70957577 22.16518747 22.23369926 H 26.03229775 24.17391682 23.96047707 H 26.08327790 21.10321327 24.00143879 H 26.09692933 23.90176216 28.41748573 N 26.35190696 23.10280404 25.81000423 H 26.35566757 21.12585427 19.87090342 C 26.42081289 23.20587665 24.34608820 C 26.48645284 25.56374362 26.27643055 C 26.69233971 27.91197865 25.78079646 C 27.08164081 24.17333508 26.50371844 C 27.11860551 23.87501316 28.01045540 C 27.29208721 26.66270889 25.94983697 H 27.29184514 28.78363745 25.51427660 H 27.47794042 23.13895195 24.04271197 H 27.54551970 22.87786908 28.17920809 H 27.71868460 24.62479603 28.54538960 H 28.11160600 24.17528560 26.10888518 H 28.36706353 26.53112204 25.82121504 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1151 crystal_idx=992 pbc="F F F" H 4.54487152 5.55058752 -4.65115814 O 4.77516806 4.67249697 -5.00252673 H 5.67996040 4.77691553 -5.34631514 27 Lattice="33.3205488 0.0 0.0 0.0 33.3205488 0.0 0.0 0.0 33.3205488" Properties=species:S:1:pos:R:3 dft_energy_ryd=-320.68746344 molecule_idx=1152 crystal_idx=993 pbc="F F F" H 13.18514215 14.97124440 -18.07904969 H 13.38051433 13.48657744 -16.08135757 C 13.99440600 15.12607048 -17.36600300 C 14.11521196 14.28054730 -16.21837074 C 14.96105564 16.10355224 -17.48319644 H 15.16111900 13.70699283 -14.42648712 H 15.06953175 18.17891194 -20.14193263 C 15.13549821 14.40137914 -15.26739057 C 15.64890656 17.26501757 -18.23724011 C 15.76785240 18.12925623 -19.30677678 C 15.97122569 16.20331316 -16.49151722 C 16.13169135 15.41265225 -15.38888446 C 16.62366454 17.30037212 -17.20704167 C 16.91098231 18.98909407 -19.27505007 H 17.05699489 19.68361661 -20.10299317 H 17.03048943 16.45602863 -13.69496920 C 17.27756914 15.69241897 -14.44873322 H 17.63951753 14.79903048 -13.91695407 C 17.73247933 18.09510392 -17.14001607 C 17.86484568 18.97843627 -18.25034585 H 18.31008406 18.59469271 -15.09426358 H 18.71825558 19.65538361 -18.31242897 C 18.64186934 17.97641243 -15.94294781 S 18.84828305 16.26768911 -15.25085629 O 19.13215406 15.36602622 -16.36074288 H 19.68965780 18.23538798 -16.15852940 O 19.78975782 16.43355148 -14.14468101 48 Lattice="56.624505840000005 0.0 0.0 0.0 56.624505840000005 0.0 0.0 0.0 56.624505840000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-574.29647955 molecule_idx=1153 crystal_idx=994 pbc="T T T" H 22.79649256 33.58319441 30.16591091 O 23.40913456 33.50228943 29.40286903 C 24.07638739 32.30957388 29.57628427 O 23.85441548 31.56605096 30.52242896 H 24.63187861 32.35286149 27.51277538 H 24.86741409 29.94869785 28.24728615 C 25.09257409 32.08697635 28.47704067 C 25.66836228 30.67046539 28.47094426 H 26.03591747 30.42138905 29.47515206 H 26.30114225 28.27101711 34.50802828 H 25.89588337 32.82707096 28.63225953 O 26.92561752 28.33072286 33.75311717 H 26.58157271 28.35155447 27.24718797 H 26.46082344 30.75159202 26.43272041 C 26.80478956 30.52057520 27.45258210 H 27.25464655 26.55742247 31.04509680 C 27.36747361 29.11325068 27.45003843 C 27.63595042 27.15115637 33.75249362 O 27.45153338 26.27512990 34.58817518 H 27.69262749 26.80009097 28.51141482 H 27.62949532 31.21046778 27.68825625 H 27.50962841 28.30039250 31.20861472 O 27.92559338 28.84352711 28.74237287 H 28.15326792 26.94163448 26.29554546 C 28.01941531 27.32857676 31.23256228 O 28.37583596 29.00096324 26.43684729 C 28.63932770 27.09949223 32.62230089 C 28.49675600 27.52947304 28.76154984 H 29.13247456 26.12133191 32.67662376 C 28.96053030 27.68782467 26.47375498 C 29.08827136 27.27663565 30.13285031 H 29.55950434 27.81390534 24.44675642 H 29.40071253 27.87422245 32.81025276 H 29.58177684 26.29294980 30.11282894 O 29.52500058 27.42605428 27.76682218 C 30.04517625 27.62539240 25.41654790 H 29.86327610 28.03861793 30.31045530 H 30.11519621 25.45672498 25.20852476 H 30.73878613 28.46012801 25.60100081 C 30.80619430 26.29503221 25.38647183 H 31.42670666 26.46740568 23.29528911 H 31.27349523 26.10880168 26.36219807 C 31.87525731 26.31432460 24.29085830 H 32.56895837 27.16070705 24.43305892 C 32.71169403 25.05509324 24.23752393 O 32.65264957 24.10634651 25.00725840 O 33.59604365 25.09538367 23.18047120 H 34.10313455 24.25630461 23.21739228 11 Lattice="17.92125216 0.0 0.0 0.0 17.92125216 0.0 0.0 0.0 17.92125216" Properties=species:S:1:pos:R:3 dft_energy_ryd=-202.12064257 molecule_idx=1154 crystal_idx=995 pbc="F F F" N 7.97665427 7.85962750 -9.31645686 H 8.12225335 8.03191059 -11.36782566 N 8.18486586 8.08782652 -6.91677301 C 8.47350998 8.41781148 -10.40661671 C 8.47960212 8.42012767 -8.17472612 O 8.95745643 8.95745749 -6.16722821 C 9.43531070 9.49478713 -8.17472643 C 9.44140479 9.49710090 -10.40661643 N 9.73004677 9.82708867 -6.91677292 H 9.79266259 9.88300104 -11.36782583 N 9.93825869 10.05528658 -9.31645733 17 Lattice="26.547582600000002 0.0 0.0 0.0 26.547582600000002 0.0 0.0 0.0 26.547582600000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-226.5666593 molecule_idx=1155 crystal_idx=996 pbc="F F F" O 10.19318212 10.91896882 -11.51208393 H 10.93658264 13.49208764 -11.25487683 C 11.08498307 11.54835927 -12.05014684 N 11.44386026 12.88330033 -11.88594166 O 11.97483683 11.00941475 -13.00065621 C 12.52509830 13.21218622 -12.70116780 C 12.84464718 12.03292568 -13.38656559 H 12.98487256 15.31108750 -12.37382488 C 13.23824949 14.38895832 -12.89790984 C 13.89067334 11.97527837 -14.29004132 H 14.13729562 11.05526167 -14.81701109 C 14.30874926 14.35261898 -13.81950973 C 14.62279547 13.15503413 -14.49768046 H 15.01113752 16.22334233 -13.35696676 N 15.02044092 15.53005528 -14.10101452 H 15.45216757 13.15008966 -15.20632719 H 15.95536536 15.38596857 -14.47321301 27 Lattice="34.30581336 0.0 0.0 0.0 34.30581336 0.0 0.0 0.0 34.30581336" Properties=species:S:1:pos:R:3 dft_energy_ryd=-265.67892299 molecule_idx=1156 crystal_idx=997 pbc="F F F" H 13.36199805 17.87239799 -18.00911422 H 13.38768818 19.51377907 -17.28722025 C 13.98820179 18.75434700 -17.80149818 H 14.27558175 19.42280500 -15.33818710 H 14.33165609 19.15019590 -18.76742261 N 15.12452405 18.40830641 -16.94987275 C 15.22410081 18.93440612 -15.59093131 H 15.42094489 18.12457636 -14.87476331 N 15.96848411 17.15446351 -18.71163605 H 16.04538176 19.66416056 -15.49986211 C 16.11384620 17.60334774 -17.43692730 H 16.23983555 16.30649227 -21.01704024 N 16.90487886 15.86590036 -20.39153828 C 16.99056023 16.37355582 -19.11812406 N 17.14743042 17.33118825 -16.60579976 H 17.75059416 15.46808118 -20.78424832 C 18.09007674 16.51839081 -17.14070303 N 18.07858441 16.01798661 -18.40335318 H 18.45722267 17.30905982 -14.73481194 N 19.14825606 16.16404322 -16.34244510 C 19.36534609 16.78170716 -15.04092054 H 19.61167235 16.00184034 -14.30322960 H 19.87578205 14.66753493 -17.62150798 H 20.20474584 17.49968885 -15.08099982 C 20.25016299 15.36729208 -16.86784493 H 20.70473311 14.81206943 -16.03471366 H 21.02652652 16.00119888 -17.33410005 30 Lattice="50.64533964 0.0 0.0 0.0 50.64533964 0.0 0.0 0.0 50.64533964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-568.95273044 molecule_idx=1157 crystal_idx=998 pbc="F F F" O 22.71861924 27.99473292 -25.24965567 N 22.84407194 28.16575825 -26.61940301 H 23.13940864 26.95257105 -32.24436368 H 23.42875962 28.69278089 -32.01549330 N 23.59993831 27.06224753 -24.75833362 N 23.50270637 27.82455327 -29.40837749 C 23.87211912 27.69721469 -31.89742354 C 23.83501049 27.36476499 -26.97964404 C 24.18189335 27.45936936 -30.46512037 C 24.29715933 26.65966089 -25.81342351 C 24.23559283 27.25834286 -28.37883068 H 24.77565002 27.60848655 -32.51069362 N 25.31362729 24.04361616 -21.87434358 N 25.24517633 24.86202690 -24.87626788 O 25.33645182 23.91184417 -20.47564866 O 25.29382898 26.71846587 -30.15433770 N 25.38485821 25.76769288 -25.75434972 N 25.31631174 26.58688596 -28.75556647 H 25.85436172 23.02145634 -18.11979261 C 26.39450245 23.37245204 -22.25137659 C 26.33302919 23.97012501 -24.81699702 C 26.44866661 23.17138166 -20.16503943 C 26.79510245 23.26581565 -23.65042943 C 26.75807067 22.93288617 -18.73281887 N 27.12771038 22.80630454 -21.22198478 N 27.03017105 23.56703448 -25.87183665 H 27.20119011 21.93717698 -18.61489165 H 27.49071584 23.67730335 -18.38540257 N 27.78596182 22.46449392 -24.01016956 O 27.91137657 22.63459724 -25.38002663 24 Lattice="38.340381240000006 0.0 0.0 0.0 38.340381240000006 0.0 0.0 0.0 38.340381240000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-404.04259638 molecule_idx=1158 crystal_idx=999 pbc="F F F" H 14.75035880 18.48673153 -20.08252810 H 14.89195436 19.19335090 -21.71902048 C 15.38850777 18.56079426 -20.97180671 H 15.56060035 17.56558564 -21.40016023 S 16.84120712 16.87650313 -18.92216005 S 16.95863320 19.40678631 -20.60214058 H 17.50293589 15.32735019 -17.26924337 C 17.71551026 18.31737003 -19.42460680 C 18.04375188 16.12941069 -17.78794017 H 18.40290937 16.88241362 -17.07773146 H 18.89337637 15.72121622 -18.34730582 N 18.89200944 18.57496691 -18.92562931 N 19.44005551 19.75726466 -19.40660144 H 19.43891636 22.61086492 -19.98498795 H 19.92935246 21.44970015 -21.25455355 C 20.28855030 22.20263735 -20.54431156 C 20.61667197 20.01495250 -18.90756909 H 20.82926759 23.00473488 -21.06301699 S 21.37340493 18.92547007 -17.73006946 S 21.49108929 21.45563665 -19.41009870 H 22.77145043 20.76654957 -16.93182991 C 22.94352534 19.77133721 -17.36017348 H 23.44008291 19.13876105 -16.61296864 H 23.58173597 19.84546934 -18.24940408 23 Lattice="33.2342892 0.0 0.0 0.0 33.2342892 0.0 0.0 0.0 33.2342892" Properties=species:S:1:pos:R:3 dft_energy_ryd=-247.42002498 molecule_idx=1159 crystal_idx=1000 pbc="F F F" H 14.60688204 15.76988933 -12.40154635 H 15.10476277 14.64388287 -14.55152965 C 15.19472819 16.28849503 -13.16319136 C 15.48033815 15.65169191 -14.37007793 N 15.59306178 17.53973012 -12.85314451 H 15.93625776 18.19947757 -17.50555820 C 16.24412873 16.32641158 -15.34405335 C 16.31960276 18.17909560 -13.79211807 C 16.55283818 17.63034360 -18.19829575 H 16.57984295 19.19039692 -19.68856942 N 16.61284418 13.21272198 -16.61286193 N 16.61285047 14.36123923 -16.61285934 C 16.61294376 15.68269623 -16.61277894 H 16.64586903 19.19041181 -13.53713923 C 16.67279303 17.63039097 -15.02739439 C 16.90619255 18.17905803 -19.43345250 C 16.98149168 16.32645246 -17.88163036 H 17.28943319 18.19947619 -15.72016179 N 17.63264036 17.53973121 -20.37255987 C 17.74536241 15.65171020 -18.85570740 C 18.03090123 16.28844054 -20.06253642 H 18.12093590 14.64388769 -18.67418627 H 18.61881930 15.76988944 -20.82416748 26 Lattice="34.6419612 0.0 0.0 0.0 34.6419612 0.0 0.0 0.0 34.6419612" Properties=species:S:1:pos:R:3 dft_energy_ryd=-375.41386491 molecule_idx=1160 crystal_idx=1001 pbc="F F F" O 15.79298555 16.95186430 -20.73503503 O 15.91846640 19.14567170 -20.90973564 N 16.08702344 18.08145712 -20.29047127 H 16.32788620 15.05782247 -19.29245040 H 16.35615417 13.15354317 -16.50013283 C 16.66962335 18.13288546 -18.94117480 C 16.73391680 15.58364139 -18.43970780 H 16.78629886 20.26434046 -18.96493324 C 16.91182343 16.94211947 -18.20327478 H 16.98427382 13.00415459 -18.16805489 C 16.97986795 19.35748370 -18.39785101 C 17.16123589 13.45298793 -17.18458791 N 17.19433994 14.90843879 -17.32728312 O 17.35336245 21.77181332 -17.29644719 C 17.49899194 17.07709903 -16.87666431 C 17.54860475 19.45344309 -17.10147609 C 17.65273559 15.77106929 -16.37430763 H 17.77943462 19.00311616 -14.24854005 N 17.82350156 20.83066894 -16.63302364 C 17.82451853 18.33344497 -16.29772839 H 18.06021364 15.40309578 -15.44092197 H 18.12111071 13.09576035 -16.79186181 C 18.39259094 18.37008697 -14.90563187 H 18.44097933 17.36012508 -14.48307194 O 18.51218585 20.98181297 -15.60544746 H 19.39458122 18.81876048 -14.89689196 28 Lattice="33.75761508 0.0 0.0 0.0 33.75761508 0.0 0.0 0.0 33.75761508" Properties=species:S:1:pos:R:3 dft_energy_ryd=-375.33134606 molecule_idx=1161 crystal_idx=1002 pbc="F F F" H 13.08130756 18.33936503 -16.10152853 H 13.12080445 16.56046438 -16.04353851 C 13.64575526 17.44999220 -16.42268369 H 13.66039888 17.41807711 -17.52087489 H 14.47476018 16.74547889 -13.90112745 H 14.53456125 18.52814828 -13.99684587 C 15.03081664 17.59717698 -14.31466269 C 15.06814811 17.52511975 -15.85024008 H 15.32531143 19.65257449 -15.97570195 S 15.83402833 15.88523958 -16.34588068 C 15.83869696 18.75353342 -16.35449753 S 15.98004757 18.96452777 -18.17024328 H 16.04873728 17.58587337 -13.89999249 H 16.86349346 18.75120274 -15.95727870 H 16.96030745 16.40232791 -18.91680316 H 17.60599552 14.09530604 -18.19379414 S 17.83970057 16.08851871 -15.98682810 S 17.94092569 18.55692783 -18.57961309 C 17.99816710 16.73543784 -18.77983920 H 18.54801832 16.54339588 -19.71599154 C 18.64114063 14.44626823 -18.07923448 C 18.67104907 15.92597030 -17.66225836 H 19.15844905 14.32308284 -19.04463060 H 19.14286121 13.82264692 -17.32710786 C 20.11112958 16.38403412 -17.39522176 H 20.15167767 17.46035219 -17.17870152 H 20.54303704 15.83197247 -16.54736167 H 20.72680940 16.17312041 -18.28365375 46 Lattice="56.81115468 0.0 0.0 0.0 56.81115468 0.0 0.0 0.0 56.81115468" Properties=species:S:1:pos:R:3 dft_energy_ryd=-830.96580757 molecule_idx=1162 crystal_idx=1003 pbc="F F F" N 22.92296161 28.93929623 22.26570638 N 23.87088540 29.01694609 22.91227322 H 24.50366383 27.81590157 25.09840587 H 24.52315551 29.56664717 25.52700178 N 24.96127249 29.15050492 23.48199659 C 24.99620040 28.78290619 24.91679211 O 26.32814281 28.40353070 26.77500293 C 26.47247630 28.66385941 25.33523929 N 26.56211506 31.09975733 25.73179382 N 26.55235043 26.21602972 24.89877870 N 26.66987666 32.19363107 25.16236557 N 26.68957897 33.26203115 24.73609224 H 26.98394502 27.71296666 23.49733417 N 27.07402569 28.22668676 28.90089982 C 27.16626085 27.51865876 24.56522247 C 27.24882528 29.96228397 25.07743028 N 27.30121450 25.36811519 25.40147119 C 27.39312932 28.24655038 27.58696109 H 27.30521226 30.10279436 23.98695122 N 27.88300489 24.48666385 25.85779735 N 28.08277721 28.11299650 29.75615904 H 28.24427463 27.52551167 24.76275417 H 28.26894347 29.85769098 25.47733786 H 28.58952913 26.92747283 31.81936115 H 28.61566452 29.42075548 31.69997165 N 28.63484766 28.06633708 27.07820680 N 29.18775823 23.63985505 31.75257230 C 29.33390065 28.03420842 29.24570173 N 29.27086219 32.68022787 30.99663528 N 29.64093904 27.95475917 27.92932197 C 29.63172013 26.96386311 32.16470776 H 29.65109675 27.14885953 33.25178903 C 29.69395181 29.45726919 31.90934806 N 29.68623421 24.67427024 31.82321537 N 29.73174140 31.63359924 31.12720073 H 29.85391244 29.57141591 32.99471399 C 30.36067119 28.13675488 31.49335361 N 30.34963090 30.56336018 31.17621779 N 30.35965895 25.71101929 31.86302502 O 30.42179394 27.97488716 30.03627427 C 31.86406948 28.14323904 31.83788739 N 32.00954256 28.28627777 33.30445486 H 32.32684257 29.00106939 31.32808565 H 32.30754146 27.20720662 31.47251346 N 32.95205224 27.67429083 33.82202934 N 33.78597919 27.16127441 34.42587900 12 Lattice="19.724765759999997 0.0 0.0 0.0 19.724765759999997 0.0 0.0 0.0 19.724765759999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-190.05325771 molecule_idx=1163 crystal_idx=1004 pbc="F F F" H 7.66707075 9.61702411 -9.07317043 O 8.30972086 12.01986585 -9.55767778 N 8.62231188 9.72275932 -9.41536165 O 8.87734896 7.43996545 -9.23848498 C 9.02338218 11.02499687 -9.69301438 C 9.37978252 8.52612431 -9.54566173 N 10.34773395 11.10019116 -10.14992310 C 10.72959476 8.74229078 -10.05240127 H 10.67514567 12.03649980 -10.36770753 C 11.15876547 9.99947513 -10.32801374 H 11.36722569 7.87574683 -10.19573537 H 12.15994185 10.21308490 -10.70087263 20 Lattice="30.40058196 0.0 0.0 0.0 30.40058196 0.0 0.0 0.0 30.40058196" Properties=species:S:1:pos:R:3 dft_energy_ryd=-241.30406817 molecule_idx=1164 crystal_idx=1005 pbc="F F F" S 13.05863987 12.29526733 -15.40814193 H 13.82990336 14.72252601 -16.82754474 H 13.94183539 11.86367496 -13.35009818 C 14.14919207 13.57751374 -15.06357617 C 14.41252623 14.66447769 -15.90664833 N 14.62719767 12.54237660 -12.96781978 C 14.86865638 13.58313791 -13.78770302 H 15.05063009 12.45970303 -12.05191176 N 15.36587371 16.63030866 -17.81983709 C 15.31738748 15.71304962 -15.56928873 H 15.06439718 15.72205155 -18.15780652 C 15.57101695 16.77216646 -16.48217858 H 15.15201308 17.43935015 -18.39517337 C 15.76723900 14.62404170 -13.44841040 N 16.01770723 17.99806153 -16.07742749 H 16.14385697 18.14486293 -15.08181518 C 15.99337931 15.67703399 -14.31601842 H 16.59572533 18.55337830 -16.70262710 H 16.30467961 14.57242498 -12.49968142 H 16.74752555 16.42397527 -14.06567419 18 Lattice="24.721578 0.0 0.0 0.0 24.721578 0.0 0.0 0.0 24.721578" Properties=species:S:1:pos:R:3 dft_energy_ryd=-264.70081627 molecule_idx=1165 crystal_idx=1006 pbc="F F F" H 10.54329524 13.05672048 -14.73134916 H 10.79755878 14.95734772 -12.82132381 H 11.06436225 10.87887138 -12.53971289 H 11.24616973 12.67964324 -10.77817890 C 11.32742860 13.17567762 -13.98780920 C 11.45257557 14.11746102 -13.04023518 C 12.03777048 11.37131351 -12.43820341 C 12.15387014 12.45343801 -11.34789516 C 12.45454289 12.18431617 -13.73066359 C 12.65222942 13.69428723 -12.20238326 H 12.83673973 11.57414052 -14.55399377 C 13.10803026 10.35280078 -12.08534755 C 13.24346544 11.95621841 -10.41841540 H 13.21402844 14.44608890 -11.64171171 O 13.49618673 13.02972237 -13.17625361 O 13.40513345 9.33637563 -12.66807517 O 13.65190360 12.45576281 -9.39594659 O 13.78966162 10.75476659 -10.91745396 19 Lattice="26.216568 0.0 0.0 0.0 26.216568 0.0 0.0 0.0 26.216568" Properties=species:S:1:pos:R:3 dft_energy_ryd=-309.91181419 molecule_idx=1166 crystal_idx=1007 pbc="F F F" H 10.99794337 13.60221564 -13.73948975 H 11.40238707 11.67846204 -12.10267118 H 11.67710957 12.20184890 -14.59648490 C 11.88823865 12.96563724 -13.83570265 C 12.21652385 12.29929894 -12.49021873 O 12.27003313 13.19839582 -10.22487202 C 12.51645587 13.35270142 -11.41512995 H 12.96655836 14.31994136 -15.21091859 N 13.10808285 14.53420299 -11.88579176 C 13.10407508 13.80891840 -14.25308868 H 13.30122665 15.24691642 -11.17797682 C 13.39632681 14.89491095 -13.21005979 C 13.44278874 11.38709943 -12.62524319 O 13.59204069 10.34354803 -12.00122179 O 13.85140677 15.99974429 -13.48192454 N 14.41694942 11.83585406 -13.52971985 C 14.35680967 12.93488699 -14.39887336 H 15.24367978 11.24131522 -13.62342044 O 15.25564563 13.15838379 -15.20147392 40 Lattice="36.026983439999995 0.0 0.0 0.0 36.026983439999995 0.0 0.0 0.0 36.026983439999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-312.06329413 molecule_idx=1167 crystal_idx=1008 pbc="F F F" H 14.30903863 17.47795590 17.80304268 H 14.51343621 15.97837571 16.85559346 H 14.60153822 17.56433092 16.05516885 C 14.86047523 17.01775684 16.97214061 H 15.18496893 17.09501311 19.72081443 H 15.63572041 14.87790036 18.81620515 H 15.61039841 19.31228878 18.96037080 C 16.26080432 17.29618507 19.60817918 C 16.36611531 17.04764827 17.18635935 C 16.52413504 18.70508796 19.00759236 O 16.59623618 14.98362765 18.68275644 H 16.66287148 16.75920375 15.03877544 H 16.74121306 17.14195949 20.58197637 O 16.73109329 19.44691473 16.63118889 H 17.31867557 20.19281302 16.86362083 C 16.85541900 16.37780651 18.52251960 C 17.00070654 18.40467879 17.56735352 C 17.18021610 16.53208235 15.98022132 H 17.28383968 19.26441054 19.57221246 H 17.30080980 15.44064644 16.04616373 C 18.40125429 16.61908174 18.45890744 C 18.49142008 17.86629239 17.50960866 C 18.53559701 17.28786319 16.07884741 H 18.58321754 18.08731157 15.33028721 H 18.91822762 15.97038380 20.51594240 H 18.83596939 15.73680579 17.95558595 C 19.06484186 16.77403864 19.79134107 H 19.41019417 16.63503526 15.95224885 H 19.41893090 19.92110757 15.95964026 C 19.51899982 18.90647323 17.86221657 C 19.82653367 17.83857862 20.10240372 C 19.85490786 19.92610948 16.95933885 C 20.11200018 18.91363977 19.15119517 H 20.29839741 17.91012577 21.08559556 C 20.76284433 20.93697907 17.30719182 C 21.01556437 19.93600844 19.49013088 H 21.01852915 21.71007086 16.58207538 C 21.34526290 20.94140175 18.57747130 H 21.46951642 19.92569467 20.48311633 H 22.05832523 21.71855774 18.85284530 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1168 crystal_idx=1008 pbc="F F F" H 4.47477033 5.59029444 -5.08755251 O 4.90550687 4.83396675 -4.65169262 H 5.61972280 4.57573882 -5.26075487 18 Lattice="23.749173 0.0 0.0 0.0 23.749173 0.0 0.0 0.0 23.749173" Properties=species:S:1:pos:R:3 dft_energy_ryd=-153.48822856 molecule_idx=1169 crystal_idx=1009 pbc="F F F" H 9.12320967 12.00442858 -11.47842482 H 10.03604698 13.18323723 -13.47089807 C 10.15421968 11.85410758 -11.80084398 H 10.53473640 10.33942015 -10.25368403 C 10.64245581 12.49763971 -12.87890337 C 11.02121519 10.99848936 -10.97281322 C 12.12884315 12.37683742 -13.20616639 C 12.31353627 10.45449038 -11.59298903 H 12.36318541 12.66414368 -14.23642791 C 12.42467018 11.52768419 -10.50304339 C 12.59244919 10.93506003 -12.96841642 H 12.61946100 9.43573996 -11.35940064 H 12.72563978 11.16648821 -9.52011569 C 12.76762416 13.29826598 -12.16924998 C 12.87250779 12.87586894 -10.89418916 H 13.03316856 14.31282844 -12.46711535 O 13.13783665 10.25548164 -13.84023602 H 13.23371763 13.54431205 -10.11160606 18 Lattice="28.18879056 0.0 0.0 0.0 28.18879056 0.0 0.0 0.0 28.18879056" Properties=species:S:1:pos:R:3 dft_energy_ryd=-405.80694328 molecule_idx=1170 crystal_idx=1010 pbc="F F F" O 12.14669396 16.82087766 -12.77363155 O 12.35088125 15.31520572 -11.17600504 N 12.55666575 15.74504278 -12.31848486 H 13.07279983 16.20968227 -14.92479302 C 13.36717037 14.88466867 -13.23501526 C 13.51842341 15.28712131 -14.55984936 H 13.80972387 13.41921887 -11.69658767 O 13.90163056 15.93051670 -17.18146145 C 13.93217148 13.71228631 -12.73709553 C 14.25787530 14.45995192 -15.40159934 N 14.43387494 14.86936834 -16.82976816 C 14.66034267 12.92537584 -13.62741890 C 14.83461923 13.26835610 -14.96725207 O 15.09985253 14.11772346 -17.55346435 N 15.27453364 11.65938962 -13.12372960 O 15.28633431 11.49002095 -11.89724015 H 15.39337961 12.63089638 -15.64882477 O 15.72535943 10.87662926 -13.97011089 14 Lattice="20.35149732 0.0 0.0 0.0 20.35149732 0.0 0.0 0.0 20.35149732" Properties=species:S:1:pos:R:3 dft_energy_ryd=-166.38571045 molecule_idx=1171 crystal_idx=1011 pbc="F F F" S 8.15386199 9.12565117 -8.75666423 H 8.69058444 8.68111266 -11.18121878 H 9.33180131 9.87095701 -12.36465760 C 9.51988964 10.01110535 -9.18447967 C 9.58890107 9.20562026 -11.52529233 H 9.61226337 10.92183044 -7.38286510 N 10.14278671 10.80532925 -8.24028247 N 10.12380429 9.98850316 -10.41355034 H 10.33607725 8.47138594 -11.86655982 H 10.74550735 11.57496632 -8.51789572 H 11.09261370 11.87411176 -10.66713755 C 11.31479618 10.79186950 -10.69016968 H 11.68008006 10.54727979 -11.69357576 H 12.11522457 10.57846931 -9.96384288 14 Lattice="17.11792656 0.0 0.0 0.0 17.11792656 0.0 0.0 0.0 17.11792656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.29345728 molecule_idx=1172 crystal_idx=1011 pbc="F F F" H 6.35429129 8.06546380 -7.70762467 H 7.48772550 6.91969028 -8.51111703 H 6.76723118 8.63862529 -10.16869370 C 7.34178375 7.96606938 -8.17877455 C 7.47390562 8.90787696 -9.37181032 H 7.27964139 9.94733956 -9.04248922 O 8.31746830 8.28935553 -7.16751625 O 8.79452621 8.82262501 -9.94447347 H 9.83236176 7.16465055 -8.06949916 C 9.63808921 8.20411145 -7.74017841 C 9.77020420 9.14591873 -8.93321293 H 10.34475225 8.47337755 -6.94329150 H 9.62425387 10.19229930 -8.60088361 H 10.75769239 9.04652351 -9.40436210 24 Lattice="27.250889400000002 0.0 0.0 0.0 27.250889400000002 0.0 0.0 0.0 27.250889400000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-211.41170577 molecule_idx=1173 crystal_idx=1012 pbc="F F F" H 12.68130638 14.27997782 -10.30647952 H 12.69812535 11.87956382 -10.70796691 H 12.78736172 15.38750335 -16.53670906 H 12.80577114 13.00919193 -16.99642161 O 13.53676803 10.98712437 -14.09615992 H 13.56415526 10.70340463 -11.74429135 C 13.58767792 14.61656971 -10.83478067 C 13.58993785 12.21264728 -13.87794665 C 13.57629503 11.72717092 -11.35513773 C 13.59375962 12.72842520 -12.47528859 H 13.61400398 15.71134923 -10.84452029 C 13.61103327 14.06747079 -12.23315803 C 13.63635627 13.17990896 -15.01423309 H 13.63338492 11.53603849 -16.40286988 C 13.65362962 14.51897196 -14.77209874 C 13.67109355 15.52021587 -15.89225123 C 13.65745166 15.03475187 -13.36943938 C 13.65971120 12.63082156 -16.41260659 H 13.68323323 16.54398400 -15.50309760 O 13.71062009 16.26025402 -13.15123160 H 14.44161773 14.23819823 -10.25096548 H 14.46002730 11.85988568 -10.71068065 H 14.54926300 15.36782435 -16.53942192 H 14.56608197 12.96741194 -16.94090972 13 Lattice="20.30360472 0.0 0.0 0.0 20.30360472 0.0 0.0 0.0 20.30360472" Properties=species:S:1:pos:R:3 dft_energy_ryd=-176.2319357 molecule_idx=1174 crystal_idx=1013 pbc="F F F" H 8.24669792 9.06262846 -9.11934227 S 8.70535896 8.56464410 -11.37488792 H 9.11829560 11.22739624 -10.07027764 C 9.18850548 9.09863567 -9.68466525 C 9.80094679 10.50414129 -9.59851478 H 9.95728099 8.45519652 -11.87663481 H 9.86219383 8.34618051 -9.24912783 H 9.89679372 10.78517434 -8.53681880 H 11.04273998 12.87422456 -10.94349550 H 11.12185674 10.29102923 -11.31968519 C 11.17683253 10.58921751 -10.26369052 S 11.95382942 12.24559274 -10.16354726 H 11.89073416 9.91800496 -9.76137823 7 Lattice="15.3999846 0.0 0.0 0.0 15.3999846 0.0 0.0 0.0 15.3999846" Properties=species:S:1:pos:R:3 dft_energy_ryd=-229.6271418 molecule_idx=1175 crystal_idx=1014 pbc="F F F" S 6.22105568 9.65625072 -7.63261334 S 6.86782586 6.88286729 -6.41449463 C 7.06963734 8.25504739 -7.49362889 N 8.22577404 6.03338440 -7.07569321 N 8.17411494 7.88211583 -8.25578963 H 8.54665452 8.47632050 -8.99583226 N 8.77579131 6.69486752 -8.01280168 19 Lattice="27.66694644 0.0 0.0 0.0 27.66694644 0.0 0.0 0.0 27.66694644" Properties=species:S:1:pos:R:3 dft_energy_ryd=-211.78045837 molecule_idx=1176 crystal_idx=1015 pbc="F F F" H 11.06789889 12.86588620 -13.47383312 H 11.55168250 12.16173293 -15.04754450 H 11.46421136 11.12037029 -13.58568717 C 11.71537993 12.12359140 -13.95415121 N 13.09960982 12.41865829 -13.59754087 H 13.08013856 16.28465814 -14.39664577 H 13.19040481 16.18391775 -12.62190762 N 13.36078144 13.75178939 -13.59762474 H 13.70695070 10.47655868 -14.04779719 C 13.76517345 16.36570175 -13.54005368 C 14.12596652 11.48905670 -14.06851970 H 14.24770795 17.34863480 -13.51602301 N 14.59440489 14.02498610 -13.74546321 H 14.44790896 11.74117607 -15.09599546 H 15.00586840 11.54277567 -13.41582492 N 14.83652180 15.38241406 -13.66658234 C 16.16503708 15.75114158 -13.78359785 O 16.56780387 16.91698767 -13.77079478 H 16.81985041 14.86326385 -13.88771436 28 Lattice="35.71020432 0.0 0.0 0.0 35.71020432 0.0 0.0 0.0 35.71020432" Properties=species:S:1:pos:R:3 dft_energy_ryd=-360.23166274 molecule_idx=1177 crystal_idx=1016 pbc="F F F" S 15.29750614 15.41454136 -19.43387655 H 15.29161738 19.12549342 -16.64702197 N 16.16073409 18.66456089 -16.91969006 S 16.39154950 18.35739570 -14.29660431 C 16.45434647 16.33580987 -18.67883606 H 16.58313043 20.97369361 -18.09440797 C 16.58649160 18.82957351 -18.27976850 C 16.73994417 20.13330346 -18.77153475 C 16.74739233 17.72299418 -19.13578286 C 16.90967008 18.22177643 -15.86871258 H 16.97453383 14.91495993 -17.34940297 C 17.10016391 20.34562174 -20.10293752 C 17.10626385 17.95334772 -20.47535972 N 17.17293717 15.88038598 -17.61501478 H 17.22183160 21.36239887 -20.47664682 H 17.21011928 17.09275942 -21.13546082 C 17.29651531 19.24957529 -20.95336072 H 17.57629524 19.40895055 -21.99489824 C 18.22832732 17.61171191 -16.19468609 C 18.33818092 16.49381347 -17.04331463 H 19.29847968 18.95831128 -14.90897482 C 19.39422404 18.11331071 -15.58997798 C 19.58336318 15.89278011 -17.27056847 H 19.63459712 15.01790880 -17.91932327 C 20.63641146 17.52879332 -15.83635292 C 20.73411784 16.41249884 -16.67664964 H 21.52921655 17.93559937 -15.36197105 H 21.70191926 15.94800999 -16.86874337 27 Lattice="30.31220556 0.0 0.0 0.0 30.31220556 0.0 0.0 0.0 30.31220556" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.9544213 molecule_idx=1178 crystal_idx=1017 pbc="F F F" O 12.36272638 14.52221022 -15.62774857 H 12.94171431 16.24432153 -13.36685896 H 13.32359288 14.51961609 -13.31166043 N 13.49144847 14.24154761 -16.04447630 O 13.76482736 13.22587527 -16.72099010 C 13.76333693 15.51975319 -13.28266985 H 14.24799914 15.65910522 -12.30460744 O 14.98470742 17.16561957 -17.12872414 H 14.54307482 17.93137300 -14.31396521 H 14.52586229 13.00439968 -13.98885320 C 14.62990665 15.18337026 -15.75843196 C 14.79402316 15.78650990 -14.37363876 C 15.01369228 15.93352177 -17.04698939 C 15.35614436 17.19723886 -14.23405815 C 15.56239263 13.25081348 -14.24262131 N 15.44227214 15.12220473 -18.05823213 C 15.72798514 14.64417235 -14.82757794 H 15.81428828 17.29098928 -13.23762491 H 15.60258572 15.55461513 -18.96348417 H 15.29738290 14.11662934 -17.99633728 H 15.91437265 12.49658686 -14.96155362 H 16.09803697 17.45039020 -14.99415111 H 16.16674620 13.16362979 -13.32742252 C 17.17134770 14.94153964 -15.19948109 H 17.29015002 15.90479681 -15.70784981 H 17.55562693 14.15681582 -15.86767986 H 17.79324721 14.95184517 -14.29180267 23 Lattice="24.591341879999998 0.0 0.0 0.0 24.591341879999998 0.0 0.0 0.0 24.591341879999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-314.26109319 molecule_idx=1179 crystal_idx=1018 pbc="F F F" H 10.34162221 11.93566967 -13.14056935 H 10.39832281 13.58210748 -11.35848809 O 10.45900200 10.66080124 -11.19603065 C 11.38535447 12.15813627 -13.38872417 C 11.42936406 13.89540540 -11.56977715 H 11.46473586 14.34292531 -13.76247168 H 11.51045408 14.96711991 -11.34779510 H 11.54631818 11.93392563 -14.45153352 N 11.64181630 10.42764765 -11.45444397 C 11.82576195 13.60057940 -13.04034228 H 12.01805083 12.40250622 -10.00809929 O 12.36543755 9.60779618 -10.88224642 C 12.34449543 11.30833335 -12.52457122 O 12.38818871 9.41379909 -13.93339631 C 12.47563972 13.07028689 -10.74846611 N 13.09672288 10.28003965 -13.40983479 H 13.16554709 13.72991396 -10.20610904 C 13.28191090 12.32543180 -11.84406038 C 13.35844583 13.41859969 -12.94181156 H 13.82474941 13.06767779 -13.87187714 H 13.88718962 14.31269729 -12.58267912 H 14.22018406 11.87185807 -11.51124947 O 14.31043857 10.42649468 -13.56517573 15 Lattice="27.29026188 0.0 0.0 0.0 27.29026188 0.0 0.0 0.0 27.29026188" Properties=species:S:1:pos:R:3 dft_energy_ryd=-512.32885634 molecule_idx=1180 crystal_idx=1019 pbc="F F F" S 11.66492754 12.26208213 -13.73824800 S 12.36083264 12.02565553 -10.83841547 S 12.58591631 12.11163240 -16.58066278 C 12.65048726 12.79972424 -12.36647853 C 12.75694132 12.83683509 -15.01115756 S 13.65768156 13.24628675 -9.78628557 C 13.57326803 13.80678103 -12.43606429 C 13.66983932 13.84092710 -14.83949668 S 13.96209038 13.35931914 -17.49052435 N 13.90847567 14.47364775 -13.61704201 C 14.24728503 14.21269336 -11.21298820 C 14.43928915 14.28053907 -15.99290076 H 14.73471638 15.07556492 -13.57525629 O 15.09525806 15.09798286 -11.09799189 O 15.29137696 15.16871421 -16.01487319 21 Lattice="31.62425112 0.0 0.0 0.0 31.62425112 0.0 0.0 0.0 31.62425112" Properties=species:S:1:pos:R:3 dft_energy_ryd=-360.43179901 molecule_idx=1181 crystal_idx=1020 pbc="F F F" H 13.75320878 18.38905802 -16.92228409 H 14.20951528 13.28098738 -15.60918923 N 14.30534855 13.67790648 -13.55109581 C 14.77336730 13.76477395 -14.81087244 C 14.73579770 17.99974507 -17.19943403 H 14.66943895 14.22396023 -11.57713065 N 15.00491617 16.72574138 -16.86742997 C 15.03887660 14.28987430 -12.60362208 H 15.44557770 19.83123566 -18.12980655 C 15.67680026 18.79579669 -17.86875765 O 15.69089574 13.70665741 -17.59550190 C 15.95489541 14.46362784 -15.08444997 C 16.22025227 14.98698761 -12.89738219 C 16.21977256 16.28516090 -17.20940176 S 16.56820333 14.55289260 -16.79418012 N 16.68558046 15.08574248 -14.15495259 H 16.80132219 15.47554175 -12.11167887 N 16.89628254 18.34076022 -18.21061570 C 17.17402893 17.06749746 -17.86955915 O 18.01352471 14.38368579 -16.81405987 H 18.15935724 16.66932955 -18.11555814 56 Lattice="48.832935479999996 0.0 0.0 0.0 48.832935479999996 0.0 0.0 0.0 48.832935479999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-651.99239738 molecule_idx=1182 crystal_idx=1021 pbc="F F F" H 19.01171689 27.20807970 24.53275536 H 20.13352758 28.11836101 26.96929933 H 19.39350878 28.92491039 23.16409835 O 19.58841312 28.27748369 26.17596776 H 19.73710092 26.21130176 25.81612576 C 19.81793083 27.17334172 25.28031228 O 20.19191885 28.60448094 22.70815550 H 20.39638476 25.94814741 23.00883921 C 21.18103270 27.24354853 24.55197209 C 21.26969519 25.98014441 23.67540631 H 21.21136790 29.40402022 24.36092902 H 21.26608906 25.09508767 24.32800292 C 21.24145070 28.52944587 23.69093266 H 22.06937168 23.61549993 22.24583003 H 22.18770877 28.54892737 23.12914231 H 22.32673259 28.31332838 26.05504459 S 22.28187731 26.01731539 26.84162628 C 22.34217637 27.33063324 25.56006259 S 22.79291003 25.88503892 22.65801094 C 22.99278581 24.07029172 22.63881847 H 23.15153790 23.71287203 23.66745025 H 23.29033726 27.22509315 25.01460080 H 23.40195357 21.67409218 21.45685030 H 24.02046140 24.07412125 20.73530307 C 24.18035519 23.68653915 21.75503023 C 24.06795135 25.85667979 27.18772262 H 24.12878597 25.30399965 28.13729506 C 24.36279500 22.16407279 21.67568082 H 24.49214468 24.09348191 26.01007429 H 24.48146367 26.86161199 27.36776764 H 24.64544500 25.60046282 25.10338842 C 24.84584931 25.13284275 26.07982752 S 24.96521616 21.38482642 23.21559774 H 25.09751182 24.15987150 22.14055983 H 25.06025565 21.89342948 20.86891453 H 25.96921888 22.50668890 25.60134102 H 26.38035039 20.08645244 25.32934131 C 26.35393674 25.17219689 26.35886863 H 26.59524081 24.70224751 27.32575810 C 26.73121213 21.84837733 23.06030110 H 26.77835341 22.90379950 22.75408262 H 26.70532519 26.21399452 26.40579231 C 27.05353139 22.63067059 25.46827777 H 27.17323675 21.22397707 22.26447752 C 27.37627417 20.21319989 24.88130314 S 27.38103527 24.39071689 25.07101349 C 27.53274571 21.66856840 24.36385014 H 27.56763514 22.36790084 26.40482134 H 27.45550918 19.52076268 24.02686199 O 28.32610037 19.87424550 25.90383073 H 29.17585777 19.73743239 25.44302293 C 29.02847157 21.94098506 24.06490293 H 29.13726676 22.88618496 23.50667572 O 29.68650856 20.85574455 23.37275403 H 29.56685821 22.04532983 25.01564325 H 29.30749289 20.79506393 22.47761015 38 Lattice="39.31368588 0.0 0.0 0.0 39.31368588 0.0 0.0 0.0 39.31368588" Properties=species:S:1:pos:R:3 dft_energy_ryd=-379.85767652 molecule_idx=1183 crystal_idx=1022 pbc="F F F" H 16.52366312 21.41459338 -20.46654361 H 17.10231257 18.24496473 -16.68750333 C 17.58237707 21.40768901 -20.17995240 H 17.68597130 21.61158438 -19.10351420 O 18.06202835 20.08206274 -20.50124087 C 18.17076709 18.45280011 -16.53043029 O 18.12150283 16.51930900 -18.40105524 H 18.13183497 22.17762192 -20.74256620 H 18.28003273 19.32544698 -15.87397755 H 18.32478823 21.09271576 -22.87277328 H 18.58018205 17.56281354 -16.03130312 C 18.75239653 17.51860216 -18.79455950 C 18.85644591 18.68817761 -17.85598348 H 18.78990900 15.46800308 -20.68226638 H 19.19765430 19.56666539 -23.19537274 C 19.32081126 20.62513623 -22.91292336 C 19.44791269 17.43208673 -20.11613233 C 19.48023133 19.94760998 -20.60748955 C 19.51306927 19.84782379 -18.06232533 H 19.53408361 20.56402718 -17.23774083 C 19.74900794 18.48528581 -20.89304773 C 19.73282575 16.02277814 -20.57635204 H 19.94680767 21.13376362 -23.65578130 O 20.01063488 20.76673911 -21.65531856 H 20.26552101 18.30124728 -21.83686543 C 20.23435617 20.37725217 -19.29040495 O 20.24833597 21.79310822 -19.04712667 H 20.33000881 15.47750559 -19.82990702 H 20.26626731 16.02231327 -21.53554185 H 20.50559495 23.01636664 -20.73817972 C 21.08102899 22.62549274 -19.88789492 H 21.41683917 23.45012677 -19.24440083 O 21.56200904 19.86353903 -19.44013266 H 21.94475138 22.06690138 -20.27062656 H 21.99458550 19.30725585 -17.45748030 C 22.37193526 19.97089254 -18.25164109 H 22.39775284 21.00801666 -17.88135870 H 23.37923553 19.65715375 -18.54775853 20 Lattice="29.17738908 0.0 0.0 0.0 29.17738908 0.0 0.0 0.0 29.17738908" Properties=species:S:1:pos:R:3 dft_energy_ryd=-354.54774577 molecule_idx=1184 crystal_idx=1023 pbc="F F F" H 11.83625306 17.02848759 -14.03249053 H 12.53712248 14.93323184 -12.93167313 N 12.75279452 17.14681312 -14.45416756 H 12.73727590 17.73008129 -15.28583109 O 12.90099370 12.91428146 -11.94925678 C 13.35100793 14.92407509 -13.65469907 C 13.54725884 16.00109954 -14.52826787 N 13.86090019 12.74409468 -12.72123488 C 14.18192367 13.80304735 -13.67863943 O 14.56207296 11.69651084 -12.70989633 C 14.61295133 15.92142178 -15.43306219 H 14.81118342 16.72940700 -16.13606393 C 15.28696464 13.68032528 -14.59408909 C 15.45530261 14.81011074 -15.47145805 H 15.87772612 11.85175622 -13.96670815 N 16.09126441 12.60152656 -14.62649490 N 16.52629874 14.85295785 -16.46819196 O 16.62505419 15.86124936 -17.18923593 H 16.84498208 12.60791937 -15.31503820 O 17.31124134 13.87217524 -16.56407318 18 Lattice="27.09260568 0.0 0.0 0.0 27.09260568 0.0 0.0 0.0 27.09260568" Properties=species:S:1:pos:R:3 dft_energy_ryd=-157.73201578 molecule_idx=1185 crystal_idx=1024 pbc="F F F" H 10.94245970 14.37550302 -13.84926974 H 11.16036761 14.33105301 -15.64294807 H 11.53978091 12.87214080 -14.63662166 C 11.53446058 13.96866281 -14.67617055 S 13.24552496 14.56613091 -14.44623852 H 13.28835642 11.65064781 -13.21557032 H 13.48047018 14.00384634 -16.79264161 H 13.77843864 12.57776439 -15.71456326 C 13.74905698 12.46051041 -12.65339107 C 13.81757114 13.84048910 -13.03422681 C 13.95430387 13.64959485 -15.86714555 C 14.38073399 12.37100049 -11.41244614 H 14.49987807 11.45848611 -10.83073712 C 14.50020672 14.58785486 -12.01213344 H 14.69077576 15.65877904 -12.02324976 C 14.84197104 13.67005815 -11.02171460 H 15.02895463 13.86175658 -15.87558804 H 15.36877748 13.89780990 -10.09743238 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1186 crystal_idx=1025 pbc="F F F" H 4.67382303 4.80261024 -5.69763377 O 4.69329411 5.01625807 -4.74804525 H 5.63288284 5.18113169 -4.55432098 45 Lattice="33.78529224 0.0 0.0 0.0 33.78529224 0.0 0.0 0.0 33.78529224" Properties=species:S:1:pos:R:3 dft_energy_ryd=-449.27955439 molecule_idx=1187 crystal_idx=1025 pbc="F F F" H 13.88687714 15.82948033 -18.19157343 H 13.90462730 18.69671252 -17.25465781 H 14.01499826 18.04252772 -18.90889905 H 14.05347112 15.88613214 -16.41885332 C 14.60700656 15.92710426 -17.36400023 C 14.59946072 18.36073406 -18.03525384 H 14.91577941 17.57813058 -14.44595812 H 15.04129011 15.72897668 -19.93800468 H 15.23212661 19.20822767 -18.31556567 H 15.39088098 15.93757587 -14.94278855 C 15.45603080 17.19649175 -17.52870769 O 15.53721935 14.80463141 -17.41732579 H 15.57706438 17.36170717 -20.42002446 C 15.74040371 16.97103964 -14.84064714 C 15.89799824 16.41538200 -19.97300239 O 16.21635275 18.99969095 -16.08707580 C 16.22938462 17.55522998 -16.19296636 C 16.49839901 16.65584698 -18.58074571 H 16.81079581 14.12330419 -19.43129381 H 16.66688906 15.98531942 -20.63245179 H 16.50704084 14.30442374 -15.84895592 C 16.83080886 15.30432017 -17.89422600 H 16.93543664 17.74010721 -13.13332789 H 16.92126974 19.22703777 -15.43498570 C 16.99367812 16.97383077 -13.91708436 H 17.11645816 15.99700188 -13.43681260 O 17.42813412 14.31606829 -18.69874041 O 17.52595522 18.64832754 -19.50270483 O 17.42718750 14.58130752 -15.63481977 C 17.70225074 17.02919483 -16.25730912 C 17.75746571 15.52016056 -16.66121973 C 17.80779813 17.45431819 -18.73391285 C 18.22421560 17.26978928 -14.80984891 H 18.36454411 18.85780864 -17.20276507 C 18.45420391 17.77540202 -17.36277693 O 18.48838764 18.71284667 -14.61401206 H 18.48656981 16.80871743 -19.32065643 H 18.37994203 19.06977096 -19.70443358 H 18.79129740 15.30093139 -16.97235585 H 19.22838972 18.95356676 -15.20369284 H 19.33482103 15.42691076 -14.50022443 C 19.49331590 16.51018926 -14.44047351 H 19.51955545 17.49533844 -17.36264825 H 19.79086101 16.77814160 -13.41766423 H 20.31762260 16.78450898 -15.11881908 17 Lattice="22.71924396 0.0 0.0 0.0 22.71924396 0.0 0.0 0.0 22.71924396" Properties=species:S:1:pos:R:3 dft_energy_ryd=-233.22814883 molecule_idx=1188 crystal_idx=1026 pbc="F F F" H 10.00187390 8.62987061 -13.75461450 H 10.13979302 13.09224682 -13.52712890 N 10.24112391 10.62598136 -13.25516898 C 10.43244720 9.29980836 -13.00714833 N 10.50174870 12.85094039 -12.60827545 C 10.73180321 11.51639942 -12.38108827 N 11.06884276 8.72182196 -11.98512038 H 11.06060428 13.54423331 -12.12682260 H 11.26463736 13.42603693 -9.61423067 C 11.42167648 11.02159512 -11.24844171 C 11.55809117 9.62664173 -11.10597590 N 12.04426510 11.54296046 -10.14734519 C 12.23493641 12.92623693 -9.74514607 N 12.25109150 9.37338538 -9.93383582 N 12.53462684 10.51929788 -9.37454131 H 12.83770733 13.46395291 -10.49220029 H 12.77191532 12.91577479 -8.79010010 5 Lattice="10.003414679999999 0.0 0.0 0.0 10.003414679999999 0.0 0.0 0.0 10.003414679999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-97.05425158 molecule_idx=1189 crystal_idx=1027 pbc="F F F" O 4.19257306 6.08240770 -4.81196901 H 4.73651156 4.33298031 -6.28592493 C 5.04105578 5.22645601 -4.63794300 O 5.33658439 4.22287213 -5.51469564 H 5.69327521 5.13528386 -3.74946742 28 Lattice="32.90205744 0.0 0.0 0.0 32.90205744 0.0 0.0 0.0 32.90205744" Properties=species:S:1:pos:R:3 dft_energy_ryd=-277.10125453 molecule_idx=1190 crystal_idx=1028 pbc="F F F" H 12.55373579 14.01997161 -15.64926155 H 12.55379636 15.67368779 -14.01128088 C 13.28232541 14.81629667 -15.81166739 C 13.28652492 15.82426337 -14.80661003 H 14.22070266 13.59950945 -17.29494509 C 14.19467874 14.59577457 -16.84378043 O 14.18328797 17.69914389 -17.68094305 C 14.20898971 16.84786629 -14.58619687 H 14.23299829 17.29764347 -13.58925657 C 14.80492951 16.94869908 -16.94005383 C 15.15256083 15.53426353 -17.29127312 C 15.16651500 17.29207480 -15.52657820 C 16.41392620 17.85268391 -15.21707551 C 16.39863513 15.21194253 -17.84683000 H 16.60878474 14.15922332 -18.06311874 H 16.63125659 18.08585607 -14.16986998 O 17.10206969 18.43299926 -18.44322189 C 17.26702130 17.57563138 -17.58551400 C 17.47442399 17.88953651 -16.13406072 C 17.46579869 16.12065015 -17.88967173 C 18.83884666 18.04457261 -15.79765209 C 18.82722239 15.76557320 -18.02928567 H 19.07373926 18.55317647 -14.85820346 H 19.04937067 14.81015386 -18.51344788 C 19.90541656 17.51609250 -16.52547749 C 19.90080103 16.49461516 -17.51724866 H 20.89940810 17.80317197 -16.17788495 H 20.89092908 16.12362172 -17.78828544 12 Lattice="21.1113756 0.0 0.0 0.0 21.1113756 0.0 0.0 0.0 21.1113756" Properties=species:S:1:pos:R:3 dft_energy_ryd=-216.83273151 molecule_idx=1191 crystal_idx=1029 pbc="F F F" O 8.91336510 11.23036227 -8.54386289 H 9.61722443 12.73360588 -10.53474356 C 9.66500539 10.89370570 -9.43807648 O 10.04025116 9.58242083 -9.59311601 C 10.26419549 11.85577519 -10.45397527 O 10.37683267 11.29906830 -11.79570595 C 10.92571570 10.04302965 -11.87711111 C 11.12029108 9.34180476 -10.54061907 H 11.14897219 8.26171551 -10.70690504 O 11.22485602 9.55617504 -12.95018311 H 11.26201780 12.17288982 -10.10589652 H 12.07717573 9.66534989 -10.09570777 58 Lattice="48.66517908 0.0 0.0 0.0 48.66517908 0.0 0.0 0.0 48.66517908" Properties=species:S:1:pos:R:3 dft_energy_ryd=-374.965964 molecule_idx=1192 crystal_idx=1030 pbc="F F F" H 22.78101268 22.90727683 -19.80385948 H 22.85173560 27.25991442 -21.31590406 H 22.92184843 25.13961290 -20.06341341 H 22.98642396 21.28461301 -19.11683299 H 23.00893515 21.54054789 -27.54336033 H 23.22690917 20.56323674 -26.08314247 H 23.38309285 28.20821639 -22.71406016 H 23.45093544 23.63015781 -28.75574919 C 23.47567924 22.06709208 -19.71295676 H 23.51878492 25.86640680 -28.99419187 C 23.70412149 27.46580250 -21.97867584 C 23.72905532 21.25675009 -26.76297284 C 23.86242706 21.50057181 -21.06021259 H 23.85646357 19.52188934 -20.20651637 C 23.96756904 25.11378380 -20.41202106 H 23.95714979 27.45741418 -29.64475395 C 24.00720641 20.09799542 -21.12188434 C 24.06324709 22.23483035 -22.24635063 C 24.07356967 24.95352635 -21.91173926 C 24.13016599 26.19303523 -22.67818116 C 24.13955601 23.70442871 -22.56143906 C 24.17708341 22.48806127 -26.00521847 H 24.21679711 18.87520725 -25.27195420 C 24.25375289 21.51036696 -23.49693911 C 24.27460267 22.48985070 -24.60571768 C 24.29813318 26.63418397 -29.00188068 C 24.29921290 23.74776392 -23.97036744 C 24.34631999 23.72184787 -26.76374000 C 24.36548495 19.43741653 -22.28871991 H 24.35146297 22.40671301 -19.13754181 C 24.41592681 26.17307364 -24.05173867 C 24.40269603 24.91401536 -24.68503182 C 24.43580815 23.56303528 -28.26434425 H 24.43470656 26.05043282 -20.08406710 C 24.43924717 24.96242069 -26.10228094 H 24.47491602 24.29877069 -19.89612126 H 24.48892611 27.92219597 -21.35479185 C 24.50442062 20.12869261 -23.50524449 C 24.55101735 26.42858269 -26.41689386 H 24.54515806 20.71235915 -27.26429542 H 24.54690744 18.36110232 -22.27081763 C 24.58483867 27.16785377 -27.61624198 H 24.62595519 29.79589454 -23.40216443 C 24.64512963 27.14055874 -25.14846796 H 24.85761140 22.58543924 -28.52823853 C 24.88105667 28.54514387 -27.53121413 H 24.92335548 29.12363166 -28.45660348 C 25.02081120 19.36376894 -24.70096361 C 25.03784113 28.48768473 -25.10110213 H 25.08243597 24.32551091 -28.69870733 C 25.15021230 29.17392333 -26.32340495 H 25.19430880 26.20778500 -29.47916144 C 25.44940066 29.21217184 -23.84172748 H 25.45663819 30.22156097 -26.31219456 H 25.56885426 20.02001253 -25.38688526 H 25.70197781 18.57199105 -24.35774030 H 25.81099329 28.51297719 -23.07936325 H 26.25790727 29.91869322 -24.07769226 20 Lattice="28.37819124 0.0 0.0 0.0 28.37819124 0.0 0.0 0.0 28.37819124" Properties=species:S:1:pos:R:3 dft_energy_ryd=-312.14838729 molecule_idx=1193 crystal_idx=1031 pbc="F F F" O 12.46337155 12.18158604 -16.71118824 S 13.80821644 12.42333368 -16.23901477 O 13.93383063 11.69389332 -14.69351985 H 13.94177438 15.38464433 -17.33760964 C 14.01418639 14.07663278 -15.61144867 C 14.04593139 15.29659838 -16.25712794 C 14.11611619 12.66286067 -13.71640112 C 14.15956978 13.97942781 -14.22341003 H 14.22042123 11.42456042 -11.95516803 C 14.22652018 16.44861688 -15.44371305 C 14.25189568 12.43197884 -12.36535267 H 14.25725693 17.42532268 -15.92645331 C 14.34356967 15.11452168 -13.39473572 C 14.36830105 16.37002561 -14.06219133 C 14.43761023 13.56742296 -11.52144987 C 14.48604321 14.86868249 -11.99983552 H 14.50415589 17.28219164 -13.47865139 H 14.54570563 13.39461770 -10.45014625 H 14.63441443 15.70287571 -11.31383083 O 14.94970377 11.97880103 -17.00734639 36 Lattice="41.9256054 0.0 0.0 0.0 41.9256054 0.0 0.0 0.0 41.9256054" Properties=species:S:1:pos:R:3 dft_energy_ryd=-535.34067677 molecule_idx=1194 crystal_idx=1032 pbc="F F F" H 16.89030620 21.08214025 -22.65864457 H 17.89962307 19.45209015 -20.64168817 C 17.95503476 21.35330680 -22.69283480 H 18.03503555 20.38635933 -18.37667266 S 18.09332935 22.71580968 -23.87284307 H 18.53226092 20.49157271 -23.06108718 C 18.78353669 20.05382789 -20.38584679 C 18.97002007 20.08673071 -18.86930616 S 18.54295477 21.76741480 -21.00267270 H 19.66487295 19.61925716 -20.88097875 S 19.40277525 18.45432961 -18.17595451 H 19.74298448 20.81552254 -18.58213084 C 19.88867805 22.65522493 -24.23270337 H 20.00510991 22.97523697 -25.27703786 H 20.19257244 21.59967947 -24.17164424 H 20.45157436 24.58904389 -23.41700728 H 20.60227048 23.24990213 -22.26026032 C 20.74144959 23.53458032 -23.31211548 C 21.17878393 18.38561165 -18.60806734 H 21.31797192 18.67032650 -19.65998287 H 21.46864695 17.33121101 -18.50321910 H 21.72767568 20.32051798 -17.74859768 H 21.91511356 18.94499697 -16.64316965 C 22.03155562 19.26501161 -17.68755202 H 22.17724746 21.10472389 -23.33809959 S 22.51745535 23.46591757 -23.74428077 H 22.25534883 22.30098026 -21.03924958 S 23.37726670 20.15281218 -20.91755722 C 22.95014962 21.83353047 -23.05092821 C 23.13671077 21.86641080 -21.53438111 H 23.38797103 21.42863434 -18.85913694 S 23.82690773 19.20439822 -18.04738031 H 23.88518550 21.53387460 -23.54356761 C 23.96518890 20.56690562 -19.22738036 H 24.02060271 22.46813023 -21.27854042 H 25.02992903 20.83807669 -19.26158044 36 Lattice="41.9256054 0.0 0.0 0.0 41.9256054 0.0 0.0 0.0 41.9256054" Properties=species:S:1:pos:R:3 dft_energy_ryd=-535.34067677 molecule_idx=1195 crystal_idx=1032 pbc="F F F" H 16.92030761 20.41758338 19.27225805 H 17.87036394 19.73803185 21.79802518 C 17.98979665 20.64220601 19.15357768 H 18.55840682 19.70017480 19.17897765 S 18.16935295 21.40703263 17.52546258 C 18.75997600 20.38407111 21.80639594 H 19.64171339 19.77822976 21.54899273 S 18.55765931 21.70168558 20.54239672 H 17.98536232 21.51018946 23.49146060 C 18.92293318 21.02820894 23.18272640 S 19.31750734 19.81417534 24.48778600 C 19.96892446 21.18988990 17.25930795 H 20.10717815 21.05732353 16.17768385 H 20.66095087 22.52788557 18.83545951 H 20.25425859 20.24742955 17.74982722 H 20.55083644 23.28333157 17.23194784 H 19.70323689 21.80404500 23.16582342 C 20.82147870 22.35977789 17.76178246 C 21.09875351 19.56043537 24.15850105 H 22.21699539 20.11619871 18.75439446 H 21.36938530 18.63692162 24.68827008 H 21.66598924 21.67276459 24.17040038 H 21.25929178 19.39233659 23.08475415 H 21.81304511 20.86291814 25.74255986 C 21.95130979 20.73033462 24.66089117 S 22.60272371 22.10606709 17.43242711 C 22.99723719 20.89204719 18.73748058 H 23.93485902 20.41003892 18.42875312 S 23.36256219 20.21854065 21.37782929 H 22.27850855 22.14200665 20.37123051 C 23.16027163 21.53616641 20.11382772 S 23.75088373 20.51317869 24.39477748 H 23.36182472 22.22003549 22.74126198 C 23.93042656 21.27801288 22.76666777 H 24.04986173 22.18218885 20.12220481 H 24.99992740 21.50263556 22.64797682 46 Lattice="45.89915652 0.0 0.0 0.0 45.89915652 0.0 0.0 0.0 45.89915652" Properties=species:S:1:pos:R:3 dft_energy_ryd=-346.36081658 molecule_idx=1196 crystal_idx=1033 pbc="F F F" H 16.83930765 24.00776132 20.28253918 H 16.95318128 24.84538534 22.63215596 C 17.72600083 23.83012677 20.89053791 C 17.79098340 24.29005179 22.20839942 H 18.80712480 22.79959997 19.32532518 C 18.82889579 23.14736375 20.36076383 C 18.92640308 24.06301488 22.99197526 H 18.96043540 24.45117563 24.00895328 C 19.97133244 22.89342179 21.12306997 C 20.02466634 23.34180559 22.47627566 H 20.50154347 23.54579139 25.15627909 H 20.89792151 21.86262595 19.48093375 C 21.12896136 22.12244057 20.53323175 N 21.14658173 23.02194079 23.23896633 H 21.26305962 21.17385348 21.08476111 C 21.38748687 23.67972875 24.51812264 H 21.54939787 24.76988606 24.39513181 H 21.97237581 22.92794198 22.62983496 H 22.30731400 23.78538879 20.25502688 H 22.38174930 21.99592674 25.44542085 N 22.40352022 22.85854918 20.67867508 C 22.57927635 23.06975196 25.25191448 H 22.66013077 23.56994718 26.22897182 H 23.51202777 21.11043592 20.43546648 C 23.57286308 22.16713602 20.12571175 H 23.59092959 22.17207959 19.01673186 H 23.79687920 23.02762880 23.51630245 N 23.82385973 23.26806675 24.51833067 H 24.32259694 22.55057752 27.09548383 H 24.81169651 23.87415132 20.59972884 C 24.87106689 22.77509470 20.66865955 N 25.05369317 22.42906863 22.08243058 C 25.04156669 22.87977029 25.07281553 C 25.19017834 22.55265094 26.43757671 H 25.28000575 21.43512685 22.17562903 H 25.72651840 22.46354109 20.03464704 H 25.77134373 24.27937309 22.69367701 C 26.08896679 23.22409895 22.77723065 C 26.19693934 22.84561752 24.23618698 C 26.44446382 22.22866161 26.96303884 H 26.52828763 21.98858724 28.02370964 H 27.08534143 23.14244445 22.29816358 C 27.43449505 22.50313113 24.78696835 C 27.57849428 22.19826506 26.14715628 H 28.30633947 22.48188306 24.12841579 H 28.55428352 21.93961674 26.55915903 24 Lattice="28.00854504 0.0 0.0 0.0 28.00854504 0.0 0.0 0.0 28.00854504" Properties=species:S:1:pos:R:3 dft_energy_ryd=-270.58035204 molecule_idx=1197 crystal_idx=1034 pbc="F F F" H 10.92706597 15.00344193 -12.42304800 H 11.26160335 14.43286374 -14.78433520 H 11.51592257 13.37713776 -11.98234814 C 11.82151549 14.41684127 -12.16623022 H 11.97795380 12.83675860 -14.44895427 C 12.21274957 13.90040788 -14.60920183 H 12.25344949 14.81953595 -11.23918871 H 12.56214942 13.69107245 -16.74326750 C 12.82238320 14.46136739 -13.32292376 C 13.09393465 14.04832820 -15.85044970 H 13.20841651 15.48297014 -13.46868492 H 13.35836146 15.10187900 -16.02902348 O 13.85421635 12.03921215 -12.68201978 S 14.29711189 13.47490165 -12.75118643 S 14.59931584 13.02437025 -15.78449421 H 14.96472312 15.80287250 -14.69846826 C 15.39393239 13.68351080 -14.28692429 C 15.79889963 15.15464547 -14.40195484 H 16.19813808 15.51789387 -13.44157590 H 16.30937635 11.75655558 -13.82860220 H 16.58749926 15.24180312 -15.16267228 C 16.61222639 12.79763957 -14.00154911 H 17.14033387 13.16804991 -13.10967215 H 17.30235021 12.83956962 -14.85685375 49 Lattice="41.400533159999995 0.0 0.0 0.0 41.400533159999995 0.0 0.0 0.0 41.400533159999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-434.25173771 molecule_idx=1198 crystal_idx=1035 pbc="F F F" H 17.50783240 20.62169550 -23.97175637 H 17.70635412 22.34510100 -23.55908720 N 17.81337333 19.63460558 -21.64708344 H 17.79888814 17.12585083 -20.94171389 C 17.91338098 20.95865533 -21.90190745 H 18.00867469 23.76707156 -21.97872004 C 18.07530223 21.33104461 -23.35865482 C 18.20345663 21.89247861 -20.89166495 C 18.20732425 19.17614350 -20.44117088 C 18.50179089 21.39714745 -19.61803579 C 18.54740391 17.70979496 -20.39212327 H 18.59487398 23.91136092 -20.31624680 H 18.57779625 17.35207481 -19.35529191 C 18.62039729 20.02638207 -19.39316296 C 18.64717315 23.29337899 -21.22223284 H 18.84349513 22.09657416 -18.85057221 H 18.96001674 18.73943935 -17.67362082 C 19.46164754 19.54066591 -18.23575008 H 19.60784404 20.38295768 -17.54584726 C 19.61954541 21.24680959 -23.78735144 H 19.71591223 20.47438238 -24.56057965 H 19.81052426 17.12289387 -22.07649018 H 19.91879891 22.19881479 -24.24310951 C 19.96220988 17.51248538 -21.06214722 C 20.14626851 23.25561009 -21.72759205 H 20.18911356 23.58814296 -22.77263874 H 20.35597474 18.87543170 -23.27413807 C 20.50125127 20.85407554 -22.61078231 H 20.53113046 16.75813249 -20.49929030 C 20.67307517 19.50033489 -22.43316481 H 20.74496621 23.95140608 -21.12835073 C 20.77946416 18.79475697 -21.17025457 C 20.79242953 21.88001100 -21.60159676 H 20.88165411 17.90389173 -18.62948694 C 20.89765177 19.00299849 -18.67592500 C 21.31001963 19.38407951 -20.07189846 N 21.54561270 21.77804675 -20.53138931 H 21.64658531 19.34431558 -17.95200663 N 22.16232542 20.52711909 -20.30461459 C 23.42478243 20.48579764 -19.74591908 O 23.90392818 19.46058779 -19.24568224 O 24.07198515 21.68320517 -19.85457982 H 25.30436819 23.79041589 -18.86362975 H 25.34536799 21.33608236 -18.23375157 C 25.41460131 21.67183778 -19.27785951 C 25.95881159 23.08254823 -19.38957651 H 26.03578161 23.39025609 -20.44044478 H 26.02392074 20.94102360 -19.82876641 H 26.96003328 23.12720304 -18.93745957 7 Lattice="16.19240868 0.0 0.0 0.0 16.19240868 0.0 0.0 0.0 16.19240868" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.87505783 molecule_idx=1199 crystal_idx=1036 pbc="F F F" N 6.26398146 8.09378630 -8.96952054 S 6.54343960 8.09382168 -7.33734316 S 7.64730943 8.09374615 -9.80313542 C 8.33544775 8.09381272 -7.25306856 C 8.80710855 8.09377384 -8.60081490 S 9.19466777 8.09386487 -5.83447803 H 9.86459271 8.09374176 -8.85818673 23 Lattice="39.14127252 0.0 0.0 0.0 39.14127252 0.0 0.0 0.0 39.14127252" Properties=species:S:1:pos:R:3 dft_energy_ryd=-331.68006093 molecule_idx=1200 crystal_idx=1037 pbc="F F F" N 17.74408835 18.66522547 -18.99064256 N 17.74012477 19.98795413 -18.58445464 H 17.75557770 22.38394624 -17.40178126 H 17.76640973 16.03757974 -19.33285291 C 18.64823980 22.73698232 -17.92265932 C 18.66178175 16.02475337 -19.95746845 C 18.86644323 20.51785543 -19.01860262 C 18.87217235 18.47620696 -19.64625647 N 19.05872814 23.99221760 -17.68838669 N 19.07742054 14.84596152 -20.44276352 C 19.34163438 21.88269214 -18.80714760 C 19.35263130 17.22531801 -20.22891305 O 19.63942751 19.61509483 -19.71104453 C 20.16925787 24.38540423 -18.34395179 C 20.18878200 14.87762400 -21.20555161 N 20.45157643 22.27987457 -19.46595455 N 20.46010517 17.25693510 -21.00045917 H 20.54546596 13.92360665 -21.60113401 H 20.51996493 25.40434890 -18.16133546 C 20.85392884 23.53715065 -19.22331964 C 20.86562889 16.07206769 -21.48435082 H 21.74852863 23.87805125 -19.75056933 H 21.75762887 16.07869622 -22.11594724 30 Lattice="40.449719519999995 0.0 0.0 0.0 40.449719519999995 0.0 0.0 0.0 40.449719519999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-319.83514046 molecule_idx=1201 crystal_idx=1038 pbc="F F F" H 16.87242941 22.94283530 -17.35332514 H 16.96993806 22.89128682 -19.13954917 C 17.50219576 23.17232786 -18.22232606 H 17.71181394 24.24958943 -18.23931140 O 18.51623331 20.96345550 -18.21472930 C 18.80492866 22.40268133 -18.12760053 H 19.01070320 18.32031738 -19.04533319 H 19.02864114 22.34803397 -15.98487431 C 19.36641939 20.46902671 -19.19228442 C 19.52986287 19.13051354 -19.55173385 C 19.60850722 22.66606450 -16.86107105 O 19.63378910 22.73240117 -19.29703270 H 19.83539676 23.73707334 -16.77596259 H 19.89779251 18.34765074 -23.54912763 C 20.02926423 21.51570823 -19.83227748 C 20.41519615 18.92876107 -20.61217618 H 20.54667152 22.09680818 -16.89533855 H 20.60906957 16.70738723 -23.66850395 O 20.81067648 17.71205817 -21.14743835 C 20.83596006 17.77839822 -23.58337776 C 20.91459721 21.31394373 -20.89275450 C 21.07804538 19.97543842 -21.25216897 H 21.41582271 18.09643168 -24.45958951 H 21.43375860 22.12414544 -21.39912971 C 21.63952198 18.04177923 -22.31687457 O 21.92823387 19.48101078 -22.22974273 H 22.73264972 16.19487638 -22.20515419 C 22.94228862 17.27215536 -22.22212371 H 23.47452856 17.55317787 -21.30491751 H 23.57203398 17.50163213 -23.09114093 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1202 crystal_idx=1039 pbc="F F F" H 4.37390989 4.51399229 -4.93846259 O 5.24933677 4.87701356 -4.71624037 H 5.37675334 5.60899417 -5.34529705 26 Lattice="36.06116976 0.0 0.0 0.0 36.06116976 0.0 0.0 0.0 36.06116976" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.2572392 molecule_idx=1203 crystal_idx=1039 pbc="F F F" H 16.08710897 15.51496009 -15.79420960 H 16.12106937 16.59043501 -13.51708443 C 16.58000032 16.46937329 -15.61611470 N 16.63169671 15.26388253 -18.18644869 C 16.60754672 17.07055124 -14.36616163 N 16.78935445 14.90412143 -19.48041896 C 17.21753892 16.47750293 -18.02076634 C 17.21247270 17.10679671 -16.70902667 C 17.26449836 18.30115846 -14.20199492 H 17.31768409 18.79747764 -13.23409030 N 17.45648198 15.83166204 -20.16195984 C 17.75135395 16.85109213 -19.29050080 N 17.82959920 18.31136133 -16.54420572 C 17.85295263 18.88066575 -15.32039737 H 18.40843560 18.88520067 -17.87714566 H 18.36443390 19.84274440 -15.25077468 C 18.45883413 17.99778006 -19.77387196 N 18.73581086 19.03633376 -18.92527741 H 18.68417084 17.27890603 -21.78545439 C 18.89449138 18.11373726 -21.11961845 C 19.37773021 20.16105598 -19.32638781 H 19.53129027 20.91818271 -18.55918050 C 19.55579738 19.25439420 -21.53569443 C 19.80032543 20.31269609 -20.63100561 H 19.89479624 19.33975937 -22.56808657 H 20.30957192 21.22321542 -20.93916920 25 Lattice="28.530071640000003 0.0 0.0 0.0 28.530071640000003 0.0 0.0 0.0 28.530071640000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-254.08280675 molecule_idx=1204 crystal_idx=1040 pbc="F F F" S 11.77582588 14.62974477 -17.62580093 H 11.76409423 15.52197073 -15.06501509 N 12.30091605 14.65906052 -15.00184068 C 12.45304172 14.06029146 -16.22539437 H 12.45483468 11.90893534 -14.57796904 H 12.66892164 14.68453656 -12.94766835 O 13.20103856 12.91607618 -16.24036427 C 13.24945869 14.57410390 -13.87517518 C 13.42489135 12.28544132 -14.94186633 H 14.00115476 16.64663736 -14.18301515 H 13.99452289 12.72513433 -12.95011652 C 14.04406351 13.23132477 -13.92586648 H 14.08396159 11.43619274 -15.15670475 C 14.37634439 15.63886613 -13.96384062 H 14.56342659 15.46689551 -11.77219155 H 14.84614083 14.86532637 -15.99404150 C 15.21005760 15.53505837 -12.65953731 C 15.31319513 14.99996561 -15.01146928 C 15.50259539 13.68936423 -14.21138770 H 15.85073015 16.41761178 -12.53495901 H 15.95482222 13.51545463 -12.05508931 C 16.06135515 14.23671486 -12.87752480 H 16.11880388 12.91405580 -14.68353168 H 16.25357875 15.55521031 -15.13553340 H 17.12745713 14.48125918 -12.97932946 39 Lattice="48.10036392 0.0 0.0 0.0 48.10036392 0.0 0.0 0.0 48.10036392" Properties=species:S:1:pos:R:3 dft_energy_ryd=-335.75174121 molecule_idx=1205 crystal_idx=1041 pbc="T T T" H 20.67876599 26.78340568 21.42063149 H 21.17363033 24.57108981 20.40870647 C 21.42971214 26.13613953 21.87493931 H 21.92663083 27.57209449 23.41132062 C 21.70941796 24.88939546 21.30326016 C 22.11576410 26.57511931 23.01785885 H 21.86147562 27.84115516 25.44333774 H 22.33619064 29.55484769 27.37747995 H 22.60871926 19.40936248 21.92833976 C 22.68213359 24.04958050 21.86828711 C 22.80832287 27.90603416 25.97125826 C 23.06391993 25.73656465 23.60876477 C 23.05644190 28.81557749 27.03179745 H 22.92196715 23.10294546 21.38609499 H 22.90217749 21.68023944 22.87875316 C 23.34514761 24.45469048 23.02906367 C 23.57648813 19.70766541 22.33363505 C 23.74406856 20.99208280 22.84841599 C 23.87092007 27.04475784 25.71425784 C 23.95187633 25.94759828 24.77703147 C 24.30741565 28.65943962 27.58839113 H 24.50249849 17.78597398 21.96076840 C 24.63842978 18.79328244 22.35473731 C 24.41733939 23.86760592 23.83840123 H 24.75855012 29.21821858 28.40298108 C 24.78016485 24.84947157 24.84191281 S 25.18510768 27.39915558 26.81176552 C 24.98059881 21.39916637 23.39719659 C 25.14377719 22.71147499 24.00969959 C 25.86673907 19.17363950 22.90856503 H 25.54421396 24.23364427 26.76740198 C 26.03571231 20.45824109 23.42796381 C 25.87601481 24.32556426 25.72010358 H 26.69417218 18.46365651 22.94131500 C 26.19050184 22.93217556 25.09662530 H 26.15474816 22.12009356 25.83909952 H 26.99499031 20.74346880 23.86053541 H 26.75710559 24.98457458 25.73293766 H 27.20401589 22.90667331 24.66223156 38 Lattice="42.94516212 0.0 0.0 0.0 42.94516212 0.0 0.0 0.0 42.94516212" Properties=species:S:1:pos:R:3 dft_energy_ryd=-578.49959633 molecule_idx=1206 crystal_idx=1042 pbc="F F F" S 18.34483742 21.01895380 -25.23627924 H 18.60486381 25.02284054 -21.03125041 H 18.81656312 25.97820730 -23.36004450 S 18.97259172 18.33234216 -24.00310128 C 19.00607216 20.11131720 -24.02987110 S 19.58790009 23.29389966 -23.26448147 C 19.69786973 24.94609368 -20.95884957 C 19.69471614 20.55437565 -22.84506893 C 19.84524139 18.15928594 -22.46406134 C 19.90977742 25.91438852 -23.26411773 H 19.94627061 24.13417412 -20.26400786 C 20.00131623 21.85116585 -22.39896942 H 20.08477230 25.88401185 -20.52965285 S 20.17049141 16.68818700 -21.80883280 C 20.16121231 19.50455119 -21.98211479 H 20.27194320 26.85380033 -22.82199300 C 20.32578934 24.75142694 -22.34359748 H 20.35077898 25.80981457 -24.26552757 C 20.82771822 19.96539967 -20.85391406 S 20.83685501 21.72074131 -20.87601402 S 21.50098594 19.13432989 -19.48036351 C 21.85529938 24.66927089 -22.28444490 H 22.20624822 23.87181281 -21.61802644 H 22.24431961 25.62464877 -21.89764766 H 22.27395311 24.50059217 -23.28554239 H 23.16370987 18.97928531 -22.01131695 H 23.18076219 17.39087221 -21.20321269 C 23.35160373 19.08603365 -19.84110488 H 23.47683329 17.23443857 -18.67716335 H 23.55066048 21.10986844 -20.63520865 C 23.60535330 18.40248021 -21.18656870 H 23.70781432 18.72333770 -17.70996565 H 23.73399259 20.99605908 -18.86049860 C 23.90537518 18.24622041 -18.68075266 C 23.94664004 20.49585642 -19.81496057 H 24.69212647 18.33829489 -21.35755073 H 24.99561089 18.15921508 -18.80107043 H 25.03933379 20.43060918 -19.94105471 17 Lattice="23.82013872 0.0 0.0 0.0 23.82013872 0.0 0.0 0.0 23.82013872" Properties=species:S:1:pos:R:3 dft_energy_ryd=-263.49459252 molecule_idx=1207 crystal_idx=1043 pbc="F F F" H 9.93479128 10.74690568 -12.74374586 O 10.07386428 12.34219346 -14.65411488 N 10.87769138 11.10753329 -12.86715441 C 10.96082196 12.10572426 -13.83415773 O 11.05750153 12.02199805 -10.74068735 H 11.04901116 12.58536796 -8.77857014 H 11.71895090 10.94148426 -9.06162226 H 11.76018155 10.13355284 -11.23252332 C 11.69746155 11.14040224 -11.68434924 C 11.67537706 11.97941675 -9.44360666 N 12.18061740 12.79440757 -13.82605221 H 12.30937006 13.49859378 -14.54822355 H 12.69246186 12.40741156 -9.46959073 N 13.03506667 11.55400580 -12.05575524 C 13.27830114 12.54433406 -12.99592994 H 13.78717250 11.41446416 -11.38888461 O 14.35663101 13.12747757 -13.12030508 18 Lattice="21.81833388 0.0 0.0 0.0 21.81833388 0.0 0.0 0.0 21.81833388" Properties=species:S:1:pos:R:3 dft_energy_ryd=-217.60134393 molecule_idx=1208 crystal_idx=1044 pbc="F F F" H 8.71835448 11.39755174 -9.78353722 H 8.64858253 12.10939712 -12.25252154 H 8.39276421 9.91656812 -10.74695229 C 9.09747310 10.74958755 -10.58799427 N 9.33331994 11.49251114 -11.82649412 C 10.53235012 11.24684410 -12.44285240 C 10.50989652 10.23383430 -10.24566724 H 10.47300656 9.26941768 -9.72229404 O 10.87767463 11.74256002 -8.31204986 O 10.93484226 11.74718760 -13.49695262 H 11.33401907 9.27090845 -12.09173329 C 11.29941343 10.23424974 -11.56623790 C 11.27922903 11.24290213 -9.36697063 N 12.47901888 11.48679816 -9.98267892 C 12.71292219 10.74630779 -11.22289497 H 13.41579852 9.91133408 -11.06605317 H 13.16425773 12.10317397 -9.55658077 H 13.09349433 11.39528381 -12.02595232 14 Lattice="19.45820772 0.0 0.0 0.0 19.45820772 0.0 0.0 0.0 19.45820772" Properties=species:S:1:pos:R:3 dft_energy_ryd=-189.01882468 molecule_idx=1209 crystal_idx=1045 pbc="F F F" O 7.90010197 9.13104260 -7.58384895 O 8.29855593 8.68610069 -9.74628145 O 8.62403701 8.21105278 -11.91484624 C 8.65117162 9.29663501 -8.52005649 C 9.05430291 8.78426351 -10.93779932 H 9.56994914 11.46029829 -10.11850932 H 9.82456819 10.84593457 -7.69170633 C 9.93897408 10.09100171 -8.47871407 C 10.33825857 9.58365342 -10.88662443 C 10.30911563 10.69524552 -9.83525824 H 10.52251464 9.96226815 -11.89893575 H 10.72856589 9.39414405 -8.14755754 H 11.14589589 8.86725947 -10.65586620 H 11.28951724 11.18662895 -9.77952446 15 Lattice="23.17784868 0.0 0.0 0.0 23.17784868 0.0 0.0 0.0 23.17784868" Properties=species:S:1:pos:R:3 dft_energy_ryd=-230.6222053 molecule_idx=1210 crystal_idx=1046 pbc="F F F" H 9.91139250 12.49147183 -9.51735757 H 9.91230421 10.68349878 -9.51689570 C 10.53155734 11.58784335 -9.49049192 H 11.14177281 11.58838746 -8.57680475 O 11.43502361 13.90202611 -11.10460491 O 11.43651169 9.27376283 -11.10403936 N 11.38356272 11.58792591 -10.67362418 H 12.25693228 13.10083543 -14.45087329 H 12.25751581 10.07498762 -14.45062540 C 11.77575501 12.75420457 -11.34520382 C 11.77632876 10.42179409 -11.34502015 C 12.31096761 12.26384086 -13.76495110 C 12.31128731 10.91199062 -13.76492207 N 12.68881278 12.32138560 -12.35678394 N 12.68915773 10.85492708 -12.35668401 10 Lattice="15.45518016 0.0 0.0 0.0 15.45518016 0.0 0.0 0.0 15.45518016" Properties=species:S:1:pos:R:3 dft_energy_ryd=-106.64455317 molecule_idx=1211 crystal_idx=1047 pbc="F F F" H 6.39738877 6.03105942 -8.85278882 H 6.54644740 6.11158472 -6.34055205 C 6.99785248 6.79616209 -8.35337040 C 7.07998303 6.84105856 -6.95624291 N 7.64032213 7.67981029 -9.14026020 N 7.80938939 7.76989287 -6.30944597 C 8.36972543 8.60864757 -8.49346533 C 8.45185535 8.65354163 -7.09633575 H 8.90325178 9.33812727 -9.10915459 H 9.05231763 9.41864897 -6.59691738 24 Lattice="30.54865212 0.0 0.0 0.0 30.54865212 0.0 0.0 0.0 30.54865212" Properties=species:S:1:pos:R:3 dft_energy_ryd=-292.18340261 molecule_idx=1212 crystal_idx=1048 pbc="F F F" H 10.83949584 15.06177256 -16.25255321 C 11.87226024 15.36389384 -16.09888606 H 12.22320217 15.29883339 -13.96697709 O 12.55024049 15.68703904 -17.26476584 C 12.58376031 15.49533152 -14.97212213 C 13.91258355 15.97015598 -16.88105499 C 13.98684986 15.92517906 -15.32413639 H 14.19900478 16.91503470 -17.36054119 H 14.25082599 16.90597853 -14.89957444 H 14.67714949 13.96488159 -14.60222520 O 14.75664234 14.90957701 -17.36924836 C 15.10633495 14.88923021 -15.00616569 C 15.73359094 14.65648710 -16.38988568 H 15.92791308 16.15411766 -13.41142735 H 16.15727826 13.66301869 -16.58839726 C 16.27027843 15.40963624 -14.14733641 H 16.76265615 13.59526558 -12.80092836 O 16.78661587 15.67092912 -16.48554519 C 17.11611339 14.32119276 -13.52708823 C 17.25416247 16.01750766 -15.19920549 H 17.42194980 17.10142553 -15.17083752 C 18.35378727 14.38679405 -14.03462657 O 18.56596172 15.40292376 -14.94558137 H 19.22781034 13.77026208 -13.83735781 15 Lattice="23.67175104 0.0 0.0 0.0 23.67175104 0.0 0.0 0.0 23.67175104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.14200071 molecule_idx=1213 crystal_idx=1049 pbc="F F F" H 9.50679232 13.56977402 -12.65758553 N 9.72635236 10.87877454 -13.37412865 C 10.38358352 13.02954782 -12.30865685 S 10.41358228 9.40489150 -13.42942957 C 10.55866068 11.65856693 -12.62958435 H 11.27555876 14.68324896 -11.28343782 C 11.37174593 13.62859662 -11.54742468 C 11.72204216 10.93557806 -12.15694015 N 11.76301432 9.63757565 -12.54377267 C 12.51898101 12.93155877 -11.07863957 C 12.71795776 11.58093263 -11.35090121 H 13.25677349 13.46718290 -10.47902510 N 13.76626683 10.83256483 -10.85286658 H 13.93549821 9.93405852 -11.29566804 H 14.58339903 11.32735691 -10.51214772 8 Lattice="15.76867824 0.0 0.0 0.0 15.76867824 0.0 0.0 0.0 15.76867824" Properties=species:S:1:pos:R:3 dft_energy_ryd=-268.02701385 molecule_idx=1214 crystal_idx=1049 pbc="F F F" S 6.22991591 8.59219819 -9.22100662 N 6.38313941 7.13668199 -8.49916532 C 7.54673764 7.23515434 -7.81209931 N 7.55907744 9.40987376 -8.74364036 N 8.20509032 6.35294354 -7.02104919 C 8.21593596 8.52874807 -7.95063451 N 9.37998974 8.62642542 -7.26327004 S 9.53291255 7.17077365 -6.54193361 25 Lattice="26.24339844 0.0 0.0 0.0 26.24339844 0.0 0.0 0.0 26.24339844" Properties=species:S:1:pos:R:3 dft_energy_ryd=-266.19460759 molecule_idx=1215 crystal_idx=1050 pbc="F F F" H 10.30621811 11.77635430 -13.02104488 H 10.29171431 14.04453369 -11.64357143 H 10.38272733 14.04462537 -14.20962695 C 11.39810224 11.80483842 -12.89789017 C 11.38828575 13.98677717 -11.62391221 C 11.47934417 14.00309973 -14.14572268 H 11.65466215 11.29545582 -11.95833371 H 11.69475639 13.44951838 -10.71530716 H 11.85931236 11.26585839 -13.73550560 H 11.79502936 15.00667792 -11.58965080 H 11.86651424 13.49515233 -15.03735721 C 11.87799119 13.25573386 -12.87246118 H 11.87040062 15.02916554 -14.12862751 O 13.35666186 13.29205270 -12.68980998 N 14.03495819 12.64545139 -13.77530135 H 14.21967929 11.73438592 -11.44139802 O 14.42309952 13.57524302 -14.74965325 H 15.00648583 15.08275507 -13.39739305 N 14.90288031 11.29283476 -12.04741877 C 15.13324682 11.82809252 -13.28777349 C 15.40667320 14.53904464 -14.26512563 H 15.55624359 15.22233696 -15.10872649 H 15.66234877 10.75092905 -11.65033918 O 16.09942571 11.56482757 -14.00348951 H 16.34770390 14.02872073 -14.01902486 14 Lattice="23.74668576 0.0 0.0 0.0 23.74668576 0.0 0.0 0.0 23.74668576" Properties=species:S:1:pos:R:3 dft_energy_ryd=-246.23991823 molecule_idx=1216 crystal_idx=1051 pbc="F F F" H 10.20417787 10.51086063 -12.84191224 O 11.00798207 11.21555064 -15.06596206 C 10.94311153 11.11249317 -12.30977294 N 10.92550509 11.09011407 -10.97658051 H 11.19229367 11.27826989 -8.51447910 N 11.87406332 11.89361277 -14.48100282 C 11.87505898 11.87959216 -13.02162562 C 11.86543011 11.86382034 -10.36031678 N 11.85361491 11.86680767 -9.00618274 H 12.54813849 12.40733305 -8.50489249 N 12.81669411 12.63659279 -10.96060187 C 12.80787610 12.63161827 -12.29395706 O 12.73857607 12.58475761 -15.05188980 H 13.55300628 13.23410547 -12.81635256 18 Lattice="28.10988684 0.0 0.0 0.0 28.10988684 0.0 0.0 0.0 28.10988684" Properties=species:S:1:pos:R:3 dft_energy_ryd=-499.00151462 molecule_idx=1217 crystal_idx=1052 pbc="F F F" H 11.61882903 15.88948932 -13.33875479 O 11.55706923 14.81150521 -15.92080786 C 12.44059908 15.22456450 -13.03442480 O 12.51496405 12.83560092 -13.39521747 H 12.39611186 14.98171033 -11.96686713 C 12.46223300 13.96889901 -13.86746748 C 12.43683852 14.12975599 -15.40065939 H 13.21958419 13.28234399 -17.22395083 C 13.48209422 13.34246346 -16.16042280 H 13.63773183 12.34691174 -15.72630586 S 13.97450652 16.16472863 -13.46165393 S 15.07089197 14.28961926 -16.11295326 C 15.16636514 14.86476398 -13.36794216 C 15.57275670 14.09567619 -14.43148608 S 15.87669124 14.47196818 -11.81946570 S 16.74578972 12.84949463 -14.06645459 C 16.90629739 13.13661565 -12.33481711 S 17.88780594 12.28104858 -11.33750837 25 Lattice="30.46355676 0.0 0.0 0.0 30.46355676 0.0 0.0 0.0 30.46355676" Properties=species:S:1:pos:R:3 dft_energy_ryd=-448.00471903 molecule_idx=1218 crystal_idx=1053 pbc="F F F" H 12.15499167 16.02890160 -15.10317754 C 13.09008424 16.02805390 -15.67848539 H 13.10589440 15.14185439 -16.31971859 H 13.12978330 16.92190491 -16.31396982 H 13.36082113 17.28897617 -13.20193188 O 13.36775579 13.54008359 -14.31579994 O 14.00697596 14.85765183 -12.26212739 C 14.27964763 17.28374124 -13.80195482 S 14.23664305 14.50869957 -13.65698640 C 14.27320305 16.06255156 -14.71688338 H 14.31094185 18.19144747 -14.42040741 H 14.62263281 13.41345486 -16.34733264 H 15.14562025 17.28720521 -13.13322989 O 15.55575918 16.32391577 -17.11280129 C 15.70080822 13.40151932 -16.53577895 S 15.88678861 16.06349815 -15.71276022 H 15.89252369 13.74145871 -17.56189788 H 16.05492005 12.36814597 -16.42132976 S 16.26791671 13.89899725 -13.78827661 C 16.47517482 14.29505241 -15.56788768 O 16.84198560 16.92102385 -15.01925220 C 17.97892062 14.30375770 -15.87465861 H 18.12780729 14.64315208 -16.90917590 H 18.36589724 13.27916549 -15.78851352 H 18.52824494 14.96752899 -15.19740427 11 Lattice="21.30786756 0.0 0.0 0.0 21.30786756 0.0 0.0 0.0 21.30786756" Properties=species:S:1:pos:R:3 dft_energy_ryd=-262.69407401 molecule_idx=1219 crystal_idx=1054 pbc="F F F" O 8.89974328 12.91019090 -11.34026142 N 9.52291388 10.59514828 -9.92659382 H 9.85594417 8.88839066 -8.81499051 N 9.98110182 12.35686782 -11.55917952 N 10.23562130 9.50927917 -9.52388997 C 10.30486794 11.14878990 -10.82125592 O 10.86045999 12.72427489 -12.36866305 C 11.48761434 9.35237812 -10.15640502 N 11.48239004 10.47400410 -11.01272608 H 12.21836446 10.74099552 -11.65952864 O 12.33413069 8.48283256 -9.99965791 16 Lattice="26.33807232 0.0 0.0 0.0 26.33807232 0.0 0.0 0.0 26.33807232" Properties=species:S:1:pos:R:3 dft_energy_ryd=-184.83184773 molecule_idx=1220 crystal_idx=1055 pbc="F F F" H 10.20941415 12.14153853 -12.18341979 C 11.25723591 11.86143598 -12.00055526 H 11.35472270 11.67357060 -10.92020048 H 11.47936913 10.93539473 -12.54571555 N 12.05161269 14.24523059 -11.84753764 C 12.16646115 12.96515475 -12.41172352 C 13.00671563 14.97866262 -12.39771611 C 13.21430480 12.95915575 -13.31717425 H 13.20405107 16.02638499 -12.19247078 N 13.74461050 14.24125333 -13.30047272 H 13.81871814 11.13365902 -14.48450980 C 13.99987486 12.18020274 -14.25111331 C 14.88986412 14.33462054 -14.19403884 C 14.98163646 12.97119569 -14.77436233 O 15.56945199 15.33799956 -14.36171646 H 15.73869372 12.70127753 -15.50401013 19 Lattice="27.823377960000002 0.0 0.0 0.0 27.823377960000002 0.0 0.0 0.0 27.823377960000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.5403032 molecule_idx=1221 crystal_idx=1056 pbc="F F F" H 12.84527324 11.84578009 -10.85339481 O 12.57945410 12.16552127 -11.74356845 H 12.51537074 14.03094343 -15.93995650 H 12.29506053 12.25895580 -14.23737609 H 13.17695182 16.38023757 -16.39939103 C 13.21130545 14.54318008 -15.27395908 C 13.58754914 15.86264802 -15.53222552 C 13.62015520 11.89318505 -12.58476453 C 13.36320372 12.38416419 -14.00802972 C 13.73709931 13.85521132 -14.16974515 O 14.65251893 11.33732246 -12.22950292 C 14.48807536 16.51426874 -14.67987345 O 14.07001346 11.55468068 -14.94280708 H 14.78559524 17.54354884 -14.88340206 C 14.63261067 14.51379811 -13.31523425 C 15.00348433 15.84024388 -13.56828229 H 14.96339963 11.41375318 -14.56798286 H 15.05052037 13.99438618 -12.45107383 H 15.69822411 16.34403655 -12.89529564 24 Lattice="44.17936236 0.0 0.0 0.0 44.17936236 0.0 0.0 0.0 44.17936236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-520.8920691 molecule_idx=1222 crystal_idx=1057 pbc="F F F" S 19.27918894 18.57944211 -24.19651982 S 20.17193668 21.06183358 -22.54757913 H 20.32759539 17.57809701 -26.14335063 C 20.49612643 19.68459871 -23.57419687 H 20.55477056 16.57475964 -24.68640829 C 20.59142407 17.59732322 -25.08006113 S 21.16012089 23.63958329 -20.79927633 H 21.48428568 26.64088614 -19.77154207 H 21.73528850 25.59798250 -18.36109134 C 21.76884303 19.43610012 -23.94682917 C 21.88102234 21.54606110 -22.44963733 C 21.98880470 18.25379897 -24.84822215 C 22.17910997 25.91411209 -19.31969121 C 22.28688843 22.62185167 -21.71827500 C 22.39905663 24.73181414 -20.22107551 H 22.43262348 18.56993350 -25.80682046 H 22.68362843 17.52702656 -24.39637309 S 23.00779191 20.52833038 -23.36863475 C 23.57648942 26.57058983 -19.08785240 H 23.61314110 27.59315164 -19.48150552 C 23.67179848 24.48330908 -20.59371704 H 23.84031902 26.58981544 -18.02456311 S 23.99597369 23.10608037 -21.62033347 S 24.88872273 25.58846940 -19.97139475 22 Lattice="31.89059748 0.0 0.0 0.0 31.89059748 0.0 0.0 0.0 31.89059748" Properties=species:S:1:pos:R:3 dft_energy_ryd=-456.66359706 molecule_idx=1223 crystal_idx=1058 pbc="F F F" S 12.81204603 16.18206132 -14.04959879 H 12.82120365 15.05802249 -17.15028890 S 13.53266191 16.99571756 -15.81788969 S 13.77308331 15.15672884 -11.54672134 C 13.78588812 15.50391603 -16.87807576 C 14.21767421 15.76793306 -13.02429298 H 14.43276011 14.77863881 -16.36085273 S 14.59154090 15.98116440 -18.41402163 N 15.44745847 15.98366514 -13.50674504 H 15.53661277 16.28212627 -14.48507325 C 16.33017239 15.94514012 -17.95968872 H 16.52374808 15.95309030 -11.71042855 H 16.59799466 16.89155186 -19.75202780 C 16.66671629 15.68397611 -12.76536660 H 16.91281516 14.61218980 -12.82018100 S 16.96976205 15.29676532 -16.57086984 N 17.07709936 16.48572544 -18.95045546 H 17.48664473 16.26690386 -13.20155071 C 18.53671765 16.48571231 -18.95145581 H 18.91987650 15.45495464 -18.95578450 H 18.87727658 17.01780162 -19.84684699 H 18.91684585 16.98281350 -18.04838288 14 Lattice="21.8964438 0.0 0.0 0.0 21.8964438 0.0 0.0 0.0 21.8964438" Properties=species:S:1:pos:R:3 dft_energy_ryd=-220.29996793 molecule_idx=1224 crystal_idx=1059 pbc="F F F" N 8.26352718 10.32868760 -11.26430066 N 8.30580094 10.47984326 -9.96795565 N 9.42128416 10.86466476 -11.73329262 N 9.46301983 11.10038182 -9.57742496 H 9.65951624 10.82039396 -12.72143113 C 10.15335093 11.33557667 -10.69332277 C 11.50701652 11.95052588 -10.79741292 H 11.59963795 12.51123890 -11.73872702 H 11.61520740 12.66045096 -9.96474858 H 11.74963569 8.82405431 -11.50189829 H 12.61027436 10.38639480 -9.74432476 C 12.64304261 10.90795305 -10.70841170 S 12.65160363 9.66637094 -12.05810994 H 13.61214747 11.41852792 -10.78370387 9 Lattice="18.14669136 0.0 0.0 0.0 18.14669136 0.0 0.0 0.0 18.14669136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-122.17762053 molecule_idx=1225 crystal_idx=1060 pbc="F F F" H 7.51193433 9.53286993 -9.02900774 O 8.34509191 7.17857456 -9.12076442 C 8.60217213 9.52400470 -9.05046602 H 8.86184877 6.34408297 -9.11629025 H 8.84343432 11.63007596 -9.08269598 C 9.27078466 8.19851409 -9.05009494 C 9.32281872 10.65123913 -9.08589981 H 10.41253699 10.60013793 -9.11872370 O 10.47882053 7.98994309 -8.99549946 13 Lattice="22.86842544 0.0 0.0 0.0 22.86842544 0.0 0.0 0.0 22.86842544" Properties=species:S:1:pos:R:3 dft_energy_ryd=-292.09726049 molecule_idx=1226 crystal_idx=1061 pbc="F F F" H 9.62235220 12.41951920 -12.50121389 N 9.53846297 10.61429989 -13.50230801 N 10.03295726 11.49661524 -12.61545526 N 10.24440986 9.53158424 -13.44500006 C 11.10202026 10.97966580 -11.94852888 N 11.26540177 9.71948418 -12.45850291 N 11.55101276 12.92521283 -10.57305674 C 11.85806040 11.66056450 -10.94032754 O 12.10977304 8.84768682 -12.17647910 N 12.48405603 13.13869718 -9.64551725 N 12.93391169 11.15447187 -10.24833915 H 12.55270692 14.01351098 -9.12833747 N 13.31701265 12.11082509 -9.42907156 45 Lattice="37.21847724 0.0 0.0 0.0 37.21847724 0.0 0.0 0.0 37.21847724" Properties=species:S:1:pos:R:3 dft_energy_ryd=-547.83088958 molecule_idx=1227 crystal_idx=1062 pbc="F F F" H 15.93275318 21.03005474 -16.74753610 H 16.22672527 20.38895067 -19.24330889 O 16.10557618 19.73702193 -14.27553981 S 16.24144299 18.40920062 -14.93628268 S 16.43569341 18.40136869 -17.01743015 H 16.85079242 22.05218031 -19.22398970 H 16.76144430 17.42225780 -19.34897256 H 16.90389782 22.50465134 -16.95138039 C 16.95438015 21.42821149 -16.73361259 C 17.14025997 20.99320940 -19.16484846 H 17.29817321 18.82836796 -20.28016736 H 17.36146815 21.29437499 -15.72484125 H 17.51991863 16.80209118 -21.61647103 H 17.79163367 20.77869339 -20.02073172 C 17.64501666 17.92145558 -19.77701953 H 17.78167636 15.16113641 -19.74362795 C 17.84548618 20.77273987 -17.81203588 C 18.06923111 19.21046855 -17.50463749 H 18.22433831 16.41272263 -17.54903306 C 18.27215395 16.98093107 -20.83264808 C 18.67017716 15.65012013 -20.17365668 C 18.66977770 18.25021062 -18.64318163 S 18.52675388 17.76890338 -14.61837941 O 18.62802520 16.34392637 -15.03924979 H 18.89310222 22.63477850 -18.05522743 C 19.09185398 16.88879437 -18.02285200 C 19.16157552 21.59644159 -17.81215640 H 19.09395408 14.96483626 -20.92515970 S 19.18683314 19.20644106 -15.98113330 H 19.24238650 18.58276219 -21.95212386 C 19.70057282 15.93726849 -19.06816109 H 19.62991050 21.61017603 -16.81880990 C 19.52002528 17.64130736 -21.45116955 H 19.64600635 19.80389338 -19.82695251 H 19.83644263 17.05638987 -17.23362912 H 19.90390131 21.26070037 -18.53956262 H 19.97645918 15.00057557 -18.56050448 C 19.92338868 18.87907906 -19.30419372 H 19.95721680 16.97522699 -22.21253701 C 20.55046181 17.92030116 -20.34033952 H 20.66234952 19.13171470 -18.52749104 C 20.95451520 16.59428439 -19.67252398 H 21.42076072 15.92529940 -20.41341779 H 21.43933357 18.41071381 -20.76803972 H 21.69662296 16.78023488 -18.87990156 25 Lattice="28.8062082 0.0 0.0 0.0 28.8062082 0.0 0.0 0.0 28.8062082" Properties=species:S:1:pos:R:3 dft_energy_ryd=-331.68309377 molecule_idx=1228 crystal_idx=1063 pbc="F F F" H 10.30784060 14.19447631 -13.12305647 H 10.41399841 14.29481127 -14.90470719 C 10.85900081 13.84439846 -14.00840588 H 12.08591885 14.98303972 -16.59395818 H 10.71838962 12.75428915 -14.05328547 C 12.30591603 14.17656665 -13.87572794 O 12.72194450 13.21773387 -11.65771072 C 13.00643336 15.34935491 -16.12341594 C 13.14709423 14.81420388 -14.73961742 C 13.07244343 13.82333321 -12.66364579 H 12.98320648 16.45086784 -16.11701861 N 14.39755904 14.37023108 -12.89149001 S 14.39760090 14.78162320 -17.19372001 N 14.39790192 14.98241033 -14.13444710 H 15.81189868 16.45069808 -16.11688923 C 15.72283928 13.82352588 -12.66362705 C 15.64801537 14.81419332 -14.73942595 C 15.78873653 15.34926341 -16.12332545 O 16.07342255 13.21806725 -11.65731904 C 16.48917539 14.17636368 -13.87572458 H 18.07696281 12.75435233 -14.05322637 H 16.70920700 14.98311033 -16.59406692 C 17.93634310 13.84444180 -14.00858333 H 18.38107476 14.29461029 -14.90490101 H 18.48746890 14.19442626 -13.12309681 52 Lattice="45.971921519999995 0.0 0.0 0.0 45.971921519999995 0.0 0.0 0.0 45.971921519999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-629.57240987 molecule_idx=1229 crystal_idx=1064 pbc="T T T" H 18.89209882 25.91686905 19.68568059 H 19.75236944 26.41784885 21.94145113 C 19.97540049 25.88601790 19.86105273 H 20.16377561 27.78269908 20.87919537 C 20.37117662 26.72084249 21.08306822 O 20.29646894 24.48651155 20.03367652 N 21.33966538 19.80238165 21.61469889 N 21.33130374 20.93759437 21.41134649 H 20.49726923 26.26625507 18.95978116 N 21.21435652 22.16256558 21.31118113 H 21.63975726 24.59704390 22.38630442 C 21.86113180 26.52381583 21.41155795 C 21.70132338 24.31462079 20.24545588 H 21.84814040 22.38230824 19.29404524 H 22.13882512 27.03605591 22.34376860 C 22.05519820 22.83002198 20.27965204 C 22.16603161 25.03606922 21.52040332 H 21.95089663 22.38753516 26.46211111 O 22.17318502 23.05937451 25.78705241 H 22.46839007 22.79803427 23.20873601 H 22.25902046 24.75611418 19.39274388 H 22.48383885 26.93980692 20.60167299 H 22.59595011 20.84625947 24.38176887 H 22.74219098 18.61767569 25.68143490 H 23.39679400 24.71552272 24.30666107 C 23.56471980 22.90095538 23.15973682 C 23.57650737 22.68545614 20.58324755 O 23.60217179 24.88182898 21.67263289 H 23.81892942 21.62704845 20.74950378 C 23.60769767 23.05310566 25.68097013 C 23.70228265 20.88016354 24.38919696 C 24.00949641 23.49930551 21.81645880 C 23.96445900 23.77318211 24.35980485 H 23.92222237 18.92501251 23.50015680 O 24.16316236 21.59190959 23.22225101 H 24.05344456 23.60345686 26.53013069 O 23.68832105 20.95346109 26.83447829 C 23.83268379 18.76958966 25.68617098 C 24.15922558 21.62711752 25.65149103 O 24.33096901 23.09761288 19.42869819 C 24.27003364 19.47058703 24.38804856 H 23.81981511 19.18504003 27.83667042 H 24.30379578 17.77894732 25.76762862 C 24.22058386 19.60796807 26.90634224 H 25.10852475 23.53149691 21.82454511 H 24.40783516 24.07072390 19.47848276 N 25.42839781 24.04161366 24.31402153 H 25.26539736 21.67082406 25.64883463 H 25.36994757 19.53667770 24.34292937 N 25.78757323 25.11928292 24.80190294 H 25.32342871 19.66985150 26.98451398 N 26.24614383 26.09026504 25.21897867 18 Lattice="24.67061604 0.0 0.0 0.0 24.67061604 0.0 0.0 0.0 24.67061604" Properties=species:S:1:pos:R:3 dft_energy_ryd=-212.69242841 molecule_idx=1230 crystal_idx=1065 pbc="F F F" H 10.53999330 14.23162405 -10.37280614 H 10.68425157 13.86071004 -12.85671360 H 11.01707629 9.26098921 -13.90573064 C 11.49859149 13.90547523 -10.80757664 C 11.56334658 14.15852881 -12.27754831 S 11.54600918 12.09447798 -10.39890970 H 11.46946455 11.05208602 -14.16922872 C 11.68007192 10.09718020 -13.68263152 H 12.32203813 14.39297179 -10.26871006 C 12.63286441 14.67812293 -12.89316293 H 12.65519284 14.82451301 -13.97360012 C 12.71800781 9.97052622 -12.84694922 H 12.91460992 9.01666835 -12.34984408 H 13.43284130 11.98865209 -13.10688938 H 13.52153271 14.96453497 -12.32666289 S 13.49193242 11.57954593 -10.69695638 C 13.62244608 11.09950042 -12.49403684 H 14.68705196 10.82121532 -12.56936527 18 Lattice="24.67061604 0.0 0.0 0.0 24.67061604 0.0 0.0 0.0 24.67061604" Properties=species:S:1:pos:R:3 dft_energy_ryd=-212.69242841 molecule_idx=1231 crystal_idx=1065 pbc="F F F" H 10.53999330 10.43474512 -10.37280614 H 10.68425157 10.80565913 -12.85671360 H 11.01707629 15.40537996 -13.90573064 C 11.49859149 10.76089394 -10.80757664 C 11.56334658 10.50784036 -12.27754831 S 11.54600918 12.57189119 -10.39890970 H 11.46946455 13.61428315 -14.16922872 C 11.68007192 14.56918897 -13.68263152 H 12.32203813 10.27339738 -10.26871006 C 12.63286441 9.98824624 -12.89316293 H 12.65519284 9.84185616 -13.97360012 C 12.71800781 14.69584295 -12.84694922 H 12.91460992 15.64970082 -12.34984408 H 13.43284130 12.67771708 -13.10688938 H 13.52153271 9.70183420 -12.32666289 S 13.49193242 13.08682324 -10.69695638 C 13.62244608 13.56686875 -12.49403684 H 14.68705196 13.84515385 -12.56936527 26 Lattice="41.19202836 0.0 0.0 0.0 41.19202836 0.0 0.0 0.0 41.19202836" Properties=species:S:1:pos:R:3 dft_energy_ryd=-264.37271838 molecule_idx=1232 crystal_idx=1066 pbc="F F F" H 19.23477967 21.31279356 -22.05619703 O 19.39544733 22.72907994 -24.21708654 H 19.61760769 21.65501638 -14.96409809 H 19.98188027 21.31488176 -19.40857807 C 20.06511897 20.80646135 -15.46853086 O 20.03703108 20.85016040 -16.83830783 H 20.24378548 22.42178609 -26.59892584 C 20.24337820 21.88425327 -24.50946423 C 20.32948168 21.17263020 -22.06598687 C 20.43085987 20.35400497 -19.66733712 H 20.52054894 19.88670307 -23.79530530 C 20.67648384 20.05527408 -21.09239168 C 20.66960374 19.65794252 -15.02810515 H 20.69123519 20.70855555 -26.26347841 C 20.64681770 19.68267992 -17.28888724 H 20.72993340 22.12509712 -21.68319934 C 20.78184926 21.75026688 -25.92127314 H 20.82869076 19.37635201 -13.99281470 C 20.80273106 20.90823180 -23.48781604 C 20.78922408 19.47821451 -18.69400776 O 21.13481862 18.96738715 -21.48101878 C 21.04155025 18.93146040 -16.19615783 H 21.24789290 18.53396841 -19.00103850 H 21.55120695 17.97474688 -16.24296524 H 21.85459752 21.99833757 -25.93646380 H 21.90334393 20.91361249 -23.55046297 36 Lattice="43.68985236 0.0 0.0 0.0 43.68985236 0.0 0.0 0.0 43.68985236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-555.66901886 molecule_idx=1233 crystal_idx=1067 pbc="F F F" H 17.78455664 18.95406691 -22.14680041 H 18.30244236 20.51195582 -21.43295985 C 18.56917518 19.45669911 -21.56447160 H 18.67128982 18.98332955 -20.57955078 H 19.42828910 20.98209522 -24.93340445 S 20.06039613 19.29274110 -22.60073354 H 20.26063087 20.88499163 -26.52335455 C 20.31738115 21.28605158 -25.50234727 H 20.42319980 22.37871066 -25.53605316 S 20.69519159 20.29334240 -19.28673491 H 20.71851011 18.10095809 -20.41648239 C 21.08642154 20.65116782 -22.08442029 H 21.14674048 18.06424621 -18.66794531 C 21.22309164 21.14746707 -20.75627236 C 21.28140033 18.60041189 -19.61665384 H 21.33500378 25.06733391 -23.80516436 C 21.76647914 21.31806029 -23.13109997 S 21.80772797 20.55884356 -24.74830578 S 21.87454835 23.12343211 -18.93396903 C 21.91579649 22.36421630 -20.55117366 H 22.34727327 18.61494661 -19.87711045 C 22.40087625 25.08186415 -24.06562381 C 22.45918302 22.53481016 -22.92600119 H 22.53553370 25.61802685 -25.01433415 C 22.59585248 23.03111003 -21.59785376 H 22.96376858 25.58132023 -23.26579785 S 22.98708164 23.38893178 -24.39554039 H 23.25907416 21.30356478 -18.14622405 C 23.36489540 22.39622343 -18.17992919 H 23.42164832 22.79728206 -17.15892134 S 23.62187855 24.38953540 -21.08154176 H 24.25398692 22.70017859 -18.74887322 H 25.01098529 24.69894401 -23.10272395 C 25.11310024 24.22557561 -22.11780247 H 25.37983147 23.17031840 -22.24931202 H 25.89771946 24.72820789 -21.53547408 32 Lattice="33.70247244 0.0 0.0 0.0 33.70247244 0.0 0.0 0.0 33.70247244" Properties=species:S:1:pos:R:3 dft_energy_ryd=-296.45330829 molecule_idx=1234 crystal_idx=1068 pbc="F F F" H 12.96401975 16.87369330 -15.46525832 H 13.03337683 18.43196662 -17.46241634 H 13.56871562 15.51078533 -16.45794319 H 13.64385881 17.11257137 -18.50974077 C 13.86469182 16.35954430 -15.82966001 C 13.93545704 17.92015613 -17.82730115 H 14.29310942 19.03030000 -15.33133837 H 14.42863582 15.98430657 -14.96263097 H 14.55335438 18.64707782 -18.37362559 C 14.72036936 17.35074571 -16.63397443 S 14.95441372 14.67116991 -18.59319955 C 15.17249702 18.50039799 -15.71856447 H 15.79040273 19.22273057 -16.27461306 H 15.75112291 18.11607697 -14.86472915 N 15.97715485 16.70535740 -17.09167465 C 16.15212558 15.60616666 -17.87577390 H 16.82535274 17.23337074 -16.88220004 H 17.24510731 15.10575327 -15.54316372 N 17.48467774 15.24699443 -18.05320943 H 17.61180848 14.55083579 -18.78433548 H 18.27752037 15.71692969 -14.31827035 N 18.17379265 15.42290886 -15.28327328 C 18.61864228 15.99879448 -17.61913439 C 18.91543828 16.10817241 -16.23309219 H 19.20485245 16.49518125 -19.62228309 C 19.45467256 16.60718920 -18.56608759 C 20.02336013 16.89491233 -15.85139631 H 20.25035573 17.00215595 -14.78855674 C 20.56956233 17.34891870 -18.17306037 C 20.83595943 17.50338916 -16.80531049 H 21.21123057 17.81429761 -18.91950713 H 21.68756077 18.10034889 -16.47787461 22 Lattice="28.42073892 0.0 0.0 0.0 28.42073892 0.0 0.0 0.0 28.42073892" Properties=species:S:1:pos:R:3 dft_energy_ryd=-158.42036008 molecule_idx=1235 crystal_idx=1069 pbc="F F F" H 11.05242014 15.21538780 -12.84241631 H 11.16524697 15.51405783 -15.30044382 H 11.76137540 13.58782794 -12.95118957 H 11.91526457 13.90740561 -15.52132751 C 11.99964108 14.65748938 -12.84207315 C 12.12160649 14.97194774 -15.33369091 H 12.48620595 14.79979229 -11.86667521 H 12.70749253 15.35460243 -16.17998056 C 12.88262712 15.13466946 -14.00185687 H 13.07152171 16.21307576 -13.85928258 H 13.94031548 13.06663916 -12.43750633 C 14.23870762 14.44302829 -14.07968091 C 14.61562793 13.39348970 -13.22749425 H 14.90473204 15.66099353 -15.73702943 C 15.15877296 14.83862625 -15.06611393 C 15.84780486 12.74482803 -13.36282864 H 16.13352083 11.92871403 -12.69948354 C 16.38998010 14.20046031 -15.22032086 C 16.73348741 13.14141495 -14.36863803 H 17.08173313 14.51836794 -16.00424564 O 17.93440423 12.45898539 -14.47304334 H 18.44540645 12.83609108 -15.21257356 21 Lattice="30.068403120000003 0.0 0.0 0.0 30.068403120000003 0.0 0.0 0.0 30.068403120000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.87531832 molecule_idx=1236 crystal_idx=1070 pbc="F F F" H 13.15852718 13.52018615 -16.23938383 H 13.51254908 14.36852150 -17.76954585 C 13.95863982 13.99174176 -16.83549340 O 14.14478638 16.75592826 -17.81344878 N 14.44944060 15.16936378 -16.12273287 H 14.76958443 13.08285703 -14.23599507 C 14.47900328 16.44932324 -16.67572517 C 14.99768672 14.09792847 -13.91459301 C 14.88676997 15.17847837 -14.78411100 C 15.00644922 13.01182550 -17.12398724 C 15.00659300 17.38699551 -15.51950223 C 15.22140603 16.48933757 -14.37534609 C 15.43797357 14.36693598 -12.60654274 H 15.52642647 13.53869113 -11.90293190 O 15.16999361 18.59544284 -15.62819956 C 15.66236232 16.74053542 -13.07612632 C 15.76707737 15.66488371 -12.18471906 C 15.86927429 12.19709054 -17.35506345 H 15.91276919 17.75863103 -12.77750169 H 16.10622237 15.83205090 -11.16334252 H 16.63446775 11.48125394 -17.57371088 15 Lattice="23.45155092 0.0 0.0 0.0 23.45155092 0.0 0.0 0.0 23.45155092" Properties=species:S:1:pos:R:3 dft_energy_ryd=-282.26614748 molecule_idx=1237 crystal_idx=1071 pbc="F F F" O 9.64957796 14.06047895 -11.75278080 H 9.86196768 11.82025728 -10.68717219 H 10.40761637 9.34097988 -10.60710133 C 10.76619934 11.39659137 -11.12276475 C 11.08138214 10.04081267 -11.09718933 S 11.09621575 14.21754942 -11.72463118 N 11.58413205 12.27706719 -11.73094802 O 11.71432777 14.59744647 -10.46471608 O 11.77142258 14.59969685 -12.95598488 C 12.25857071 9.60799072 -11.71491203 H 12.51929515 8.55033445 -11.71849740 C 12.72733942 11.88563040 -12.32609090 C 13.09430248 10.54238523 -12.33331412 H 13.30615080 12.67916466 -12.79748554 H 14.01785895 10.23997362 -12.82277066 11 Lattice="20.454003359999998 0.0 0.0 0.0 20.454003359999998 0.0 0.0 0.0 20.454003359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-205.53808358 molecule_idx=1238 crystal_idx=1072 pbc="F F F" H 9.05238701 9.45158596 -12.81752622 O 9.09504395 8.30588857 -10.79299688 O 9.06423532 11.44849918 -9.40575795 O 9.75377113 9.89763916 -12.29452019 C 9.79307127 9.26457501 -11.07963258 C 10.20310961 11.01900489 -9.32660551 H 10.69676384 12.21848146 -7.93885695 C 10.81590837 9.90376755 -10.16114972 O 11.13718225 11.50013230 -8.44249089 H 11.21486430 9.13853143 -9.48220241 H 11.65108489 10.32931648 -10.73568268 13 Lattice="19.02352284 0.0 0.0 0.0 19.02352284 0.0 0.0 0.0 19.02352284" Properties=species:S:1:pos:R:3 dft_energy_ryd=-154.02829327 molecule_idx=1239 crystal_idx=1073 pbc="F F F" O 7.22262684 9.73169136 -11.19203174 H 8.11356091 8.03049960 -9.51764713 H 8.23580933 9.41714277 -8.42501585 C 8.21854763 9.92227454 -10.50870486 C 8.62865247 8.98600534 -9.36223014 O 9.02657536 11.00027424 -10.70297610 H 9.80867532 10.91940142 -10.06132990 C 10.14305206 8.76705820 -9.22259466 H 10.33762621 7.99714168 -8.45724730 H 10.55033268 8.39999589 -10.17538185 N 10.81399754 10.05997170 -8.92707434 H 10.64047469 10.34424087 -7.95995713 H 11.82512323 9.98935670 -9.05286332 13 Lattice="19.02352284 0.0 0.0 0.0 19.02352284 0.0 0.0 0.0 19.02352284" Properties=species:S:1:pos:R:3 dft_energy_ryd=-154.02829327 molecule_idx=1240 crystal_idx=1073 pbc="F F F" O 7.70347096 9.45875134 -11.70932588 H 8.00798867 10.86830500 -9.60889540 H 8.02092397 9.31203991 -8.76661355 C 8.53161386 9.20494461 -10.84626313 C 8.57024663 9.93379381 -9.49479111 O 9.46989156 8.23350728 -11.01560874 H 10.33900374 8.46272403 -7.89290036 C 9.98186454 10.21470202 -8.95695520 H 9.91596568 10.83849949 -8.04980516 H 10.55535479 10.77741914 -9.70720453 N 10.69803166 8.93268973 -8.72744577 H 11.69829769 9.08706159 -8.59025356 H 10.07240052 8.24061642 -10.19899193 18 Lattice="28.45407852 0.0 0.0 0.0 28.45407852 0.0 0.0 0.0 28.45407852" Properties=species:S:1:pos:R:3 dft_energy_ryd=-308.3997115 molecule_idx=1241 crystal_idx=1074 pbc="F F F" H 10.52851774 14.57533421 -15.31642585 C 11.56671778 14.47448216 -14.99863825 H 11.63522625 16.40947653 -14.04144677 H 11.80066924 12.50663958 -15.86107617 C 12.19227616 15.50575498 -14.28929264 C 12.28228223 13.31252754 -15.30690288 C 13.52958545 15.38756048 -13.89881276 C 13.61659554 13.18831696 -14.91398427 H 14.01685397 16.19371572 -13.35399600 H 14.17807396 12.28914097 -15.17124166 C 14.25618868 14.22289788 -14.20599169 H 15.44408373 12.00662490 -13.09044687 C 15.66273019 14.05548096 -13.77450960 C 16.09931125 12.86313302 -13.24975051 S 16.56517668 16.64506361 -14.52519250 C 16.65686598 15.10818293 -13.90507057 S 17.74166218 12.65690243 -12.78082553 S 18.23715354 14.60873568 -13.32636597 45 Lattice="43.2803574 0.0 0.0 0.0 43.2803574 0.0 0.0 0.0 43.2803574" Properties=species:S:1:pos:R:3 dft_energy_ryd=-620.84620399 molecule_idx=1242 crystal_idx=1075 pbc="F F F" H 17.60959443 20.18244858 24.85863846 H 18.39832170 19.59938508 22.71366083 H 18.53339803 24.27027320 21.36167537 O 18.53243283 19.88042877 24.80022374 O 19.03326455 23.43833469 21.48373806 H 18.94340204 21.23418397 23.23554764 C 18.99472019 20.15605217 23.45976927 H 20.16781019 24.24421527 19.24215265 O 19.87784282 25.94300819 20.33539704 C 20.41466706 23.78603534 21.33142120 H 20.59373793 20.02141329 21.21289751 O 20.44221274 18.25430651 23.27598259 C 20.44149081 19.70449275 23.36074948 H 20.86440815 21.94121250 20.24720936 C 20.61231577 24.72443005 20.12887634 H 20.45071979 26.50184316 20.90150972 O 21.15292015 21.72832228 22.29479000 H 20.79277084 24.27453898 22.24991518 C 21.21671397 22.50069387 21.13720214 C 21.15493035 20.28098741 22.12883968 H 20.98318147 20.01954379 24.26818357 H 22.11209084 17.52969864 25.13738375 H 21.57096518 16.59696956 23.13241796 C 21.74538719 17.68106308 23.21465092 H 22.43605583 23.10418387 18.85541486 O 22.53177972 17.97662365 24.37951615 C 22.10338437 24.98930195 19.87043724 H 22.21428378 25.58314650 18.95066246 O 22.62376075 22.86457123 20.93365123 C 22.58745609 19.73176234 22.01784120 C 22.84040080 23.65309771 19.72591637 C 22.54526941 18.19553638 22.00290983 H 22.81358274 25.21034164 21.68972457 O 22.64999765 25.80627605 20.93111395 O 23.22796575 20.17416026 20.81364441 H 22.02561559 17.86991147 21.08980898 H 23.15096137 20.06560464 22.90963885 H 23.17428861 21.15918107 20.82748573 H 24.24022524 17.72658846 22.83275392 O 23.84397634 17.59922368 21.94880091 C 24.35188880 23.79824391 19.56985224 H 24.55972665 24.51636120 18.76418085 H 24.77556667 24.20309244 20.50528888 O 24.98762837 22.57475944 19.18337056 H 24.90150987 21.92877401 19.90977773 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1243 crystal_idx=1075 pbc="F F F" H 4.43303068 4.83600179 -5.53263252 O 5.04647649 4.66165145 -4.79708572 H 5.52049283 5.50234678 -4.67028179 36 Lattice="42.36743448 0.0 0.0 0.0 42.36743448 0.0 0.0 0.0 42.36743448" Properties=species:S:1:pos:R:3 dft_energy_ryd=-348.05198309 molecule_idx=1244 crystal_idx=1076 pbc="F F F" H 14.36014524 21.08653016 -21.66264993 H 15.42565895 22.49357221 -19.89494588 C 15.44581706 21.16890064 -21.61409580 C 16.05194223 21.96699118 -20.61493600 H 15.79564272 19.86834632 -23.29627311 C 16.23846739 20.49573697 -22.52055620 C 17.42731874 22.09462038 -20.53426167 H 17.87840281 22.71571996 -19.76697571 C 17.65356059 20.60479740 -22.46910980 C 18.27946292 21.42414696 -21.45852640 H 17.95925596 19.30534641 -24.17348466 C 18.45604970 19.91030418 -23.41279061 C 19.72113283 21.49190846 -21.43070328 O 19.93899047 23.22037337 -19.77110489 C 19.82803737 19.99340920 -23.37348960 C 20.47735675 22.33874017 -20.46444011 C 20.46572786 20.76665719 -22.37187052 H 20.45588405 19.46786812 -24.09160217 C 21.95242719 22.09456139 -20.31005897 C 21.96520213 20.77418203 -22.39189125 H 22.00015917 23.38602773 -18.58606731 O 22.55832779 20.36503677 -23.40629539 C 22.59660962 22.73333586 -19.22090303 C 22.67816182 21.28217471 -21.19119477 C 23.93485555 22.52066220 -18.98465003 C 24.07171871 21.01612230 -20.94347682 H 24.40044237 19.62670255 -22.57410682 H 24.43141334 23.00799212 -18.14363357 C 24.69677182 21.65054303 -19.80967915 C 24.85872904 20.12005103 -21.72223334 C 26.18247880 19.87959995 -21.40286011 C 26.06256528 21.38999442 -19.51940040 H 26.75731952 19.17644213 -22.00609335 H 26.51260076 21.88000857 -18.65453921 C 26.79740504 20.52188832 -20.30156423 H 27.84371523 20.32046256 -20.06929292 28 Lattice="36.743096879999996 0.0 0.0 0.0 36.743096879999996 0.0 0.0 0.0 36.743096879999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-314.16532145 molecule_idx=1245 crystal_idx=1077 pbc="F F F" H 16.24872403 20.21918518 -14.73302368 H 16.38430015 17.87789098 -15.62979840 H 16.80157712 18.62038794 -19.12975455 H 16.97594015 20.16853298 -21.07149730 C 17.04856762 19.94085218 -15.41871380 C 17.11021462 18.63687045 -15.91608944 C 17.61332218 18.51993500 -19.84739996 C 17.71965171 19.38366399 -20.93881948 H 17.95580821 21.90414710 -15.40513144 C 18.01073685 20.88700280 -15.79255910 C 18.14569333 18.30171917 -16.79563528 N 18.09859740 15.89530644 -16.52686213 N 18.20349653 16.96091515 -17.29303762 C 18.34400314 14.78413814 -17.39252847 O 18.34194875 13.59801273 -17.06885468 N 18.49078825 16.60797700 -18.58346356 N 18.59153713 15.30044189 -18.70171513 C 18.56997226 17.51062818 -19.69035844 C 18.76117171 19.23229132 -21.86186498 H 18.83786491 19.91114273 -22.71095074 C 19.05331144 20.52561139 -16.65351230 C 19.13119859 19.22649063 -17.15865604 C 19.60204220 17.32586307 -20.61720971 C 19.69309473 18.19878930 -21.70352259 H 19.82080882 21.25077899 -16.92148992 H 19.94234391 18.92799994 -17.81974397 H 20.30270806 16.50447598 -20.47756154 H 20.49289712 18.07127031 -22.43256650 31 Lattice="46.18974024 0.0 0.0 0.0 46.18974024 0.0 0.0 0.0 46.18974024" Properties=species:S:1:pos:R:3 dft_energy_ryd=-489.5411713 molecule_idx=1246 crystal_idx=1078 pbc="F F F" O 18.61065267 17.27881385 22.89196151 N 19.19331407 18.00355587 22.06954812 O 19.12422799 17.87641892 20.83607446 H 19.57324677 18.62709629 24.64659164 C 20.03444818 19.10989985 22.60046521 C 20.11769017 19.29677677 23.98415227 H 20.60883949 19.75156770 20.62937554 C 20.70862670 19.93458981 21.69696413 C 20.89469759 20.34094807 24.47537293 H 20.98006850 20.51934884 25.54653741 C 21.48577299 20.97831775 22.19182752 C 21.58131387 21.19019123 23.58205998 H 22.01626138 21.63618816 21.50551012 C 22.37331486 22.28321418 24.11728566 N 22.51793492 22.65432582 25.37277573 O 23.09240363 23.08854013 23.25516573 N 23.36248135 23.75047133 25.37431539 C 23.68701520 23.98686819 24.11998868 H 24.42558480 24.35580386 21.53319009 C 24.55141330 25.02688461 23.59060171 H 24.85538630 25.91357158 25.53739566 C 24.84990629 25.09076778 22.21479415 C 25.09589399 25.97969197 24.47731282 C 25.68520526 26.09278727 21.72843037 C 25.92643306 26.98581896 23.99395329 H 25.93939633 26.16484126 20.67322188 C 26.20895100 27.02668964 22.62470364 H 26.35614684 27.73892601 24.65138618 O 27.33774129 28.09966055 20.88293206 N 27.09281648 28.10109233 22.10045739 O 27.52931764 28.93283435 22.91215155 16 Lattice="24.621823799999998 0.0 0.0 0.0 24.621823799999998 0.0 0.0 0.0 24.621823799999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-212.7982215 molecule_idx=1247 crystal_idx=1079 pbc="F F F" H 10.99822326 14.53596139 -14.66713186 S 11.20702490 15.33966303 -12.59126632 O 11.22886985 13.61392139 -14.99374261 C 11.69881035 12.98526556 -13.89063350 C 11.73278422 13.74206237 -12.66119630 H 12.10216579 11.12646452 -14.86703727 C 12.13439757 11.67306430 -13.92461285 N 12.22787093 13.05923729 -11.56771140 H 12.25888614 13.60111705 -10.70302809 H 12.38148012 11.20082067 -9.49120033 C 12.62069078 11.05476624 -12.74594479 C 12.67000362 11.75498831 -11.56020254 H 12.96301549 10.02196961 -12.76319263 C 13.17442105 11.21503768 -10.25575788 H 13.53820133 10.19007736 -10.39197590 H 14.00372152 11.82615004 -9.86593264 40 Lattice="40.71728304 0.0 0.0 0.0 40.71728304 0.0 0.0 0.0 40.71728304" Properties=species:S:1:pos:R:3 dft_energy_ryd=-413.29062061 molecule_idx=1248 crystal_idx=1080 pbc="F F F" H 15.90034312 19.09673765 -21.69861117 C 16.95238498 19.38210806 -21.69877826 H 17.09478562 19.49433055 -23.84867452 H 17.14445136 19.28633996 -19.53240390 C 17.61378568 19.61014967 -22.89573845 C 17.64467884 19.49761356 -20.47687378 H 17.80879106 21.52697784 -17.04845493 H 17.83134599 21.69204472 -18.84154714 C 18.43830551 21.46255537 -17.94750280 O 18.89970368 20.09379551 -18.00981426 C 18.97765623 19.98709621 -22.90636863 C 18.98167798 19.87033045 -20.45665531 H 19.15280120 20.05001464 -25.07329068 H 19.31204182 23.45041249 -17.91811956 C 19.62681907 22.39993754 -17.86110231 C 19.66352376 20.14878554 -21.66494430 C 19.69243900 20.18755587 -24.13466447 C 19.75433456 19.84982479 -19.14459116 H 20.19514162 22.22671652 -16.93432002 O 20.21757651 18.50745417 -19.01019992 O 20.49268885 22.20281133 -19.01019997 H 20.51512414 18.48354922 -16.93432001 C 20.95593104 20.86044088 -19.14459114 C 21.01782661 20.52270984 -24.13466449 C 21.04674179 20.56148013 -21.66494435 C 21.08344648 18.31032801 -17.86110238 H 21.39822373 17.25985296 -17.91811969 H 21.55746446 20.66025107 -25.07329067 C 21.72858770 20.83993518 -20.45665524 C 21.73260941 20.72316949 -22.90636855 O 21.81056180 20.61647000 -18.00981420 C 22.27196006 19.24771019 -17.94750303 H 22.87891948 19.01822090 -18.84154746 H 22.90147468 19.18328744 -17.04845538 C 23.06558673 21.21265206 -20.47687376 C 23.09647993 21.10011596 -22.89573855 H 23.56581435 21.42392572 -19.53240386 H 23.61548005 21.21593514 -23.84867445 C 23.75788072 21.32815759 -21.69877810 H 24.80992251 21.61352790 -21.69861113 11 Lattice="23.921163 0.0 0.0 0.0 23.921163 0.0 0.0 0.0 23.921163" Properties=species:S:1:pos:R:3 dft_energy_ryd=-257.08216708 molecule_idx=1249 crystal_idx=1081 pbc="F F F" H 10.11243617 13.16133131 -13.10849543 C 11.12863556 13.47714318 -13.37791132 H 11.17220675 13.85731431 -14.40236001 H 11.48711132 14.22348734 -12.65748107 O 11.64308700 12.09377281 -11.10524947 O 12.01953033 12.31477471 -13.37177153 C 12.16622086 11.74041281 -12.15224671 O 12.38954674 10.35330470 -8.59875865 C 12.79758464 10.16467114 -9.69458067 S 13.27684386 10.34516540 -12.31821973 N 13.33424890 9.79607438 -10.74037759 17 Lattice="26.1181368 0.0 0.0 0.0 26.1181368 0.0 0.0 0.0 26.1181368" Properties=species:S:1:pos:R:3 dft_energy_ryd=-236.43445049 molecule_idx=1250 crystal_idx=1082 pbc="F F F" O 10.50900557 12.86141967 -16.31364361 H 10.57951410 13.80672945 -13.70942270 C 11.12027381 12.50669722 -15.31864985 C 11.51532671 13.46280530 -14.18123750 O 11.51176832 11.21936694 -15.10947847 H 12.00010547 14.34910889 -14.61966339 N 12.34734302 12.74713043 -13.21583803 H 11.98842938 11.25411431 -14.22984519 O 13.47553208 14.71148182 -12.62468458 C 13.24202581 13.37390390 -12.55043481 H 13.61758159 12.59288738 -10.59797364 C 14.14535684 12.64588160 -11.56164563 H 14.30522108 11.61671604 -11.91297553 H 14.31870289 14.82339996 -12.09130394 N 15.37550519 13.44181523 -11.37278222 H 16.08874477 13.18459323 -12.05801951 H 15.76899638 13.31138160 -10.44183443 22 Lattice="25.95440232 0.0 0.0 0.0 25.95440232 0.0 0.0 0.0 25.95440232" Properties=species:S:1:pos:R:3 dft_energy_ryd=-379.30512267 molecule_idx=1251 crystal_idx=1083 pbc="F F F" S 10.69184652 12.90880104 -12.90844857 H 11.24204116 15.08399072 -12.09469571 H 11.32812307 10.63422622 -13.19396385 H 11.57693047 13.83931536 -10.85018315 H 11.60107844 11.14415631 -11.50249422 C 11.66567391 14.08663146 -11.91986076 C 11.70427152 11.44307057 -12.55443721 S 12.97364075 13.49308250 -15.13754716 H 12.98937146 15.54627310 -13.88891555 H 13.10936256 11.09747357 -14.93304820 C 13.15803085 14.08701894 -12.29144676 C 13.19111968 11.68060525 -12.84272582 C 13.46494808 14.57321207 -13.71093942 C 13.52430191 11.91145583 -14.32470716 O 13.71742450 12.77109534 -12.04149699 H 13.79475242 14.60990114 -10.52737755 O 13.86853598 14.96807263 -11.43409724 O 13.85237073 10.51504461 -12.37577139 O 14.01112397 13.76626250 -16.19291845 H 14.55359259 14.67420217 -13.82280166 H 14.61763589 11.93812438 -14.44881019 H 14.81312575 10.67728644 -12.45261499 19 Lattice="31.68923688 0.0 0.0 0.0 31.68923688 0.0 0.0 0.0 31.68923688" Properties=species:S:1:pos:R:3 dft_energy_ryd=-253.49058639 molecule_idx=1252 crystal_idx=1084 pbc="F F F" H 13.53336139 14.38723934 -15.12338977 H 13.91273206 16.35915963 -16.19870203 O 14.00540206 12.26097724 -14.03543427 N 14.54415860 14.20654609 -15.06171883 H 14.44248471 18.65865582 -17.35736886 C 14.99499202 16.19129074 -16.06556398 C 14.90060988 13.00690769 -14.45202424 N 15.45185806 15.11059225 -15.50559833 C 15.48461666 18.41850599 -17.15263573 C 15.86951529 17.23580083 -16.53326967 H 16.81581260 12.64213053 -15.36729158 C 16.37867403 12.70967168 -14.36110789 H 16.50345365 11.76147463 -13.82980829 H 16.48492312 20.22903472 -17.95942870 C 16.58051238 19.26068726 -17.47325473 H 16.90829788 13.51914904 -13.84102265 S 17.59833187 17.17325908 -16.35072928 C 17.78948363 18.71469411 -17.09595446 H 18.78333175 19.13677508 -17.21824849 19 Lattice="31.68923688 0.0 0.0 0.0 31.68923688 0.0 0.0 0.0 31.68923688" Properties=species:S:1:pos:R:3 dft_energy_ryd=-253.49058639 molecule_idx=1253 crystal_idx=1084 pbc="T T T" H 12.89904211 12.54559879 17.21824849 C 13.89289023 12.96767976 17.09595446 S 14.08404199 14.50911479 16.35072928 H 14.77407598 18.16322483 13.84102265 C 15.10186148 12.42168661 17.47325473 H 15.19745074 11.45333915 17.95942870 H 15.17892021 19.92089924 13.82980829 C 15.30369983 18.97270219 14.36110789 H 14.86656126 19.04024334 15.36729158 C 15.81285857 14.44657304 16.53326967 C 16.19775720 13.26386788 17.15263573 N 16.23051580 16.57178162 15.50559833 C 16.78176398 18.67546618 14.45202424 C 16.68738184 15.49108313 16.06556398 H 17.23988915 13.02371805 17.35736886 N 17.13821526 17.47582778 15.06171883 O 17.67697180 19.42139663 14.03543427 H 17.76964180 15.32321424 16.19870203 H 18.14901247 17.29513453 15.12338977 22 Lattice="36.99864756 0.0 0.0 0.0 36.99864756 0.0 0.0 0.0 36.99864756" Properties=species:S:1:pos:R:3 dft_energy_ryd=-269.64819475 molecule_idx=1254 crystal_idx=1085 pbc="F F F" H 15.04815337 17.55723354 -21.51964556 C 16.06811955 17.74945352 -21.88778380 H 16.14177630 18.81349525 -22.14012786 H 16.22159451 17.12614705 -22.77587379 C 17.06185860 17.39417242 -20.82241802 N 17.45092962 18.36167882 -19.96675515 N 17.48356214 16.10230173 -20.79400594 H 17.85614407 20.71253194 -19.05174600 C 18.31622291 17.97980601 -19.01116436 N 18.34582590 15.73062099 -19.84151633 C 18.43818189 20.36411539 -18.19998497 C 18.77259513 19.00938833 -18.04420126 C 18.76040650 16.64843143 -18.95199705 N 18.81560617 21.28889543 -17.30091387 H 19.45663090 16.31146353 -18.18529971 N 19.52458657 18.61211388 -17.00197401 N 19.54372075 20.89957090 -16.25034658 C 19.89292045 19.58934122 -16.14749667 H 20.40444875 19.73020885 -14.07285647 C 20.76487513 19.23101629 -14.98101889 H 20.79328122 18.14497681 -14.84171834 H 21.78847701 19.59295407 -15.16107267 36 Lattice="48.771707039999995 0.0 0.0 0.0 48.771707039999995 0.0 0.0 0.0 48.771707039999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-560.5164657 molecule_idx=1255 crystal_idx=1086 pbc="F F F" S 19.02969272 26.04119905 24.76286406 S 19.84934973 28.71769989 23.83433105 C 20.16675902 26.99672202 24.04599294 H 20.70356454 23.94037183 24.13541067 N 21.41022380 26.67104092 23.49080809 H 21.48545778 24.80005443 25.42836701 H 21.51788812 29.86424852 22.48311284 C 21.53853973 29.06522146 23.23315194 H 21.61765813 27.61320990 21.60624501 C 21.68144825 24.33726793 24.44911279 C 21.98986059 27.73644162 22.63479347 C 22.07843393 25.41061602 23.46053500 H 22.16954511 29.36729966 24.07992410 H 22.29206552 22.39351045 25.13069700 C 22.72716643 23.22093076 24.54866532 H 22.93922278 22.83551357 23.54017867 O 22.99521778 25.27258508 22.64505874 H 23.07928375 27.62645297 22.62189636 H 23.84867666 24.06615459 26.21063339 C 24.03663844 23.68685836 25.19512509 H 24.45355892 24.52232972 24.61657908 H 24.77098289 21.77880766 25.98183801 C 25.06140358 22.54762048 25.24933130 H 25.10641914 22.00895476 24.28992200 C 26.44365474 23.05014682 25.59270195 S 26.50992011 19.70634582 25.28822543 O 26.65730183 24.15986657 26.08604287 N 27.57341545 22.25620921 25.23093651 C 27.63737372 20.87702779 25.01160870 H 28.75854293 23.98408244 24.99711906 C 28.89447592 22.92793595 25.25370125 S 29.23881445 20.44194882 24.41505987 H 29.31734382 22.86983775 26.26827275 H 29.59370386 22.52393276 23.21840570 C 29.76941415 22.18301319 24.24778763 H 30.83368743 22.27524685 24.49227007 20 Lattice="27.572643 0.0 0.0 0.0 27.572643 0.0 0.0 0.0 27.572643" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.98960624 molecule_idx=1256 crystal_idx=1087 pbc="F F F" H 10.77029031 14.57026576 -14.75641579 C 11.85355561 14.72300257 -14.67928563 H 12.03820009 15.77747253 -14.43500416 H 11.90315056 12.89657660 -13.43418173 H 12.09165330 13.55620119 -16.53901837 C 12.47822474 13.82963339 -13.58293556 H 12.57279396 14.34840886 -12.62047738 C 12.61183214 14.33819815 -15.96390929 H 12.80198769 15.17763882 -16.64312694 N 13.80317576 13.52413053 -14.11948000 C 13.93713259 13.75454824 -15.47186341 H 14.53790908 11.94349440 -12.93681821 C 14.84436231 12.93279728 -13.32455041 O 14.94425426 13.49942145 -16.14354164 C 15.25689845 13.83664094 -12.14727400 O 14.95436083 15.03178278 -12.07386116 H 15.70988540 12.78275171 -13.99189230 H 16.26543728 12.22812189 -11.25785981 N 15.98262637 13.19833823 -11.17501757 H 16.34523883 13.75354426 -10.40645637 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1257 crystal_idx=1087 pbc="F F F" H 4.30577267 4.61308516 -4.98198613 O 4.94627878 5.31144703 -4.75931597 H 5.74794854 5.07546781 -5.25869789 19 Lattice="28.20085632 0.0 0.0 0.0 28.20085632 0.0 0.0 0.0 28.20085632" Properties=species:S:1:pos:R:3 dft_energy_ryd=-286.11463145 molecule_idx=1258 crystal_idx=1088 pbc="F F F" H 11.18512977 14.71477381 -13.31417392 H 11.26490775 16.51972719 -13.33584311 H 11.43435207 15.54160676 -14.84330116 C 11.66129896 15.59591578 -13.76880869 C 13.15429072 15.56162326 -13.54753613 N 13.16784611 13.54397844 -14.82139849 N 13.30613143 11.54321693 -16.11418483 O 13.76381079 16.47963189 -12.99607414 N 13.82485978 12.49545106 -15.29724400 C 13.90351636 14.34204433 -14.04904916 N 14.30546831 10.70890187 -16.32516605 C 15.16503142 12.19334929 -15.03461135 C 15.30547548 14.06608242 -13.74264469 N 15.45658192 11.06473005 -15.68741621 H 15.64508093 15.08027024 -11.87843433 N 15.91063216 12.98906854 -14.24085305 C 16.12411894 14.95512703 -12.85995099 H 16.18255340 15.96753935 -13.28177228 H 17.12400472 14.52205291 -12.74662852 8 Lattice="15.4595196 0.0 0.0 0.0 15.4595196 0.0 0.0 0.0 15.4595196" Properties=species:S:1:pos:R:3 dft_energy_ryd=-110.85422743 molecule_idx=1259 crystal_idx=1089 pbc="F F F" H 5.63067250 6.67311039 -7.64855776 O 6.18161029 7.45063132 -7.41403839 C 7.45431688 7.15302993 -7.85153014 O 7.72516088 6.09667345 -8.40614715 H 8.42339242 8.48950577 -6.48138856 H 8.08169456 9.19062500 -8.06805216 C 8.41453268 8.27583610 -7.55873785 H 9.41606677 7.99803501 -7.89899496 32 Lattice="39.855480840000006 0.0 0.0 0.0 39.855480840000006 0.0 0.0 0.0 39.855480840000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-329.44837545 molecule_idx=1260 crystal_idx=1090 pbc="F F F" H 18.79539645 23.51100479 -22.74594682 H 18.98491424 22.51544691 -20.48320237 C 19.17285670 22.49477273 -22.63721951 O 19.28808709 18.59300830 -17.58456921 H 19.38109712 15.99224959 -17.79381685 C 19.28580196 21.94160084 -21.35721853 H 19.44991030 22.18217154 -24.76222708 C 19.52868536 21.75055638 -23.76507587 C 19.61725743 16.50476133 -18.72526558 C 19.61463189 17.89905573 -18.74956621 H 19.61927536 19.86448781 -15.38162621 C 19.75038914 19.91392941 -17.51525812 C 19.78249622 20.63993811 -21.18480473 C 19.88260171 20.47114588 -16.24767211 H 19.91833353 14.71518851 -19.89335250 C 19.91808131 15.80482874 -19.90058894 C 19.91932999 18.60171201 -19.91920117 N 19.92100355 20.01477544 -19.92716653 C 19.97350629 20.43188241 -23.61108728 C 20.06769656 20.65349593 -18.67701788 C 20.09716366 19.88562158 -22.33779904 H 20.23605649 19.81491315 -24.47004794 C 20.21906034 16.48879062 -21.08524305 C 20.22275524 17.88368692 -21.07993797 C 20.33666010 21.78852909 -16.10836811 H 20.42190110 22.23053200 -15.11615937 H 20.45501293 15.96180058 -22.00856404 C 20.57419961 21.95322081 -18.51911636 O 20.54864547 18.56178931 -22.25436283 C 20.69364102 22.51866979 -17.24502681 H 20.87836129 22.51601119 -19.39921209 H 21.07822790 23.53345990 -17.14731639 13 Lattice="20.5655058 0.0 0.0 0.0 20.5655058 0.0 0.0 0.0 20.5655058" Properties=species:S:1:pos:R:3 dft_energy_ryd=-231.73140567 molecule_idx=1261 crystal_idx=1091 pbc="F F F" H 8.14095682 10.31290758 -9.89269074 H 8.68026135 8.74596320 -10.46411396 O 8.87607380 10.49882743 -12.51503701 C 9.03381038 9.75737933 -10.21868384 C 9.54411731 10.41549138 -11.48820726 O 9.68363187 9.09257213 -7.98663676 C 9.98022252 9.65758258 -9.03562927 N 10.83332610 10.94606651 -11.42118871 H 11.18535352 11.41513036 -12.25547643 N 11.22819567 10.25971626 -9.20265339 C 11.71915911 10.90842205 -10.33986416 H 11.87595692 10.21024808 -8.41628345 O 12.84219439 11.40295289 -10.38679475 24 Lattice="26.65760328 0.0 0.0 0.0 26.65760328 0.0 0.0 0.0 26.65760328" Properties=species:S:1:pos:R:3 dft_energy_ryd=-380.09708588 molecule_idx=1262 crystal_idx=1092 pbc="F F F" O 11.00174436 15.89066315 -14.68856838 H 11.01412110 13.55045245 -15.51065710 N 11.46394924 13.63534600 -14.60374948 H 11.48984103 11.59195325 -14.18505866 C 11.46611804 14.91558077 -14.09395356 H 11.71410354 12.13873294 -11.77151195 H 12.08254780 16.01279733 -12.46633670 N 12.03031133 15.05204174 -12.80629827 C 12.08668084 12.49203796 -13.98186052 C 12.39938630 12.63671320 -12.46883616 C 12.56321320 14.07016471 -11.98107663 O 13.09647353 14.34726158 -10.90728397 H 13.61387017 10.80276517 -12.52273747 C 13.61744523 12.18637728 -14.24200299 C 13.74826507 11.86976363 -12.72557621 H 13.82559111 11.35680668 -14.93579391 H 14.20495839 13.81884606 -15.48644254 N 14.37196994 13.37438626 -14.58762178 C 14.99838245 12.32137955 -11.99470311 O 15.37348132 11.83439659 -10.93104517 C 15.41127739 13.93707218 -13.87752275 N 15.69668565 13.33803559 -12.63382192 O 16.06333056 14.90194857 -14.28330861 H 16.48758439 13.74580934 -12.13556408 50 Lattice="40.03884864 0.0 0.0 0.0 40.03884864 0.0 0.0 0.0 40.03884864" Properties=species:S:1:pos:R:3 dft_energy_ryd=-505.96692595 molecule_idx=1263 crystal_idx=1093 pbc="F F F" H 16.74169944 21.27934209 -16.83072389 H 16.97799525 19.90183115 -15.69794549 H 17.21347670 19.98889322 -18.75207265 H 17.31217587 21.58762026 -15.15704410 C 17.35707732 20.88996795 -16.00184756 O 17.55972997 22.28095634 -20.94314583 H 18.22040073 22.19455018 -18.50980755 C 18.30679327 20.05079314 -18.76234537 H 18.46175580 17.99840785 -19.36948153 C 18.62712801 21.80853130 -20.54141608 O 18.72058022 18.53002196 -16.89704443 O 18.74700609 20.81603004 -16.38326378 H 18.76690001 20.00176343 -22.83516261 C 18.82523639 21.48013971 -19.08265836 C 19.00252045 18.93098673 -19.56241701 C 19.01386251 19.83639290 -17.37985359 H 19.28632147 17.99391767 -21.53285932 H 19.18121076 17.15984886 -15.45666155 H 19.43250979 18.05386063 -23.94704380 H 19.46656590 18.86674586 -14.95853386 C 19.56193485 18.93138180 -21.03455148 C 19.54712375 18.14052341 -15.78165042 C 19.57193984 20.05050200 -22.09418166 H 19.65969604 22.19016585 -22.33716083 C 19.73944800 21.47934064 -21.50685375 C 20.29599437 21.47928413 -18.52849257 H 20.37567777 22.19011741 -17.69826864 C 20.46338044 20.05044238 -17.94114281 C 20.48828271 18.14051638 -24.25372392 C 20.47339976 18.93137812 -19.00081099 H 20.56881210 18.86672937 -25.07683346 H 20.60289323 18.05385371 -16.08838527 H 20.85416566 17.15988017 -24.57873240 H 20.74907357 17.99394980 -18.50254286 C 21.02150056 19.83637813 -22.65554535 C 21.03283635 18.93098008 -20.47300083 C 21.21023583 21.48005926 -20.95275370 H 21.26854823 20.00175853 -17.20017968 O 21.28836678 20.81603836 -23.65212495 O 21.31480328 18.53003979 -23.13837709 C 21.40833912 21.80854670 -19.49395636 H 21.57364014 17.99845759 -20.66592291 C 21.72857619 20.05070356 -21.27313825 H 21.81495601 22.19453038 -21.52555269 O 22.47559032 22.28094722 -19.09226206 C 22.67832713 20.88995232 -24.03352972 H 22.72321386 21.58763081 -24.87835668 H 22.82198920 19.98891221 -21.28331664 H 23.05739096 19.90181665 -24.33744941 H 23.29368548 21.27934923 -23.20464175 16 Lattice="23.59083636 0.0 0.0 0.0 23.59083636 0.0 0.0 0.0 23.59083636" Properties=species:S:1:pos:R:3 dft_energy_ryd=-241.99359034 molecule_idx=1264 crystal_idx=1094 pbc="F F F" H 9.18473024 13.35487943 -9.85649175 O 9.56619992 12.52860250 -10.22612478 H 10.21883899 9.95042809 -12.17266311 C 10.66652651 12.88521904 -10.94563864 H 11.08958756 9.72681575 -10.62681757 C 11.10391945 10.24696409 -11.59406665 O 11.03227359 14.06709075 -11.05796615 C 11.35386528 11.74378597 -11.54378516 H 12.47791402 14.08891349 -12.00596646 H 12.40143408 9.78830325 -13.42250195 C 12.45983067 10.17135643 -12.39440177 C 12.51204993 11.67569605 -12.26254279 O 13.31798592 13.95138728 -12.53839060 H 13.27600453 9.65372995 -11.87217209 C 13.52723072 12.63333547 -12.77660103 O 14.50596182 12.22784573 -13.39822286 18 Lattice="31.21523244 0.0 0.0 0.0 31.21523244 0.0 0.0 0.0 31.21523244" Properties=species:S:1:pos:R:3 dft_energy_ryd=-210.94459514 molecule_idx=1265 crystal_idx=1095 pbc="F F F" H 12.93792845 13.33470734 -13.95368004 C 13.82574547 13.97077605 -13.89747704 H 14.09647566 13.76376525 -11.74923088 N 14.25957863 14.50623454 -15.04849377 C 14.46631322 14.20966804 -12.67576949 H 14.32948557 15.03026570 -17.51460151 C 15.21039369 15.67126870 -17.46785104 C 15.35322942 15.29837001 -14.97197748 N 15.55768816 14.99379487 -12.58640222 N 15.64691052 16.21080398 -18.61819845 C 15.85137972 15.90623169 -16.23263063 C 15.99422495 15.53334350 -13.73676412 H 16.87512539 16.17433816 -13.69000346 C 16.73830165 16.99494988 -18.52884590 N 16.94504403 16.69838234 -16.15612528 H 17.10812571 17.44084645 -19.45537707 C 17.37885674 17.23382905 -17.30712438 H 18.26667897 17.86991027 -17.25093314 15 Lattice="23.46636852 0.0 0.0 0.0 23.46636852 0.0 0.0 0.0 23.46636852" Properties=species:S:1:pos:R:3 dft_energy_ryd=-189.97483081 molecule_idx=1266 crystal_idx=1096 pbc="F F F" H 10.17506982 10.80676978 -11.28130471 H 10.32335730 10.26471104 -13.58578581 N 10.68285679 12.31795828 -9.77833479 H 10.62106140 13.07738373 -9.09771803 N 11.08346832 10.68080698 -11.74630682 H 11.01578965 11.49288333 -9.25791566 N 11.09531461 9.96930592 -12.97789684 H 10.98962688 8.97607668 -12.76664044 N 11.70133966 12.72719798 -10.71686583 C 11.80715794 11.88015963 -11.70318972 N 12.66713370 12.13444825 -12.76273336 H 12.97737249 11.30319607 -13.26164917 H 13.22009279 14.02877355 -12.79861432 N 13.66965285 13.12750140 -12.60837333 H 13.92336464 13.16548632 -11.60933004 18 Lattice="25.972977240000002 0.0 0.0 0.0 25.972977240000002 0.0 0.0 0.0 25.972977240000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-263.33075834 molecule_idx=1267 crystal_idx=1097 pbc="F F F" H 10.63455559 13.23017293 -13.89938285 H 11.07261490 12.69193671 -11.64306297 C 11.69994851 13.08081286 -13.67962579 C 11.92695069 13.15002834 -12.16076074 S 12.10540475 11.34637706 -14.21809463 H 12.00866288 14.20060882 -11.84265120 H 12.02152153 14.52581292 -15.32397806 O 11.83870035 10.01193688 -11.48494071 C 12.53158120 14.02879933 -14.49619259 S 12.90424593 10.59731406 -12.35430007 C 13.18067734 12.37920765 -11.77510616 H 13.22892120 12.24152816 -10.68345218 C 13.84460451 14.29002668 -14.30229572 H 14.31571996 14.98675617 -14.99888979 C 14.49749782 12.85328654 -12.29591691 C 14.74858644 13.69000309 -13.33367387 H 15.36506679 12.48438766 -11.74349081 H 15.80143651 13.93770107 -13.49088207 14 Lattice="25.573113720000002 0.0 0.0 0.0 25.573113720000002 0.0 0.0 0.0 25.573113720000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-262.88096406 molecule_idx=1268 crystal_idx=1098 pbc="F F F" H 10.24276955 13.73795935 -12.47577482 H 11.04191702 13.06254979 -11.04015408 C 11.22022194 13.55663576 -12.00835584 S 11.34128355 11.59775192 -13.99887595 H 11.68859237 14.53012087 -11.80809110 C 12.10391044 12.71717304 -12.89189859 C 12.78434506 10.87914278 -14.69257111 S 12.78434008 9.69718615 -15.84185746 C 13.46474451 12.71716887 -12.89189833 H 13.88008301 14.53011938 -11.80808933 S 14.22739206 11.59774887 -13.99887379 C 14.34844109 13.55664166 -12.00834360 H 14.52675535 13.06254738 -11.04015136 H 15.32590783 13.73795805 -12.47576842 19 Lattice="26.31489336 0.0 0.0 0.0 26.31489336 0.0 0.0 0.0 26.31489336" Properties=species:S:1:pos:R:3 dft_energy_ryd=-344.40144333 molecule_idx=1269 crystal_idx=1099 pbc="F F F" O 11.21028321 14.03251255 12.73226959 O 13.97865386 13.30353765 15.43938311 O 12.69410110 10.58404216 12.50392955 S 12.63279368 14.29195877 12.56709291 C 13.26914817 11.62866478 12.15321087 C 13.37914120 12.56258840 14.64141901 O 13.17267780 14.62493771 11.24229888 C 13.58212032 12.78955446 13.12847068 H 12.79819408 15.35239108 14.70043645 H 13.47013299 11.12412775 10.20054935 H 12.41792441 11.37421490 15.98053267 H 12.65317243 16.49487195 13.29432683 N 13.73709605 11.82264218 10.89049024 C 13.13694176 15.59139106 13.68847543 N 12.51704143 11.58254460 14.99134426 H 14.62643644 13.10224247 12.99479383 H 13.91271479 12.77913336 10.57697403 H 14.22720699 15.68295119 13.65560614 H 12.22724567 10.91871945 14.26142267 35 Lattice="51.58953828 0.0 0.0 0.0 51.58953828 0.0 0.0 0.0 51.58953828" Properties=species:S:1:pos:R:3 dft_energy_ryd=-366.81657275 molecule_idx=1270 crystal_idx=1100 pbc="F F F" H 20.34778402 19.95308868 26.30867467 C 21.07863868 20.66659872 25.92857634 H 21.02968839 19.84200594 23.93342615 H 21.33889852 21.67164078 27.84964652 C 21.46598453 20.60917729 24.57328140 C 21.62347099 21.61696003 26.79953484 C 22.39510056 21.50495436 24.04034661 C 22.56341854 22.48159751 26.25312189 H 22.68746815 21.44909789 22.99161920 C 22.96191127 22.46975002 24.89598155 O 23.25536575 23.45411565 26.94866040 C 23.95030494 23.50649870 24.76614880 C 24.10642289 24.05528154 26.01688692 H 24.50697781 23.79253721 23.88013045 H 24.78967156 24.84543611 28.76473290 C 24.99083328 25.02229363 26.58893583 C 25.27177316 25.30611503 27.91068002 O 25.78964908 25.78894631 25.75431723 C 26.29953928 26.28011415 27.91060903 C 26.58529989 26.55871380 26.58910143 H 26.77836052 26.74421470 28.76485510 H 27.07452260 27.78194513 23.87840327 C 27.47155846 27.52394393 26.01627465 C 27.63000246 28.06969951 24.76475895 O 28.32134317 28.12660381 26.94824977 C 28.61857859 29.10626510 24.89397840 H 28.89603180 30.12282342 22.98790038 C 29.01478209 29.09707720 26.25149406 C 29.18690938 30.06917059 24.03702814 C 29.95450068 29.96265958 26.79788336 C 30.11559534 30.96579793 24.56969744 H 30.23727399 29.90980544 27.84824301 H 30.55292671 31.73157122 23.92880689 C 30.50082429 30.91101841 25.92544647 H 31.23127098 31.62516310 26.30525020 34 Lattice="33.63706332 0.0 0.0 0.0 33.63706332 0.0 0.0 0.0 33.63706332" Properties=species:S:1:pos:R:3 dft_energy_ryd=-223.9311987 molecule_idx=1271 crystal_idx=1101 pbc="F F F" H 13.43583802 17.88760842 -17.62705505 H 13.65710431 15.92573520 -19.15972778 H 14.35832817 19.30623599 -15.80976596 C 14.43699756 17.68659498 -17.23935805 C 14.64695704 15.73138816 -18.74015571 C 14.97232251 18.51139794 -16.23956892 H 15.01065123 14.04032525 -20.02722894 C 15.13399993 16.57631895 -17.73956817 H 15.28470328 15.93083688 -15.16218035 C 15.42516403 14.67570657 -19.24348145 H 15.43067750 14.45486043 -16.15784473 C 15.96302093 15.34201665 -15.79273291 H 16.27140262 19.92830600 -14.30895948 C 16.29997649 18.38152206 -15.80365138 C 16.42506632 16.18467798 -17.02922140 C 16.75031856 14.46415439 -18.82735087 H 16.79422306 18.60571751 -18.42250795 H 16.83422410 15.02273266 -15.20593987 C 16.87811797 19.16429269 -14.80110155 C 17.20338232 17.44376980 -16.59922853 C 17.32848144 15.24692897 -17.82478772 H 17.35705016 13.70014116 -19.31948526 C 17.66542493 18.28643526 -17.83571848 H 18.19776753 19.17359643 -17.47061076 C 18.20329834 18.95274048 -14.38496184 H 18.34373802 17.69761590 -18.46628131 C 18.49445576 17.05214465 -15.88887456 H 18.61779745 19.58811654 -13.60121954 C 18.65612594 15.11705846 -17.38887808 C 18.98148729 17.89705848 -14.88830625 C 19.19145616 15.94184885 -16.38910184 H 19.27012461 14.32221004 -17.81868126 H 19.97135014 17.70271062 -14.46872013 H 20.19261523 15.74084448 -16.00139294 40 Lattice="37.42936344 0.0 0.0 0.0 37.42936344 0.0 0.0 0.0 37.42936344" Properties=species:S:1:pos:R:3 dft_energy_ryd=-325.45882999 molecule_idx=1272 crystal_idx=1102 pbc="F F F" H 15.81169477 21.49047167 -21.18548034 H 16.03097336 19.04791260 -20.70726623 H 16.29504643 20.00181326 -19.22893342 C 16.70435666 19.77095937 -20.22389895 H 16.74452835 20.03872922 -22.99695988 C 16.81020704 21.04126364 -21.08019699 O 17.11086242 16.87036482 -19.89707401 C 17.41619531 20.72778659 -22.45663702 H 17.43398195 21.79562882 -20.56777246 H 17.49589352 21.64440942 -23.05996385 H 17.71569472 19.06943842 -16.13123983 C 17.84302050 17.72005838 -19.36171129 H 17.92658180 16.63499311 -15.57423544 H 18.08204741 18.04787360 -21.93996771 C 18.08027842 19.07017979 -20.04725952 H 18.21479713 17.61704932 -14.13892455 H 18.24917594 16.57567666 -17.76936441 N 18.45415057 17.49207922 -18.16539060 C 18.63045572 17.35798280 -15.12392132 C 18.71328687 18.62797538 -15.98498989 C 18.71286536 18.79817515 -21.44118941 C 18.79572233 20.06819871 -22.30224913 N 18.97205698 19.93384792 -19.26052848 H 19.17703034 20.85067307 -19.65689376 H 19.21137979 19.80912505 -23.28725044 C 19.34590828 18.35604134 -17.37892490 H 19.34413733 19.37830742 -15.48620326 H 19.49959017 20.79118044 -21.85193916 C 19.58295165 19.70604501 -18.06472693 H 19.71048701 18.35673727 -21.29493317 H 19.93028311 15.78176689 -14.36621172 H 19.99219089 15.63054439 -16.85840467 C 20.00997792 16.69838434 -14.96953849 O 20.31544817 20.55593928 -17.52899207 C 20.61597334 16.38491631 -16.34597674 H 20.68164770 17.38744642 -14.42921652 C 20.72180447 17.65518645 -17.20228943 H 21.13112667 17.42436348 -18.19723816 H 21.39520649 18.37826769 -16.71890416 H 21.61447793 15.93570217 -16.24069662 16 Lattice="22.00614696 0.0 0.0 0.0 22.00614696 0.0 0.0 0.0 22.00614696" Properties=species:S:1:pos:R:3 dft_energy_ryd=-270.91552333 molecule_idx=1273 crystal_idx=1103 pbc="F F F" H 8.37930649 11.74375681 -10.67377560 H 9.32425567 10.80006424 -9.48068075 C 9.39419826 11.50666358 -10.31988067 O 9.43669678 9.77205686 -11.94459302 H 10.01053053 9.30735018 -12.58543063 S 10.11467666 13.08029608 -9.74384019 C 10.19239569 10.90741027 -11.48361027 H 10.27717163 11.66261537 -12.28787045 H 11.56171411 9.71510841 -10.31193043 C 11.62066111 10.47812394 -11.10805371 S 11.93049498 12.36711972 -9.08265439 O 12.15314310 9.89365164 -12.32824328 C 12.51721032 11.63900016 -10.65308379 H 12.56267906 12.41676212 -11.42821531 H 12.98364894 9.43386819 -12.11074498 H 13.53694771 11.27188353 -10.45312367 34 Lattice="37.110943799999994 0.0 0.0 0.0 37.110943799999994 0.0 0.0 0.0 37.110943799999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-346.94369532 molecule_idx=1274 crystal_idx=1104 pbc="F F F" H 15.62294866 17.66584125 -16.32205570 H 15.53850223 18.75655123 -17.73436662 H 16.17920630 17.09845932 -17.91767131 H 16.02827978 19.47986211 -14.81992730 C 16.13044667 17.96752798 -17.24509556 H 16.49657200 17.84950292 -14.28951101 H 16.70685769 19.92582430 -22.84180197 H 16.70016529 18.21357331 -23.29726022 C 16.88691389 18.84962444 -14.54059140 S 17.00201650 18.14528404 -20.29941864 C 17.34683337 19.03608396 -22.95027921 H 17.33882453 19.27051831 -13.63631243 N 17.48468975 18.40238595 -16.92879293 C 17.89849945 18.78809850 -15.64206093 H 18.08863974 19.23728273 -23.73429361 C 18.01565844 18.67057138 -21.66325324 C 18.43871560 18.22804879 -19.23715071 C 18.50058294 18.45318570 -17.89353931 C 19.22517533 19.05625116 -15.54452337 C 19.33217769 18.66329788 -21.35402575 H 19.37797379 19.68007951 -13.49554991 N 19.64292575 18.25454674 -20.01651734 C 20.02932629 19.47122201 -14.35469654 H 20.11411408 19.42254586 -23.21022960 S 20.04034585 18.84454961 -17.10235225 C 20.47327870 19.04451617 -22.24546938 H 19.96539274 16.16089618 -20.38562696 H 20.74631458 18.69133023 -14.04809555 C 20.47587067 17.03062190 -19.93281096 H 20.61366016 20.38127966 -14.56382564 H 20.68349876 16.81921522 -18.87604017 H 21.14101556 18.19130038 -22.44468810 H 21.08069301 19.82759075 -21.76496556 H 21.43204968 17.20069581 -20.44536608 32 Lattice="41.61491208 0.0 0.0 0.0 41.61491208 0.0 0.0 0.0 41.61491208" Properties=species:S:1:pos:R:3 dft_energy_ryd=-281.75526152 molecule_idx=1275 crystal_idx=1105 pbc="F F F" H 17.18852202 20.67852968 -25.61383370 C 18.28025823 20.69122359 -25.69353645 H 18.62547734 21.59603019 -26.21087025 H 18.64512691 19.80936477 -26.23591906 O 18.76930772 20.67896089 -24.32348862 H 18.82212540 20.81452866 -20.07584008 H 19.51172122 18.75115703 -21.91344058 H 19.54557006 22.74160433 -22.03356455 C 19.72637163 20.78466768 -20.69206847 H 19.78158767 19.79714663 -18.04668867 C 20.11447592 19.63642097 -21.68911197 C 20.13515016 21.86199848 -21.75829474 C 20.14042947 20.69418925 -24.20568935 H 20.34950409 19.89054896 -15.62712891 C 20.53372196 20.71212265 -22.77527018 C 20.70239482 20.28469447 -17.71960013 O 20.90146310 20.70407471 -25.16944769 C 21.02153173 20.33835182 -16.36034430 C 21.19860623 20.80747355 -20.11885166 C 21.54832014 20.86733464 -18.68041025 C 21.58726612 19.64190243 -21.14114747 C 21.61050862 21.86888345 -21.21334748 C 21.99795625 20.71681904 -22.21505498 H 22.17179700 18.75606025 -20.87086400 C 22.19258962 20.97927979 -15.93716459 H 22.20901883 22.76514025 -21.01720822 H 22.43376340 21.03577489 -14.87541930 C 22.72171943 21.50935417 -18.24394872 H 22.89134886 20.68519919 -22.84547919 C 23.04189682 21.56412268 -16.88387410 H 23.37620206 21.98262371 -18.97805166 H 23.94783422 22.07798419 -16.55860750 20 Lattice="26.364902760000003 0.0 0.0 0.0 26.364902760000003 0.0 0.0 0.0 26.364902760000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-213.40221892 molecule_idx=1276 crystal_idx=1106 pbc="F F F" H 10.78056743 12.47798378 -15.45102937 H 10.78727455 10.81757773 -15.09134021 N 10.91911390 11.76562810 -14.73965402 H 11.08093781 14.40926859 -14.53000146 C 12.00437298 14.39791557 -13.95032919 C 12.07903098 11.87526447 -13.97148229 H 12.13682254 16.54183678 -13.86534780 C 12.58760702 15.59541441 -13.56596659 C 12.58769386 13.16353775 -13.57652591 N 12.64126835 10.72985431 -13.59387113 N 13.71359032 10.72985397 -12.76098625 C 13.76716313 13.16353799 -12.77833029 C 13.76724777 15.59541495 -12.78888903 H 14.21803179 16.54183732 -12.48950786 C 14.27582674 11.87526476 -12.38337514 C 14.35048378 14.39791629 -12.40452758 H 15.27391861 14.40927071 -11.82485468 N 15.43574466 11.76562927 -11.61520528 H 15.56758560 10.81758015 -11.26351787 H 15.57429062 12.47798552 -10.90383040 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1277 crystal_idx=1106 pbc="F F F" H 4.37758774 5.19833221 -4.54688377 O 4.99932921 4.60274443 -5.00125764 H 5.62308305 5.19892337 -5.45185859 11 Lattice="17.89600932 0.0 0.0 0.0 17.89600932 0.0 0.0 0.0 17.89600932" Properties=species:S:1:pos:R:3 dft_energy_ryd=-151.61325559 molecule_idx=1278 crystal_idx=1107 pbc="F F F" H 7.67294279 7.66787277 -8.27963331 H 7.95034778 8.58680812 -10.75234203 N 8.30627224 8.94024563 -9.87026700 C 8.58946198 8.05744112 -8.74201805 H 8.61641942 9.58077878 -7.16112176 H 9.24006353 7.21281731 -9.02767735 C 9.23473245 9.97002113 -9.93958206 C 9.32020643 9.05206062 -7.82142067 O 9.45169963 10.73160046 -10.86611952 O 9.91473631 10.02573636 -8.72619730 H 10.12266697 8.59416728 -7.23317052 16 Lattice="30.812140799999998 0.0 0.0 0.0 30.812140799999998 0.0 0.0 0.0 30.812140799999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-394.51170739 molecule_idx=1279 crystal_idx=1108 pbc="F F F" H 13.05989184 14.54354881 11.86865699 H 13.92422088 12.51489361 13.39163319 C 13.93867135 14.55314016 12.50993925 H 14.15197427 16.98839622 18.78333076 C 14.36536329 13.50155154 13.28317400 N 14.69906455 15.70156781 12.59286215 C 15.02983586 16.64055173 18.24646581 S 15.43670539 17.29326070 16.70291435 C 15.70561415 15.51616319 13.41470375 S 15.78697672 13.93463483 14.15963747 H 15.88493751 15.07900250 19.52106894 C 15.92462659 15.66127328 18.60281707 C 16.79014051 16.18544321 16.64054049 S 16.86078869 16.82643441 13.72413756 N 16.91820097 15.39732825 17.68329199 S 17.94587313 16.08569538 15.29771173 16 Lattice="30.812140799999998 0.0 0.0 0.0 30.812140799999998 0.0 0.0 0.0 30.812140799999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-394.51170739 molecule_idx=1280 crystal_idx=1108 pbc="F F F" S 12.85698758 14.71716532 -15.29771173 N 13.88465974 15.40553245 -17.68329199 S 13.94207202 13.97642629 -13.72413756 C 14.01272020 14.61741749 -16.64054049 C 14.87823412 15.14158742 -18.60281707 H 14.91792320 15.72385820 -19.52106894 S 15.01588399 16.86822587 -14.15963747 C 15.09724656 15.28669751 -13.41470375 S 15.36615532 13.50960000 -16.70291435 C 15.77302485 14.16230897 -18.24646581 N 16.10379616 15.10129289 -12.59286215 C 16.43749742 17.30130916 -13.28317400 H 16.65088644 13.81446448 -18.78333076 C 16.86418936 16.24972054 -12.50993925 H 16.87863983 18.28796709 -13.39163319 H 17.74296887 16.25931189 -11.86865699 46 Lattice="49.7482398 0.0 0.0 0.0 49.7482398 0.0 0.0 0.0 49.7482398" Properties=species:S:1:pos:R:3 dft_energy_ryd=-522.55794548 molecule_idx=1281 crystal_idx=1109 pbc="F F F" H 20.46264609 21.05455366 29.15175614 C 21.14508495 21.84264194 28.83294571 H 21.22143867 22.80647805 30.77521567 H 21.24926778 21.10959130 26.83699431 C 21.57663044 22.82250406 29.74451572 C 21.59572071 21.87815608 27.52439509 H 21.75081439 21.23352656 24.97789716 C 22.45546895 23.81388669 29.34001069 C 22.49868397 21.97871900 24.71740859 C 22.49319153 22.87607639 27.07301415 H 22.61885765 21.28673880 22.67135058 H 22.78475092 24.57165398 30.04261963 C 22.94759501 23.87013514 28.00656564 C 22.95837514 22.89928152 25.69587439 C 22.97145638 21.99720771 23.41826911 C 23.89669459 24.87708877 27.55999816 C 23.90754010 23.87882908 25.29738817 C 23.93250029 22.95277897 23.05062558 O 24.02544812 26.15526554 29.62716870 C 24.37203313 24.85995613 26.23663234 C 24.36884985 25.93235848 28.47460967 O 24.38583713 22.91120837 21.76220815 C 24.40368072 23.90498522 23.95727611 C 25.33395624 25.83264798 25.78036629 O 25.35179942 26.82641935 27.97543152 C 25.36877147 23.80530287 21.26315491 C 25.36560087 24.87767974 23.50100331 O 25.71222630 23.58234342 20.11035596 C 25.80514457 26.78486550 26.68700969 C 25.83010118 25.85881167 24.44025330 C 25.84094233 24.86054246 22.17762862 C 26.76617592 27.74042845 26.31936714 C 26.77926159 26.83835352 24.04176286 C 26.79003722 25.86749936 21.73107834 H 26.95288735 25.16598748 19.69501706 H 27.11877904 28.45089845 27.06628477 C 27.24444855 26.86156442 22.66462377 C 27.23895282 27.75892051 25.02023142 C 27.28217031 25.92374948 20.39762472 H 27.98681833 28.50411294 24.75973814 C 28.14192033 27.85948068 22.21324104 C 28.16099948 26.91513356 19.99311598 H 28.48837016 28.62804769 22.90064500 H 28.51619288 26.93116680 18.96241924 C 28.59255028 27.89499670 20.90468784 H 29.27498863 28.68308705 20.58588101 13 Lattice="23.31200088 0.0 0.0 0.0 23.31200088 0.0 0.0 0.0 23.31200088" Properties=species:S:1:pos:R:3 dft_energy_ryd=-252.94301211 molecule_idx=1282 crystal_idx=1110 pbc="F F F" H 9.19139125 14.04590796 -13.01149641 N 9.58460375 11.93274684 -12.75874536 C 9.85067299 13.27482995 -12.62266369 C 10.63996089 11.38299042 -12.16875246 S 10.91925212 9.67833014 -12.02094864 N 10.98263312 13.58782461 -11.99176989 N 11.50213443 12.36085050 -11.69326661 C 12.46486517 9.70504765 -11.25011401 C 12.76452790 12.19021097 -11.01084267 H 12.85697345 8.70092448 -11.08568728 C 13.17290828 10.79639055 -10.86347488 O 13.40323087 13.15787307 -10.61349886 H 14.14264098 10.66186813 -10.38453447 24 Lattice="29.030959439999997 0.0 0.0 0.0 29.030959439999997 0.0 0.0 0.0 29.030959439999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-272.05832999 molecule_idx=1283 crystal_idx=1111 pbc="F F F" H 12.50933650 14.42966491 -11.04929271 H 12.78048486 15.68836865 -14.43691600 O 13.27747792 14.90683144 -11.43110002 O 13.30840850 12.97590335 -12.63466939 H 13.58202896 17.10041933 -15.13952850 H 13.59155440 15.15460810 -16.73845072 H 13.66446450 13.29847063 -15.10484130 C 13.75763318 16.07956239 -14.76838440 C 13.79963619 14.07269617 -12.39541055 C 14.30300594 15.20248484 -15.90384602 O 14.32407055 12.86881182 -17.60221513 H 14.34006435 16.73606473 -12.76755562 C 14.61511946 13.77049672 -15.40375212 C 14.73096451 16.11340020 -13.58205929 H 14.77162025 12.31322766 -18.27578311 C 15.02279806 14.68389746 -13.06422708 C 15.18293684 12.92315297 -16.52447327 H 15.23372173 15.65272642 -16.28823148 C 15.55960843 13.78561147 -14.19133173 H 15.71258513 12.76182343 -13.82841709 H 15.68644973 16.55246521 -13.91160000 H 15.78187295 14.75577350 -12.26674335 O 16.26334646 12.34627482 -16.52630517 H 16.54198916 14.16844224 -14.50604429 6 Lattice="19.594106280000002 0.0 0.0 0.0 19.594106280000002 0.0 0.0 0.0 19.594106280000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-212.54553437 molecule_idx=1284 crystal_idx=1112 pbc="F F F" S 8.50072316 8.48781942 -8.86542825 H 9.12855651 11.22099504 -8.32199804 C 9.56605663 9.41168453 -9.70299317 S 9.97261223 11.09779877 -9.37573916 S 10.42781663 8.72701259 -11.07314096 H 11.16622571 9.81668051 -11.42269130 50 Lattice="49.16405592 0.0 0.0 0.0 49.16405592 0.0 0.0 0.0 49.16405592" Properties=species:S:1:pos:R:3 dft_energy_ryd=-466.04055794 molecule_idx=1285 crystal_idx=1113 pbc="F F F" H 21.23074034 21.50814989 20.89153880 O 21.40809276 25.47386156 22.57637618 H 21.56069803 20.24460975 23.10121213 H 21.84275702 20.13814135 19.94767716 H 22.01341591 23.22527881 21.81724128 H 22.00890941 18.83445400 22.09970139 C 22.14324855 21.04200124 20.49519807 O 22.13949649 27.54679713 24.25474953 C 22.39922395 19.72096006 22.62075900 C 22.41016049 25.35457817 23.28257964 H 22.60890893 21.73819225 19.78274632 C 22.81801185 26.51931375 24.23144054 C 22.89250729 23.07007057 22.44138566 C 23.12331261 20.64890827 21.61470190 H 23.09327955 19.38968191 23.40663257 C 23.25749849 24.13383721 23.28400737 C 23.60512054 21.86474690 22.41090117 H 23.80449900 28.27757481 25.90140128 H 23.90093139 19.03572766 20.39751925 C 24.02556698 26.32879351 25.07606221 H 24.18912909 29.70573375 27.40317594 H 24.25959470 28.64241401 28.83200929 C 24.30047529 19.87246109 20.98825021 C 24.38538187 24.02913331 24.12969931 C 24.41922709 27.37790804 25.91995656 C 24.73643817 21.77771959 23.23565708 C 24.77020962 25.12645661 25.02596433 C 24.85513136 29.28310191 28.16728460 H 24.89601669 20.51316852 20.32355951 H 24.96644679 19.44985332 21.75240801 C 25.13008342 22.82679704 24.07958574 H 25.25463899 30.11982653 28.75805296 H 25.35109919 20.87801466 23.25420000 C 25.55055331 27.29090374 26.74469251 C 25.89808727 25.02174974 25.87164282 H 26.06230943 29.76593896 25.74896441 C 26.03232822 28.50675509 27.54084979 C 26.26311197 26.08553961 26.71423465 C 26.33759093 22.63624105 24.92425508 H 26.54667879 27.41742978 29.37282305 C 26.74541055 23.80101127 25.87302854 C 26.75640589 29.43471637 26.53482180 O 27.01612159 21.60877046 24.90088772 C 27.01234687 28.11365529 28.66039334 H 27.14671415 30.32118467 27.05592105 H 27.14218843 25.93030739 27.33838044 H 27.31283771 29.01748381 29.20794521 H 27.59488631 28.91099283 26.05437627 O 27.74748330 23.68173747 26.57922118 H 27.92483443 27.64745630 28.26406813 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1286 crystal_idx=1114 pbc="F F F" H 4.47473788 4.43315845 -4.81335231 H 5.18744997 5.76373208 -5.11642597 O 5.33781216 4.80310949 -5.07022175 17 Lattice="27.73341396 0.0 0.0 0.0 27.73341396 0.0 0.0 0.0 27.73341396" Properties=species:S:1:pos:R:3 dft_energy_ryd=-233.37143242 molecule_idx=1287 crystal_idx=1114 pbc="F F F" H 10.91192114 13.73051569 -12.26425477 H 10.97653975 12.65279983 -13.64974419 N 11.44332862 13.26220422 -12.98867395 C 12.69110598 13.71971398 -13.28774892 N 13.09455913 12.29849641 -15.38847400 N 13.25699059 14.64489766 -12.49015881 C 13.41043659 13.22579988 -14.39982689 C 14.17682389 12.25508385 -16.14443353 H 14.30261911 11.63461984 -17.02783809 C 14.51710347 15.06529817 -12.79038440 H 14.56532922 16.17504591 -11.07399832 C 14.70279408 13.74595548 -14.57097178 N 15.01964151 16.05566889 -11.97273396 N 15.18430372 13.10625939 -15.69916059 N 15.31982063 14.66031448 -13.80509970 H 16.02017907 16.21317842 -12.02445945 H 16.09935525 13.24699977 -16.11489047 18 Lattice="28.93512132 0.0 0.0 0.0 28.93512132 0.0 0.0 0.0 28.93512132" Properties=species:S:1:pos:R:3 dft_energy_ryd=-163.52471119 molecule_idx=1288 crystal_idx=1115 pbc="F F F" H 11.22127216 15.23459655 -13.63273796 H 11.71420685 16.87234179 -14.12262641 C 12.04986743 15.95835274 -13.61380094 H 12.25236870 16.20879736 -12.56153244 H 12.94267031 13.32825604 -13.65840936 H 13.10185418 15.17732114 -15.34737250 C 13.29948879 15.37650053 -14.28150317 C 13.75294384 14.07941827 -13.60531818 H 13.89948455 14.25366855 -12.52209101 H 14.11823014 16.11281630 -14.24332445 C 15.00007037 13.45603390 -14.14785098 H 15.31357847 12.50248452 -13.71124817 H 15.52823779 14.91829300 -15.60477307 C 15.76742706 13.97088493 -15.12344606 C 16.97818818 13.26890721 -15.59064542 O 17.40064544 12.18128062 -15.20506445 O 17.62488304 14.00276001 -16.56898390 H 18.40500739 13.46771112 -16.82969602 19 Lattice="27.89921232 0.0 0.0 0.0 27.89921232 0.0 0.0 0.0 27.89921232" Properties=species:S:1:pos:R:3 dft_energy_ryd=-334.36374721 molecule_idx=1289 crystal_idx=1116 pbc="F F F" H 10.68766537 15.48701178 -12.42425320 N 10.97481407 15.41888059 -13.40428273 H 11.11325765 16.36477726 -13.77477994 O 11.60127672 12.19528289 -13.71566672 O 11.78286860 13.59805907 -15.79057999 N 12.18574374 14.72929351 -13.47047595 S 12.22056849 13.28744898 -14.44199718 C 13.43708439 15.30327796 -13.21464399 O 13.58964105 16.41737344 -12.71092439 C 13.99232995 13.22637994 -14.32725746 H 14.41459233 11.35195234 -15.32709146 C 14.48976880 14.35411571 -13.66432494 C 14.82299235 12.22516886 -14.81968378 C 15.86413781 14.50910026 -13.48267604 C 16.20348850 12.38959230 -14.63826699 H 16.24023393 15.39278635 -12.96754109 C 16.71747342 13.51718501 -13.97806856 H 16.88685854 11.62973209 -15.01738214 H 17.79455038 13.62192772 -13.84944949 8 Lattice="16.43409432 0.0 0.0 0.0 16.43409432 0.0 0.0 0.0 16.43409432" Properties=species:S:1:pos:R:3 dft_energy_ryd=-161.39231969 molecule_idx=1290 crystal_idx=1117 pbc="F F F" O 7.69415728 7.24605010 -8.76909194 H 7.71337057 8.80713470 -10.20716561 C 7.97636161 8.54715775 -9.19015372 O 8.06230223 6.15771248 -6.75584452 C 8.12942652 7.14044894 -7.44945831 C 8.54923941 9.21713225 -8.18496579 O 8.65930223 8.37443028 -7.07725103 H 8.93008870 10.22418205 -8.08031769 24 Lattice="27.24019956 0.0 0.0 0.0 27.24019956 0.0 0.0 0.0 27.24019956" Properties=species:S:1:pos:R:3 dft_energy_ryd=-359.50468515 molecule_idx=1291 crystal_idx=1118 pbc="F F F" H 10.85189709 14.53027035 -13.37365830 H 11.24543474 12.37000441 -15.24328269 H 11.58945425 15.38578279 -15.41702844 O 11.30350026 11.93807656 -14.36551863 O 11.80217696 14.45014037 -15.24200309 C 11.83186746 14.26974275 -13.80340623 H 11.92144134 12.52969412 -12.51505166 C 12.14273671 12.78072446 -13.56444266 N 12.91766698 16.43586322 -13.01925083 C 12.90885854 15.11503695 -13.19883078 H 13.17847236 10.59170593 -14.10670711 C 13.62653975 12.46403770 -13.84310472 O 13.88724335 11.07189715 -13.63388638 H 13.87570324 12.76252716 -14.87727417 N 14.16726962 16.73634251 -12.56017111 N 14.11924051 14.62161902 -12.84795851 H 14.42272157 12.78821652 -11.86915357 C 14.55355576 13.21622096 -12.87639217 N 14.90356927 15.65607417 -12.44895797 C 16.03592040 13.11677293 -13.27097589 H 16.27666382 12.05040512 -13.36548305 O 16.29822172 13.72546147 -14.54102942 H 16.33756826 14.68940537 -14.39457277 H 16.65682791 13.55852983 -12.47641184 17 Lattice="23.025492 0.0 0.0 0.0 23.025492 0.0 0.0 0.0 23.025492" Properties=species:S:1:pos:R:3 dft_energy_ryd=-345.24488659 molecule_idx=1292 crystal_idx=1119 pbc="F F F" O 8.45294446 10.87138710 -10.61652869 O 9.63377787 12.98495411 -11.05469807 S 9.58564863 11.41778984 -11.33147639 O 9.76627178 11.14882697 -12.75158918 H 11.04562915 11.22123838 -9.46699163 C 11.12474963 10.90716381 -10.51555233 H 11.16120334 9.81305156 -10.57332493 H 10.62982019 13.24371376 -11.23911189 H 12.66622921 13.28811022 -12.20912547 N 12.25549304 13.00639937 -11.31008529 C 12.36477797 11.53107070 -11.19488965 O 12.57529836 9.60150630 -12.60260986 C 12.65022388 10.95934748 -12.59017630 H 12.76810414 9.31428365 -13.52096580 H 13.23842461 11.24292868 -10.58340156 H 12.76118274 13.47309724 -10.55609254 O 12.98564882 11.64055860 -13.54880824 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1293 crystal_idx=1119 pbc="F F F" H 4.46961352 4.42703200 -5.14958948 O 5.22403359 4.85362245 -4.70640745 H 5.30635290 5.71934556 -5.14400308 37 Lattice="39.88945548 0.0 0.0 0.0 39.88945548 0.0 0.0 0.0 39.88945548" Properties=species:S:1:pos:R:3 dft_energy_ryd=-523.58559748 molecule_idx=1294 crystal_idx=1120 pbc="F F F" O 17.83796542 19.19123500 -19.09698356 H 18.18277732 15.00055806 -20.66409357 O 18.21486208 21.66542453 -19.85512591 N 18.40350934 19.23928342 -20.36057866 H 18.46180600 14.67166104 -18.90694462 H 18.43683881 20.11463928 -16.09701308 N 18.64285614 20.78682468 -20.83773088 H 18.65184563 18.19834113 -17.48020359 C 18.76963365 20.30911731 -17.11820361 C 18.89626106 15.06111646 -19.83246708 C 18.89021891 19.12154948 -18.02262423 H 18.77286958 22.38479541 -16.78713409 C 18.95855646 21.58454789 -17.50573950 O 19.20571309 16.45686716 -19.54870445 C 19.32755372 22.00322576 -18.89536193 H 19.39679090 23.09739057 -18.95444245 C 19.64389126 17.17029201 -20.63034748 C 19.75791266 18.64970010 -20.25418256 H 19.81321192 14.52029651 -20.09899727 O 19.84516791 16.70165837 -21.73649590 O 19.94800678 21.79811238 -23.21755019 C 20.10528554 20.93711873 -20.94651346 C 20.23150942 18.94520148 -18.77739288 C 20.46401599 21.86354802 -22.11657437 C 20.59745001 21.36467594 -19.50763403 C 20.62694618 19.50436006 -21.18117858 H 20.75478579 18.06621473 -18.38468675 H 21.06346771 24.15260038 -23.28220927 C 21.16320155 20.16446317 -18.73413116 H 21.33854046 20.45336063 -17.68906780 H 21.37609117 22.12599104 -19.60894761 O 21.59691108 19.17275906 -21.82847717 O 21.46252744 22.73445005 -21.78025587 C 21.91003316 23.58337259 -22.87831415 H 22.13722929 19.89011396 -19.16517176 H 22.34362254 22.96183614 -23.67189029 H 22.66224884 24.24541227 -22.43874481 15 Lattice="23.58633816 0.0 0.0 0.0 23.58633816 0.0 0.0 0.0 23.58633816" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.77214457 molecule_idx=1295 crystal_idx=1121 pbc="F F F" S 9.43409932 13.76362261 -10.33474444 N 9.85420240 12.17665756 -10.28161538 N 10.54149524 14.34077564 -11.39639262 O 10.77086569 8.98506616 -10.30645255 C 10.89632976 12.05681298 -11.11596141 C 11.30157054 13.29073088 -11.75930517 N 11.50333841 9.61963352 -11.03759856 C 11.64895586 10.88331983 -11.44682697 C 12.41003144 13.34898848 -12.68429065 O 12.68196765 8.87645420 -11.82012879 H 12.65258553 14.30759673 -13.13976622 C 12.75083384 10.97459480 -12.35970969 C 13.12390870 12.22040265 -12.97221008 N 13.32900737 9.79028062 -12.55217465 H 13.96811481 12.23236990 -13.66012928 20 Lattice="32.7119688 0.0 0.0 0.0 32.7119688 0.0 0.0 0.0 32.7119688" Properties=species:S:1:pos:R:3 dft_energy_ryd=-425.2130444 molecule_idx=1296 crystal_idx=1122 pbc="F F F" N 13.59858459 18.87688217 -18.20898130 S 14.11806355 17.23656165 -18.68941248 S 14.65939621 20.03013042 -18.28995999 N 14.77885360 16.64218784 -17.31900008 H 14.79672165 16.12768764 -14.84730170 N 15.26631010 17.47243379 -19.84982251 H 15.63526670 14.82058262 -12.88642219 C 15.79156947 15.68385726 -14.85717549 N 16.17202819 19.71497391 -18.56757929 C 16.11768604 16.67347673 -17.13724817 C 16.26375911 14.95002095 -13.76738506 C 16.61038602 15.87154204 -15.98459943 S 16.64151407 18.11208002 -19.19996886 N 17.07528276 17.30092064 -17.85652256 C 17.54086680 14.37692875 -13.80742381 H 17.90457888 13.79717690 -12.95887220 C 17.89393478 15.30054249 -16.01912177 C 18.34972374 14.54456691 -14.93804087 H 18.51169416 15.44694220 -16.90426919 H 19.33658059 14.08330607 -14.97369419 26 Lattice="40.727390760000006 0.0 0.0 0.0 40.727390760000006 0.0 0.0 0.0 40.727390760000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-463.32048431 molecule_idx=1297 crystal_idx=1123 pbc="F F F" H 15.30615913 20.19426082 19.50452715 H 15.32939075 18.92793857 18.21401513 C 15.88393348 19.38595786 19.03828702 H 16.15377518 18.64265184 19.79879779 O 17.09427619 19.92894389 18.42750479 O 17.78387230 20.61297101 20.50611717 C 17.95708307 20.51208155 19.30311859 H 18.85476972 21.83451253 17.85140224 C 19.17476065 21.03184746 18.52968797 H 19.58160527 20.21399491 17.91952665 H 19.90262929 23.66857249 19.34300711 N 20.20370230 21.53202094 19.41477902 C 20.45883674 22.84705440 19.78808715 C 21.06272262 20.75251028 20.16142770 N 21.16804696 19.41875917 20.13876973 N 21.41837084 22.97416508 20.68574774 C 21.81093808 21.66777763 20.93906876 C 22.11557238 18.99465255 20.99512401 N 22.27139399 17.59032089 21.02052491 C 22.76618988 21.07395905 21.78270951 N 22.90825712 19.73619883 21.80646134 N 23.13834692 17.13440573 21.78990966 N 23.56447277 21.88786231 22.59706931 N 23.88851318 16.56322533 22.43941166 N 24.39397342 21.31394467 23.33298517 N 25.19650994 20.94751227 24.06003479 26 Lattice="40.727390760000006 0.0 0.0 0.0 40.727390760000006 0.0 0.0 0.0 40.727390760000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-463.32048431 molecule_idx=1298 crystal_idx=1123 pbc="F F F" H 15.30615913 20.52790088 -21.21763455 H 15.32939075 21.79422313 -22.50814657 C 15.88393348 21.33620384 -21.68387468 H 16.15377518 22.07950986 -20.92336391 O 17.09427619 20.79321781 -22.29465691 O 17.78387230 20.10919069 -20.21604453 C 17.95708307 20.21008015 -21.41904311 H 18.85476972 18.88764917 -22.87075946 C 19.17476065 19.69031424 -22.19247373 H 19.58160527 20.50816679 -22.80263505 H 19.90262929 17.05358921 -21.37915459 N 20.20370230 19.19014076 -21.30738268 C 20.45883674 17.87510730 -20.93407455 C 21.06272262 19.96965142 -20.56073400 N 21.16804696 21.30340253 -20.58339197 N 21.41837084 17.74799662 -20.03641396 C 21.81093808 19.05438407 -19.78309294 C 22.11557238 21.72750915 -19.72703769 N 22.27139399 23.13184081 -19.70163679 C 22.76618988 19.64820265 -18.93945219 N 22.90825712 20.98596287 -18.91570036 N 23.13834692 23.58775597 -18.93225204 N 23.56447277 18.83429939 -18.12509239 N 23.88851318 24.15893637 -18.28275004 N 24.39397342 19.40821703 -17.38917653 N 25.19650994 19.77464943 -16.66212691 23 Lattice="28.1735496 0.0 0.0 0.0 28.1735496 0.0 0.0 0.0 28.1735496" Properties=species:S:1:pos:R:3 dft_energy_ryd=-309.88621928 molecule_idx=1299 crystal_idx=1124 pbc="F F F" H 11.15197483 15.19021764 -14.35069775 H 11.39156998 12.81085708 -13.52224490 H 11.84441595 15.81971078 -12.83503468 H 12.02816225 13.44208506 -11.98253112 C 12.09129118 15.45609229 -13.84384382 C 12.30899802 13.10318499 -12.99044630 H 12.43590307 13.49828533 -15.71566571 H 12.56965156 16.27442885 -14.40239099 H 12.95404996 12.22077698 -12.89427358 C 13.01987553 14.22944245 -13.75190366 C 13.35756839 13.81013417 -15.20006172 H 13.80080346 14.65562565 -15.74363535 H 14.03804908 15.07454995 -12.01914092 C 14.29742655 14.70068198 -13.02160010 S 14.46555201 12.36667159 -15.38787251 H 14.76902559 15.51720514 -13.58854909 S 15.56041996 13.42266990 -12.70570060 C 15.91268130 12.91407007 -14.43194285 O 16.22217178 15.08588939 -15.52714138 H 16.55340763 12.02749577 -14.33844306 C 16.69034531 14.03818314 -15.09325606 O 18.03549415 13.75919517 -15.11727720 H 18.46903145 14.55041557 -15.50421557 20 Lattice="28.92919428 0.0 0.0 0.0 28.92919428 0.0 0.0 0.0 28.92919428" Properties=species:S:1:pos:R:3 dft_energy_ryd=-546.23321836 molecule_idx=1300 crystal_idx=1125 pbc="F F F" O 11.90404980 12.71197199 -16.89333045 O 12.21022358 14.11773099 -12.97173954 N 12.25502065 15.42140064 -16.69198221 N 12.75414557 13.11604623 -16.10060041 O 12.69496471 16.64725476 -16.27882711 C 12.92809923 14.56572178 -15.95398174 O 13.14598265 13.16217220 -11.20951319 O 13.50670921 12.42088483 -15.39501956 N 13.18591679 13.75044965 -12.29075967 N 13.65829249 16.55055444 -15.27481742 C 13.80877965 15.25583435 -15.06798404 C 14.50044818 14.06547073 -12.85734114 C 14.75212560 14.73076308 -14.08206694 N 15.61571296 13.71305846 -12.19987198 C 16.14287252 14.75680227 -14.11891454 N 16.59996199 14.14432403 -12.98827324 O 16.61048387 15.67412654 -16.17372688 N 17.07798325 15.24104318 -15.11469581 H 17.58059430 14.00848394 -12.74359944 O 18.28370971 15.16198271 -14.80903138 21 Lattice="31.3461036 0.0 0.0 0.0 31.3461036 0.0 0.0 0.0 31.3461036" Properties=species:S:1:pos:R:3 dft_energy_ryd=-259.32224455 molecule_idx=1301 crystal_idx=1126 pbc="F F F" H 12.13198481 14.64714787 -16.80712355 H 13.34993910 14.65313898 -18.12479364 C 13.20638708 14.65572871 -17.03051595 H 13.41621591 16.19324285 -15.46134333 H 13.73528669 12.55814841 -16.67582009 C 13.92779454 15.84046951 -16.36916324 N 13.89680997 13.52277651 -16.40476234 H 14.08463361 16.69741266 -17.03212428 C 15.15360200 13.85702567 -15.96006923 N 15.22955450 15.24183090 -16.00289173 N 15.95814752 17.33346412 -15.24815790 C 16.21541372 16.07871233 -15.47548035 S 16.29476388 12.74237178 -15.46656641 H 17.09671967 18.58902860 -13.95160730 C 17.25012728 17.89529283 -14.78872349 N 17.50458215 15.62759770 -15.24938742 H 17.61327462 14.62626545 -15.04755256 H 17.71024128 18.45799918 -15.62054723 H 18.01979674 16.42064311 -13.33410091 C 18.12368568 16.66937711 -14.40582986 H 19.18627267 16.79755913 -14.64867261 24 Lattice="38.63435184 0.0 0.0 0.0 38.63435184 0.0 0.0 0.0 38.63435184" Properties=species:S:1:pos:R:3 dft_energy_ryd=-411.22187188 molecule_idx=1302 crystal_idx=1127 pbc="F F F" H 15.79330001 19.86031641 -21.24083566 H 16.01630707 19.36354098 -23.67063885 C 16.77999290 19.74885381 -21.69036888 C 16.90934736 19.47034082 -23.05405698 S 17.61891274 20.35911275 -19.17591543 C 17.91311888 19.89475756 -20.87187900 S 17.90445773 18.62174815 -18.07821617 C 18.18002897 19.32000432 -23.61630772 H 18.31610217 19.29818408 -15.38875755 H 18.29063485 19.08712179 -24.67562547 C 19.20199575 19.74772810 -21.44283935 C 19.31167166 19.17343911 -15.81544093 C 19.31602209 19.45433570 -22.81231079 C 19.42581401 18.88005672 -17.18497640 H 20.33705375 19.54062679 -13.95206841 H 20.31164620 19.32955267 -23.23908015 C 20.44772778 19.30773207 -15.01146551 S 20.72336705 20.00601370 -20.54955720 C 20.71466576 18.73301720 -17.75592712 S 21.00889757 18.26863755 -19.45185491 C 21.71829331 19.15742371 -15.57360825 C 21.84783516 18.87888951 -16.93740343 H 22.61142394 19.26418947 -14.95709086 H 22.83443344 18.76742720 -17.38682522 21 Lattice="29.463950880000002 0.0 0.0 0.0 29.463950880000002 0.0 0.0 0.0 29.463950880000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-200.97107816 molecule_idx=1303 crystal_idx=1128 pbc="F F F" H 11.72864689 13.72452082 -16.50983411 H 12.04007386 16.01956334 -17.47248161 C 12.56403240 14.34941402 -16.19508983 C 12.74006300 15.63431672 -16.73070074 H 13.30623024 12.89367378 -14.82112063 C 13.46596921 13.88395630 -15.24358292 C 13.79512332 16.42850996 -16.30247790 H 13.91503521 17.44105895 -16.69439530 C 14.56291740 14.65282072 -14.78728398 C 14.71685741 15.97486623 -15.32927502 H 14.93709341 12.42664052 -12.50576739 H 14.97845623 12.01067541 -14.24089907 C 15.47805198 14.07761886 -13.78416901 C 15.46049919 12.60244983 -13.45778435 N 15.71537760 16.82140938 -14.91653217 H 15.93245933 17.63093820 -15.48515443 N 16.31394650 14.88024574 -13.17655522 H 16.49030483 12.24567679 -13.32544134 H 16.38076700 16.46806419 -14.22615213 O 17.10862847 14.19235773 -12.21806975 H 17.64736508 14.91912103 -11.85513172 32 Lattice="43.0149636 0.0 0.0 0.0 43.0149636 0.0 0.0 0.0 43.0149636" Properties=species:S:1:pos:R:3 dft_energy_ryd=-369.68069116 molecule_idx=1304 crystal_idx=1129 pbc="F F F" H 19.14805220 24.56611842 -20.41386677 H 19.30446127 18.33211457 -20.65918969 N 19.36669802 22.20007887 -21.49869354 N 19.37775314 20.82526360 -21.58234218 H 19.71330912 26.99588659 -20.21371694 H 19.92864961 15.90923177 -20.81496088 C 20.10669749 24.94250105 -20.76789788 C 20.23814822 18.02817254 -21.13245018 C 20.41523620 26.29375058 -20.66005238 C 20.62756787 22.62904024 -21.44171146 C 20.64549512 20.42141526 -21.59890541 C 20.57842887 16.68324227 -21.22178588 C 21.02222814 24.02945857 -21.33273215 C 21.08143433 19.02926081 -21.66318041 N 21.47708615 21.53360054 -21.51797339 C 21.65232792 26.76435977 -21.12283240 C 21.77706505 16.30513297 -21.84699347 O 21.91210295 28.11373482 -20.98883142 O 22.05676356 14.95568397 -21.91477511 C 22.25627757 24.51843194 -21.79589062 C 22.27880049 18.63125175 -22.28793329 C 22.57018764 25.87361447 -21.69479890 C 22.62872106 17.28245616 -22.37905314 N 22.85911877 21.55788774 -21.23134662 H 22.98035455 23.84363038 -22.24463393 H 23.05409035 20.77791411 -20.59454455 H 22.93212464 19.37108109 -22.74814313 H 22.79710355 28.29644586 -21.35572192 H 22.89809083 14.82975548 -22.39157287 H 23.37972315 21.38320139 -22.09641068 H 23.53233722 26.23928107 -22.05904645 H 23.55437439 16.98781067 -22.87882171 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1305 crystal_idx=1129 pbc="F F F" H 4.31183461 5.04706077 -4.60478757 O 5.22421810 5.28816099 -4.84346403 H 5.46394728 4.66477825 -5.55174840 32 Lattice="43.88433336 0.0 0.0 0.0 43.88433336 0.0 0.0 0.0 43.88433336" Properties=species:S:1:pos:R:3 dft_energy_ryd=-403.15541461 molecule_idx=1306 crystal_idx=1130 pbc="F F F" O 16.44307344 23.00343451 -24.39713568 H 16.60952505 22.44413808 -26.35165714 H 17.02557042 23.09884467 -23.62054377 C 17.28365988 22.64385388 -25.50714666 H 17.49856029 20.57290379 -24.86898361 H 17.95314373 23.47968349 -25.78324499 C 18.11772994 21.40925370 -25.22392055 H 18.69607961 21.08374640 -26.10055016 O 19.04010100 21.79646812 -24.15557200 H 19.91083582 23.28140253 -22.46578976 C 20.09565984 20.95068960 -23.93775547 O 20.25507962 19.89791688 -24.54830088 C 20.79713430 22.69686898 -22.22942946 C 21.02533346 21.47999508 -22.89607858 H 21.54784106 24.09107297 -20.74833444 C 21.70593085 23.15239064 -21.27827693 C 22.17272742 20.72617829 -22.60043163 H 22.33079221 19.78756734 -23.13037124 C 22.85333412 22.39862610 -20.98265386 C 23.08148565 21.18169517 -21.64920718 O 23.62352279 23.98076813 -19.33036806 C 23.78302504 22.92778120 -19.94104150 H 23.96781785 20.59719701 -21.41285336 O 24.83857110 22.08215431 -19.72306856 H 25.18253330 22.79494747 -17.77807141 C 25.76089065 22.46943826 -18.65470006 H 25.92558090 20.39906284 -18.09538352 H 26.38001580 23.30580514 -19.00967770 C 26.59508262 21.23489025 -18.37145887 H 26.85304409 20.77984601 -20.25805797 H 27.26921289 21.43459300 -17.52694492 O 27.43561437 20.87529534 -19.48149910 31 Lattice="35.42353668 0.0 0.0 0.0 35.42353668 0.0 0.0 0.0 35.42353668" Properties=species:S:1:pos:R:3 dft_energy_ryd=-563.04989065 molecule_idx=1307 crystal_idx=1131 pbc="F F F" H 15.53394924 14.92205880 -15.05026711 H 15.58959245 20.60551818 -17.55415485 O 15.58491120 17.03953957 -17.15085503 H 16.13687376 19.37400934 -18.70511197 H 16.23776268 21.10044741 -19.14838504 C 16.33949544 20.38273329 -18.32250555 C 16.61122337 14.71278532 -15.06082424 H 16.80601473 13.86591400 -15.73045695 O 16.84233874 19.09752964 -15.65267691 S 16.91115724 16.46036824 -17.14441956 H 16.92067038 14.43161397 -14.04496882 H 17.23389188 16.82168982 -14.85372790 H 17.26019933 18.21479113 -20.19620025 O 17.23373654 15.39581141 -18.08138154 C 17.40597989 15.94611790 -15.49379608 C 17.74975536 20.46951384 -17.74472942 H 17.93890518 21.41034116 -17.20745785 S 18.02418075 19.21439971 -16.48697388 N 18.04582035 17.75277918 -17.49170868 H 18.00138043 17.69373365 -21.72624650 C 18.21554188 18.00712342 -20.69510794 H 18.36946810 15.98130936 -19.84125073 H 18.48351152 15.74844733 -15.58672235 H 18.55154672 20.31481144 -18.47892732 H 18.81397671 18.92689769 -20.72918388 C 18.96688389 16.88807732 -19.98040872 O 19.32721469 19.37259737 -15.87923463 S 19.54663326 17.36618965 -18.34130459 H 19.91748098 16.63420129 -20.47429274 O 20.17012631 16.23295872 -17.68824002 O 20.24682458 18.63273832 -18.47552628 31 Lattice="33.092199 0.0 0.0 0.0 33.092199 0.0 0.0 0.0 33.092199" Properties=species:S:1:pos:R:3 dft_energy_ryd=-307.59665418 molecule_idx=1308 crystal_idx=1132 pbc="F F F" H 14.12896560 17.02913954 -19.79875349 O 14.14371507 15.42270086 -18.05965733 H 14.64526591 18.68561102 -19.46612026 H 14.76027438 14.10379264 -15.02402830 C 14.91877414 17.76820660 -20.01072533 H 14.99337079 17.97610543 -21.08301967 H 15.07541098 18.51945407 -16.98725652 C 15.20674459 15.77509909 -17.54572062 C 15.75540168 14.20540241 -15.47725076 N 15.81618088 15.33657627 -16.40348097 H 15.87952719 17.51072469 -14.96389662 H 15.99368562 13.26722148 -16.00455471 C 16.10690397 18.15342451 -17.06093657 C 16.23317341 17.23225385 -19.50025733 C 16.24333667 16.90240350 -18.01870929 H 16.38866101 15.16256321 -13.62075294 C 16.65687530 17.55978343 -15.73982445 H 16.74702721 18.95479141 -17.45420772 C 16.84816133 14.57898371 -14.43181155 C 17.01601501 16.13217778 -16.21356111 O 17.23259250 17.08007132 -20.19708820 H 17.30051405 13.68535438 -13.98495156 O 17.50071412 16.33888053 -17.55373069 H 17.91863216 18.85157548 -14.44755108 C 17.88903360 15.48360540 -15.16689289 C 17.99630102 17.98388647 -15.11623026 H 18.04424410 16.68675591 -13.33973572 C 18.45901596 16.69606528 -14.35913386 H 18.67985124 14.87914978 -15.63045625 H 18.71141028 18.22593007 -15.91599541 H 19.55104341 16.65313313 -14.26453177 43 Lattice="52.22812392 0.0 0.0 0.0 52.22812392 0.0 0.0 0.0 52.22812392" Properties=species:S:1:pos:R:3 dft_energy_ryd=-450.93533682 molecule_idx=1309 crystal_idx=1133 pbc="F F F" H 22.97125966 28.50748221 22.43116422 H 23.58926035 27.48539075 24.62727046 H 23.70559455 21.21280412 22.28775757 C 24.00394186 28.21701442 22.62641938 H 24.11468241 19.53928809 24.10138437 C 24.16219698 21.52303832 23.22861002 H 24.34230989 23.60211902 22.64211906 C 24.34209607 27.64865332 23.85728927 C 24.39165112 20.58480801 24.24318049 C 24.51427760 22.85795131 23.41989860 H 24.72602749 28.86821657 20.69396434 C 24.97763703 21.00351506 25.44470961 C 24.98892539 28.41745822 21.65144543 C 25.10087939 23.29851718 24.63089476 H 25.15924388 20.27792148 26.23942822 C 25.33095980 22.33925651 25.64953769 N 25.38314692 24.66776774 24.67017682 C 25.66623858 27.28222175 24.09844468 H 25.77656234 22.65272814 26.58889398 C 25.87266020 25.33425159 25.66730788 N 26.03531709 26.75546094 25.39795769 N 26.23742871 24.86166214 26.90651884 C 26.31253925 28.04031454 21.90434858 C 26.51327181 27.68697852 26.29801167 O 26.64753869 28.89178307 26.07727638 C 26.65521935 27.46824692 23.13307971 C 26.69342988 25.70209181 27.79700482 N 26.84500285 27.10084401 27.55121065 H 27.08001808 28.19741296 21.14589613 N 27.08432718 25.41446357 29.07388479 C 27.32469903 27.70088337 28.69963578 H 27.40672528 29.67837160 27.98770458 C 27.45732690 26.58171131 29.63112452 C 27.58935899 29.05393926 28.86085459 H 27.68064268 27.17116105 23.35036761 C 27.91399198 26.65695774 30.97442870 H 27.94068014 25.69514005 31.48952949 C 28.05367131 29.67950324 30.03380943 H 28.18339307 30.76073743 29.94945426 C 28.30435836 27.77748129 31.68087291 C 28.36494306 29.13143576 31.27092725 H 28.61148462 27.59494150 32.71309819 H 28.70358058 29.83657439 32.03160695 21 Lattice="31.42781208 0.0 0.0 0.0 31.42781208 0.0 0.0 0.0 31.42781208" Properties=species:S:1:pos:R:3 dft_energy_ryd=-319.63195593 molecule_idx=1310 crystal_idx=1134 pbc="F F F" O 12.72370318 13.51209759 -14.80669400 O 13.42199794 13.43845527 -12.41151372 S 13.81504089 13.36257980 -13.82149948 H 14.11186760 15.77267193 -13.83293491 H 14.28809019 14.91628548 -16.19796899 C 14.78334728 14.94131825 -14.09444702 O 14.81850935 12.33467377 -14.16180016 C 15.17389818 14.94658150 -15.54930181 H 15.48232381 16.40386276 -17.94673267 H 15.34468478 17.02651532 -15.60560074 H 15.65262169 14.90984046 -13.42291662 H 15.83585569 14.10547633 -15.79404894 N 15.93989197 16.23266672 -15.88402888 C 16.37869427 16.39136479 -17.31516663 H 16.56658576 18.55569860 -17.26811659 H 16.97847910 15.50422102 -17.55167465 H 16.78065651 16.28497629 -15.28667305 C 17.19578671 17.66684058 -17.46155974 H 17.58131637 17.73423672 -18.49220133 H 18.83024110 18.35479702 -16.56310779 O 18.25977957 17.56821177 -16.49538407 15 Lattice="24.72030792 0.0 0.0 0.0 24.72030792 0.0 0.0 0.0 24.72030792" Properties=species:S:1:pos:R:3 dft_energy_ryd=-261.06950556 molecule_idx=1311 crystal_idx=1135 pbc="F F F" H 9.38251137 13.85241553 -12.73446059 N 10.37013594 13.93695665 -12.51242957 N 10.63840333 11.59913662 -12.41625220 H 10.83776415 14.82571869 -12.65846229 C 11.10769267 12.82240884 -12.38434390 C 11.74069710 10.72462163 -12.30815773 O 11.73612816 9.50549921 -12.30376276 C 12.61425095 12.93640729 -12.17101612 H 12.86157218 13.35594409 -11.17788989 N 12.94498056 11.52203803 -12.19942528 O 13.20055687 13.71582235 -13.20282367 H 14.16819692 13.66802105 -13.04254767 C 14.23968668 11.07399444 -12.10533268 H 14.32076133 9.97068498 -12.12059130 O 15.19939349 11.85306238 -12.02523600 16 Lattice="22.924996919999998 0.0 0.0 0.0 22.924996919999998 0.0 0.0 0.0 22.924996919999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-309.2660459 molecule_idx=1312 crystal_idx=1136 pbc="F F F" N 9.34071634 10.34738612 -13.02504847 H 9.50568972 12.48316367 -10.27926914 N 9.69238430 11.16410633 -12.00255854 H 10.03355810 13.75360872 -9.27344729 N 10.15144736 12.76880350 -9.52694767 N 10.40212559 9.83542543 -13.61305322 C 11.03449231 11.12995953 -11.94863339 N 11.44883854 12.59867291 -10.00028711 N 11.47260911 10.30991577 -12.93727524 C 11.88268811 11.82655612 -11.02723228 N 12.52112637 13.10374707 -9.35235970 N 12.77883167 10.05426562 -13.34472772 H 12.90273380 9.03960066 -13.40561291 N 13.22775292 11.85031962 -11.02115383 H 13.40678254 10.46885181 -12.63747091 N 13.58234347 12.64973732 -9.98904275 11 Lattice="20.3892822 0.0 0.0 0.0 20.3892822 0.0 0.0 0.0 20.3892822" Properties=species:S:1:pos:R:3 dft_energy_ryd=-203.27903471 molecule_idx=1313 crystal_idx=1137 pbc="F F F" H 8.30297050 9.49826293 -10.62315694 H 9.27536936 11.98929101 -10.93123076 C 9.32987652 9.78276667 -10.89873051 H 9.47592479 9.58635832 -11.97311448 N 9.66724099 11.14875647 -10.52222376 C 10.34351980 8.96091012 -10.08643749 O 10.45749452 7.74296397 -10.03688169 C 10.75271667 11.23157065 -9.69488209 N 11.11594828 9.90645037 -9.41975918 S 11.50396093 12.58638147 -9.12828571 H 11.89141936 9.68272971 -8.80173900 12 Lattice="23.024169 0.0 0.0 0.0 23.024169 0.0 0.0 0.0 23.024169" Properties=species:S:1:pos:R:3 dft_energy_ryd=-190.95980946 molecule_idx=1314 crystal_idx=1138 pbc="F F F" H 10.10221241 13.56106834 -9.88212655 S 10.56321925 11.55237783 -12.30810817 H 11.04958041 14.38764728 -11.13612098 H 11.24570967 9.20149545 -13.92596776 C 11.08637585 13.59765577 -10.37241409 C 11.45087067 12.27472653 -10.96475124 N 11.60405351 9.08374337 -12.98259124 C 11.69598793 10.21950054 -12.20049818 H 11.84702728 13.85829315 -9.62601140 N 12.44544252 11.52974132 -10.55204039 H 12.43109172 8.49165055 -12.91994301 N 12.59953580 10.36320684 -11.25053390 65 Lattice="57.31204248 0.0 0.0 0.0 57.31204248 0.0 0.0 0.0 57.31204248" Properties=species:S:1:pos:R:3 dft_energy_ryd=-608.84648062 molecule_idx=1315 crystal_idx=1139 pbc="F F F" O 24.93725914 22.91901533 29.51982286 H 24.97518394 21.20114617 31.75471635 C 25.76828273 22.60171700 30.36257013 H 25.69712756 20.46852187 30.31472869 H 25.70900202 25.11831730 30.14459117 C 25.82515479 21.26349157 31.05964199 N 25.86908552 27.69613086 25.25324585 N 26.14318234 28.89394507 24.68099800 H 26.24806236 25.56277413 26.69805244 H 26.62872978 27.55905243 30.56177429 O 26.76185149 23.44291318 30.80867343 C 26.75639591 24.79210270 30.23315203 H 26.75732553 21.12383445 31.61729597 H 26.82713961 24.13738066 28.17617350 C 26.74106515 27.56185006 26.26854253 C 26.81596525 26.39783954 27.11288364 H 26.98964911 28.91224820 28.63514742 H 27.06562952 25.73830416 32.15518772 N 27.13809673 29.49338663 25.28284399 C 27.40431974 24.78666795 28.84513210 C 27.47297044 26.19458407 28.27716127 C 27.54340450 25.69325385 31.16604916 N 27.53857473 28.66147505 26.28759936 C 27.63499206 27.10936045 30.58269365 H 27.87971008 29.72971429 30.59570435 C 28.07389600 28.71946080 28.69108083 H 28.15082910 31.04802101 26.90768553 H 28.09421768 31.66765680 29.10488896 C 28.23187173 27.21238543 29.13678795 H 28.24788189 27.71760455 31.25864381 H 28.41497888 24.35771718 28.94777708 H 28.54857676 25.26780627 31.30973946 C 28.63122583 29.66974719 29.79818643 C 28.61631992 28.99506440 27.24150209 H 28.92743064 33.97297691 29.57129158 C 29.00169181 31.09266528 29.35744462 C 29.06699906 30.43678142 26.97770053 H 29.29262256 30.73416755 24.81674129 H 29.30083954 33.01383777 27.50967731 H 29.45590152 28.31726212 27.02258577 H 29.52485548 29.22620095 30.25647975 H 29.49897915 31.60651649 30.19528751 H 29.42704096 35.53418387 28.88241378 C 29.72240595 26.79272654 29.18233630 C 29.72352950 34.72766813 29.57025845 H 29.81803146 35.15336898 30.57592867 H 29.83011156 25.78736063 29.60519114 C 29.91253704 30.71460770 25.71818747 C 29.89958900 31.03452905 28.12613906 H 30.24386508 32.87614526 25.34363891 H 30.17060324 26.77388020 28.18007099 C 30.22071155 32.41138152 27.48573830 H 30.30635480 27.47205807 29.81630396 C 30.59540187 32.08373887 26.01539631 H 30.66900881 29.92539979 25.59374771 H 30.98221794 29.19132684 28.59204900 C 31.03390790 34.14730631 29.16587133 C 31.19436543 30.24931108 28.39869400 N 31.22143988 33.19726282 28.20820706 H 31.68516954 32.02394625 25.91990603 H 31.71700743 30.66057480 29.27275606 H 31.88474231 30.31004428 27.54956685 N 32.22818000 34.50209852 29.64190169 N 32.56237200 32.96327746 28.09880412 N 33.14431807 33.75310997 28.95923370 18 Lattice="25.07291388 0.0 0.0 0.0 25.07291388 0.0 0.0 0.0 25.07291388" Properties=species:S:1:pos:R:3 dft_energy_ryd=-296.06805276 molecule_idx=1316 crystal_idx=1140 pbc="F F F" O 10.17621380 11.02928347 -12.27635672 O 9.82558957 13.48398627 -11.99850049 S 10.59176036 12.36734944 -11.45706854 O 10.51390672 12.01836461 -10.05915675 H 10.70665437 13.33190481 -13.99830279 H 10.33820168 11.23599015 -13.23475660 N 11.48586986 12.72812491 -14.27940952 H 11.78564074 12.91114993 -15.23513819 C 12.28033172 12.56377443 -11.97016548 C 12.54621114 12.72615156 -13.34985141 H 13.04766723 12.36817499 -9.97820014 C 13.30874277 12.50090720 -11.02723058 C 13.88877788 12.79239723 -13.75486238 H 14.11828424 12.90022418 -14.81703839 C 14.63774940 12.58636877 -11.44846522 C 14.91889474 12.72088633 -12.81390436 H 15.44567120 12.53200875 -10.72027751 H 15.95394082 12.77306122 -13.15142328 8 Lattice="17.5149324 0.0 0.0 0.0 17.5149324 0.0 0.0 0.0 17.5149324" Properties=species:S:1:pos:R:3 dft_energy_ryd=-268.03897261 molecule_idx=1317 crystal_idx=1141 pbc="F F F" O 6.42290032 8.23457155 -8.85439199 C 7.54352218 8.64224153 -8.58188633 S 7.85590058 9.72046136 -7.18416768 H 8.63120385 7.74477541 -10.11014076 N 8.70714575 8.34542988 -9.28822406 S 9.91774983 9.89193185 -7.50308372 C 9.96484715 8.84589287 -8.95749161 O 11.00167456 8.61963980 -9.56555804 37 Lattice="46.96729379999999 0.0 0.0 0.0 46.96729379999999 0.0 0.0 0.0 46.96729379999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-318.75114825 molecule_idx=1318 crystal_idx=1142 pbc="F F F" H 22.01663433 26.69855043 18.01721932 H 22.08910086 26.72835239 20.51275081 H 22.45844751 23.17693767 26.75612556 H 22.57024994 20.99356965 27.91003896 C 22.57563773 25.93274739 18.55615145 C 22.60762026 25.95232384 19.95092626 H 22.85249697 18.24133984 27.11332211 H 22.97797147 28.29312160 24.77776528 C 23.01061306 22.35609465 26.30660167 C 23.08471148 21.12435527 26.95597279 C 23.11466981 27.24504266 25.01423534 N 23.16202424 26.17940992 22.74438287 C 23.20016577 26.19738716 24.09001779 H 23.23419393 24.92257320 16.75700632 C 23.25534031 24.93367618 17.84707594 C 23.26189031 26.63858108 26.26716599 H 23.26603663 27.11167219 27.24536479 C 23.31132250 24.96382784 20.66449870 C 23.33546655 24.99420163 22.14669465 N 23.38551066 25.02220124 24.87725392 N 23.42539026 25.29460998 26.20504244 C 23.50824423 23.79312174 22.89202243 C 23.52481100 23.78636739 24.27769599 H 23.55793811 22.83979819 22.37403351 C 23.64918551 22.54493412 25.06340847 C 23.80341218 20.04694092 26.41112043 C 23.84828230 18.71221131 27.11145743 C 23.96796482 23.95308298 18.54615513 C 23.99166175 23.96496780 19.94305508 H 24.15639180 18.81995541 28.16162545 C 24.38226368 21.47034979 24.52232819 C 24.46090816 20.24760325 25.18781000 H 24.51372387 23.18158885 18.00208233 H 24.54607550 18.02404140 26.61682814 H 24.57182600 23.21155780 20.47656558 H 24.91165263 21.60310658 23.57910131 H 25.04444484 19.43407779 24.75337841 10 Lattice="18.392346 0.0 0.0 0.0 18.392346 0.0 0.0 0.0 18.392346" Properties=species:S:1:pos:R:3 dft_energy_ryd=-140.1908122 molecule_idx=1319 crystal_idx=1143 pbc="F F F" H 7.28295775 10.27940758 -8.60565517 N 7.97747942 8.80432447 -9.77578973 N 8.07770759 9.64065061 -8.60821842 C 9.07447094 8.15955072 -9.97671901 H 9.14521266 7.49625962 -10.84010643 C 9.32495881 10.28205340 -8.49147677 H 9.35345688 11.33110371 -8.19281793 N 10.19870110 8.31634739 -9.14576932 N 10.43312038 9.68263995 -8.75981866 H 11.06201593 7.93774405 -9.53371006 29 Lattice="33.50238192 0.0 0.0 0.0 33.50238192 0.0 0.0 0.0 33.50238192" Properties=species:S:1:pos:R:3 dft_energy_ryd=-343.95582203 molecule_idx=1320 crystal_idx=1144 pbc="F F F" H 12.96649694 17.12715167 -19.02879640 H 13.54692419 15.70800021 -18.10581935 C 13.84231760 16.50848548 -18.79364582 H 14.22596667 16.06758005 -19.73366064 H 14.60675720 18.77405027 -19.67078824 N 14.83613995 17.35620416 -18.11319340 C 15.38528987 18.38967658 -19.00087833 H 15.80723125 15.27455422 -15.39215861 H 15.80549047 19.20910834 -18.40446393 N 15.92884880 16.54523413 -17.65787235 H 15.96519628 17.74655997 -15.96468018 H 16.29461240 15.30577911 -19.32719773 S 16.75351728 16.35684994 -13.37062205 C 16.70268735 17.26903442 -16.63418950 C 16.74860675 16.16414773 -18.81661644 C 16.81548613 15.45336939 -15.00027427 S 16.76620685 17.61401297 -19.98982274 H 17.33781136 14.50020967 -14.85229397 H 17.37552100 18.03254526 -17.06271309 N 17.56378556 16.29589728 -15.94413261 H 17.54297885 18.49662090 -14.24693948 H 17.76174945 15.91446432 -18.48080467 C 18.03993160 17.54637208 -14.01479118 N 18.61353437 16.96996056 -15.23768109 H 18.82215768 17.70458998 -13.26213274 H 19.39305975 15.18407071 -14.30886321 C 19.70601889 16.02405853 -14.95773103 H 20.07403999 15.63136058 -15.91241005 H 20.51428857 16.57270455 -14.45748024 14 Lattice="20.35149732 0.0 0.0 0.0 20.35149732 0.0 0.0 0.0 20.35149732" Properties=species:S:1:pos:R:3 dft_energy_ryd=-166.38571045 molecule_idx=1321 crystal_idx=1145 pbc="F F F" S 8.06528847 9.05271627 -11.39432979 H 8.22632737 11.71409058 -11.75719601 N 9.10122749 11.49406145 -11.29208411 C 9.20329362 10.17974625 -10.87680257 H 9.54890972 12.24417856 -10.77286599 H 9.74714562 7.89556225 -9.91226996 N 10.28772076 9.90300777 -10.08732675 C 10.53882198 8.56470031 -9.55734688 H 10.53780025 8.58978091 -8.45613061 H 10.75597451 11.69262658 -9.02129633 C 11.22779247 10.95205650 -9.69218202 H 11.51665902 8.19574036 -9.90597140 H 11.63016918 11.47711620 -10.57319346 H 12.06106150 10.49280793 -9.14919612 22 Lattice="22.41738828 0.0 0.0 0.0 22.41738828 0.0 0.0 0.0 22.41738828" Properties=species:S:1:pos:R:3 dft_energy_ryd=-141.45004026 molecule_idx=1322 crystal_idx=1146 pbc="F F F" H 9.20426510 11.10125235 -10.70684671 H 9.34657549 12.86959105 -10.68367189 H 9.31313947 12.70763920 -13.07092372 C 9.92800706 11.93358515 -10.67171441 N 9.97565054 11.93052346 -13.14585447 H 10.12124461 11.86355657 -8.50577485 H 10.57763671 12.14585252 -13.94595943 C 10.77437132 11.84229522 -9.39142287 C 10.80672783 11.86211248 -11.92559790 H 10.86005942 9.72599114 -11.88557513 H 10.97657539 9.68571038 -9.32544665 H 11.43411274 12.72497792 -9.32544617 H 11.55062892 12.68469674 -11.88557475 C 11.60396359 10.54857547 -11.92559623 C 11.63631725 10.56839339 -9.39142272 H 11.83305739 10.26483881 -13.94595424 H 12.28944317 10.54713168 -8.50577465 N 12.43502707 10.48017094 -13.14586258 C 12.48268010 10.47710313 -10.67171403 H 13.09755476 9.70304377 -13.07092428 H 13.06411392 9.54109757 -10.68367108 H 13.20642353 11.30943622 -10.70684663 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1323 crystal_idx=1147 pbc="F F F" H 4.72326385 5.12592735 -4.26546710 H 4.89447536 4.76752130 -5.75290452 O 5.38226080 5.10655135 -4.98162839 16 Lattice="24.0079518 0.0 0.0 0.0 24.0079518 0.0 0.0 0.0 24.0079518" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.4512005 molecule_idx=1324 crystal_idx=1147 pbc="F F F" H 9.62438918 9.80022841 -11.13871442 H 9.78974763 14.33239235 -10.62976892 N 10.06238859 12.31979496 -11.01847236 N 10.51500781 10.06776934 -11.54123530 C 10.48296973 13.60530224 -11.06022393 C 10.87658379 11.36928571 -11.53724142 H 11.16960630 9.39140762 -11.93663595 N 11.62846088 14.11704417 -11.55550641 C 12.10795023 11.78842135 -12.07469918 C 12.41838807 13.14886282 -12.05721465 N 13.16747548 11.08619911 -12.67484611 O 13.19363879 9.79913736 -12.84262979 N 13.65987297 13.26738116 -12.64486161 C 14.10133672 12.00441901 -13.01474679 H 14.16297691 14.13649944 -12.78662824 H 15.04365685 11.77030489 -13.49102484 44 Lattice="48.246423119999996 0.0 0.0 0.0 48.246423119999996 0.0 0.0 0.0 48.246423119999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-491.63955158 molecule_idx=1325 crystal_idx=1148 pbc="F F F" H 20.22625207 27.83445533 20.45352317 H 20.75797905 29.54283696 20.34450196 C 21.09966132 28.50287904 20.38398741 H 21.63182431 28.23557237 19.45869980 C 21.98014868 28.29067796 21.59957290 H 21.92901996 26.15777671 21.54885345 O 22.15620856 22.67932823 26.16365147 H 22.17065195 24.63975097 24.06706698 O 22.09644504 29.14256447 22.47967318 H 22.37173739 24.23467823 22.35246660 H 22.57343685 22.19903843 23.79341646 C 22.69109506 26.94343999 21.68116657 H 22.81739181 27.02876904 23.83103038 C 22.89521064 24.29212269 23.31336910 N 23.27615746 23.20592654 26.18307233 C 23.41184335 22.89865119 23.69130758 H 23.34793074 26.85358885 20.79897014 C 23.46893320 26.76759538 22.98463917 O 23.70625587 23.91032674 27.10766461 H 23.92677745 20.76912263 25.22720877 C 24.00206351 25.34972802 23.25711795 H 24.06592362 22.51998484 22.89240939 H 24.17500106 25.72008173 25.34752168 C 24.23802813 22.89034723 24.98290779 H 24.31236587 27.47132176 23.01457038 O 24.53347746 24.33031300 21.13196227 C 24.77062916 21.47240970 25.25629861 H 24.89230249 21.38693959 27.44206472 C 24.82869997 25.34119659 24.54842714 N 24.96367047 25.03471683 22.05650917 C 25.34512077 23.94767567 24.92644786 H 25.42171425 21.21016445 24.40989695 C 25.54887499 21.29700507 26.55968270 H 25.66723257 26.04060402 24.44596135 H 25.86872474 24.00515927 25.88727535 O 26.14361244 19.09790832 25.76121047 H 26.06950170 23.59973769 24.17271133 O 26.08340761 25.56165192 22.07563241 H 26.31087853 22.08281991 26.69158290 C 26.26014261 19.94987308 26.64124256 H 26.60974715 20.00489154 28.78188857 C 27.14132483 19.73768225 27.85624040 H 27.48306266 18.69773995 27.89544448 H 28.01470750 20.40612061 27.78632637 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1326 crystal_idx=1149 pbc="F F F" H 4.45338311 5.20634241 -4.46085272 O 5.22829543 4.73395758 -4.81314003 H 5.31832148 5.05970001 -5.72600725 22 Lattice="37.93295016 0.0 0.0 0.0 37.93295016 0.0 0.0 0.0 37.93295016" Properties=species:S:1:pos:R:3 dft_energy_ryd=-314.67165409 molecule_idx=1327 crystal_idx=1149 pbc="F F F" H 17.31433596 14.62709510 -21.32239703 N 17.66906223 15.56930566 -21.19883347 S 17.75927864 16.23235770 -23.86776747 N 17.90533118 16.06067893 -19.94321943 C 17.92230079 16.44809919 -22.23326994 C 18.32973875 17.29425977 -20.17052432 N 18.35437968 17.56657597 -21.52610370 C 18.72033044 18.24532250 -19.16466195 H 18.63690599 18.43735629 -21.96381313 H 18.72834864 17.27321867 -17.21194339 C 18.88372090 18.16562682 -17.80764725 O 19.00593797 19.52219646 -19.64994991 C 19.29979643 19.47036184 -17.37290946 C 19.35726069 20.26913291 -18.53753037 H 19.60209460 19.47321805 -15.21776298 C 19.63233301 20.05838417 -16.13621842 H 19.73618551 22.19111989 -19.46676953 C 19.71268546 21.61170578 -18.54520810 C 19.99925640 21.40418486 -16.11993323 C 20.03485189 22.17103215 -17.30452596 H 20.31936779 23.22191586 -17.25497960 H 20.26683987 21.87719416 -15.17437415 76 Lattice="58.45866012 0.0 0.0 0.0 58.45866012 0.0 0.0 0.0 58.45866012" Properties=species:S:1:pos:R:3 dft_energy_ryd=-517.41027897 molecule_idx=1328 crystal_idx=1150 pbc="F F F" H 18.45080769 27.92390077 22.40220613 H 18.52245904 28.90987712 20.92258133 C 19.12899352 28.34254203 21.64281526 H 19.58913265 27.49762763 21.10746128 H 19.73072883 30.07080758 22.81263614 C 20.20426251 29.21934587 22.29537980 H 20.41851399 28.00230003 24.07148378 H 20.85387095 29.65333889 21.51699230 C 21.06828057 28.44272386 23.29531032 H 21.54635916 27.59233300 22.77757604 H 21.66997526 30.12888306 24.51328361 C 22.14898159 29.29934993 23.96431928 H 22.41124579 28.04499724 25.70925261 H 22.77820308 29.76620870 23.18694740 C 23.03685297 28.49597159 24.92000548 H 23.48941417 27.65363135 24.36810944 H 23.71106279 30.15549586 26.14188968 C 24.15412494 29.32380863 25.56738834 H 24.44450009 28.02046640 27.28125704 H 24.76937456 29.78321710 24.77494739 C 25.04631878 28.46956109 26.47538932 H 25.47144018 27.63848062 25.89005412 H 25.83902591 30.06153872 27.74982642 C 26.19771539 29.25275287 27.08723002 H 26.82177731 29.70873886 26.29800252 O 26.98478756 28.31929238 27.85495080 H 27.12450109 26.52614584 29.61140627 H 27.22274216 24.50553179 30.83467669 H 28.07103574 30.84512438 27.73535617 C 28.09252145 28.81797795 28.52225752 C 28.22326638 26.50055847 29.47466950 C 28.31821535 24.48677872 30.67929084 H 28.40784544 25.94632383 28.53028795 H 28.53434556 23.89590981 29.76904059 C 28.56241126 30.13053795 28.39096522 C 28.75484177 27.90492921 29.36242946 H 28.80265044 24.01881390 31.54503601 O 28.84084905 25.81127966 30.56763705 O 29.61275510 32.64232808 27.88597401 H 29.65095551 34.43479454 26.90857411 C 29.69880388 30.54865752 29.09119856 C 29.89121913 28.32304920 30.06261437 H 29.91925837 34.55770679 28.68457694 H 30.04575853 32.50728854 29.92332507 C 30.13537828 33.96685323 27.77434660 C 30.23032878 31.95304736 28.97896797 C 30.36110132 29.63556674 29.93131898 H 30.38257863 27.60847383 30.71825786 H 31.23085707 33.94807616 27.61892750 H 31.32909822 31.92746466 28.84219712 O 31.46881222 30.13431478 30.59864492 H 31.63183620 28.74487800 32.15559279 C 32.25591040 29.20086807 31.36633926 H 32.61457962 28.39206635 30.70377052 H 32.98216011 30.81513493 32.56355847 C 33.40729580 29.98409346 31.97820688 H 33.68422889 28.67038965 33.67865014 H 34.00911311 30.43315254 31.17234387 C 34.29949328 29.12977261 32.88619162 H 34.74254935 28.29809863 32.31170454 H 34.96417410 30.79998351 34.08550138 C 35.41673389 29.95763014 33.53364246 H 35.67539851 28.68740025 35.26665684 H 36.04234158 30.40861129 32.74436240 C 36.30461533 29.15424272 34.48927039 H 36.78362685 28.32472677 33.94030936 H 36.90725216 30.86127534 35.67603072 C 37.38532376 30.01087442 35.15830876 H 37.59972801 28.80026319 36.93662628 H 38.03509342 30.45130455 34.38211806 C 38.24931066 29.23424566 36.15824438 H 38.72287520 28.38279885 35.64096985 H 38.86447244 30.95597983 37.34614237 C 39.32462679 30.11107222 36.81079854 H 39.93115151 29.54373150 37.53102211 H 40.00279783 30.52971031 36.05139385 40 Lattice="33.9169572 0.0 0.0 0.0 33.9169572 0.0 0.0 0.0 33.9169572" Properties=species:S:1:pos:R:3 dft_energy_ryd=-210.63744574 molecule_idx=1329 crystal_idx=1151 pbc="F F F" H 13.59289639 16.94681150 -18.21730453 H 13.76863753 15.59490508 -17.07645959 H 14.14158719 18.97082019 -17.15829107 C 14.25045157 16.11587879 -17.92070778 H 14.29386477 15.40991807 -18.76557068 H 14.30916149 18.54392871 -15.44394942 C 14.86799789 18.84840002 -16.34248323 H 15.19140966 19.12250365 -19.17437841 H 15.31009043 19.83686070 -16.14175555 C 15.62078733 16.61119123 -17.55097581 C 15.93351387 17.84121272 -16.69926542 H 16.16390755 17.98590220 -13.77740651 C 16.22318169 18.74287330 -19.22048552 H 16.27954463 13.66600327 -17.38030475 H 16.36751495 18.29233844 -20.21539454 C 16.48397029 17.75236588 -18.12091291 H 16.73187902 14.35956185 -18.95280949 H 16.82685082 14.61037992 -14.39838626 C 16.89417511 15.74612346 -17.30285559 H 16.89789759 19.61173560 -19.14397527 C 16.97912299 14.35490073 -17.88011839 C 17.05059843 17.49960084 -15.69621942 C 17.09322946 18.16153711 -14.34110845 H 17.22906856 19.25065926 -14.43286271 C 17.47486899 16.04399568 -15.88624295 C 17.75631721 15.05404289 -14.79140736 C 17.78067458 16.91794371 -17.88929282 H 17.92492159 17.77485597 -13.73558090 H 17.99319663 13.94191184 -17.76853311 H 18.17289256 16.33703781 -19.93276234 H 18.27824165 15.53334893 -13.94962577 C 18.33861493 17.18363585 -16.45662940 H 18.39389518 14.23042736 -15.15030588 C 18.72343752 16.67782902 -19.04242736 H 19.26180188 17.59924432 -19.31652809 H 19.47446213 15.91247862 -18.79419040 C 19.71707597 17.64692321 -16.07337211 H 19.81162790 17.73456920 -14.98031545 H 19.94792701 18.63488947 -16.50366820 H 20.49211420 16.94386285 -16.41854576 21 Lattice="26.509109759999998 0.0 0.0 0.0 26.509109759999998 0.0 0.0 0.0 26.509109759999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-291.77129126 molecule_idx=1330 crystal_idx=1152 pbc="F F F" H 10.96040853 11.90635351 -11.58611802 O 10.74609744 12.18848276 -12.50545079 H 11.38256808 14.14332915 -12.78801828 H 11.44102502 13.06280547 -14.98084311 C 11.77249792 13.10421869 -12.84637974 C 12.28077601 12.90993358 -14.27444262 O 12.70336400 12.52727324 -10.69328532 H 12.93548207 14.97488915 -14.36151339 C 12.91484298 13.01843075 -11.82258515 O 12.81936979 11.59096053 -14.41279162 H 13.24981181 14.20382118 -16.46997172 C 13.36727065 13.97026814 -14.51588643 H 13.31480216 11.58512812 -15.25574857 O 13.91561596 13.85677832 -15.84837954 N 14.12045984 13.54967804 -12.18140619 C 14.55207494 13.74843504 -13.57101137 H 14.84960013 12.78516368 -10.52469041 H 15.11484758 12.86073755 -13.89920241 H 15.22595220 14.61524863 -13.60866471 N 15.21377561 13.38310303 -11.28099166 H 15.40408053 14.29968477 -10.85734226 23 Lattice="35.05410216 0.0 0.0 0.0 35.05410216 0.0 0.0 0.0 35.05410216" Properties=species:S:1:pos:R:3 dft_energy_ryd=-302.44796328 molecule_idx=1331 crystal_idx=1153 pbc="F F F" H 15.04323366 15.82261259 -15.30828595 C 15.81372335 16.18939101 -15.99118679 N 15.91375625 17.52777942 -16.09721652 S 15.91910133 20.51262480 -16.03107899 H 16.25037735 22.91495867 -16.37873958 N 16.54289610 15.24392282 -16.62334976 C 16.58402774 21.93828911 -16.71921317 C 16.84246871 18.06382183 -16.93557506 C 16.92069413 19.50514791 -17.03724033 C 17.45569022 15.79946973 -17.43243299 C 17.53210239 21.66218063 -17.68733533 H 17.55643330 13.22450093 -18.34551833 C 17.67850184 17.17898013 -17.65405761 C 17.72825540 20.27170033 -17.87003353 H 18.06516202 22.43201379 -18.24159731 N 18.37485134 15.14184846 -18.22805553 H 18.42376159 19.81507212 -18.57178911 C 18.54571064 13.69657788 -18.30696693 N 18.71479363 17.36419655 -18.56311871 C 19.09572207 16.13305892 -18.86984877 H 19.07718266 13.32082619 -17.42148150 H 19.11279773 13.44986681 -19.21210272 H 19.89622530 15.87862807 -19.56124425 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1332 crystal_idx=1154 pbc="F F F" H 4.22485426 5.15118986 -4.90906105 O 5.04136827 4.92356958 -5.38763524 H 5.73377745 4.92524058 -4.70330372 22 Lattice="28.40618592 0.0 0.0 0.0 28.40618592 0.0 0.0 0.0 28.40618592" Properties=species:S:1:pos:R:3 dft_energy_ryd=-276.41458462 molecule_idx=1333 crystal_idx=1154 pbc="F F F" H 12.34177174 12.03199382 -15.61134064 H 12.83081138 13.18428905 -16.89890577 C 13.17830169 12.59768432 -16.04410767 O 13.38683760 15.28953173 -16.52530094 H 13.59321101 17.70962183 -14.02428420 N 13.71612672 13.53496137 -15.05533508 C 13.77213209 14.90211722 -15.41161946 H 13.93530871 11.05064788 -14.28427092 H 13.96121438 11.90117956 -16.38335370 H 14.00584978 17.35331242 -15.74034691 N 13.96582016 11.73579594 -13.53863855 C 14.16760910 13.06489763 -13.82946361 N 14.26930830 15.75131021 -14.42913539 C 14.29264495 17.19679610 -14.69778793 H 14.37507901 11.44665995 -12.65180692 C 14.74912529 13.91822561 -12.91482820 C 14.77846756 15.33267967 -13.16388323 N 15.23512945 13.38092299 -11.67633851 O 15.20033765 16.18475701 -12.35576708 H 15.29851279 17.58513725 -14.49976021 H 16.23904105 13.18067368 -11.74617427 H 15.14868594 14.10813121 -10.95887715 11 Lattice="19.3591944 0.0 0.0 0.0 19.3591944 0.0 0.0 0.0 19.3591944" Properties=species:S:1:pos:R:3 dft_energy_ryd=-200.86386823 molecule_idx=1334 crystal_idx=1155 pbc="F F F" S 7.59891043 7.40123567 -8.90549765 H 7.87457199 9.59372508 -10.68411210 N 8.66474219 9.60373490 -10.04259162 C 8.75644068 8.54505956 -9.17719318 H 9.73206954 11.30351138 -10.70833840 C 9.92050041 10.26497462 -10.40298232 S 10.34154730 8.57965881 -8.38453852 H 10.41520679 9.72575668 -11.23083443 H 10.51985187 11.00178842 -8.42904772 C 10.77789274 10.19896265 -9.13297203 H 11.85071228 10.23403842 -9.35433826 17 Lattice="24.8226552 0.0 0.0 0.0 24.8226552 0.0 0.0 0.0 24.8226552" Properties=species:S:1:pos:R:3 dft_energy_ryd=-207.14150307 molecule_idx=1335 crystal_idx=1156 pbc="F F F" H 10.69315673 14.55840313 -13.71410444 H 10.90194240 14.51151958 -11.14318922 C 11.75443845 14.26038965 -13.73089645 C 11.89020445 14.02973817 -11.18864168 H 11.96047503 13.33474080 -10.34310540 H 11.96385264 13.72895701 -14.66671624 C 12.07600536 13.39673192 -12.54398546 H 12.34553838 15.19061542 -13.70468263 N 12.48519048 12.18975909 -12.78920214 H 12.63711162 14.82566267 -11.03777649 N 12.80803028 11.35603039 -11.76060808 H 12.79650169 11.63517026 -10.77760758 H 13.01326191 10.36987168 -14.01941161 N 13.22067142 9.68256758 -13.29800461 C 13.21165880 10.05527450 -11.99413236 S 13.63278234 9.06670880 -10.71308120 H 13.55650782 8.75518920 -13.52218426 15 Lattice="25.57787652 0.0 0.0 0.0 25.57787652 0.0 0.0 0.0 25.57787652" Properties=species:S:1:pos:R:3 dft_energy_ryd=-203.72886429 molecule_idx=1336 crystal_idx=1157 pbc="F F F" H 11.10672506 13.60777290 -13.95260214 H 11.30085991 12.96054860 -11.40800887 C 11.90000169 12.87606928 -14.06075606 H 12.21772625 12.46326509 -16.21439539 H 12.57797105 11.79846021 -10.97803343 C 12.35179293 12.68526997 -11.58297833 C 12.48092400 12.29444068 -15.17664576 N 12.54076388 12.35149315 -12.97369185 O 13.27737480 13.89784210 -9.76134432 C 13.23579112 13.84978428 -11.13316222 C 13.47778807 11.43607558 -14.65585939 N 13.51932208 11.47346786 -13.31339222 H 13.83641018 14.67117368 -9.52954706 H 14.16111276 10.78436009 -15.19192096 O 13.80776802 14.64230824 -11.85999384 24 Lattice="26.30526192 0.0 0.0 0.0 26.30526192 0.0 0.0 0.0 26.30526192" Properties=species:S:1:pos:R:3 dft_energy_ryd=-160.70687094 molecule_idx=1337 crystal_idx=1158 pbc="F F F" H 10.71188629 14.97662791 -12.34241690 H 11.00930340 14.79875811 -14.74007977 C 11.66549099 14.64067030 -12.75762172 H 11.76552959 12.46571353 -10.85378247 C 11.84318390 14.53782221 -14.08296733 H 12.20959257 12.05162074 -14.31543766 O 12.42901505 15.01017172 -10.53014012 C 12.62524335 12.76038229 -11.46277552 C 12.70287140 14.24538529 -11.73465195 C 13.09269914 14.00193974 -14.73893554 H 13.24233934 10.77694565 -11.68129931 H 12.93687311 12.16113495 -15.91991975 H 13.21174887 14.45340340 -15.73421391 C 13.07646903 12.44489070 -14.86614001 C 13.46266887 11.81996252 -11.93063223 H 13.05064502 14.69506601 -9.84839836 H 13.70691813 14.50517598 -12.11108815 H 13.97239358 14.30826284 -14.15209168 H 14.21806490 10.66238916 -14.46387778 C 14.34048049 11.74942581 -14.32974664 C 14.64543655 12.04573420 -12.83636050 H 15.01079238 13.07789430 -12.73843619 H 15.21935310 12.04375251 -14.92663366 H 15.47386909 11.38973826 -12.52522083 39 Lattice="39.8212416 0.0 0.0 0.0 39.8212416 0.0 0.0 0.0 39.8212416" Properties=species:S:1:pos:R:3 dft_energy_ryd=-553.173779 molecule_idx=1338 crystal_idx=1159 pbc="F F F" H 16.88285989 19.59346420 -17.65768516 O 16.74047635 18.63147220 -17.60240001 H 16.78221584 22.95836405 -20.96146630 H 16.82410841 24.69278733 -21.44940607 C 17.32995570 23.72379612 -21.52587675 H 17.41200904 23.42829934 -22.58342063 H 17.77372910 16.99945983 -16.91935821 C 17.99598262 18.01176134 -17.28131028 O 18.13135754 21.42930434 -19.86372315 H 18.21607064 20.55777754 -19.39911358 H 18.38828500 17.37446096 -19.31071204 H 18.52356165 18.56261170 -16.48291422 O 18.65656623 23.93961976 -20.97073457 C 18.91709284 17.88704363 -18.48682077 O 19.26671825 19.23462999 -18.90780738 C 19.31837976 21.62585070 -20.52724112 C 19.54226668 22.89898477 -21.10157674 H 20.67841619 15.26988130 -17.79905564 H 19.57295816 18.58864391 -20.86625040 O 19.84369712 15.77944126 -17.81581460 C 20.08386372 19.22023078 -20.10972315 C 20.20502978 17.12672668 -18.14120379 C 20.29339357 20.61525213 -20.63346047 H 20.67674329 17.62538003 -17.26805581 C 20.76075009 23.14427557 -21.77562069 O 20.93315055 24.40042149 -22.31044250 H 20.79483756 16.57017311 -20.14514773 C 21.21218685 17.14998411 -19.30694262 C 21.43631878 18.58943711 -19.75972941 C 21.49218156 20.87983899 -21.32447907 C 21.72317617 22.14030467 -21.89030049 H 21.81166955 24.42997714 -22.73403500 H 21.88488005 19.18449537 -18.94153135 O 22.33355961 18.60326132 -20.89599412 C 22.50288706 19.81445037 -21.56533230 O 22.40752048 16.44605271 -18.92660414 H 22.64999217 22.30713012 -22.44144087 H 22.93975979 17.03445071 -18.35752524 O 23.44287377 19.91198466 -22.34122500 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1339 crystal_idx=1159 pbc="F F F" O 4.60720179 5.01854195 -4.94361042 H 5.12790890 4.26188839 -5.26622843 H 5.26488930 5.71956966 -4.79016116 84 Lattice="41.95942128 0.0 0.0 0.0 41.95942128 0.0 0.0 0.0 41.95942128" Properties=species:S:1:pos:R:3 dft_energy_ryd=-1220.51918873 molecule_idx=1340 crystal_idx=1160 pbc="F F F" H 15.84991054 19.57275414 15.14012784 H 16.03146086 21.27571059 15.61278047 H 16.00110665 19.76598097 17.64206215 C 16.53356190 20.29696092 15.60383346 H 16.62433765 26.17937788 18.97864698 H 16.78142738 25.91097546 21.49071753 C 16.90827466 19.85997088 17.02710098 H 16.96675533 23.83872289 19.94880449 O 17.21215634 21.44178993 20.17402262 H 17.42892000 20.38065808 14.97153522 H 17.40146948 18.87873446 17.02014898 H 17.42891191 27.58218376 19.72164215 H 17.44952422 21.90884229 17.61094606 C 17.51812485 26.50410022 19.53198947 C 17.65510533 25.72780423 20.84598024 H 17.65540793 23.65930110 21.58662014 C 17.72335154 24.21396171 20.64658525 C 17.85574818 20.89317800 17.64249820 O 17.95587013 19.11292285 19.64070259 S 18.08270959 20.55039016 19.40871118 H 18.39313699 26.34478048 18.88652321 H 18.53774553 26.05689975 21.41034718 H 18.65200719 14.90187018 18.03273848 H 18.84574253 20.88161422 17.17650893 H 18.95768426 17.30825225 19.03618498 O 19.05924867 23.30741261 18.50231588 S 19.30010099 23.71466034 19.88494256 O 19.48389895 24.06824622 22.92029706 C 19.74136592 14.77011657 18.10553394 C 19.79229341 20.94657696 20.05891625 H 19.96106451 14.29985572 19.07486911 C 20.00523524 22.18538031 20.69500040 C 20.02064544 17.05776384 19.09529123 H 20.05595077 14.08057693 17.30997493 H 20.25562136 16.56801155 16.99371364 H 20.26721644 16.67430464 20.08936901 O 20.32106054 24.73434821 20.11627375 O 20.36148323 19.29613072 17.72071784 C 20.47259235 16.11331517 17.97105963 C 20.68490579 19.88040440 20.27739155 S 20.90443069 18.61892335 18.89720315 S 20.89789895 23.70109941 22.91608336 H 21.02739969 25.66716042 25.10278490 C 21.02897104 22.31966775 21.65487087 H 21.09867816 27.18010964 24.17060984 H 21.16046579 25.83999819 22.00836311 O 21.22450129 17.46367675 21.78475277 O 21.43574595 23.10921045 24.13953490 H 21.55995098 15.96352295 18.02843010 C 21.68778110 19.99923769 21.26258989 C 21.70908887 26.40156655 24.65191153 C 21.90535978 21.23954275 21.90075594 C 21.89392267 25.14715366 22.43418501 H 22.28382983 26.87390416 25.45971330 S 22.28577239 18.42171596 22.09068467 O 22.34091873 18.34743329 18.93005659 O 22.47077934 18.80219289 23.48925077 H 22.56685443 24.79802502 21.64572248 C 22.63915318 25.73422201 23.63239669 H 23.15691216 22.09475087 24.83334499 H 23.24544962 24.94795919 24.10213423 H 23.25229815 15.71144298 21.83920888 H 23.34183573 26.47308614 23.21642503 H 23.41227801 20.33558389 24.56693464 S 23.62163319 21.59241522 22.58160057 H 23.74869816 17.70660997 20.37912747 C 23.79023447 21.34045165 24.35793191 O 23.83814721 23.00787192 22.29126799 C 23.84439445 17.76445835 21.46760578 H 24.05949694 16.49007545 23.21026621 C 24.07138458 16.39030410 22.11523809 O 24.46699415 20.62010333 21.89115737 H 24.61018582 18.49469538 21.74400478 H 24.85385610 22.11129345 26.78239772 H 25.07328985 20.35849712 26.58300956 C 25.27242250 21.49200401 24.72822457 C 25.41977081 15.82134066 21.65219111 C 25.43063760 21.34254914 26.24778395 H 25.44402058 15.70702655 20.55905231 H 25.59636119 14.83556538 22.10417617 H 25.64068937 22.47558400 24.40306648 H 25.86430680 20.72994146 24.20219359 H 26.24850973 16.48375568 21.94143645 H 26.48474313 21.44261696 26.54008212 45 Lattice="50.910627600000005 0.0 0.0 0.0 50.910627600000005 0.0 0.0 0.0 50.910627600000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-452.73656771 molecule_idx=1341 crystal_idx=1161 pbc="F F F" H 21.26090208 24.71246479 27.31175569 H 21.63272610 23.13313810 26.56856240 C 22.03483225 24.13235584 26.79304210 H 22.24440890 24.61596314 25.82679501 H 22.35317757 24.86254871 29.38120548 H 23.10010960 27.59929383 22.34398406 C 23.28107551 24.46546064 28.96235750 C 23.28379126 24.03504029 27.63360709 H 23.29063940 26.01509613 23.13890841 H 23.47145753 27.49431231 24.08837186 C 23.67011493 27.04805772 23.10232477 H 23.66934472 24.28023194 31.78476930 S 23.93760038 21.61905855 25.19163484 H 24.06340776 25.92355472 31.25891522 C 24.38721154 24.87353812 31.19779689 C 24.43044904 24.40562635 29.76363679 C 24.49056558 23.54035299 27.09026563 C 24.51021781 23.07709938 25.68499602 H 24.91481604 28.27045428 21.02207340 C 25.14607041 27.07537693 22.79288498 S 25.18547544 24.07097636 24.38448981 S 25.45925095 26.49356952 26.31517020 H 25.37228387 24.78942143 31.67561017 C 25.58622287 25.73637029 24.87375097 C 25.60775663 23.90213573 29.19850005 C 25.62839553 27.76067441 21.67400434 C 25.66639100 23.47745952 27.86525597 C 26.07612125 26.42490790 23.63834684 H 26.51324295 23.84583891 29.80739717 H 26.82671294 22.09237042 26.66354356 H 26.92127950 28.32596722 19.26667413 C 26.96789735 22.99472945 27.27551567 C 26.99657726 27.81219665 21.36983355 H 27.35466647 29.67253685 20.33141077 H 27.40639140 23.76789171 26.62310771 C 27.45647600 26.44194506 23.34692475 C 27.48573549 28.59052532 20.17296845 H 27.69649474 22.77140359 28.06544325 C 27.88992852 27.13957964 22.21112856 H 28.08600411 24.79451994 24.61445518 C 28.45752313 25.76343439 24.25029525 H 28.55138469 28.40498910 19.98506882 H 28.66036454 26.38387660 25.13744844 H 28.95808199 27.15760138 21.98135708 H 29.40699886 25.59663002 23.72498788 27 Lattice="38.30365476 0.0 0.0 0.0 38.30365476 0.0 0.0 0.0 38.30365476" Properties=species:S:1:pos:R:3 dft_energy_ryd=-320.66349356 molecule_idx=1342 crystal_idx=1162 pbc="F F F" O 15.64527081 20.02384951 -20.10362356 O 15.72364174 18.50670910 -18.10141908 S 16.43800522 19.25801581 -19.13815736 H 17.09162943 16.33496683 -20.43598560 H 17.20570437 21.89799516 -17.41653847 C 18.00280148 18.68911297 -19.61611946 C 18.04850960 19.78914991 -18.79260357 C 18.13244071 16.49594279 -20.71789483 C 18.28442239 21.75815146 -17.34106279 H 18.35355880 14.58262706 -21.68105110 H 18.59440299 23.44658080 -16.04009943 C 18.76119004 17.70406479 -20.34857253 C 18.84380083 15.51900333 -21.41343306 C 18.88497347 20.68723986 -18.03610140 C 19.06531366 22.61764557 -16.56926591 C 20.10896697 17.92172130 -20.70696297 C 20.18170990 15.74161925 -21.76429719 C 20.27993125 20.49147678 -17.93983964 C 20.44771324 22.41150044 -16.47065203 H 20.59070489 18.86467777 -20.44961278 H 20.73457014 14.97773629 -22.31127477 H 20.74482562 19.65880930 -18.46650696 C 20.80970705 16.94535505 -21.41466183 C 21.05161166 21.34644317 -17.15420193 H 21.05419853 23.08122606 -15.86094098 H 21.84883736 17.12057848 -21.69533598 H 22.12661760 21.18286103 -17.06884463 22 Lattice="23.89951872 0.0 0.0 0.0 23.89951872 0.0 0.0 0.0 23.89951872" Properties=species:S:1:pos:R:3 dft_energy_ryd=-249.17865993 molecule_idx=1343 crystal_idx=1163 pbc="F F F" O 9.59858824 13.50558508 -12.32920107 O 9.56949449 11.22696450 -10.60815835 H 9.72043400 10.85418644 -9.72093339 H 9.88226173 14.11872816 -11.62539412 H 10.15576861 11.72917481 -13.11305622 C 10.58562525 12.46258819 -12.41134102 C 10.82637060 11.76003657 -11.07082090 H 11.21012293 12.51196368 -10.35281718 H 11.44412916 9.88307166 -11.91676604 H 11.74322500 13.50617149 -13.91512765 C 11.86953712 10.64075705 -11.23855618 C 11.91917965 12.99605378 -12.95985277 H 12.05552659 10.15709142 -10.26699480 H 12.32253608 13.73790566 -12.24947909 H 12.62134904 11.16565147 -13.89553566 C 12.96766971 11.89008531 -13.14154146 C 13.19600032 11.14220643 -11.81475456 O 13.81210112 12.06381226 -10.86310065 H 13.87757561 10.29602431 -11.99597013 O 14.20758630 12.40662093 -13.65901808 H 14.54080989 13.01843196 -12.97288596 H 14.73535475 11.78813498 -10.73994094 23 Lattice="30.154027680000002 0.0 0.0 0.0 30.154027680000002 0.0 0.0 0.0 30.154027680000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-317.68927797 molecule_idx=1344 crystal_idx=1164 pbc="F F F" H 13.20819194 12.79870404 -14.74278251 H 13.65797040 14.94833233 -16.06514468 H 14.63513493 12.32259710 -12.91209294 C 14.27676090 12.52193379 -14.81512268 H 14.80953911 14.48263196 -18.09700571 H 14.42298295 11.90626504 -15.71105106 C 14.71954419 14.64935548 -16.15406977 O 14.68612334 11.73221599 -13.68790668 O 14.84332162 14.55934154 -13.73048549 H 14.97284362 19.39115093 -13.78172693 O 14.93562656 13.87529778 -17.34199975 O 15.21905874 16.74922939 -17.27406992 C 15.10136499 13.79647552 -14.93651879 O 15.20457474 18.46642445 -13.57398486 N 15.24536026 17.87231623 -14.85542171 C 15.50077368 16.61186886 -14.82765145 H 15.39890914 16.23663757 -12.69915770 C 15.58840209 15.92177501 -16.16843014 H 15.06211213 17.64487778 -16.90354425 C 15.68853922 15.72209568 -13.62154100 H 16.17782620 13.53802016 -14.98606452 H 16.63678021 15.58368091 -16.30629092 H 16.74946119 15.40997463 -13.54913854 19 Lattice="29.041808040000003 0.0 0.0 0.0 29.041808040000003 0.0 0.0 0.0 29.041808040000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-343.57588267 molecule_idx=1345 crystal_idx=1165 pbc="F F F" N 11.32568402 16.53197657 -15.42291133 N 11.61443284 15.59570542 -16.29556762 N 12.21477083 16.53464135 -14.39078279 N 12.71601628 14.96481502 -15.82898819 H 13.21229378 14.17329187 -16.29184128 C 13.08217371 15.54885852 -14.66316439 H 13.90677443 16.61219460 -12.31426737 C 14.21940453 15.19825944 -13.85805235 N 14.48581508 15.85573788 -12.67523134 N 14.73654917 13.07998894 -16.13201335 C 15.25532346 14.27098058 -13.98674938 N 15.38615992 12.11336584 -16.84592759 C 15.63259107 15.32388821 -12.14482835 C 15.49057964 13.32767173 -15.04987071 H 16.05407245 15.66763513 -11.20520454 N 16.12688463 14.36251446 -12.91293167 N 16.49133965 11.76090541 -16.25367590 N 16.57069677 12.51307055 -15.12488313 H 17.35176018 12.43782102 -14.47643115 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1346 crystal_idx=1165 pbc="F F F" O 4.66196896 5.19271511 -5.08006200 H 5.09227685 5.07865143 -4.21428635 H 5.24575418 4.72863347 -5.70565166 15 Lattice="23.23299132 0.0 0.0 0.0 23.23299132 0.0 0.0 0.0 23.23299132" Properties=species:S:1:pos:R:3 dft_energy_ryd=-256.26558913 molecule_idx=1347 crystal_idx=1166 pbc="F F F" H 9.61656867 12.69043871 -12.04242808 H 9.88239389 10.39642641 -12.71239192 O 10.00203434 12.49384994 -12.91512754 H 10.39548023 11.91191426 -10.24741520 C 10.62173599 11.20478222 -12.86490254 H 11.06853968 11.06167176 -13.85931445 H 10.82888387 10.19149738 -9.98611429 C 11.19424307 11.15990607 -10.34848762 C 11.71399170 11.06147105 -11.79378908 H 12.18009260 10.06518297 -11.93083936 S 12.64000337 11.70497056 -9.36151724 N 12.73149967 12.10708706 -11.89703555 H 13.10875570 12.39884875 -12.79657482 C 13.43415425 12.43221488 -10.77444437 S 14.80634271 13.34445777 -10.69433783 31 Lattice="40.72823748 0.0 0.0 0.0 40.72823748 0.0 0.0 0.0 40.72823748" Properties=species:S:1:pos:R:3 dft_energy_ryd=-326.62779885 molecule_idx=1348 crystal_idx=1167 pbc="F F F" H 17.70647215 24.81869889 -19.37145059 S 17.91638547 23.99738878 -18.31502122 H 17.91949656 21.23929599 -16.83898699 C 18.86082651 22.80207072 -19.24532565 C 18.98029794 21.51206761 -16.98198659 H 19.15583980 22.42456036 -16.39247942 C 19.28860048 21.70139392 -18.46151673 S 19.14588014 23.04846610 -20.89256086 H 19.50041363 19.74665548 -15.74502056 H 19.45396567 18.73447279 -17.96641157 H 19.72244747 17.86312558 -22.67888117 C 19.92020836 20.36129995 -16.55118137 C 19.97144422 20.57215658 -18.93689843 H 20.12942931 18.04002762 -25.13031909 H 20.12358861 21.12656267 -20.86671833 H 20.41534390 18.26158144 -20.44812385 C 20.18337498 19.55472166 -17.84170426 N 20.36142154 20.35947559 -20.19971222 C 20.51739124 18.50893117 -23.05631610 C 20.74452158 18.61031010 -24.43336511 H 20.86984586 20.78393110 -16.19438130 C 21.03875490 19.14492946 -20.66476295 C 21.30463990 19.23167741 -22.15005980 H 21.18142475 19.09325290 -17.87679771 C 21.75953801 19.44395693 -24.91411032 H 21.98770829 19.02294309 -20.11403620 H 21.93680383 19.52553159 -25.98682373 C 22.32046072 20.06662496 -22.63980915 C 22.54591105 20.17509985 -24.01510654 H 22.93255092 20.63685100 -21.93874554 H 23.33881796 20.82574455 -24.38519236 25 Lattice="34.10646372 0.0 0.0 0.0 34.10646372 0.0 0.0 0.0 34.10646372" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.79425841 molecule_idx=1349 crystal_idx=1168 pbc="F F F" H 12.60972047 16.09138045 -16.31383257 H 13.31024145 17.83475096 -14.67513373 C 13.66867709 16.29590422 -16.15524254 C 14.05972340 17.27706103 -15.23617541 H 14.31513223 14.84112743 -17.62191224 C 14.62370976 15.58830086 -16.88913250 C 15.42144623 17.52413648 -15.03319065 H 15.73795382 18.26721769 -14.30026878 C 15.99306995 15.84607084 -16.69800986 C 16.38585839 16.80697227 -15.74634161 H 16.75056988 14.12337520 -17.62442923 N 16.94844176 15.10250207 -17.43375732 H 17.52346773 17.49104447 -17.74355122 H 17.44611787 16.96274280 -15.55085278 C 18.09590653 15.55140805 -18.07411641 N 18.28936443 16.89986656 -18.06421579 H 18.47078856 18.87546265 -16.41344620 H 19.14971106 17.68631394 -19.82989247 C 19.17973333 19.43062225 -17.03114087 S 19.12111742 14.44806804 -18.81068287 C 19.37775431 17.57514399 -18.75239253 H 19.47034884 20.42096457 -16.68132693 C 19.68532638 18.92220385 -18.16053957 H 20.39783726 19.51402579 -18.74198683 H 20.26212886 16.91748055 -18.71257610 14 Lattice="22.2062904 0.0 0.0 0.0 22.2062904 0.0 0.0 0.0 22.2062904" Properties=species:S:1:pos:R:3 dft_energy_ryd=-220.30199195 molecule_idx=1350 crystal_idx=1169 pbc="F F F" H 8.18666798 12.48252870 -10.45868565 H 8.70432173 13.03513703 -11.94714453 N 8.99827023 12.80405943 -10.99174600 N 9.49914041 10.44082157 -11.05356557 N 9.90828020 11.75744048 -11.03090851 C 10.63003389 9.76930929 -11.06900663 H 10.70205685 8.68678631 -11.06132851 C 11.28278516 11.92535424 -11.05337964 N 11.72385526 10.59685794 -11.08512184 S 12.20327092 13.30367602 -11.07503633 C 13.12632564 10.21417511 -11.13198632 H 13.19545164 9.17053534 -11.45842755 H 13.59250541 10.33232378 -10.14432737 H 13.64431399 10.87827406 -11.83661484 15 Lattice="23.25299508 0.0 0.0 0.0 23.25299508 0.0 0.0 0.0 23.25299508" Properties=species:S:1:pos:R:3 dft_energy_ryd=-251.98890898 molecule_idx=1351 crystal_idx=1170 pbc="F F F" O 9.95440152 13.32864523 -13.83962054 H 9.90497866 13.56490439 -10.79083778 O 9.58819172 13.83439238 -11.68355571 C 10.19571956 13.09406131 -12.67250681 C 11.12731316 11.97325176 -12.22677953 N 11.07772728 10.88957516 -13.02926770 C 11.82838780 9.82232910 -12.72911416 H 11.74560193 8.96868386 -13.40621234 C 11.98122650 12.03222945 -11.09683385 S 12.12268534 13.50218243 -10.09943721 C 12.67464011 9.77543782 -11.61327397 C 12.75881771 10.89866874 -10.79937597 H 13.25787415 8.88176386 -11.39041639 H 12.72125538 12.88985855 -9.04980007 H 13.42113573 10.90397252 -9.93292449 22 Lattice="24.76851804 0.0 0.0 0.0 24.76851804 0.0 0.0 0.0 24.76851804" Properties=species:S:1:pos:R:3 dft_energy_ryd=-354.62381618 molecule_idx=1352 crystal_idx=1171 pbc="F F F" H 10.05434883 12.99644619 -12.92926348 H 10.44915504 14.70462055 -12.47948144 C 10.82032307 13.67376588 -12.53820983 O 11.01397554 14.52019436 -9.95947173 S 11.13722034 13.24427571 -10.74474514 O 11.28451049 10.75032815 -12.37653480 H 11.39287860 10.35065584 -11.48786777 H 11.58347139 11.92417985 -14.52897374 C 12.15738029 13.59801626 -13.29349090 H 12.22872903 14.34832098 -14.09187466 C 12.44057167 12.21205991 -13.89400635 C 12.60256270 11.13673985 -12.79566848 C 12.98358000 13.09311618 -11.21656383 H 13.13163914 10.26376873 -13.22860272 O 13.18415653 13.95220177 -12.33055064 O 13.21194692 10.80858503 -10.44572380 C 13.41161927 11.67019055 -11.59277399 H 13.53479607 13.48093828 -10.35012001 O 13.64460890 12.33198940 -14.67458294 H 13.75889859 11.50124762 -15.17166850 H 13.92681169 10.14794078 -10.43208590 H 14.47707707 11.72067932 -11.86800037 21 Lattice="30.4419654 0.0 0.0 0.0 30.4419654 0.0 0.0 0.0 30.4419654" Properties=species:S:1:pos:R:3 dft_energy_ryd=-378.38272184 molecule_idx=1353 crystal_idx=1172 pbc="F F F" H 11.72323152 13.78045619 -16.18313879 C 12.71142867 14.17596248 -15.94727227 H 12.77154461 15.44522198 -17.71652088 H 12.92267246 13.00398508 -14.15541802 C 13.30236277 15.12292082 -16.82005563 C 13.37783177 13.74408318 -14.81468401 C 14.55153628 15.64113264 -16.52623582 O 14.49440598 18.10464713 -17.61599556 C 14.66398845 14.25184448 -14.48638884 H 14.95738473 13.09358040 -12.67720915 C 15.25136996 15.23209039 -15.35389980 S 15.29907714 16.84794831 -17.65909233 C 15.39703298 13.84140251 -13.33909992 C 16.51190998 15.77162593 -15.01160297 C 16.64306296 14.37668859 -13.05822929 O 17.01219669 18.34119329 -15.52251785 S 17.08741221 17.02557034 -16.15115651 H 17.19451578 14.04400075 -12.17933355 C 17.21430116 15.36807598 -13.89419152 H 18.18694954 15.80251009 -13.66327690 O 18.31084894 16.57012394 -16.80974497 16 Lattice="24.2116938 0.0 0.0 0.0 24.2116938 0.0 0.0 0.0 24.2116938" Properties=species:S:1:pos:R:3 dft_energy_ryd=-302.58390311 molecule_idx=1354 crystal_idx=1173 pbc="F F F" H 9.63112343 12.63183765 -9.72596458 H 10.56080594 10.90538634 -13.32753376 O 10.35577082 12.91205345 -10.32606700 O 9.48061480 11.20093411 -11.56414881 H 11.37794290 13.43698676 -12.70410768 O 12.85111173 10.87092680 -11.07782426 C 10.31232502 12.08535958 -11.40691952 C 11.42390005 12.37359013 -12.41094857 C 12.80588111 12.13170907 -11.72583885 O 11.25963801 11.55584999 -13.55755137 C 13.90408205 12.21491590 -12.78179641 H 12.95613372 12.93560510 -10.98430126 H 13.45522950 10.31143609 -11.61325971 O 14.61525128 11.26499535 -13.08104305 O 13.99397802 13.44963992 -13.35082099 H 14.69295294 13.39551500 -14.03861545 10 Lattice="16.39286964 0.0 0.0 0.0 16.39286964 0.0 0.0 0.0 16.39286964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-140.24249981 molecule_idx=1355 crystal_idx=1173 pbc="F F F" O 6.91325515 9.29308250 -7.45600170 O 6.91774917 7.29803603 -6.36411924 C 7.38014008 8.03941624 -7.21556817 H 8.31858604 8.27699481 -10.07706034 H 7.48269611 9.61105693 -8.21810233 H 8.44101710 6.61521429 -8.43264803 C 8.57645292 7.65694728 -8.10771147 N 8.73461185 8.62573722 -9.21266787 H 9.46596632 7.68429607 -7.46215509 H 9.71314026 8.84283363 -9.39758077 12 Lattice="20.026727280000003 0.0 0.0 0.0 20.026727280000003 0.0 0.0 0.0 20.026727280000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-169.64851458 molecule_idx=1356 crystal_idx=1174 pbc="F F F" H 8.65248857 10.16740616 -8.72325395 N 9.21364358 11.17213498 -11.44995745 N 9.47581837 10.61056515 -12.67428451 C 9.66549960 10.43881665 -9.05622084 C 9.71076006 10.32749268 -10.54978501 H 9.81379472 11.49820279 -8.78518269 N 10.11059251 9.47623204 -12.54993338 N 10.26269975 9.28641049 -11.21238569 H 10.72618870 8.47259813 -10.81393641 H 10.30873070 9.24196008 -7.50205119 N 10.61970365 9.49396751 -8.44074637 H 11.54462250 9.91875603 -8.34680518 31 Lattice="31.923884160000004 0.0 0.0 0.0 31.923884160000004 0.0 0.0 0.0 31.923884160000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-270.64335717 molecule_idx=1357 crystal_idx=1175 pbc="F F F" H 12.95765752 16.85779909 -15.27845282 H 13.61734689 16.05160249 -17.41454042 O 13.81783618 13.68193149 -16.54522346 H 13.98241017 19.08624528 -15.07329537 C 14.04411318 16.86473080 -15.42165307 O 14.16522931 16.34514143 -13.05146347 C 14.43898541 16.02033788 -16.68915389 C 14.60302656 18.27390410 -15.44979264 C 14.60590749 14.57316953 -16.23859814 C 14.69361332 16.27221257 -14.15810480 H 15.44258083 17.33116321 -18.06231652 H 15.60052218 13.43125192 -14.74578856 C 15.75205914 16.54005268 -17.36612621 C 15.80602780 14.33692344 -15.32790572 C 15.87613688 18.45651513 -15.82760557 C 16.02462211 15.58175233 -14.40091562 H 16.33787727 19.44479117 -15.81439145 H 16.39348481 15.54831200 -19.25976286 H 16.41245567 15.25214857 -13.42749459 C 16.42914912 15.45401247 -18.17255269 C 16.66525572 17.26223824 -16.32084045 C 17.02852620 14.38468693 -17.63047289 C 17.14420194 16.39451226 -15.12041179 C 17.16345175 14.17328239 -16.13957082 H 17.47799651 13.63417236 -18.28348437 H 17.55525224 13.16589052 -15.95615041 H 17.56837569 17.60413706 -16.84778336 H 17.62314499 17.07450926 -14.39981151 C 18.09414225 15.25196483 -15.52102622 H 18.57707231 14.85891082 -14.61272131 H 18.87905295 15.56921209 -16.22010339 19 Lattice="29.51433072 0.0 0.0 0.0 29.51433072 0.0 0.0 0.0 29.51433072" Properties=species:S:1:pos:R:3 dft_energy_ryd=-277.32276388 molecule_idx=1358 crystal_idx=1176 pbc="F F F" N 11.27495207 13.74296872 -13.31720633 S 11.60523508 12.15824032 -13.50191791 H 11.69844429 16.44784322 -13.40943588 C 12.37329938 14.40598394 -13.75966010 C 12.51454157 15.82798620 -13.77664315 N 13.11074315 12.20153686 -14.13319969 C 13.42750159 13.51284248 -14.22875862 C 13.68167331 16.38388269 -14.25640965 H 13.81356329 17.46592338 -14.28171902 C 14.62794627 14.10660708 -14.71918219 C 14.70492120 15.51430868 -14.71435744 N 15.78907971 13.54698856 -15.22626560 N 15.95844939 15.78869631 -15.23741655 H 16.35625396 16.70986990 -15.38776874 C 16.56831157 14.57912718 -15.52761451 C 17.94233874 14.50418072 -16.10406029 H 18.00693223 15.05339093 -17.05589182 H 18.19684495 13.45469551 -16.28509083 H 18.68693223 14.93289126 -15.41536562 18 Lattice="27.72965664 0.0 0.0 0.0 27.72965664 0.0 0.0 0.0 27.72965664" Properties=species:S:1:pos:R:3 dft_energy_ryd=-214.10907283 molecule_idx=1359 crystal_idx=1177 pbc="F F F" H 11.32990421 16.05599047 -13.14606809 H 11.43568025 15.30727442 -15.54348294 C 12.10424660 15.36695414 -13.48057584 C 12.16234589 14.94856629 -14.81566628 O 12.95980339 15.32849153 -11.25524626 C 13.05140157 14.89185169 -12.57073302 C 13.14783704 14.06344710 -15.24636766 O 13.18230671 13.65917422 -16.56830806 H 13.64119093 14.87432753 -10.72636824 H 13.93672750 13.04351410 -16.65998378 C 14.05585920 14.00078716 -12.98468564 C 14.10099513 13.59128346 -14.32093151 H 14.79756526 13.64511288 -12.26943459 O 15.03752190 12.72101102 -14.85644122 H 15.43597063 11.56529440 -13.15633936 C 15.97072300 12.12967485 -13.93812675 H 16.60512541 12.90252319 -13.47319780 H 16.58994268 11.44986888 -14.53319038 24 Lattice="31.587947999999997 0.0 0.0 0.0 31.587947999999997 0.0 0.0 0.0 31.587947999999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-429.82927432 molecule_idx=1360 crystal_idx=1178 pbc="F F F" O 11.81488577 15.58686278 -15.08672061 N 12.93025994 15.93182306 -14.72129241 O 12.98188183 14.65966946 -17.46834217 O 13.25680659 16.51544344 -13.67974796 C 13.96290704 15.03087418 -16.87436090 N 14.04683640 15.64044954 -15.56979137 O 14.97302331 14.09942161 -19.36841452 N 15.34406233 14.96769147 -17.28925912 C 15.36469225 16.00630060 -15.17855840 H 15.61223979 18.36734039 -15.03631050 N 15.79816046 14.53007013 -18.57492184 C 16.09916077 17.39486398 -15.14715346 H 16.09579910 14.78747644 -13.26914447 C 16.25893457 15.54205589 -16.36328058 C 16.37068380 15.37324086 -14.15051944 C 17.01301270 16.91986643 -16.35729243 O 17.02230952 14.64612910 -18.71781271 C 17.12665997 16.75880298 -14.13193278 H 17.28118616 17.49789697 -17.24561571 C 17.28406630 14.89932729 -15.36180277 H 17.47313396 17.25456356 -13.22096511 H 17.76129442 13.92303027 -15.48278518 C 18.03257971 16.28865501 -15.33066428 H 19.11822868 16.40095002 -15.39611667 9 Lattice="15.392575800000001 0.0 0.0 0.0 15.392575800000001 0.0 0.0 0.0 15.392575800000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-155.88324712 molecule_idx=1361 crystal_idx=1179 pbc="F F F" H 6.25120823 6.17023849 -7.80744546 N 6.73849225 6.76661732 -8.47134162 H 6.87258342 8.29429542 -6.07732775 H 7.06232800 6.26262862 -9.29443187 N 7.61313635 8.27034467 -6.77145459 C 7.70378255 7.60308098 -7.95063713 N 8.72925097 9.06395026 -6.63209186 N 8.84374465 7.95859825 -8.54590857 N 9.43666264 8.86143501 -7.70055021 21 Lattice="30.873792599999998 0.0 0.0 0.0 30.873792599999998 0.0 0.0 0.0 30.873792599999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-306.67280196 molecule_idx=1362 crystal_idx=1180 pbc="F F F" O 13.05934332 17.20568755 -18.90709612 H 13.36631604 18.44650110 -16.73758702 C 13.70267275 16.81630456 -17.92942934 N 13.83725239 17.54230365 -16.74667886 H 14.30899316 15.03980140 -18.75972022 N 14.37625204 15.59097655 -17.90828453 C 14.52868663 17.19729453 -15.55592895 O 14.53947806 17.99319161 -14.60719734 C 15.05910765 15.14618310 -16.79293377 C 15.16028962 15.88379066 -15.61898430 H 15.38663916 15.41577469 -12.52197930 S 15.87949441 13.63525081 -16.67872912 C 15.91969609 15.20166297 -14.59995862 H 16.10814893 16.85465950 -13.24629045 C 16.16077555 15.76107817 -13.22502765 C 16.37202362 13.97564761 -15.02659415 H 16.54696261 12.06395756 -14.02708255 C 17.15656434 12.94824871 -14.27044632 H 17.13718087 15.44551767 -12.83359760 H 17.50291796 13.38022596 -13.32328126 H 18.03819787 12.60293475 -14.83016558 27 Lattice="28.55600244 0.0 0.0 0.0 28.55600244 0.0 0.0 0.0 28.55600244" Properties=species:S:1:pos:R:3 dft_energy_ryd=-262.0566394 molecule_idx=1363 crystal_idx=1181 pbc="F F F" H 11.68169590 13.26865899 -14.27940893 O 12.39530633 13.93192303 -14.29723113 H 12.81657780 16.26232745 -14.64887476 H 12.81034598 11.40027026 -14.96725379 H 13.01208193 13.76513863 -16.29013604 H 13.05597552 14.73969285 -12.85147658 C 13.38111614 13.50737122 -15.28638517 O 13.62346889 15.29908406 -12.26811148 C 13.70998668 12.02083570 -15.09510826 C 13.83000794 16.59503275 -14.89350573 O 13.84365162 16.75586891 -16.33328520 H 14.00504657 17.56152847 -14.38828449 H 14.00751441 12.05565425 -12.92995079 H 14.25645783 11.65284424 -15.97525383 C 14.61928907 12.03120935 -13.85243723 C 14.75245893 14.14968542 -15.00316119 C 14.86480788 15.57828475 -14.41798231 C 14.91731410 15.36314128 -12.88409754 H 14.71790575 17.10813115 -16.58064252 H 15.29315371 14.10625153 -15.96452463 H 15.26138307 11.13818231 -13.80846995 H 15.44343294 16.19045926 -12.38597234 H 15.40405246 13.48546492 -11.87624236 N 15.41286638 13.26459362 -14.00117605 C 15.70610945 14.03982227 -12.77781612 H 15.86296556 15.95161594 -14.71061224 H 16.78799367 14.24989398 -12.70556592 16 Lattice="22.84249464 0.0 0.0 0.0 22.84249464 0.0 0.0 0.0 22.84249464" Properties=species:S:1:pos:R:3 dft_energy_ryd=-292.29816724 molecule_idx=1364 crystal_idx=1182 pbc="F F F" H 9.56683452 11.72320672 -12.62438798 H 9.33374104 12.33751123 -10.96098745 S 9.83900074 9.80105531 -9.60437928 C 10.04308896 12.26258224 -11.79549354 H 10.32544003 13.27246821 -12.12729289 C 10.90194419 10.10357356 -10.81104380 C 11.29387174 11.51211063 -11.30092581 H 11.28263288 12.38656961 -9.32249945 C 11.97749553 12.30078140 -10.16722290 N 12.24200154 11.29707110 -12.40199393 S 11.74468455 8.88491988 -11.72353355 H 12.23415889 13.30810519 -10.52481638 H 12.68513239 12.08592037 -12.86955416 C 12.63134265 10.04785295 -12.74952658 H 12.89200793 11.79370293 -9.83497963 S 13.72257506 9.59852132 -13.89731540 14 Lattice="26.1125802 0.0 0.0 0.0 26.1125802 0.0 0.0 0.0 26.1125802" Properties=species:S:1:pos:R:3 dft_energy_ryd=-246.04558358 molecule_idx=1365 crystal_idx=1183 pbc="F F F" O 11.41579421 12.88400079 -12.53583590 H 11.91370528 10.93511448 -10.81957118 H 11.93982781 14.26982386 -14.77529892 H 12.14037723 12.49741585 -9.97291388 C 12.65468916 11.67070496 -10.48053506 C 12.63658643 12.77622739 -12.58405313 C 12.98621751 13.99015769 -14.67823613 O 13.29121231 15.32758272 -16.52346265 H 13.40545512 11.21121717 -9.83134550 O 13.40334825 12.18252617 -11.62199891 C 13.50843620 13.26844423 -13.68423783 N 13.84309201 14.52249891 -15.75226214 H 14.57536987 13.04823092 -13.66410542 O 15.02707869 14.15724492 -15.81733342 12 Lattice="18.80623332 0.0 0.0 0.0 18.80623332 0.0 0.0 0.0 18.80623332" Properties=species:S:1:pos:R:3 dft_energy_ryd=-247.15962402 molecule_idx=1366 crystal_idx=1184 pbc="F F F" H 7.95702616 10.07090099 -6.99291633 H 8.08352439 10.37367094 -11.69438103 O 8.58281319 10.33886809 -7.70116222 O 8.58607665 10.52948992 -10.86464248 O 8.91884777 8.07318869 -7.75945061 C 9.15426189 9.19278478 -8.17991811 C 9.34900710 9.41940895 -10.65301982 O 9.39197453 8.45372893 -11.39920278 C 10.13809003 9.49769620 -9.33479605 H 10.53039295 10.51511594 -9.20256897 H 10.89725123 7.74781738 -9.69217661 O 11.22407753 8.60067260 -9.33910840 15 Lattice="23.981015520000003 0.0 0.0 0.0 23.981015520000003 0.0 0.0 0.0 23.981015520000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-194.7081632 molecule_idx=1367 crystal_idx=1185 pbc="F F F" S 9.88507256 11.74563556 -13.20375586 H 10.42012846 12.68494416 -10.02888374 H 10.67921926 10.93435467 -10.01210529 H 10.79307881 11.87567942 -15.48302855 C 11.02456852 11.87629154 -10.46889585 C 11.07059236 11.86589095 -11.96476296 C 11.09138355 11.89280380 -14.43811963 C 12.34006069 12.00797804 -12.48866882 C 12.35903651 12.02652348 -13.91180451 C 12.51979988 12.09682564 -10.10872543 O 12.94775321 12.23873281 -8.97498573 H 13.25183813 12.13849427 -14.52413216 C 13.37095466 12.11728152 -11.40016273 H 13.97732592 13.03639675 -11.43138572 H 14.07950883 11.27248879 -11.37090441 16 Lattice="26.36426772 0.0 0.0 0.0 26.36426772 0.0 0.0 0.0 26.36426772" Properties=species:S:1:pos:R:3 dft_energy_ryd=-270.07320374 molecule_idx=1368 crystal_idx=1186 pbc="F F F" H 10.43835661 14.15046668 -13.88132506 H 11.12155120 13.50802188 -15.40356107 C 11.29882180 14.18939229 -14.55987143 S 11.38503966 11.61415776 -12.66850560 H 11.46165384 15.20772357 -14.93094073 N 12.50409727 13.79798025 -13.83535265 C 12.59189208 12.67481248 -13.00827722 C 13.71947706 14.48319469 -13.91101609 N 13.90126822 12.62097518 -12.52345590 O 13.95754405 15.49280607 -14.55824447 H 13.93413376 11.67403500 -10.63666222 H 14.16303253 10.59701707 -12.04034266 C 14.40121753 11.58417713 -11.62662429 C 14.67776325 13.67761423 -13.00508573 H 15.48583556 11.72391635 -11.54973844 O 15.85430304 13.89969689 -12.75698394 34 Lattice="45.43219044 0.0 0.0 0.0 45.43219044 0.0 0.0 0.0 45.43219044" Properties=species:S:1:pos:R:3 dft_energy_ryd=-367.39925622 molecule_idx=1369 crystal_idx=1187 pbc="F F F" H 17.04501433 23.21324082 25.66206499 H 17.18315335 25.70880445 25.58607771 C 17.88780319 23.70465809 25.17526757 C 17.96408799 25.10121860 25.13113399 H 18.73632712 20.82781350 23.45841596 S 18.79182342 21.13757096 24.78110846 C 18.88433602 22.91123745 24.59755869 C 19.04835147 25.70357378 24.48530853 H 19.11941385 26.79139447 24.44041740 C 19.99697185 23.51838083 23.94683781 C 20.05270408 24.92795428 23.90220360 H 20.99468517 21.77583950 23.74682815 H 20.89574990 25.41448850 23.41341088 N 20.96990294 22.72228826 23.35958972 H 22.08918480 23.97824398 22.10936237 C 22.25143014 23.27520976 22.94487280 H 22.68076543 21.57865596 21.66281912 H 22.74163208 23.84371721 23.75963606 C 23.17098896 22.14720655 22.47756368 H 23.33324454 21.44412216 23.31308692 N 24.45252551 22.69987568 22.06289073 H 24.52678617 20.00788316 22.00893040 H 24.42770624 23.64665129 21.67552280 C 25.36943320 20.49445392 21.52043363 C 25.42546966 21.90418422 21.47552608 H 26.30303526 18.63116215 20.98196917 C 26.37427040 19.71875412 20.93684389 C 26.53810296 22.51118000 20.82498867 S 26.63056656 24.28484773 20.64135929 H 26.68602502 24.59455826 21.96404859 C 27.45825156 20.32141350 20.29137529 C 27.53464709 21.71769693 20.24709105 H 28.23926957 19.71357127 19.83627420 H 28.37746466 22.20927313 19.76030611 20 Lattice="23.22796392 0.0 0.0 0.0 23.22796392 0.0 0.0 0.0 23.22796392" Properties=species:S:1:pos:R:3 dft_energy_ryd=-165.92629692 molecule_idx=1370 crystal_idx=1188 pbc="F F F" H 9.15740778 12.26086219 -13.23214147 O 9.52425976 12.83761812 -12.53385301 H 10.19465045 9.30406321 -13.14562546 H 10.19395033 10.59711997 -11.22721969 O 10.32506838 10.25702527 -13.29546852 H 10.74228146 12.83685039 -10.19194414 C 10.85354793 12.34718280 -12.28012336 C 10.86479874 10.83139529 -12.07599289 H 11.37494270 14.14226345 -11.21299980 H 11.50585176 12.56531077 -13.15031023 C 11.40633979 13.05602943 -11.04471311 H 12.28559779 10.77655375 -9.66049750 C 12.28594997 10.33940046 -11.78653334 H 12.28096512 9.24551734 -11.64884122 C 12.83347525 12.57665100 -10.73263015 C 12.87294405 11.04893414 -10.55393638 H 12.90243265 10.55672794 -12.67405613 H 13.20893375 13.07727059 -9.82740436 H 13.50267499 12.85854055 -11.56345396 H 13.90350531 10.70426135 -10.38183342 20 Lattice="27.256446 0.0 0.0 0.0 27.256446 0.0 0.0 0.0 27.256446" Properties=species:S:1:pos:R:3 dft_energy_ryd=-276.87875788 molecule_idx=1371 crystal_idx=1189 pbc="F F F" H 10.39825721 12.85036662 -12.58057262 H 10.93290793 12.11274080 -14.12787257 O 11.15289380 14.98128030 -12.09556661 C 11.25253445 12.44929132 -13.13250474 H 11.30244494 15.91223941 -11.84532652 H 11.64717064 11.56377859 -12.61445990 N 12.34032943 14.68260842 -12.79331663 C 12.34456535 13.47185575 -13.27311517 C 13.57094121 13.12628398 -14.00780226 N 13.59567682 11.94108985 -14.54474921 H 14.66423191 10.78021284 -15.54199883 O 14.81406162 11.67934853 -15.19343751 C 14.72530686 14.08294576 -14.04480284 N 14.81049850 14.77331590 -15.12886205 H 15.07955505 14.46449492 -11.97532956 C 15.63955952 14.10921859 -12.85338803 H 15.98951652 13.08918956 -12.63481648 H 15.85294726 16.05577706 -16.00550882 O 15.92608252 15.65357728 -15.12061135 H 16.50146619 14.76133232 -13.02690606 20 Lattice="27.256446 0.0 0.0 0.0 27.256446 0.0 0.0 0.0 27.256446" Properties=species:S:1:pos:R:3 dft_energy_ryd=-276.87875788 molecule_idx=1372 crystal_idx=1189 pbc="F F F" H 10.34256552 13.06686284 -12.61620585 H 10.95156917 12.28089454 -14.10872395 O 11.22691646 15.14816087 -12.13493433 C 11.20346677 12.57906799 -13.08116316 H 11.45390697 16.04755839 -11.83289143 H 11.45090301 11.65626539 -12.53950350 N 12.45516119 14.71244029 -12.67124188 C 12.40154736 13.48569022 -13.10524239 N 13.67060451 11.76058747 -14.07430984 C 13.66794801 12.99845476 -13.67270492 H 13.99499797 15.54380324 -14.94231469 H 14.74330156 10.45442052 -14.86627017 O 14.90388419 11.38888251 -14.63522266 C 14.83413298 13.92840555 -13.82870166 C 14.83660085 14.83950430 -15.02281657 H 14.68896452 14.24743609 -15.93843734 N 15.72829921 13.82064214 -12.90788316 H 15.77559799 15.39727659 -15.09642628 O 16.81709453 14.71180385 -13.10741110 H 17.39348500 14.47279028 -12.35854295 23 Lattice="24.25974516 0.0 0.0 0.0 24.25974516 0.0 0.0 0.0 24.25974516" Properties=species:S:1:pos:R:3 dft_energy_ryd=-401.62012295 molecule_idx=1373 crystal_idx=1190 pbc="F F F" O 9.77715529 13.96963731 -12.42843496 O 9.79369029 11.02301988 -11.99984278 O 10.65604462 12.99323734 -14.19178558 N 10.64130274 13.31717482 -13.00286207 N 10.84978716 10.73279891 -11.43015337 O 10.98263304 9.89913494 -10.53490094 O 11.07070617 12.97080525 -9.96182738 H 11.60020198 10.85813397 -14.04453309 N 11.72046558 13.61514292 -10.78697439 C 11.94778799 12.93573651 -12.18638679 O 12.20351929 14.73605088 -10.62078404 C 12.15941225 11.40502191 -11.99793462 C 12.40380381 10.67014302 -13.32702441 H 12.46968032 9.59443172 -13.11715352 H 12.92566072 14.69246294 -12.95867138 C 13.09895926 13.61226014 -12.91238323 H 13.10880110 11.54272093 -10.02723855 H 13.15902807 13.20570728 -13.92764446 C 13.30980361 11.13684360 -11.02397151 H 13.44797232 10.05482466 -10.92916661 H 13.36075357 10.99376010 -13.75471251 H 14.03845449 13.43399671 -12.37841137 H 14.23695775 11.56953563 -11.41978404 22 Lattice="29.0633994 0.0 0.0 0.0 29.0633994 0.0 0.0 0.0 29.0633994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-369.33681759 molecule_idx=1374 crystal_idx=1191 pbc="F F F" H 12.19531178 17.63743060 -13.86426493 H 12.90840888 17.75968149 -16.24789130 C 12.98169045 16.97856090 -14.23332728 O 13.17743878 12.39142109 -14.80067801 H 13.29228746 16.00825380 -12.30773149 C 13.37876258 17.04544768 -15.57237273 C 13.58960718 16.07322481 -13.35568138 C 14.39080740 16.20097103 -16.04214267 H 14.42725074 11.98442716 -12.59356255 C 14.40376488 12.46755917 -14.68569183 O 14.48323809 14.23523445 -11.35510156 C 14.59497956 15.22120441 -13.82011199 H 14.71771247 16.25136404 -17.08240366 H 14.65421775 12.73184597 -16.81234244 C 14.99213796 15.28957971 -15.16807555 C 15.08217353 12.43535840 -13.34801903 C 15.27569019 12.66949631 -15.91034723 S 15.39168435 14.16458079 -12.54431941 H 16.07930042 11.98293573 -13.37677817 H 16.04260784 11.88707444 -16.01575335 S 16.30244817 14.23125045 -15.81468181 O 17.29403199 14.00865016 -14.70427412 19 Lattice="27.558672119999997 0.0 0.0 0.0 27.558672119999997 0.0 0.0 0.0 27.558672119999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-287.1374299 molecule_idx=1375 crystal_idx=1192 pbc="F F F" H 10.24204832 13.62965345 -12.81308270 S 10.62421466 16.08160859 -12.87770242 N 11.12846473 13.12025289 -12.69940510 H 11.15827597 12.18863901 -13.12935286 C 11.99681586 15.25707411 -13.32922301 N 12.13516714 13.87767627 -13.28367015 H 13.08954328 16.90157616 -13.85745737 N 13.12965377 15.88564439 -13.81059509 C 13.23908470 13.16357857 -13.80498302 O 13.21865885 11.92175061 -13.81494672 N 14.25834647 15.32544789 -14.28574420 C 14.32529813 14.01327302 -14.29907737 H 15.25822860 12.57161123 -15.54347283 C 15.56299884 13.35463858 -14.83239785 H 15.83060291 11.94231055 -13.18903969 H 16.14385513 14.11245969 -15.37498955 C 16.40860151 12.71447580 -13.71339842 H 16.72757485 13.47517589 -12.98775283 H 17.30741268 12.24799961 -14.13855508 17 Lattice="24.7456566 0.0 0.0 0.0 24.7456566 0.0 0.0 0.0 24.7456566" Properties=species:S:1:pos:R:3 dft_energy_ryd=-313.94060275 molecule_idx=1376 crystal_idx=1193 pbc="F F F" H 10.75892433 11.86889048 -12.79084388 O 10.98462733 13.28971090 -14.28114855 H 11.24362131 12.52134861 -10.28974754 C 11.49429848 12.14387101 -13.55930554 H 11.63772423 11.31733182 -14.26696803 O 11.68992474 13.19572272 -10.84731386 O 11.64126404 15.46273591 -14.58388817 C 11.82167610 14.36732783 -14.11153642 O 12.09579462 10.61372541 -10.16754736 C 12.82072592 12.63331791 -12.93539557 C 12.83707518 12.56646335 -11.39264977 O 12.91491429 14.01802085 -13.34149599 C 12.92266576 11.11873088 -10.91776587 H 13.69883514 12.10354673 -13.32835430 H 13.75167553 13.08477065 -11.05110725 O 14.00843953 10.46126852 -11.41500652 H 13.99794730 9.55335032 -11.04005925 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1377 crystal_idx=1194 pbc="F F F" H 4.40652055 5.10988541 -4.48255015 O 5.20762329 4.69636972 -4.84994921 H 5.38585616 5.19374489 -5.66750066 24 Lattice="38.3450382 0.0 0.0 0.0 38.3450382 0.0 0.0 0.0 38.3450382" Properties=species:S:1:pos:R:3 dft_energy_ryd=-319.15319555 molecule_idx=1378 crystal_idx=1194 pbc="F F F" O 13.86917979 21.51018092 -18.59944514 H 14.05923210 19.11367373 -19.21783082 N 14.99002780 20.91223834 -18.76136566 C 15.03826871 19.57026055 -19.10113693 H 16.04568589 22.64763935 -18.33326169 C 16.18734149 21.60210511 -18.59556593 C 16.24374114 18.92044087 -19.25925245 H 16.26498018 17.86236064 -19.51924957 C 17.40369329 20.98210045 -18.75702109 C 17.46294157 19.60746944 -19.09282295 H 18.32715809 21.54323068 -18.62242271 N 18.62851342 18.85593899 -19.26662984 N 19.72059329 19.52170701 -19.14711306 H 19.99660705 16.79686427 -19.58463985 C 20.88229911 18.75632194 -19.29422972 C 20.92674294 17.35727675 -19.50969177 H 22.10253152 20.51973868 -19.03841679 C 22.10931180 19.44278934 -19.20417766 C 22.13362483 16.70947443 -19.61894071 H 22.25926265 15.64042269 -19.77512020 C 23.30670640 18.76930120 -19.32232542 N 23.33885477 17.39950866 -19.52708242 H 24.29176937 19.22532896 -19.26629468 O 24.45304224 16.77573659 -19.62807261 34 Lattice="53.64267552 0.0 0.0 0.0 53.64267552 0.0 0.0 0.0 53.64267552" Properties=species:S:1:pos:R:3 dft_energy_ryd=-419.31247318 molecule_idx=1379 crystal_idx=1195 pbc="F F F" H 20.02328930 26.33880301 32.02641396 H 20.39725990 24.72048655 30.16848563 C 20.82237157 26.51198839 31.30483198 C 21.03201867 25.60152597 30.26154566 H 21.46929528 28.35445793 32.23104385 C 21.64038782 27.64303123 31.42355194 C 22.05183911 25.82066774 29.33716157 H 22.21907638 25.12545473 28.51600578 C 22.67165582 27.86508541 30.50985101 C 22.88271275 26.95435239 29.45443113 H 23.31441975 28.73998629 30.59356064 C 23.95231717 27.17301656 28.46997391 N 23.94794914 26.39672666 27.34750251 N 24.84012108 28.18745673 28.66734049 N 24.98143416 26.47866338 26.53363156 N 25.87419612 28.27794796 27.84647177 C 25.97148253 27.34822165 26.86253830 C 27.19204764 27.33137044 26.01852782 N 27.21840652 26.46032441 24.97726006 N 28.16118411 28.25248708 26.25347751 N 28.35446063 26.32729260 24.32071924 N 29.30565986 28.10283596 25.60818259 C 29.42847910 27.04939239 24.75318211 H 30.07172561 24.92036573 23.24115755 C 30.74187431 26.75495707 24.16476697 C 30.91553225 25.59340381 23.38458304 H 31.68552479 28.52588311 24.96320607 C 31.82891588 27.63085625 24.36009178 C 32.15259312 25.32094751 22.80256987 H 32.28103155 24.42249783 22.19946236 C 33.06214337 27.35259936 23.77048226 C 33.22657599 26.20092451 22.98976776 H 33.89824856 28.03628427 23.91645567 H 34.19116764 25.98710264 22.52916311 42 Lattice="38.5524846 0.0 0.0 0.0 38.5524846 0.0 0.0 0.0 38.5524846" Properties=species:S:1:pos:R:3 dft_energy_ryd=-684.2799777 molecule_idx=1380 crystal_idx=1196 pbc="F F F" H 15.88419570 21.62864360 18.37329370 H 16.24133027 22.26800111 16.76543903 H 16.24894667 19.88018171 16.13784659 H 16.37267172 19.10104766 17.73077600 O 16.30325328 19.85973596 22.16303222 C 16.69956594 21.96067829 17.71450341 H 16.83333675 20.71317378 20.02237327 C 16.95176412 19.57713170 16.92516958 O 17.18314046 17.85311164 22.40124638 N 17.12157927 18.97695347 21.87685528 H 17.17821732 22.84452001 18.15503098 H 17.63457597 18.83690319 16.49068320 C 17.69788887 20.82566960 17.43112622 C 17.76338558 20.16562427 19.87660715 C 18.10854525 19.24795057 20.78543299 O 18.17894330 16.79828747 19.50289928 H 18.38985296 21.16333499 16.64764994 C 18.57291789 20.48834143 18.66317986 N 18.97727105 16.93536273 20.43881956 H 19.01978556 18.49802944 17.99419246 C 19.37113152 18.43492417 20.79990335 N 19.45317510 21.79617700 19.04109162 O 19.52751705 16.03615541 21.06300308 H 19.50140880 18.02358539 22.93138532 C 19.57835364 19.34319260 18.40842571 O 19.71068173 22.58031931 18.13261382 O 19.82139291 21.88877252 20.21491514 C 20.10681992 18.46957905 22.13754007 C 20.32867792 18.89888596 19.65865535 H 20.33060927 19.51832231 22.37575860 O 20.26155547 19.47165827 16.15164106 N 20.58377643 19.73887154 17.31491713 H 20.96112031 19.70642211 20.05041863 H 21.05314315 17.92608175 22.05470846 O 21.16049487 17.78840168 19.25092506 O 21.62363294 20.29787078 17.67531216 H 22.56335009 15.69655179 19.19132887 C 22.48683566 17.78376982 19.69214454 O 22.94962736 18.63513767 20.42817027 C 23.19542556 16.59083826 19.11373881 H 23.38801384 16.77110335 18.04576965 H 24.14575516 16.44436302 19.63514280 37 Lattice="52.645186439999996 0.0 0.0 0.0 52.645186439999996 0.0 0.0 0.0 52.645186439999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-237.67557866 molecule_idx=1381 crystal_idx=1197 pbc="F F F" H 20.52641941 26.57444574 23.65886659 H 21.01913277 24.79136738 25.34232783 C 21.49239382 26.54913764 24.16385860 C 21.77072447 25.54466236 25.10391592 H 22.24108208 28.26295311 23.11335626 C 22.45990958 27.50412765 23.86485487 C 23.00799535 25.52368394 25.73783942 H 23.21029395 24.76659213 26.49604261 H 23.62161271 29.88059884 22.99940233 C 23.72912995 27.49727993 24.48061051 C 24.00682325 26.48287763 25.45144731 C 24.61515080 29.57616694 23.34296114 C 24.76635748 28.45834973 24.08033942 C 25.28539903 26.43933469 26.15349184 H 25.35240262 24.37930492 26.70367592 H 25.61232359 31.49718588 23.23758518 H 25.85292396 27.37106978 26.20929625 C 25.76195798 30.44988076 22.92854442 H 25.78639733 28.22010897 24.39082098 H 25.86986286 30.46298337 21.83078682 C 25.85388772 25.35134203 26.74189613 H 26.70769076 30.09198780 23.36024333 C 27.13395085 25.40987903 27.38863654 H 27.21585401 23.40138886 28.03375851 H 27.63068572 26.38565947 27.38059582 C 27.74709258 24.35816769 27.99430866 H 28.74579913 22.50899260 29.65489919 C 29.05199557 24.39566558 28.64413723 C 29.43313693 23.34431895 29.50628562 H 29.71270113 26.26619579 27.76471661 C 29.96262173 25.46066470 28.45558855 C 30.65682977 23.37203288 30.17890158 H 30.92702586 22.55781512 30.85193019 C 31.18423570 25.48527695 29.12440900 C 31.53649475 24.44485107 29.99583804 H 31.87234988 26.31594886 28.96433125 H 32.49115929 24.46950555 30.52130404 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1382 crystal_idx=1198 pbc="F F F" H 4.61613879 4.62541040 -4.41321864 H 5.03578082 5.26976760 -5.74698875 O 5.34808040 5.10482202 -4.83979263 40 Lattice="39.21853572 0.0 0.0 0.0 39.21853572 0.0 0.0 0.0 39.21853572" Properties=species:S:1:pos:R:3 dft_energy_ryd=-534.44352751 molecule_idx=1383 crystal_idx=1198 pbc="F F F" H 15.13421019 20.80480334 -20.38119014 O 15.89776500 20.28110523 -20.05519117 H 16.81153890 18.84251406 -22.04555013 O 16.95261283 21.89134176 -21.26878911 C 17.01788026 20.89496780 -20.56175554 H 17.43372952 19.45415179 -18.25721651 C 17.70082777 18.31954644 -21.69533168 H 17.90021600 17.34607566 -22.14388053 H 18.15783456 21.07332611 -18.11920342 C 18.28426057 20.07644554 -18.56219390 C 18.30863232 20.21040414 -20.11148269 C 18.50004700 18.83616420 -20.75675391 H 18.86798624 19.89981403 -14.93566288 O 18.76680259 20.10580452 -15.89056235 H 18.89169897 17.40318212 -18.42353370 O 19.33512557 15.76747646 -20.36378830 H 19.37675313 22.10163929 -20.05938799 C 19.50418459 21.10873370 -20.50708258 H 19.52640729 21.23307317 -21.59801748 C 19.61509096 19.24848217 -16.54671742 C 19.60230444 19.43615722 -18.06421483 C 19.74073514 18.03659878 -18.71277236 C 19.78570648 18.16584047 -20.25591224 C 19.89930000 16.75011525 -20.82592408 O 20.31298933 18.43939233 -15.95086445 H 20.65841987 17.55677064 -18.34890388 O 20.69832743 16.67831588 -21.93901137 C 20.78592366 20.31124328 -18.49585409 C 20.82993658 20.46793273 -20.01867261 H 20.69578764 15.73341259 -22.20729004 C 20.98413032 19.06261402 -20.65489667 H 21.03200339 19.16243889 -21.74625785 H 21.63293433 20.66582544 -16.58055396 C 21.68178116 20.83811382 -17.65542898 H 21.92602683 18.61028009 -20.31912917 O 21.80488741 22.66587273 -20.25585222 C 22.02150874 21.32358827 -20.45337654 H 22.50662147 21.45432494 -18.01209710 H 22.62079290 23.11676057 -20.56458835 O 23.06581822 20.89489012 -20.92464740 41 Lattice="45.8755542 0.0 0.0 0.0 45.8755542 0.0 0.0 0.0 45.8755542" Properties=species:S:1:pos:R:3 dft_energy_ryd=-407.47575256 molecule_idx=1384 crystal_idx=1199 pbc="F F F" H 19.55172898 22.39602565 27.19822139 H 19.87402734 22.74203171 24.74895309 H 20.35242198 25.97331395 23.84528609 C 20.54463891 22.29347841 26.75967104 H 20.87734442 27.43508510 22.96721963 C 20.71882660 22.49027590 25.38986969 H 20.95103674 27.39078856 24.74968575 C 21.08235102 26.79434402 23.83586992 N 21.26145444 22.62447877 22.50036499 H 21.49831974 21.82675048 28.64689587 C 21.63896683 21.97020016 27.57533060 O 21.83040297 22.87995050 21.24935798 C 22.00076279 22.36248342 24.81828069 H 22.09745491 21.34821404 19.39245065 C 22.21077357 22.57261965 23.38758469 C 22.49626047 26.24375655 23.77133977 O 22.63326575 25.53540009 22.51311672 C 22.91154717 21.83478131 27.00993736 H 22.69252696 25.54830869 24.60359098 H 23.04329713 19.38278783 18.18825418 H 23.25110397 27.05268826 23.80801920 C 23.09479470 22.03231697 25.63988123 C 23.09968440 20.99269468 19.62471574 C 23.30196361 22.82760534 21.38906944 H 23.33369135 24.67902395 20.23164576 H 23.76612963 21.57326804 27.63513002 N 23.53447254 22.68204859 22.84944495 C 23.63526680 19.88716175 18.95233131 C 23.84672190 21.63396866 20.61984623 C 23.90006628 24.94343767 22.34267688 C 23.91960256 24.18929497 21.01653294 H 24.07995330 21.92808269 25.18902214 O 24.20197494 23.91808994 23.32138717 H 24.71400909 25.67940148 22.48064695 C 24.91654150 19.42330917 19.26463973 H 24.95411746 24.04828537 20.68062092 C 25.13712758 21.17532852 20.92341549 H 25.32729734 18.55635313 18.74682728 C 25.66968037 20.07417652 20.24996281 H 25.70824522 21.67049455 21.71001522 H 26.66859915 19.71634727 20.50133969 10 Lattice="18.90439992 0.0 0.0 0.0 18.90439992 0.0 0.0 0.0 18.90439992" Properties=species:S:1:pos:R:3 dft_energy_ryd=-133.49208099 molecule_idx=1385 crystal_idx=1200 pbc="F F F" O 7.21220589 10.06076244 -11.05829486 C 8.16694213 9.78126879 -10.38479499 H 8.54823860 10.63679640 -8.37137337 O 8.89082441 8.55537508 -10.37888531 C 9.06685077 10.39887768 -9.30888598 H 9.64583890 11.26711361 -9.64999451 C 9.76809868 9.06441540 -9.36904639 C 10.78466516 8.42077562 -8.81358149 H 11.03362716 7.40584169 -9.11748836 H 11.38482211 8.91088709 -8.04976860 66 Lattice="48.51102312 0.0 0.0 0.0 48.51102312 0.0 0.0 0.0 48.51102312" Properties=species:S:1:pos:R:3 dft_energy_ryd=-539.21335022 molecule_idx=1386 crystal_idx=1201 pbc="T T T" H 21.09071759 28.99022701 25.38168059 H 21.12399513 27.33837638 24.69422921 H 21.15445657 23.37719766 26.57380990 H 21.23324962 27.57792004 26.46331091 C 21.52368722 27.98504027 25.48388468 H 22.00711657 21.62173645 22.19956271 H 22.05233759 24.89136700 26.70313274 H 22.14247902 20.84539375 20.60322143 C 22.16109248 23.79963135 26.68733081 H 22.23917448 22.47943924 28.45302835 H 22.45514350 23.12388946 24.61290979 H 22.62342849 22.54571908 20.80328460 C 22.62065014 21.55862547 21.28838391 O 22.58240319 25.62965125 23.80877176 C 22.84778550 23.26017126 27.97700778 H 22.98701770 21.26157511 26.24142719 H 23.04185573 29.66932121 23.90218833 C 23.05643173 28.07688308 25.37808874 H 23.03304884 24.04056212 28.72698324 C 23.05448438 23.30827331 25.51030540 H 23.11321988 28.02499818 23.20393070 H 23.20258073 29.95145119 26.45339851 H 23.31068544 28.51310935 27.49842572 H 23.33561334 23.42221377 22.67926179 C 23.38547502 25.65210220 24.76224990 H 23.40628647 19.70275644 23.17901059 C 23.47390285 28.66538515 24.01870409 C 23.60678045 28.93342103 26.52584673 H 23.51867016 18.96643227 21.55362249 N 23.65586488 26.72952801 25.53555364 C 23.73000215 22.05975536 26.08982841 C 23.99004422 19.67729664 22.24750269 C 24.04485385 21.07912976 21.61275420 H 24.35770867 26.58926841 26.26118282 C 24.13766295 24.35112488 25.13294920 C 24.16494268 22.60955699 27.45997167 C 24.31492890 23.01862243 22.98531688 H 24.43567368 20.33330201 19.60255180 H 24.56904581 28.74430065 23.95645374 H 24.55995522 21.67997494 25.48658011 H 24.57934013 21.86561000 28.14876168 H 24.70464153 28.99341449 26.48366998 N 24.80495380 21.91952405 22.56359975 C 24.88530766 21.03187093 20.32281489 H 24.93137572 22.02856827 19.85993816 H 24.90035677 25.94960283 22.93429345 H 25.00528448 19.33310929 22.48527911 O 25.01100185 24.63659250 26.28929986 C 25.07847685 23.93337636 23.91839051 C 25.18128381 23.72719417 27.34037488 C 25.65178399 25.17769646 23.12547328 H 25.74322207 24.05595821 21.20605429 H 25.90776455 20.70144199 20.55011847 O 26.05942681 23.97309669 28.14667849 C 26.36783104 24.69670940 21.83851451 C 26.43645320 23.30553171 24.42668494 H 26.61120529 25.89469278 25.00954915 O 26.57659072 22.29650664 25.10025831 H 26.65883459 25.57629985 21.24817755 C 26.86815072 25.59073593 23.98854627 H 27.46867966 26.37469998 23.50477847 C 27.54962659 24.20629084 23.92168318 C 27.62299237 23.94680442 22.38303814 H 27.59705861 22.87363947 22.15238517 H 28.48635493 24.05262549 24.46637977 H 28.55782761 24.36395518 21.98486781 36 Lattice="33.35748696 0.0 0.0 0.0 33.35748696 0.0 0.0 0.0 33.35748696" Properties=species:S:1:pos:R:3 dft_energy_ryd=-374.38678742 molecule_idx=1387 crystal_idx=1202 pbc="F F F" H 13.36431601 15.50430308 -17.17218139 H 13.60032361 14.51214456 -18.65943819 H 14.09632895 18.32073243 -19.35471733 C 14.10291854 15.07945908 -17.86774558 H 14.12185788 17.53654897 -14.11363866 H 14.77971900 14.39927835 -17.32547191 O 14.82713632 16.12432457 -18.55207145 H 14.58096152 19.49579420 -18.07962340 N 15.04085304 17.11502760 -14.21522422 N 14.92404291 17.38899234 -16.54386097 C 14.92769622 18.90909100 -18.94245679 H 15.34103841 19.56784902 -19.71423421 C 15.47734376 16.89757512 -15.49082624 H 15.31686797 16.45211114 -13.49767099 C 15.63827176 16.96618608 -17.73663269 O 16.02230871 18.04281086 -18.55088197 N 16.33064178 13.65848897 -14.76527015 C 16.53848465 14.71285373 -15.22163331 C 16.76466085 16.07677610 -15.69052591 C 16.99130744 16.23742475 -17.24471353 C 17.18774771 14.97550479 -17.94761584 N 17.39661944 13.98302037 -18.52343820 H 17.84477000 16.56444817 -13.83539373 H 17.97159950 18.96077817 -14.55860898 C 17.99212920 16.71347405 -14.91228853 C 18.05706204 18.16859788 -15.30114539 H 18.20161763 19.35527681 -17.09184858 C 18.17554105 18.37418263 -16.62163004 C 18.28734387 17.11807335 -17.44793164 H 18.38833619 17.32574726 -18.51725217 H 19.15695674 14.90235683 -15.25098053 C 19.27366653 15.98529168 -15.40533980 C 19.50306900 16.31283903 -16.90514064 H 19.63688102 15.39630834 -17.49461512 H 20.12200630 16.31874533 -14.79430468 H 20.40048203 16.93049086 -17.03655515 17 Lattice="29.525496840000002 0.0 0.0 0.0 29.525496840000002 0.0 0.0 0.0 29.525496840000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-254.45643465 molecule_idx=1388 crystal_idx=1203 pbc="F F F" H 11.90142374 12.45289507 -14.33387479 H 12.61533968 12.57732955 -12.71248532 C 12.84707142 12.40789257 -13.77230341 H 13.27188509 11.40409094 -13.89782657 N 13.68629168 14.74405212 -13.87708018 H 13.77575311 17.29401574 -13.68046559 C 13.77786110 13.47774567 -14.25126056 C 14.64375224 15.52275923 -14.48040709 C 14.71263694 16.98196206 -14.15673766 H 14.91291883 17.57938102 -15.05376732 S 15.05417552 13.15161551 -15.37810584 C 15.49394200 14.83166404 -15.34410995 H 15.54763004 17.17542016 -13.46546039 C 16.59802807 15.39286760 -16.11781901 O 16.98126794 16.56217661 -16.07673890 O 17.19648861 14.45189181 -16.93541864 H 17.91801342 14.92671963 -17.40061807 8 Lattice="19.94597136 0.0 0.0 0.0 19.94597136 0.0 0.0 0.0 19.94597136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-114.2665721 molecule_idx=1389 crystal_idx=1204 pbc="F F F" H 8.56500347 9.73534372 -9.05319189 H 9.16995612 9.55435248 -11.40102487 N 9.56114098 9.60206326 -8.90362615 H 9.87736460 9.74111584 -7.94752282 N 9.91222343 10.19864900 -11.14166434 C 10.44428534 10.10820947 -9.85661162 H 10.61525118 10.35883613 -11.85847316 O 11.60135942 10.44801465 -9.58446975 14 Lattice="22.120348319999998 0.0 0.0 0.0 22.120348319999998 0.0 0.0 0.0 22.120348319999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-158.72704572 molecule_idx=1390 crystal_idx=1204 pbc="F F F" H 9.18979852 12.41217163 -9.60193072 H 9.29963017 9.92525310 -9.38923973 C 9.92957676 11.85059769 -10.17358856 C 9.97913033 10.46183890 -10.04908160 H 10.76426714 13.62485729 -11.10516255 C 10.81017962 12.53754542 -11.01791364 C 10.92964901 9.74999071 -10.79510429 O 10.94775316 8.37539660 -10.64913995 H 11.65699710 8.01379378 -11.21212663 C 11.75619031 11.80762456 -11.75148955 C 11.81921924 10.41266131 -11.64875552 H 12.55810768 9.86196420 -12.23403016 O 12.66475834 12.40969489 -12.60377418 H 12.51057728 13.37244450 -12.58449749 22 Lattice="31.093146 0.0 0.0 0.0 31.093146 0.0 0.0 0.0 31.093146" Properties=species:S:1:pos:R:3 dft_energy_ryd=-385.13219248 molecule_idx=1391 crystal_idx=1205 pbc="F F F" H 12.79046235 17.93945086 -13.05726961 O 13.08882214 16.10211782 -14.46461120 O 13.71914600 18.00719603 -13.37070650 C 13.93963416 16.94248739 -14.19887943 H 13.98482050 15.37918288 -16.81187436 H 14.74393948 14.34679936 -14.44813178 H 14.94121124 16.80748983 -17.26912851 C 15.01052343 15.77906412 -16.87742407 O 15.02214458 14.53497658 -18.90312440 C 15.37403500 16.94627153 -14.72908068 H 15.54664478 17.88816555 -15.27299144 H 15.60357201 14.04683967 -19.52587803 N 15.62108550 14.57969641 -14.92325969 N 15.70008913 15.81708171 -15.59236659 C 15.82094657 14.97148340 -17.88375432 H 16.06259256 16.94218357 -13.87075600 S 16.64433582 12.81409260 -13.22392508 C 16.76425830 14.00357974 -14.39082442 O 17.02271574 14.74853965 -17.82850970 N 17.93432280 14.48216445 -14.89559584 H 17.89709914 14.97094325 -15.79271647 H 18.76277016 13.94536500 -14.66436307 16 Lattice="24.8046624 0.0 0.0 0.0 24.8046624 0.0 0.0 0.0 24.8046624" Properties=species:S:1:pos:R:3 dft_energy_ryd=-248.72347506 molecule_idx=1392 crystal_idx=1206 pbc="F F F" O 10.71194166 11.41493104 -10.50923590 H 12.05331716 13.69452146 -14.67466868 H 10.73187832 13.05588641 -12.73208472 N 11.58717682 13.58838311 -12.91103939 H 11.85384948 10.76550860 -12.71783334 C 11.89881992 11.58553189 -10.76286143 H 12.27827074 12.21860356 -9.01393447 H 11.61031563 14.36674272 -12.25240613 C 12.53925827 11.37116328 -12.11115273 O 12.79119545 12.07336946 -9.83867285 O 12.76857185 13.19531623 -15.17962014 C 12.79020998 12.73315159 -12.79811586 H 13.49956095 10.84754599 -12.02442295 C 13.38385007 12.47907720 -14.20944387 H 13.56364475 13.27196155 -12.23142264 O 14.31609355 11.71626042 -14.41103945 24 Lattice="40.55211972 0.0 0.0 0.0 40.55211972 0.0 0.0 0.0 40.55211972" Properties=species:S:1:pos:R:3 dft_energy_ryd=-386.55011122 molecule_idx=1393 crystal_idx=1207 pbc="F F F" H 15.71786768 20.81516545 -23.94912008 C 16.77504097 20.70518989 -24.22046672 H 16.88417681 19.90281579 -24.96404136 H 17.16121068 21.64486084 -24.63307777 N 17.16756137 19.41092522 -22.15918983 N 17.54926663 20.40749633 -23.02926810 H 18.10213657 18.70930143 -20.37674994 C 18.08801163 19.37819110 -21.22870219 C 18.73855877 21.03242722 -22.68081420 N 19.07134917 20.33254718 -21.47249903 O 19.35012831 21.93713001 -23.24131470 N 20.20787372 20.64168603 -20.78747489 N 20.34077011 19.90695800 -19.76117145 O 21.19849488 18.61147507 -17.30730940 N 21.47728300 20.21607285 -19.07612746 C 21.81011858 19.51626117 -17.86785562 C 22.46059369 21.17048523 -19.32002075 H 22.44650685 21.83931604 -20.17186607 N 22.99936826 20.14113868 -17.51936811 N 23.38111637 21.13771157 -18.38941138 H 23.38743643 18.90378153 -15.91556327 H 23.66446262 20.64582922 -15.58460074 C 23.77360481 19.84346187 -16.32817878 H 24.83077597 19.73348617 -16.59952204 17 Lattice="26.774133120000002 0.0 0.0 0.0 26.774133120000002 0.0 0.0 0.0 26.774133120000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-260.18236082 molecule_idx=1394 crystal_idx=1208 pbc="F F F" H 10.27300582 15.82307646 -13.73906305 N 11.35327464 14.77041836 -12.33583829 N 11.05979577 15.20537031 -13.56935772 C 12.43435390 14.00443581 -12.54465440 N 11.84629783 14.78872935 -14.58095548 C 12.72800292 14.02581223 -13.92259475 H 12.65294762 12.81933725 -10.75768121 C 13.27474474 13.27178099 -11.54079391 H 13.97752873 13.97451937 -11.05082460 N 13.79772572 13.27802242 -14.39282449 N 13.99509016 12.19404398 -12.25945652 C 14.44045457 12.39702665 -13.54847371 N 14.36641838 13.23399252 -15.64774225 H 14.61389780 11.61283968 -11.70087548 N 15.41786654 11.77223542 -14.20013468 C 15.31738940 12.31992885 -15.46378944 H 15.98177633 12.03900130 -16.27551093 42 Lattice="42.88149936 0.0 0.0 0.0 42.88149936 0.0 0.0 0.0 42.88149936" Properties=species:S:1:pos:R:3 dft_energy_ryd=-290.89157463 molecule_idx=1395 crystal_idx=1209 pbc="F F F" H 17.83744865 24.57216934 -24.42254473 O 18.02160128 22.30206907 -22.44662347 C 18.92760365 24.58031843 -24.44902111 H 19.11455784 26.23002652 -25.83340268 C 19.17577627 22.62318001 -22.75097068 H 19.41955865 20.11186786 -21.90491559 H 19.60230955 22.02609183 -20.18287357 C 19.63897286 25.49741621 -25.22044928 C 19.64127007 23.65276915 -23.67919467 C 20.38850108 20.43534257 -22.31634690 H 20.39104655 20.19582369 -23.38923578 C 20.44524327 21.96250036 -22.15154673 C 20.54817576 22.33259173 -20.65730438 H 20.63235881 23.42559016 -20.55901377 H 20.64560551 19.80600021 -19.64548281 C 21.05190566 25.48631000 -25.20181834 C 21.05664868 23.62087778 -23.69356277 H 21.41182358 18.63701063 -21.71040917 H 21.40080615 17.57280992 -19.08823682 C 21.54070108 19.72210721 -21.59543806 N 21.54409594 22.57270508 -22.93159817 H 21.59344286 26.22132892 -25.79912324 C 21.61206984 20.09505668 -20.10212683 H 21.63504677 19.58955302 -17.42615854 C 21.72740192 21.62531020 -19.97473945 H 21.75954951 21.92714009 -18.91887976 C 21.77785246 24.56359473 -24.44810007 C 22.42895033 17.79869927 -19.40972353 H 22.45739857 22.66135482 -22.49457229 H 22.49398010 19.98329217 -22.08453757 H 22.56082989 17.42219378 -20.43279390 C 22.65531668 19.70190455 -17.82374186 H 22.68143577 21.95542610 -20.42509053 C 22.70774918 19.31111464 -19.31323359 H 22.86895170 24.57091518 -24.45086844 H 22.97603764 20.73960735 -17.66053961 H 23.12049112 17.24404756 -18.75839740 H 23.32293629 19.05151629 -17.24003432 C 24.12157971 19.59241121 -19.85330209 H 24.22053105 19.27939867 -20.90228754 H 24.37197295 20.66070862 -19.78195100 H 24.86512811 19.03451145 -19.26447185 19 Lattice="26.73894132 0.0 0.0 0.0 26.73894132 0.0 0.0 0.0 26.73894132" Properties=species:S:1:pos:R:3 dft_energy_ryd=-287.11754625 molecule_idx=1396 crystal_idx=1210 pbc="F F F" S 12.02131217 10.94293942 -13.72131712 H 11.77146401 11.57217124 -12.54841391 H 12.09357866 14.43468962 -16.52747474 H 12.25729917 15.12420532 -11.14999375 H 12.41251195 14.31431135 -13.31046254 O 12.40685652 14.36445834 -15.59999487 N 13.30946476 13.86729742 -13.15154004 C 13.33922520 15.01944137 -10.98961137 C 13.28826274 13.31195701 -15.57914096 H 13.53052223 14.64368772 -9.97777564 C 13.74856978 11.52160081 -13.88346103 H 13.80481551 16.01220743 -11.07046440 C 13.87100368 13.02907637 -14.20048188 H 14.17962672 10.94911988 -14.71383635 O 13.57806188 12.66902107 -16.57608328 C 14.00631673 14.08928585 -11.98827286 H 14.31007605 11.31078903 -12.96687884 H 14.95223463 13.24877220 -14.25636352 O 15.11660369 13.57277455 -11.78623877 16 Lattice="23.862739320000003 0.0 0.0 0.0 23.862739320000003 0.0 0.0 0.0 23.862739320000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-221.69777311 molecule_idx=1397 crystal_idx=1211 pbc="F F F" H 10.00019062 11.69996853 -11.15012941 H 10.11783065 11.14794131 -12.84648627 H 10.27981851 12.88753599 -12.45457433 C 10.50253178 11.86782874 -12.11176921 H 11.83029349 10.10059951 -10.45078794 H 11.94865871 9.50798470 -12.14231495 C 12.02039476 11.65061121 -11.94465241 N 12.26148461 13.51234034 -14.79634992 C 12.32207247 10.24480007 -11.41971205 N 12.43978173 12.70213497 -13.99899542 C 12.52272450 12.70225089 -10.93062429 O 12.62563414 12.51589756 -9.72755349 N 12.74479768 11.76671116 -13.24691612 O 12.77991019 13.91003898 -11.52574305 H 13.04606609 14.52302953 -10.80720370 H 13.40320155 10.10571806 -11.29157887 39 Lattice="39.0888288 0.0 0.0 0.0 39.0888288 0.0 0.0 0.0 39.0888288" Properties=species:S:1:pos:R:3 dft_energy_ryd=-472.41966337 molecule_idx=1398 crystal_idx=1212 pbc="F F F" H 16.58832069 21.72078560 -19.40125354 H 16.98698282 20.53865936 -21.41956798 H 17.23960940 18.44871677 -18.89951233 C 17.65516126 21.63378694 -19.63898543 O 17.72544588 18.46076418 -19.74341141 H 17.74303840 20.25900335 -17.88935977 C 17.85126199 21.13598939 -21.09227668 H 18.23231801 24.05113903 -22.45739858 C 18.05143462 22.18797980 -22.16753088 O 18.12647234 23.47786700 -21.66710909 O 18.13474682 21.96362885 -23.36552320 H 18.09418353 22.62753574 -19.50406496 C 18.37581722 20.60459840 -18.72197999 H 18.58576252 17.30278635 -17.43609669 C 18.78855446 19.42669427 -19.62635307 O 18.97329751 19.25393336 -22.12806233 C 19.02029045 20.12204284 -21.01299573 H 19.26763130 21.05933324 -18.27076184 H 19.26542950 15.59180644 -19.05385564 H 19.60239719 18.51011169 -21.96758701 C 19.67104014 17.14965165 -17.50639912 H 19.88729356 19.31905905 -17.13661066 H 20.00415444 16.68080514 -16.57171064 C 20.02034660 16.33057736 -18.75740237 C 20.18468829 18.78798617 -19.26884943 C 20.21814316 17.35712880 -19.85685795 O 20.39363906 17.09785412 -21.04502281 C 20.35225656 18.53644506 -17.74589833 H 20.31327017 21.70998679 -20.26108480 C 20.41109060 20.75901113 -20.80524897 H 20.86925765 20.97148767 -21.77817020 H 20.98237822 15.80913682 -18.63769062 C 21.21344909 19.72782868 -19.97110773 C 21.80969276 18.41271426 -17.35009676 H 21.86714915 20.21876624 -19.23877410 H 21.85535958 19.12211808 -20.62307375 O 22.08657088 19.09566772 -16.18832707 O 22.65522270 17.75447833 -17.94557769 H 23.03034234 18.91563538 -15.98191181 15 Lattice="22.39066368 0.0 0.0 0.0 22.39066368 0.0 0.0 0.0 22.39066368" Properties=species:S:1:pos:R:3 dft_energy_ryd=-258.59179308 molecule_idx=1399 crystal_idx=1213 pbc="F F F" H 8.66334538 12.13964088 -11.93216949 C 9.69543876 12.36111303 -11.64065386 H 9.69534100 12.96518457 -10.71979826 N 9.95241042 9.92697984 -11.59868011 H 10.17403459 12.97158290 -12.42215811 C 10.46286513 11.09885061 -11.42369837 O 10.78816675 8.08161179 -9.99794967 S 11.19203272 8.78980516 -11.19207258 O 11.59583531 8.08165013 -12.38591301 C 11.92106291 11.09886643 -10.96028714 H 12.20994841 12.97159652 -9.96180872 N 12.43154620 9.92701417 -10.78529543 H 12.68865335 12.96519618 -11.66416722 C 12.68851138 12.36111377 -10.74332489 H 13.72058748 12.13957381 -10.45180284 27 Lattice="39.15328536 0.0 0.0 0.0 39.15328536 0.0 0.0 0.0 39.15328536" Properties=species:S:1:pos:R:3 dft_energy_ryd=-447.41654073 molecule_idx=1400 crystal_idx=1214 pbc="F F F" H 16.83509857 18.19090896 -14.89319489 O 16.66135124 18.89953551 -15.54104878 N 17.70222628 18.72641257 -16.47812054 H 16.88212569 20.38125993 -17.44099178 O 17.58590219 21.48840418 -19.45682562 H 17.67716137 22.09250915 -20.26810875 C 17.66115544 19.61184253 -17.42858564 H 17.82136932 23.90462057 -22.66580784 N 18.49627373 22.45440430 -21.66986592 C 18.57137575 20.56293132 -19.52568221 C 18.63961508 19.59081235 -18.49432259 O 18.57454774 23.29845696 -22.79839300 H 19.01935543 17.81812192 -16.93006182 C 19.42047691 21.54006731 -21.67347896 C 19.49780127 20.57012678 -20.60261108 C 19.66881549 18.61318630 -18.55287501 O 19.77047779 17.66166624 -17.59557809 H 20.14932018 21.48772160 -22.48858204 C 20.51702505 19.58308107 -20.62353692 C 20.61818947 18.59607329 -19.60722923 O 21.39800567 19.60730767 -21.65111724 H 21.66969372 16.83923623 -18.81627710 C 21.64761769 17.57937199 -19.62226814 H 22.04836534 18.84096151 -21.51408925 N 22.52869144 17.54153415 -20.57744034 O 23.44209950 16.47751334 -20.41313650 H 24.01962873 16.56569844 -21.19453681 27 Lattice="34.10736336 0.0 0.0 0.0 34.10736336 0.0 0.0 0.0 34.10736336" Properties=species:S:1:pos:R:3 dft_energy_ryd=-336.28688715 molecule_idx=1401 crystal_idx=1215 pbc="F F F" H 16.16978775 20.19288042 -15.32517026 H 16.16506981 18.53048311 -19.70696619 H 17.05147426 12.43386380 -17.04690204 H 17.05147426 12.63426290 -14.55475275 O 17.05147414 13.16759352 -19.24948161 C 17.05147419 13.40610318 -16.55955957 C 17.05147422 13.52616640 -15.17886585 N 17.05147413 14.33123992 -18.81998937 C 17.05147410 14.55105926 -17.37562446 C 17.05147415 14.80873415 -14.59762405 H 17.05147419 14.91289386 -13.51235051 O 17.05147420 15.33562727 -19.58870222 C 17.05147407 15.85664375 -16.79603528 C 17.05147408 15.94988023 -15.38446590 H 17.05147422 16.81731228 -18.59753184 H 17.05147408 16.94334150 -14.94272028 N 17.05147412 16.99368208 -17.57989035 N 17.05147400 18.22261261 -17.03377729 C 17.05147461 19.09113717 -19.36548563 C 17.05147420 19.23147850 -17.87148833 H 17.05147446 20.08193536 -19.83109077 C 17.05147395 20.59208101 -17.25469707 C 17.05147423 20.70048407 -15.74204697 O 17.05147359 21.59558293 -17.98164285 H 17.05147412 21.75936041 -15.46080636 H 17.93787986 18.53048357 -19.70696566 H 17.93316100 20.19288069 -15.32517064 24 Lattice="43.32343428 0.0 0.0 0.0 43.32343428 0.0 0.0 0.0 43.32343428" Properties=species:S:1:pos:R:3 dft_energy_ryd=-760.89820242 molecule_idx=1402 crystal_idx=1216 pbc="F F F" S 15.88665436 22.42930521 -22.61356715 C 17.51382894 22.61676900 -22.75695749 S 18.41978842 24.06965580 -22.43630427 S 18.57593119 21.30155956 -23.28693808 C 20.02937593 23.46965867 -22.81362328 C 20.10096558 22.15036335 -23.21613323 H 20.38395296 19.85696831 -25.08088159 H 20.54619913 19.15022801 -23.42930281 C 21.04528111 19.73523234 -24.21325056 H 21.35558049 19.22202170 -18.79490837 S 21.37659936 24.56978379 -22.69170519 S 21.60905641 21.34668569 -23.58239165 S 21.71065142 21.34669042 -19.73729394 S 21.94310304 24.56978375 -20.62799812 H 21.96413096 19.22202652 -24.52480198 C 22.27442811 19.73522743 -19.10646172 H 22.77350139 19.15023187 -19.89042184 H 22.93576699 19.85695240 -18.23883647 C 23.21873986 22.15036989 -20.10356406 C 23.29032792 23.46965879 -20.50607736 S 24.74377357 21.30156398 -20.03275929 S 24.89991411 24.06965750 -20.88340383 C 25.80587426 22.61677196 -20.56274857 S 27.43304887 22.42930851 -20.70614351 24 Lattice="43.32343428 0.0 0.0 0.0 43.32343428 0.0 0.0 0.0 43.32343428" Properties=species:S:1:pos:R:3 dft_energy_ryd=-760.89820242 molecule_idx=1403 crystal_idx=1216 pbc="F F F" S 15.88665436 20.89040099 -22.61356715 C 17.51382894 20.70293720 -22.75695749 S 18.41978842 19.25005040 -22.43630427 S 18.57593119 22.01814664 -23.28693808 C 20.02937593 19.85004753 -22.81362328 C 20.10096558 21.16934285 -23.21613323 H 20.38395296 23.46273789 -25.08088159 H 20.54619913 24.16947819 -23.42930281 C 21.04528111 23.58447386 -24.21325056 H 21.35558049 24.09768450 -18.79490837 S 21.37659936 18.74992241 -22.69170519 S 21.60905641 21.97302051 -23.58239165 S 21.71065142 21.97301578 -19.73729394 S 21.94310304 18.74992245 -20.62799812 H 21.96413096 24.09767968 -24.52480198 C 22.27442811 23.58447877 -19.10646172 H 22.77350139 24.16947433 -19.89042184 H 22.93576699 23.46275380 -18.23883647 C 23.21873986 21.16933631 -20.10356406 C 23.29032792 19.85004741 -20.50607736 S 24.74377357 22.01814222 -20.03275929 S 24.89991411 19.25004870 -20.88340383 C 25.80587426 20.70293424 -20.56274857 S 27.43304887 20.89039769 -20.70614351 31 Lattice="37.12438548 0.0 0.0 0.0 37.12438548 0.0 0.0 0.0 37.12438548" Properties=species:S:1:pos:R:3 dft_energy_ryd=-301.07711775 molecule_idx=1404 crystal_idx=1217 pbc="F F F" H 15.99734017 18.78666156 -14.94245529 H 16.21574610 16.95608578 -15.94587948 H 16.37554777 20.37122938 -14.19829234 C 16.79568865 19.49874337 -14.71183135 C 17.31013139 16.85752672 -16.02507373 C 17.51208361 19.97717582 -15.94591985 H 17.49925419 18.99812098 -14.02987485 H 17.52991193 15.80465814 -16.24581973 O 17.68382983 21.28138697 -15.95624953 H 17.73315570 17.09054248 -15.03927946 C 17.87683586 17.73029016 -17.12499915 C 17.97974860 19.18270908 -17.03212671 H 18.20965171 21.48598938 -16.91560642 H 18.24261808 16.01415890 -18.32733056 C 18.31848975 17.10144008 -18.26146249 C 18.59695331 19.90055219 -18.14159905 O 18.75142236 21.20998385 -18.07747880 C 18.87690751 17.78946321 -19.38673827 C 19.02808120 19.20816583 -19.32100014 H 19.16996220 16.01510885 -20.58232917 C 19.28600141 17.09932221 -20.54336169 H 19.44844844 21.56166841 -19.54935446 H 19.56613908 17.28502718 -23.71864401 C 19.60323287 19.89523165 -20.44190376 O 19.78424902 21.24074017 -20.43852830 C 19.83057332 17.78113061 -21.63508643 C 19.98880059 19.17692883 -21.57500359 H 20.20374677 15.95122181 -22.72796921 C 20.23828293 17.03741713 -22.88202478 H 20.42078441 19.72472639 -22.41282784 H 21.25569526 17.31590702 -23.19326363 22 Lattice="27.1712448 0.0 0.0 0.0 27.1712448 0.0 0.0 0.0 27.1712448" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.55614834 molecule_idx=1405 crystal_idx=1218 pbc="F F F" H 9.98804197 12.26979111 -13.43028206 C 11.07711341 12.14540043 -13.44183273 H 11.31415994 11.07108701 -13.37604174 S 11.69028300 12.78633963 -15.03981023 S 11.74270132 12.98596979 -11.96219242 H 13.06581050 14.95710683 -13.61247735 C 13.48369793 12.41156029 -14.69860570 C 13.52454209 12.56948723 -12.31035371 H 13.55529546 11.32658730 -14.52769211 H 13.59806438 11.47197266 -12.33664914 H 14.02152123 12.65973453 -15.61913313 N 14.06496045 13.08958477 -13.55370433 C 14.10396812 14.57597739 -13.64715715 H 14.08938546 12.94009602 -11.44897414 H 14.10156469 14.77357609 -15.83246149 H 14.35916929 15.01718618 -11.50968715 C 14.73714172 15.01656267 -14.97089205 H 14.87146658 16.10631547 -14.95934107 H 14.98470919 16.25084672 -12.61143661 C 14.87957421 15.16739949 -12.46458185 H 15.72134410 14.54353437 -15.10900912 H 15.88361762 14.72201684 -12.39581761 16 Lattice="26.82800568 0.0 0.0 0.0 26.82800568 0.0 0.0 0.0 26.82800568" Properties=species:S:1:pos:R:3 dft_energy_ryd=-270.21851419 molecule_idx=1406 crystal_idx=1219 pbc="F F F" H 10.44007438 14.68858287 -11.78820241 H 10.86627738 13.28827962 -10.89537711 N 11.17940061 14.07304260 -11.46081025 H 11.98868765 15.58689575 -13.31815137 C 12.18550061 13.74127427 -12.34792304 N 12.49064764 14.69859435 -13.30330468 N 12.81689979 12.58979001 -12.21606729 C 13.50483539 14.57841683 -14.27166758 S 13.80835889 15.77266289 -15.39658824 C 13.83137936 12.40871824 -13.11463016 C 14.16850699 13.34532185 -14.11186591 N 14.65464859 11.30511237 -13.19460288 N 15.22182406 12.78834789 -14.80395642 C 15.46993332 11.57406515 -14.21377634 H 15.69949798 13.23065451 -15.58549870 H 16.26055038 10.91726391 -14.56460068 38 Lattice="34.33894128 0.0 0.0 0.0 34.33894128 0.0 0.0 0.0 34.33894128" Properties=species:S:1:pos:R:3 dft_energy_ryd=-493.34704777 molecule_idx=1407 crystal_idx=1220 pbc="F F F" H 14.38268986 14.86883340 -16.79835282 H 14.88375186 18.33488311 -16.49118453 N 15.26733952 14.40989015 -17.02759662 O 15.30722690 14.77436313 -19.56946961 H 15.56430536 13.89885822 -16.19553632 H 15.09164285 14.12027493 -18.83878024 H 15.23841806 20.56416264 -16.11583306 N 15.70663955 18.81045852 -16.11474186 O 15.37549893 21.24293510 -16.84584637 H 16.17704013 18.16710735 -15.46927708 C 15.99287853 15.75484159 -18.92558632 H 16.19939071 16.36052614 -16.86234077 C 16.19173031 20.59444458 -17.72182572 C 16.27353470 15.42414927 -17.44027225 H 16.57269405 18.49885047 -18.07843077 O 16.36414868 16.77571575 -19.48464716 O 16.55167434 21.09056964 -18.77769323 C 16.62473588 19.18701878 -17.22034358 H 17.36600615 13.28405250 -15.80392249 H 17.46173833 13.05067520 -18.37592785 H 17.59338754 14.90840600 -15.06888556 C 17.72926378 14.88892542 -17.25590195 H 17.69336062 20.03237827 -14.73220281 C 17.91595204 14.23661558 -15.87685016 H 18.05838989 21.25394539 -15.97368083 C 18.10634350 19.23555998 -16.74757562 H 18.12969029 14.37912076 -19.35666899 C 18.14997856 13.90803183 -18.36450858 C 18.31969720 20.24936383 -15.60927907 S 18.63671762 17.61045950 -15.92838520 H 18.91370739 18.76410927 -18.70946924 H 18.80328242 20.49898044 -18.35758220 H 18.97824234 14.00489056 -15.72892594 C 19.04122561 19.51969181 -17.92308000 S 18.98645444 16.26362574 -17.42858487 H 19.16501778 13.53439411 -18.17331472 H 19.37320692 20.25732825 -15.30018017 H 20.08399135 19.51255682 -17.57830946 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1408 crystal_idx=1220 pbc="F F F" H 4.35754847 4.81132026 -5.42852674 O 4.85694901 5.08680908 -4.63970204 H 5.78550252 5.10187067 -4.93177122 21 Lattice="30.09777372 0.0 0.0 0.0 30.09777372 0.0 0.0 0.0 30.09777372" Properties=species:S:1:pos:R:3 dft_energy_ryd=-232.28993167 molecule_idx=1409 crystal_idx=1221 pbc="F F F" H 10.88645054 13.75456660 -14.31226357 C 11.82108194 13.89274844 -14.84826928 H 12.38393181 11.86304274 -15.30174828 N 12.41549453 15.04804643 -15.12563082 N 12.55994498 12.86323350 -15.34430049 C 13.54593839 14.66031561 -15.81964666 N 13.66661884 13.32691089 -15.97866745 S 14.71563993 15.79251408 -16.48221334 H 14.70327510 15.42622146 -13.49638987 H 15.04847215 17.13773398 -13.83693426 C 15.48500811 16.13061173 -13.81190035 H 15.96456004 13.58636461 -14.84460878 C 16.05959867 15.74018325 -15.17684366 H 16.29182353 16.10939387 -13.06168982 H 16.63630478 17.78136620 -15.72209488 C 16.70067365 14.35131596 -15.12232068 H 17.12545243 14.07853869 -16.09760885 C 17.08153274 16.77887656 -15.65925399 H 17.48532040 16.50630571 -16.64480250 H 17.50595832 14.35801153 -14.36947599 H 17.91667702 16.81345618 -14.94309438 8 Lattice="15.593618880000001 0.0 0.0 0.0 15.593618880000001 0.0 0.0 0.0 15.593618880000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-114.1332451 molecule_idx=1410 crystal_idx=1222 pbc="F F F" H 6.20589425 8.36051938 -8.05636713 N 7.03095521 8.78437055 -7.61580559 H 7.16589366 9.72410527 -7.98992439 O 7.47421518 6.16676461 -6.74440598 N 8.18232451 8.02045114 -7.92846263 C 8.29547608 6.73647367 -7.46445840 H 8.76032305 8.29253710 -8.72348603 H 9.23750037 6.26736058 -7.82967218 20 Lattice="28.79700012 0.0 0.0 0.0 28.79700012 0.0 0.0 0.0 28.79700012" Properties=species:S:1:pos:R:3 dft_energy_ryd=-260.4140644 molecule_idx=1411 crystal_idx=1223 pbc="F F F" H 12.12567390 11.67045426 -15.58990874 H 12.10722764 13.88639045 -16.65296949 C 12.79617230 12.44140137 -15.21104304 C 12.78468361 13.69343129 -15.82043748 H 13.23831896 16.43263549 -16.65729026 C 13.66075269 14.72259078 -15.35465747 H 13.63393315 11.11487796 -13.66262349 C 13.64806133 12.10592826 -14.11388396 C 13.83380842 16.06197902 -15.82209766 C 14.47638314 14.36190428 -14.27973625 C 14.48543124 13.10585993 -13.66480493 C 14.76587265 16.89771662 -15.21216501 H 14.88367385 17.91308389 -15.58951893 C 15.41254626 15.20101718 -13.66671227 N 15.45520213 13.15692033 -12.62047142 C 15.58774869 16.49335064 -14.11518181 O 15.79019751 12.26228995 -11.80947643 N 16.02938967 14.44937590 -12.62278509 H 16.31085338 17.17158310 -13.66384449 O 16.91962747 14.80276732 -11.81594988 31 Lattice="31.5882126 0.0 0.0 0.0 31.5882126 0.0 0.0 0.0 31.5882126" Properties=species:S:1:pos:R:3 dft_energy_ryd=-371.40784521 molecule_idx=1412 crystal_idx=1224 pbc="F F F" H 12.27094112 14.29833022 -16.97107681 O 13.01456757 13.99803506 -16.41897140 H 13.32777287 15.96042801 -15.73816532 H 13.46144338 13.73988815 -14.17010506 C 13.89053503 15.12227874 -16.18275336 H 13.77385931 16.08713963 -18.11716618 O 14.22157483 14.29407042 -13.90611235 C 14.55261919 15.66025462 -17.45830314 H 14.56614616 16.55240472 -13.57745647 C 14.90324221 14.64740508 -15.12945088 O 15.10627120 16.92189045 -14.30439826 H 15.05620170 17.65757669 -16.75193369 O 15.19709578 14.56213951 -18.15680931 H 15.45736077 13.77669944 -15.51859786 H 15.58670900 14.97375144 -18.95492177 C 15.58805070 16.77735469 -17.13938696 C 15.86911785 15.78739411 -14.80883250 O 16.25371832 17.15200554 -18.36545571 H 17.11742042 16.68872966 -18.34116162 H 16.70470287 15.48481131 -12.81945714 C 16.59476777 16.28916979 -16.08703185 H 16.77873818 14.61990699 -17.12968705 C 17.04161107 15.49756363 -13.86356502 H 17.08443581 18.24652652 -15.32047002 H 17.47028527 14.51503865 -14.09870779 O 17.40332894 15.22490310 -16.66196622 C 17.59556645 17.29466645 -15.50994367 C 18.06341019 16.63514723 -14.17468766 H 18.08616882 17.37832723 -13.36906940 H 18.41967247 17.46612856 -16.21390108 H 19.07510307 16.22247267 -14.27289288 24 Lattice="29.56529268 0.0 0.0 0.0 29.56529268 0.0 0.0 0.0 29.56529268" Properties=species:S:1:pos:R:3 dft_energy_ryd=-327.74793349 molecule_idx=1413 crystal_idx=1225 pbc="F F F" O 13.10980477 12.27252166 -16.31397181 H 13.00420760 15.48138032 -14.26904143 H 13.17969337 17.45073521 -15.76547429 S 13.54064362 12.66790967 -14.92595987 H 13.69491268 17.93742701 -13.31353629 C 14.11251286 15.38283024 -14.23965329 C 14.26025999 17.19923499 -15.85169836 H 14.38602719 16.50359958 -16.69243760 H 14.40185660 15.13193847 -13.20744021 H 14.39667588 14.45242587 -16.21391474 C 14.55328392 14.23823256 -15.14587191 C 14.73478452 17.60547485 -13.52759787 H 14.75291185 10.62183456 -14.75582247 N 14.79287321 16.62510901 -14.61417994 H 14.81392559 18.11829385 -16.08699483 C 15.03796002 11.65890327 -14.53329309 H 15.16342218 17.16822026 -12.61594968 H 15.32629897 18.48875678 -13.80578933 H 15.26063882 11.77631393 -13.46209568 H 15.91387851 12.17463161 -16.46417425 C 16.17110883 12.19024787 -15.39365820 S 16.38580787 13.95762099 -14.90465776 O 16.62695165 13.96474640 -13.41856130 H 17.13242220 11.68447367 -15.23108853 24 Lattice="29.56529268 0.0 0.0 0.0 29.56529268 0.0 0.0 0.0 29.56529268" Properties=species:S:1:pos:R:3 dft_energy_ryd=-327.74793349 molecule_idx=1414 crystal_idx=1225 pbc="F F F" O 12.78529659 12.85727646 -16.71808697 H 12.86844308 16.36845337 -14.00907907 H 13.29331091 14.48042913 -14.84050133 H 13.42126433 17.73968506 -15.02183792 H 13.45485886 11.81353268 -14.19672661 H 13.60036934 17.79160992 -13.23719506 C 13.64841587 17.13445839 -14.11607082 S 14.24532941 13.20135083 -16.58226380 C 14.35683250 14.31724942 -15.07161724 C 14.55402654 11.83252300 -14.25906209 H 14.72450171 10.88957878 -16.24899471 H 14.76727611 16.07683008 -16.27548494 H 14.98006743 11.04964767 -13.61722471 C 15.03844527 11.78614521 -15.69773127 N 14.97703198 16.52189123 -14.18156909 S 15.11527240 13.46052486 -13.59315077 C 15.11577812 15.61562029 -15.32430241 H 15.92525230 18.23111455 -15.07532724 H 15.93815443 18.16048654 -13.28576192 C 16.01686518 17.55321241 -14.19817057 H 16.13001013 11.91229377 -15.75610686 H 16.18295631 15.37051466 -15.43912521 O 16.60718949 13.51206402 -13.78862683 H 17.00591442 17.07637031 -14.21884526 10 Lattice="17.59806972 0.0 0.0 0.0 17.59806972 0.0 0.0 0.0 17.59806972" Properties=species:S:1:pos:R:3 dft_energy_ryd=-220.95758901 molecule_idx=1415 crystal_idx=1226 pbc="F F F" O 7.08514762 8.71505419 -7.22622873 O 7.52463761 6.79315949 -8.21986466 N 7.79943565 7.94954968 -7.88151786 O 7.95896939 9.45259188 -10.23841777 C 8.96822146 9.35155143 -9.56806086 C 9.14241313 8.49373620 -8.31922346 H 9.54768380 9.09356354 -7.49617246 H 9.79370685 7.64008415 -8.53939964 H 10.01141271 10.50788102 -10.65723701 O 10.15133449 9.98579113 -9.83684023 19 Lattice="25.812100440000002 0.0 0.0 0.0 25.812100440000002 0.0 0.0 0.0 25.812100440000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-174.89780192 molecule_idx=1416 crystal_idx=1227 pbc="F F F" H 9.89543687 12.23405825 -12.47155679 H 10.03266086 13.42106591 -13.79154971 H 10.33676096 11.67242185 -14.08389613 C 10.46305765 12.50229952 -13.37631988 O 11.71103335 15.01457372 -12.87834130 C 11.92479757 12.67100296 -13.05958684 O 12.24281579 10.32089204 -13.03080012 H 12.28244457 15.79998003 -12.78392298 C 12.50296412 13.88731757 -12.85582298 C 12.73877952 11.45314279 -12.90208533 C 13.96632839 14.10610770 -12.57903251 H 14.11103926 14.25178609 -11.49218429 C 14.21294050 11.61567544 -12.52809988 H 14.27449314 11.60827098 -11.42474196 H 14.28854977 15.04156187 -13.07032156 H 14.74926986 10.72894787 -12.88992298 H 14.79651414 12.90315076 -14.16598824 C 14.80950515 12.92052652 -13.06497933 H 15.85429333 13.04090294 -12.74453209 15 Lattice="25.7590746 0.0 0.0 0.0 25.7590746 0.0 0.0 0.0 25.7590746" Properties=species:S:1:pos:R:3 dft_energy_ryd=-232.58780918 molecule_idx=1417 crystal_idx=1228 pbc="F F F" H 10.34122460 13.08630760 -13.65373408 H 10.32969592 14.59951283 -12.67259603 C 10.91039732 13.98026151 -13.36848782 H 11.12804926 14.55154727 -14.28665454 H 11.95268212 14.31783952 -10.83899419 N 12.14344569 13.57606957 -12.68670112 S 12.53451470 11.64110258 -14.47961372 N 12.63056914 14.33710529 -11.60654470 H 12.78425386 15.30815662 -11.89794526 C 12.93395032 12.55526249 -13.14827017 S 14.39494624 12.34600890 -12.14897497 H 14.43192052 10.08999886 -13.02684232 C 15.14658729 10.92025001 -12.97778305 H 15.46812279 11.18203687 -13.99350932 H 16.01254010 10.65143993 -12.35624853 25 Lattice="30.31749756 0.0 0.0 0.0 30.31749756 0.0 0.0 0.0 30.31749756" Properties=species:S:1:pos:R:3 dft_energy_ryd=-253.13707916 molecule_idx=1418 crystal_idx=1229 pbc="F F F" H 11.65867748 17.50384605 -16.77981482 O 12.09350127 15.06506117 -16.73425054 C 12.66181544 17.36131562 -16.36341377 H 12.72218889 17.82608576 -15.36883258 H 12.77535851 13.68038418 -16.40225813 C 12.95134114 15.87663529 -16.27923693 H 13.40273904 17.86339263 -17.00331531 O 13.52755819 13.10596163 -16.01263919 C 14.18930234 15.40547644 -15.67630429 C 14.43080012 13.99871740 -15.54983339 H 14.93729768 11.46992392 -14.97554867 H 14.99561256 17.37433832 -15.27467903 C 15.16653167 16.30106003 -15.18830912 C 15.60475071 13.51521403 -14.93542547 C 15.84490867 12.03945401 -14.74699282 H 16.15312010 11.83026478 -13.71259420 C 16.34145097 15.86268300 -14.60174940 C 16.53902535 14.45990492 -14.49384656 H 16.65491817 11.67873377 -15.39968001 H 17.05425704 17.85587790 -14.21009736 C 17.38002579 16.81787462 -14.07047911 H 17.55279462 16.67278003 -12.98984867 O 17.68962311 13.95835062 -13.92388692 H 18.34999825 16.70703048 -14.58570879 H 18.25853455 14.70576516 -13.65738664 21 Lattice="24.57303156 0.0 0.0 0.0 24.57303156 0.0 0.0 0.0 24.57303156" Properties=species:S:1:pos:R:3 dft_energy_ryd=-459.75214858 molecule_idx=1419 crystal_idx=1230 pbc="F F F" H 9.98867195 11.96825469 -13.05124974 H 10.13582386 11.95641051 -11.25580197 O 10.62490858 13.69052011 -14.35786562 C 10.67897213 12.05172041 -12.20817686 N 11.30408599 13.37648387 -12.21130753 N 11.39766075 14.06561771 -13.47455507 O 11.07640228 10.53062922 -14.41035714 N 11.65678727 10.96162248 -12.25472537 H 11.96841128 13.54012858 -10.25678694 N 11.92624106 10.35772869 -13.53554590 H 12.36709117 10.91279606 -10.30689818 C 12.41056604 13.53701787 -11.26438857 O 12.18222576 15.01462476 -13.52090062 C 12.77300238 11.08856055 -11.31424915 H 12.93096055 14.47900137 -11.45591474 O 12.94023390 9.66082256 -13.60603330 N 13.36611520 12.42793470 -11.31468375 H 13.53983323 10.34582740 -11.55078761 N 14.58672861 12.62495161 -12.05224062 O 15.22722734 11.60918665 -12.32947192 O 14.91265221 13.79476172 -12.26266088 25 Lattice="33.61991724 0.0 0.0 0.0 33.61991724 0.0 0.0 0.0 33.61991724" Properties=species:S:1:pos:R:3 dft_energy_ryd=-263.12758924 molecule_idx=1420 crystal_idx=1231 pbc="F F F" H 14.71158779 20.70474971 -18.72142118 H 14.82600695 18.52731740 -20.40016490 N 15.04145121 18.90791252 -19.48287572 N 15.30166822 20.29590814 -19.45338505 N 15.55826572 16.71672634 -18.94881475 C 15.63658601 18.02913646 -18.60419973 H 16.09121476 14.81309965 -18.32754175 C 16.12838013 15.87774732 -18.08322353 N 16.23375197 18.54652663 -17.50988166 H 16.26908269 20.42767382 -19.12924262 H 16.60343761 16.11854378 -14.21512502 C 16.77676949 16.28104713 -16.89567050 H 16.84134409 18.40987421 -14.62308395 C 16.80668710 17.67158181 -16.65580609 H 16.79174490 14.35540016 -14.17925194 C 17.25167768 15.29655275 -14.53288326 C 17.41853719 15.26631447 -16.03412793 C 17.52241418 18.28501768 -15.48009672 H 17.88366544 19.28119198 -15.76197960 N 18.07110233 14.32260993 -16.65197912 H 18.22274542 15.38892106 -14.01913886 H 18.36407599 17.66387636 -15.14978199 H 18.28232594 13.12758432 -14.98782912 N 18.69739159 13.36019029 -15.89803261 H 18.88089286 12.53730336 -16.46726967 14 Lattice="22.5264564 0.0 0.0 0.0 22.5264564 0.0 0.0 0.0 22.5264564" Properties=species:S:1:pos:R:3 dft_energy_ryd=-207.9745359 molecule_idx=1421 crystal_idx=1232 pbc="F F F" H 8.68469993 12.37430779 -10.73452284 H 8.70228197 10.08756212 -11.75808272 C 9.62760069 11.88118886 -10.96976816 C 9.63776772 10.60294561 -11.54136021 H 10.82691697 13.51662510 -10.22905283 C 10.83167555 12.52873179 -10.69139166 C 10.85256182 9.98683744 -11.84343977 H 10.86500141 8.99880266 -12.30538637 C 12.06190518 11.91548308 -10.98269591 C 12.07200945 10.62989622 -11.57250175 H 13.07766984 13.89013253 -10.28293614 H 13.14690304 8.64310672 -12.14856734 S 13.61397610 12.69102690 -10.61050461 S 13.63730501 9.89162779 -11.96806435 15 Lattice="24.76010376 0.0 0.0 0.0 24.76010376 0.0 0.0 0.0 24.76010376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-344.94860379 molecule_idx=1422 crystal_idx=1233 pbc="F F F" O 9.21526443 12.71662521 -13.54091892 N 10.30489386 13.25814171 -13.24970405 H 10.32550808 10.55575970 -12.75018895 O 10.56652872 14.48219319 -13.36676842 N 11.17359626 11.08275747 -12.55251445 C 11.33155909 12.43716455 -12.74690754 N 12.25881067 10.49480865 -12.07204377 H 12.71120253 14.76799191 -12.70723202 C 12.64340879 12.76643190 -12.35394678 N 13.24016896 13.96932091 -12.36770854 C 13.15676426 11.49426157 -11.94445890 H 14.20528063 14.02131768 -12.05146261 N 14.48339371 11.24636942 -11.44687729 O 14.81022920 10.09915264 -11.12976347 O 15.22635753 12.26067017 -11.37247097 11 Lattice="19.128886559999998 0.0 0.0 0.0 19.128886559999998 0.0 0.0 0.0 19.128886559999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-181.8489703 molecule_idx=1423 crystal_idx=1233 pbc="F F F" O 7.53403215 10.35067941 -10.42503262 N 7.90933333 9.00522452 -10.40045769 N 8.52448191 11.16405245 -9.86913858 C 9.10292760 8.99192931 -9.84054718 H 9.41234603 6.98932889 -9.85443105 C 9.48621578 10.33619736 -9.51061717 N 9.90039860 7.86484837 -9.67027295 N 10.65240536 10.69689519 -8.84394652 H 10.37660567 7.84416636 -8.76846856 H 10.79030030 11.70490369 -8.78804299 H 11.48266914 10.22349030 -9.20076057 25 Lattice="32.752452600000005 0.0 0.0 0.0 32.752452600000005 0.0 0.0 0.0 32.752452600000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-505.65426735 molecule_idx=1424 crystal_idx=1234 pbc="F F F" O 12.32645378 14.69995538 -14.48941937 H 12.15667014 14.20678761 -15.32224853 C 13.22251126 15.69662563 -14.73084834 O 13.59267962 16.45747713 -13.84243347 N 13.38091060 15.02150697 -17.10460680 C 13.73103987 15.82000548 -16.11345243 O 14.06909184 15.45216161 -18.19953455 C 14.67444979 16.79010347 -16.60295298 N 14.89110411 16.55964052 -17.89715680 H 15.12036488 17.68538387 -14.86248808 N 15.24833754 17.78232152 -15.87015846 H 16.04301419 19.19739936 -17.20982398 C 16.37168417 18.56398733 -16.37519327 H 16.70034789 19.20005067 -15.54241072 N 17.49529863 17.78089370 -16.87726571 H 17.62510333 17.68260490 -17.88483796 N 17.85083344 16.56251687 -14.84752250 C 18.06874060 16.79077128 -16.14197591 O 18.67276864 15.45569143 -14.54229704 C 19.01273726 15.81986937 -16.62899028 N 19.36221898 15.02309738 -15.63563307 O 19.15367294 16.45377333 -18.90063945 C 19.52266261 15.69431984 -18.01073210 H 20.58740247 14.20477272 -17.41617457 O 20.41858345 14.69696465 -18.24988560 20 Lattice="24.78942144 0.0 0.0 0.0 24.78942144 0.0 0.0 0.0 24.78942144" Properties=species:S:1:pos:R:3 dft_energy_ryd=-266.82033921 molecule_idx=1425 crystal_idx=1235 pbc="F F F" O 9.82106888 12.14772733 -13.02682271 H 10.33886899 11.92032242 -10.94370223 H 10.47564834 14.07343223 -12.29385113 C 10.76463040 11.88702298 -11.95424451 C 10.84082951 13.14209100 -12.74345768 H 11.47126735 10.08267123 -13.01057173 H 11.63112383 12.90739755 -14.78927619 C 11.74161691 10.76541103 -12.19549916 C 11.89216816 13.32282497 -13.80811643 O 12.26754835 10.12707258 -11.00235833 O 12.53771221 14.62304638 -13.84300679 C 13.17153571 10.91495899 -11.82129008 C 13.32377931 13.46998830 -13.44085941 H 13.53544464 12.26327082 -10.11232710 H 13.67110188 14.40988767 -11.47591379 C 13.67152151 12.19401842 -11.19890639 C 13.74879275 13.44607655 -11.99429485 H 13.92851313 10.33663875 -12.36585889 H 14.09328778 13.15721931 -14.15769457 O 14.94636280 12.68174387 -11.69477047 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1426 crystal_idx=1236 pbc="F F F" H 4.33148894 4.57302141 -4.94745080 O 5.23601113 4.78599986 -5.23731142 H 5.43249994 5.64097874 -4.81523779 23 Lattice="25.77193416 0.0 0.0 0.0 25.77193416 0.0 0.0 0.0 25.77193416" Properties=species:S:1:pos:R:3 dft_energy_ryd=-186.31515731 molecule_idx=1427 crystal_idx=1236 pbc="F F F" H 11.23709490 13.09292341 -13.40549041 H 11.33871042 10.93951496 -14.69430148 H 11.76282449 12.30033649 -15.75104538 H 11.84422512 10.98285640 -12.24729930 H 11.92221114 14.82934451 -14.85961564 C 12.08583202 11.72617565 -14.87217796 C 12.21700852 12.61100380 -13.63153766 H 12.44767160 14.99222800 -12.35958109 C 12.61676986 11.74137038 -12.43285534 N 12.77323495 12.54038863 -11.21509572 N 12.92682462 14.57689720 -14.89419755 H 13.08801575 14.08847730 -15.77763613 H 13.05295990 11.25133296 -15.09506712 H 12.98815930 12.18318301 -9.26866562 N 13.11016374 11.65518058 -10.13769436 N 13.24150367 13.66627870 -13.83072757 C 13.39625618 14.46603656 -12.60766295 H 13.56604042 11.21718080 -12.69044082 C 13.79406812 13.57689450 -11.43276339 H 13.87421243 14.18165628 -10.51683862 H 14.11368391 11.40066413 -10.19725305 H 14.16852186 15.22210562 -12.79899682 H 14.78557211 13.10953502 -11.63462092 29 Lattice="32.92941708 0.0 0.0 0.0 32.92941708 0.0 0.0 0.0 32.92941708" Properties=species:S:1:pos:R:3 dft_energy_ryd=-385.92871275 molecule_idx=1428 crystal_idx=1237 pbc="F F F" H 15.01597755 13.02334698 -18.99772729 H 15.13908094 19.20432789 -14.09159084 H 15.28212418 14.80894351 -20.37556472 O 15.29568298 13.35377003 -18.12428451 H 15.63951222 18.83603419 -16.42655434 C 15.69852175 15.31060510 -19.50034112 C 15.74955509 14.64870974 -18.27269515 O 15.88542267 17.29268241 -14.03719252 H 16.15982405 17.12617504 -20.56727992 C 16.08548250 18.69277518 -14.30275545 C 16.17973430 16.61503916 -19.60303119 H 16.15335989 13.52608743 -15.84748001 C 16.26412132 15.30572193 -17.12701335 C 16.37938308 14.59030252 -15.87480031 C 16.51746806 18.76078154 -15.77424980 C 16.69216442 17.27538062 -18.47882526 O 16.66398579 13.18915175 -13.54933832 C 16.71140852 16.64875607 -17.22444676 C 16.78047674 15.20068377 -14.74139790 N 16.93030646 14.40549671 -13.51181545 H 16.87372929 19.09047928 -13.63454234 C 17.04214670 16.66396125 -14.64675000 H 17.10602317 18.87721189 -19.48213975 O 17.20637226 18.56149665 -18.56516063 O 17.33048444 15.00738877 -12.49644082 H 17.17463448 19.61052690 -15.99137309 C 17.24259727 17.38894065 -16.01483823 H 17.91910514 16.84997107 -14.00163122 H 18.31686562 17.57080286 -16.17429065 17 Lattice="28.89633096 0.0 0.0 0.0 28.89633096 0.0 0.0 0.0 28.89633096" Properties=species:S:1:pos:R:3 dft_energy_ryd=-377.82634809 molecule_idx=1429 crystal_idx=1238 pbc="F F F" H 10.35304722 15.67051782 -15.54889408 H 11.24012619 13.17824871 -15.29764306 C 11.35635118 15.35769032 -15.27585841 C 11.83995653 14.07116429 -15.14003121 S 12.56113324 16.56029135 -14.95582939 C 13.20447985 14.08807070 -14.77118190 C 13.74605934 15.35789031 -14.63149267 O 14.13619524 12.09815162 -13.22658256 S 14.44690569 12.83316010 -14.44694800 O 14.75758029 12.09817907 -15.66716040 C 15.14773232 15.35789023 -14.26229860 C 15.68931282 14.08806879 -14.12260782 S 16.33265912 16.56028962 -13.93796021 C 17.05383417 14.07116412 -13.75375993 C 17.53743976 15.35768669 -13.61793123 H 17.65366607 13.17824666 -13.59614924 H 18.54074546 15.67051410 -13.34489580 26 Lattice="42.3394398 0.0 0.0 0.0 42.3394398 0.0 0.0 0.0 42.3394398" Properties=species:S:1:pos:R:3 dft_energy_ryd=-426.80622713 molecule_idx=1430 crystal_idx=1239 pbc="F F F" H 16.02637728 22.73398804 -19.08814995 H 17.04813057 20.90448806 -20.20496636 H 17.06752757 20.41028930 -18.49625062 C 17.08301502 22.57651103 -18.81822186 H 17.17237313 22.70557170 -17.72813054 H 17.42210297 24.57067874 -19.67487199 C 17.46021505 21.14212209 -19.21550472 C 17.97010858 23.63451120 -19.50376632 S 18.60008108 23.14765317 -21.15765031 H 18.85162424 23.86001424 -18.88962696 S 19.25905505 20.80394510 -19.29507838 C 19.69000102 21.85191347 -20.66585397 N 20.78751141 21.71493796 -21.35691557 N 21.54815001 20.62090346 -20.97881838 C 22.64597438 20.48386999 -21.67004046 S 23.07675134 21.53188520 -23.04073547 H 23.48420027 18.47580701 -23.44618853 S 23.73572223 19.18816249 -21.17817021 C 24.36570793 18.70130985 -22.83204964 C 24.87559461 21.19368485 -23.12030051 H 24.91371242 17.76512791 -22.66094218 H 25.16344622 19.63023894 -24.60768800 C 25.25280410 19.75930336 -23.51759813 H 25.26829351 21.92553697 -23.83956684 H 25.28768293 21.43131515 -22.13085279 H 26.30944041 19.60183405 -23.24766444 22 Lattice="32.4132354 0.0 0.0 0.0 32.4132354 0.0 0.0 0.0 32.4132354" Properties=species:S:1:pos:R:3 dft_energy_ryd=-262.85972479 molecule_idx=1431 crystal_idx=1240 pbc="F F F" H 15.38198428 12.05271602 -18.59437928 O 15.51143858 12.49428013 -17.73405282 H 15.77083833 14.84279368 -19.33693805 N 15.70343826 13.83641881 -18.11170067 H 15.81928920 13.15195629 -15.49548886 O 15.89430476 15.80372246 -19.67461108 C 15.91494029 14.64115486 -17.08407781 C 15.95420748 14.20972875 -15.70472132 N 16.10633455 16.61343950 -18.60694528 H 16.18322470 14.76469590 -13.66947335 C 16.15745286 15.10821346 -14.70560162 C 16.11822293 16.07190780 -17.39925501 C 16.34719902 16.51920636 -14.94923547 C 16.34205733 17.01070586 -16.28353782 H 16.53019569 17.01989609 -12.85712249 C 16.53491383 17.41461215 -13.87472622 H 16.54347996 18.76219606 -17.52135959 C 16.54062168 18.38811318 -16.49925958 C 16.71618809 18.77396006 -14.10492154 C 16.72279731 19.25642298 -15.42513205 H 16.85232816 19.45884867 -13.26799575 H 16.86984691 20.32031508 -15.61476869 26 Lattice="29.504963880000002 0.0 0.0 0.0 29.504963880000002 0.0 0.0 0.0 29.504963880000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-329.38039569 molecule_idx=1432 crystal_idx=1241 pbc="F F F" H 12.72294235 16.31397145 -15.13038318 H 12.99835000 15.21102913 -16.51993289 H 13.03800282 13.09775550 -12.61612482 H 13.37066184 15.42560521 -12.98617565 C 13.39984744 16.06131921 -15.95826991 H 13.47534654 16.92398573 -16.63279666 C 14.08911719 13.39115942 -12.49476322 C 14.29204821 14.82570862 -13.02567912 O 14.29088376 13.71840610 -17.84333714 H 14.34967323 13.30825049 -11.43295346 H 14.59406094 11.52303125 -13.59886226 N 14.70222601 14.61749963 -14.42323131 H 14.73558870 17.32768753 -13.92401276 C 14.79525349 15.73574314 -15.40899645 C 14.98351458 12.52844999 -13.40572197 C 15.07038042 13.33074688 -14.68749856 H 15.07725902 15.36595687 -12.47061616 C 15.40014941 16.96613984 -14.71870836 H 15.52219860 17.76295031 -15.46185802 N 15.48034774 12.79882516 -15.81160268 S 15.55598536 13.78419664 -17.13542778 N 15.71022592 15.36143141 -16.50334792 H 16.00204511 12.41956711 -13.00044537 H 16.37991871 16.72691757 -14.27987942 H 16.69264174 15.47074610 -16.23372463 O 16.80261477 13.53420358 -17.82693445 35 Lattice="37.54790424 0.0 0.0 0.0 37.54790424 0.0 0.0 0.0 37.54790424" Properties=species:S:1:pos:R:3 dft_energy_ryd=-413.46666196 molecule_idx=1433 crystal_idx=1242 pbc="F F F" O 15.66916481 17.72794081 -21.59180411 H 16.05977827 19.96466546 -16.00843493 O 16.28015398 17.92144053 -17.88411072 C 16.73319425 17.45341801 -21.01250101 H 16.69002000 15.27246393 -21.17456826 O 16.99887903 19.84721796 -20.70278209 C 16.95031680 20.46185487 -16.38767220 C 17.20928833 16.11330951 -20.71539407 C 17.24034894 18.63720479 -18.12905572 H 16.15203254 19.63117391 -21.16474143 H 17.29729190 21.38750222 -15.93322218 C 17.67441886 18.60040550 -20.63454177 C 17.60006048 19.90250614 -17.42001032 C 18.30658867 18.39287495 -19.22969977 H 18.08832777 22.75700524 -18.78389408 C 18.25850027 15.93737813 -19.86837625 H 18.51977247 18.57702985 -21.35307036 N 18.76114338 20.37183191 -18.05229866 H 18.62773742 14.92687265 -19.67575494 C 18.90980914 16.99568350 -19.11396231 C 19.29070660 19.56553996 -19.04955586 C 19.16522381 22.58510435 -18.64253721 O 19.37457552 21.54067150 -17.63495309 H 19.64962397 23.47185154 -18.21824162 H 19.64534556 22.29039569 -19.58518684 C 19.93136679 16.66020327 -18.28319095 H 20.17732084 18.45887484 -17.12204090 O 20.30281378 19.80378102 -19.70477426 H 20.24313517 15.61037577 -18.31548396 C 20.70186117 17.51865136 -17.33325470 H 20.77324167 16.97820334 -16.37460218 C 22.12940764 17.81692959 -17.84629151 H 22.08170749 18.38961430 -18.78060228 H 22.68093791 16.88399510 -18.02961315 H 22.68494116 18.40506494 -17.10281245 31 Lattice="40.9161564 0.0 0.0 0.0 40.9161564 0.0 0.0 0.0 40.9161564" Properties=species:S:1:pos:R:3 dft_energy_ryd=-325.60458864 molecule_idx=1434 crystal_idx=1243 pbc="F F F" H 14.72380346 20.12137252 -20.17852902 H 14.64440083 21.76686234 -18.30683486 C 15.62982268 20.36470567 -19.62311821 C 15.58698033 21.28882980 -18.57362100 H 16.87873069 19.04092356 -20.78905779 C 16.83951768 19.75324903 -19.96304586 C 16.75612566 21.59828621 -17.86845953 H 16.72720127 22.32882555 -17.05942453 C 18.01154742 20.04671545 -19.25019960 C 17.96382837 20.97980856 -18.20156539 H 19.13025977 18.56781649 -20.35243668 H 18.87845452 21.23173959 -17.66388934 C 19.30055036 19.37843430 -19.63106718 H 19.86396799 18.99652592 -18.76765682 O 19.73194131 21.27877774 -21.49523366 S 20.45272684 20.55181119 -20.45308660 O 21.17332047 21.27955611 -19.41111492 H 21.04188373 18.99623209 -22.13784795 C 21.60523375 19.37839416 -21.27453348 H 22.02724581 21.23174046 -23.24171228 H 21.77554500 18.56793847 -20.55294020 C 22.94184226 20.97984227 -22.70410840 C 22.89413067 20.04668158 -21.65542569 H 24.17846994 22.32881222 -23.84625918 C 24.14954210 21.59827577 -23.03718820 C 24.06627472 19.75326448 -20.94254703 H 24.02700262 19.04097764 -20.11655198 C 25.31874201 21.28876249 -22.33205742 C 25.27579572 20.36474830 -21.28258062 H 26.26128281 21.76683398 -22.59889195 H 26.18195053 20.12137764 -20.72713624 31 Lattice="40.9161564 0.0 0.0 0.0 40.9161564 0.0 0.0 0.0 40.9161564" Properties=species:S:1:pos:R:3 dft_energy_ryd=-325.60458864 molecule_idx=1435 crystal_idx=1243 pbc="T T T" H 14.72373472 20.78430762 20.72713624 H 14.64440244 19.13885128 22.59889195 C 15.62988953 20.54093696 21.28258062 C 15.58694324 19.61692277 22.33205742 H 16.87868263 21.86470762 20.11655198 C 16.83941053 21.15242078 20.94254703 C 16.75614315 19.30740949 23.03718820 H 16.72721531 18.57687304 23.84625918 C 18.01155458 20.85900368 21.65542569 C 17.96384299 19.92584299 22.70410840 H 19.13014025 22.33774679 20.55294020 H 18.87843944 19.67394480 23.24171228 C 19.30045150 21.52729110 21.27453348 H 19.86380152 21.90945317 22.13784795 O 19.73236478 19.62612915 19.41111492 S 20.45295841 20.35387407 20.45308660 O 21.17374394 19.62690752 21.49523366 H 21.04171726 21.90915934 18.76765682 C 21.60513489 21.52725096 19.63106718 H 22.02723073 19.67394567 17.66388934 H 21.77542548 22.33786877 20.35243668 C 22.94185688 19.92587670 18.20156539 C 22.89413783 20.85896981 19.25019960 H 24.17848398 18.57685971 17.05942453 C 24.14955959 19.30739905 17.86845953 C 24.06616757 21.15243623 19.96304586 H 24.02695456 21.86476170 20.78905779 C 25.31870492 19.61685546 18.57362100 C 25.27586257 20.54097959 19.62311821 H 26.26128442 19.13882292 18.30683486 H 26.18188179 20.78431274 20.17852902 28 Lattice="40.3914546 0.0 0.0 0.0 40.3914546 0.0 0.0 0.0 40.3914546" Properties=species:S:1:pos:R:3 dft_energy_ryd=-415.92323463 molecule_idx=1436 crystal_idx=1244 pbc="F F F" H 17.01003354 21.07390936 -24.19824079 H 17.03523995 19.30123400 -24.16654999 C 17.67710476 20.19649993 -24.19741900 S 18.28544217 20.27792361 -21.33417452 H 18.44138543 21.06559054 -26.07155687 H 18.44296371 19.29799072 -26.05666422 C 18.62955399 20.18720511 -25.44174136 C 18.63923719 20.23142621 -23.04297834 S 19.22092204 20.22594950 -18.19263487 H 19.71567133 21.00417463 -15.09761090 H 19.73541468 19.23511207 -15.14515239 C 19.93059418 20.23605210 -23.42655043 C 19.99497021 20.26411488 -20.84514855 C 20.10731662 20.19765115 -24.91850024 C 20.28402707 20.13518304 -15.46607002 C 20.38307480 20.24866297 -19.53976062 C 20.45490828 20.17791855 -16.95878540 H 20.66593337 19.30286587 -25.23722876 H 20.66838178 21.07194713 -25.28565750 S 21.16035535 20.29371881 -22.18924041 C 21.74467281 20.19823941 -17.34596100 C 21.76357381 20.13802468 -14.94752072 H 21.94339492 21.01016650 -14.30639729 H 21.96186243 19.24349268 -14.34436016 S 22.09365283 20.27133400 -19.05444910 C 22.71114881 20.17678602 -16.19501255 H 23.35591727 21.07061960 -16.19161678 H 23.37509915 19.29805941 -16.23486961 28 Lattice="37.19672712 0.0 0.0 0.0 37.19672712 0.0 0.0 0.0 37.19672712" Properties=species:S:1:pos:R:3 dft_energy_ryd=-290.58328046 molecule_idx=1437 crystal_idx=1245 pbc="F F F" H 15.14820547 17.97289158 -20.78259971 H 15.32470047 17.14808935 -19.20104993 C 15.80585230 17.34491972 -20.16566538 H 15.93397429 16.38388135 -20.68863284 H 16.54883815 18.04428847 -22.55096348 O 16.95534208 17.58000134 -17.57747288 C 17.13905197 17.99973097 -19.93359284 H 17.44593819 19.57720144 -22.75233772 C 17.51141790 18.53963576 -22.39099369 H 17.56266121 19.50831167 -16.16571695 C 17.59923879 18.04314211 -18.53887743 C 17.91254072 18.51724955 -20.94379411 H 18.27536893 18.05008110 -23.01158668 H 18.55492541 19.85235470 -13.90700240 C 18.61224032 19.29311823 -15.98338516 N 18.85793178 18.66884738 -18.34800111 C 19.17501106 19.47089842 -14.71786917 C 19.18851543 19.05617241 -20.57120305 C 19.41378675 18.81936874 -17.02887947 N 19.65468072 19.13019572 -19.35210382 O 19.99041471 19.53272118 -21.58208817 C 20.52340103 19.16972176 -14.48984579 C 20.76422670 18.52022024 -16.81422291 H 20.80672590 19.86185712 -21.15232408 H 20.95616652 19.30613847 -13.49851867 C 21.31438623 18.69494966 -15.54173027 H 21.36839565 18.16369351 -17.64637158 H 22.36533897 18.45959567 -15.37244829 42 Lattice="49.955739120000004 0.0 0.0 0.0 49.955739120000004 0.0 0.0 0.0 49.955739120000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-530.16179755 molecule_idx=1438 crystal_idx=1246 pbc="F F F" H 22.27267992 26.38888681 28.45012509 H 22.53396580 27.28589941 31.41159155 C 23.36889179 26.37991008 28.44939834 C 23.36079192 27.38820272 30.71244016 H 23.39999457 28.48387481 27.63105131 H 23.61298033 24.31923552 24.66835908 O 23.60831306 24.07771563 27.58459989 H 23.74217880 29.54044084 30.53465593 C 23.88221964 25.27338661 27.53740637 H 23.97940888 25.24150834 30.31586103 C 23.96050487 28.50653691 30.27761859 C 23.97481615 26.25373514 29.90108417 C 24.06298506 27.67043282 27.94808586 H 24.12300275 21.29205248 20.96124313 O 24.24502283 22.02897253 23.83169897 H 24.24180032 25.85468616 23.94553500 C 24.50935781 24.87753077 24.36915337 O 24.62575391 23.22641771 20.27769783 N 24.76561054 25.84577166 26.61236263 C 24.93894835 28.05367557 29.20140878 C 24.94125228 27.22700455 26.78529206 C 25.00342094 22.72252209 23.16260967 C 25.00468330 21.90194345 20.74415608 N 25.18485489 24.10273233 23.33756413 O 25.32777042 26.73248844 29.66917255 C 25.44216195 25.07290399 25.57999073 H 25.71071477 24.09575156 26.00289428 O 25.69576509 27.92289325 26.11446277 H 25.81589054 28.66921822 28.98119474 C 25.88073263 22.27681814 22.00012321 C 25.98248485 21.44429326 19.66927828 C 25.98248392 23.69657908 20.04985138 H 25.98562373 24.70946639 19.63666103 C 26.07234460 24.67235214 22.41478322 H 26.19406463 20.40941084 19.41064297 O 26.35077685 25.86690399 22.36891675 H 26.33781977 25.63240188 25.28105146 H 26.53824327 21.45848210 22.31586835 C 26.59092409 22.55933694 19.23810316 C 26.58326481 23.56442241 21.50295537 H 27.41997560 22.65731006 18.54097722 H 27.67941093 23.54978363 21.50596468 41 Lattice="38.977220519999996 0.0 0.0 0.0 38.977220519999996 0.0 0.0 0.0 38.977220519999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-441.76223175 molecule_idx=1439 crystal_idx=1247 pbc="F F F" H 15.75634609 20.02029056 -16.88953405 H 16.51416753 21.05556503 -18.08040754 C 16.73601876 20.36074971 -17.25515656 H 16.79788767 18.41214820 -18.20936263 H 17.01907392 22.13980388 -16.06796695 H 17.22383021 20.64171634 -15.16167996 H 17.39712353 18.46143776 -22.56752180 C 17.44934126 21.12734082 -16.12404364 C 17.51046840 19.15159901 -17.81748501 S 17.54460217 20.40292080 -20.26946082 H 18.08658412 18.65666206 -17.01885705 H 18.24222174 20.80240476 -22.49447775 C 18.43965243 18.65665812 -22.28076313 C 18.48654199 19.48890961 -18.96116746 C 18.57674743 20.07963992 -21.73767851 H 18.71728049 17.91337122 -21.51889735 H 18.79491747 18.54252466 -19.42804299 H 18.82401828 22.17213501 -18.22254271 C 18.98132194 21.23017524 -16.25408296 H 19.33230330 22.02620787 -15.58085921 S 19.41808746 18.37169850 -23.80048131 H 19.43876375 20.30209547 -15.87759055 C 19.51466804 21.50992211 -17.67495342 H 19.62255528 20.31737965 -21.49599084 C 19.75454139 20.26426713 -18.55308223 H 20.26465182 20.60015226 -19.46838188 H 20.47593405 22.03782630 -17.59828830 H 20.65073495 17.57942330 -19.47778707 H 20.69798106 16.99952541 -21.57603735 S 20.96508831 19.17144155 -17.67190125 C 21.11017622 18.49077389 -23.11912286 H 21.19510162 19.42251266 -22.54415903 C 21.50279851 17.27799926 -22.27018834 C 21.52396281 18.04502168 -18.99931910 H 21.69258170 16.40705538 -22.91215291 H 21.77800550 18.58663592 -23.98538833 H 21.93483111 19.55174319 -20.52266612 H 22.06982976 17.24703613 -18.47658338 C 22.43715787 18.70382539 -20.03480448 S 23.04017783 17.53923616 -21.31368687 H 23.34200384 19.09224952 -19.54752765 85 Lattice="53.09061408 0.0 0.0 0.0 53.09061408 0.0 0.0 0.0 53.09061408" Properties=species:S:1:pos:R:3 dft_energy_ryd=-885.07413019 molecule_idx=1440 crystal_idx=1248 pbc="F F F" H 20.68431906 26.64671347 30.13534862 H 21.54519835 24.46602077 29.19501131 H 21.67847853 28.12394546 30.05794929 C 21.71180753 27.03246955 30.18969011 H 22.09134281 26.82173403 31.20145265 H 22.18316351 26.60458221 28.13367873 C 22.57356165 24.83778502 29.30980616 C 22.59639057 26.36081935 29.12699441 H 22.92341859 24.56448345 30.31703805 H 23.20368055 24.32220862 28.57571574 C 23.67974400 25.80292371 24.52075852 C 23.78987038 26.38802026 25.79242976 H 23.85204997 28.06871154 29.23820926 C 23.84782935 26.61853480 23.32722054 C 24.01627393 26.97667588 29.17058077 C 24.05557762 27.80976277 25.90773458 C 24.09907451 27.99012222 23.44246986 C 24.19553688 28.60259666 24.75819404 C 24.29202501 24.51836802 24.28064376 C 24.45690996 25.71759613 26.87843216 H 24.50971708 26.62935324 31.36324814 C 24.57183296 25.82600846 22.34737893 C 24.84617015 24.52496041 22.93871581 C 24.87487170 26.61338466 30.33746396 C 24.90037216 28.00903638 27.05019089 C 24.95356512 26.74527447 27.90471535 C 24.98639538 23.88792698 25.32479224 C 25.06651192 24.50089544 26.63461842 C 25.08714552 28.62505460 22.58672745 C 25.22954350 29.60954731 24.71830557 C 25.52610520 26.43571669 21.52269834 C 25.78633548 29.62703511 23.37844715 C 25.78891597 27.86189577 21.64496161 C 25.89087031 28.96806312 27.01801709 C 26.06618011 23.88508452 22.68282609 C 26.07002183 29.77739348 25.83136223 C 26.14982810 26.34925493 30.01678428 C 26.24741777 23.22015807 25.05554240 C 26.40221834 24.19896403 27.18888467 C 26.41550462 26.40894204 28.50902669 C 26.77617716 23.21072540 23.75950607 C 26.78889404 25.76809193 21.25703600 O 26.94628077 26.53511968 32.23133948 C 27.05189501 24.51484816 21.82591619 C 27.07280935 25.13758968 27.94654496 C 27.11655325 23.41346677 26.20158898 C 27.16130254 29.82593355 23.19537984 C 27.21394813 28.07287091 21.45567891 C 27.22848436 28.67232941 27.57231196 C 27.23185568 26.04188407 30.98464760 H 27.35873813 26.31870889 34.20584750 C 27.49869704 27.44397837 28.14662134 C 27.49387460 29.98500068 25.63857710 C 27.83207522 26.77960997 21.21438699 C 27.88570794 29.03797176 22.21728610 C 27.93302092 26.22641593 33.27557678 C 28.03025126 30.01658438 24.34698771 C 28.20202785 23.41475599 23.55914855 C 28.20350100 29.30635328 26.70954535 O 28.25959675 25.42455417 30.71023442 H 28.26618243 25.18879982 33.14133639 C 28.37301358 24.22430408 22.36804327 C 28.47258685 25.36092875 27.71131666 C 28.49420471 23.59385879 26.00688378 C 28.73529714 26.78088807 27.83663751 H 28.78324599 28.22799288 33.36201889 C 29.04406168 23.60262416 24.66391497 C 29.10131142 26.50035413 21.73684523 C 29.11383857 27.18708996 33.24458501 C 29.18986097 24.59290288 26.78405238 C 29.20619179 28.74756375 22.76025040 C 29.29687017 29.35570715 24.07297847 C 29.37831499 25.19881935 22.32123183 C 29.43348870 28.68342531 26.44667510 H 29.67005329 27.08545539 32.30456880 C 29.70631276 27.38901825 27.02567942 H 29.79308957 26.94519968 34.07581645 C 29.80270188 27.50287417 22.52162427 C 29.98541022 28.70264837 25.10431650 C 30.09007036 24.61336481 24.61459580 C 30.18186819 25.22601084 25.92956781 C 30.25250293 25.39673905 23.46509033 C 30.43592911 26.59637625 26.04828599 C 30.51541686 26.82199649 23.58859274 C 30.60668756 27.41021992 24.85684327 3 Lattice="10.00087452 0.0 0.0 0.0 10.00087452 0.0 0.0 0.0 10.00087452" Properties=species:S:1:pos:R:3 dft_energy_ryd=-143.91664672 molecule_idx=1441 crystal_idx=1248 pbc="F F F" S 3.86022488 5.02799024 -6.06786069 C 4.99992902 4.99990707 -4.99993238 S 6.13984609 4.97210269 -3.93220692 21 Lattice="24.38955792 0.0 0.0 0.0 24.38955792 0.0 0.0 0.0 24.38955792" Properties=species:S:1:pos:R:3 dft_energy_ryd=-234.45615691 molecule_idx=1442 crystal_idx=1249 pbc="F F F" H 10.01687020 12.89477472 -12.15467535 H 10.31658984 10.94251735 -9.43781105 H 10.31084678 11.66918360 -13.43925811 O 10.60285597 10.92342683 -10.36703120 C 10.77312309 12.45803764 -12.83408038 O 11.28681458 13.46207892 -13.72851331 H 11.40040327 12.86675342 -10.15028936 C 11.68925513 11.86650642 -10.51862374 H 11.89460979 9.96600287 -13.00045437 H 11.92708113 14.75287166 -12.21612134 C 12.00257876 11.95440465 -12.00728166 C 12.35348174 14.06144332 -12.96947993 H 12.58614570 11.52938306 -9.96994089 C 12.63014778 10.65890253 -12.57699456 H 13.01348191 14.60906929 -13.65534160 N 13.05865739 12.98553980 -12.27312819 H 13.21953069 10.14552910 -11.79077877 O 13.49179361 11.11335937 -13.63430681 C 14.09124605 12.29080619 -13.06484386 H 14.47724377 12.92117414 -13.87791614 H 14.91456139 11.98555381 -12.39044802 32 Lattice="42.47618508 0.0 0.0 0.0 42.47618508 0.0 0.0 0.0 42.47618508" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.57035293 molecule_idx=1443 crystal_idx=1250 pbc="F F F" H 18.36222611 22.24461678 22.42811235 O 18.85717633 23.22220712 20.23097983 H 18.78696204 22.98910467 24.85655614 H 18.80531747 20.58854601 22.91139393 C 19.20303236 21.54639974 22.53858909 C 19.62301421 22.24623459 20.22078735 N 19.77274341 21.32883009 21.21277884 H 19.29503916 21.36470949 25.32528075 C 19.66326675 22.32462251 24.92661612 H 20.62313776 23.05999830 23.12856618 C 20.23850691 22.10576037 23.52460643 H 20.27022006 22.75012502 18.34409571 H 20.52339181 20.63730030 21.06896821 N 20.42500571 22.03652770 19.05414787 H 20.28778317 23.05245957 26.89783961 H 21.01994363 23.91818131 25.52549532 C 20.69592158 22.92967529 25.88425683 H 21.09578421 21.41265334 23.58388606 C 21.48516834 21.19196391 18.81522120 N 21.77485598 20.22664985 19.72244501 H 21.58980454 22.29026114 25.95087085 N 22.15795139 21.41847029 17.66710985 H 22.50578442 17.48961656 20.17527446 H 22.98658779 18.67619038 21.40061494 C 22.83634362 19.45171524 19.40779032 C 23.16851467 18.34734039 20.36971785 C 23.20222696 20.58586381 17.47712129 N 23.59269720 19.57884236 18.31061004 H 23.73353415 21.52407880 15.72662394 H 24.20660700 18.02149099 20.24217965 N 23.94527216 20.75814580 16.35403517 H 24.76709186 20.18233100 16.21834134 44 Lattice="48.58352352 0.0 0.0 0.0 48.58352352 0.0 0.0 0.0 48.58352352" Properties=species:S:1:pos:R:3 dft_energy_ryd=-460.77174021 molecule_idx=1444 crystal_idx=1251 pbc="F F F" H 19.98351685 25.78726939 20.65166953 C 20.77921937 25.77681237 21.39537104 S 21.13975930 24.33476791 22.29543231 N 21.54444350 26.80863012 21.66997505 C 22.46298493 26.46971199 22.63995884 C 22.41504579 25.17638965 23.11766593 H 22.56505571 24.39070931 25.08152542 H 22.72261193 19.84627166 21.03734258 H 22.91716409 20.89612144 23.28537657 H 23.15974005 27.22636584 22.99725022 C 23.24711670 20.79573676 21.15010012 C 23.21954768 24.56085377 24.21444372 C 23.35555682 21.38582300 22.41281683 H 23.47894929 24.39187898 27.01546440 H 23.64667154 25.44564650 29.24630410 H 23.79400937 22.48384315 24.69084635 H 23.73028360 20.96426832 19.05011332 C 23.81280011 21.42349275 20.03549867 C 23.99480560 25.34782076 27.11960836 C 24.09334615 25.93859353 28.38235820 C 24.02146289 22.61025955 22.58507810 C 24.06747888 23.24170980 23.94592413 C 24.51044071 25.33425847 24.63124652 C 24.55664722 25.96726545 25.99133017 C 24.48500599 22.64154465 20.19422382 C 24.58361813 23.23086674 21.45761379 C 24.76510071 27.15708637 28.53947285 H 24.84766077 27.61764257 29.52423539 H 24.78342430 26.09136696 23.88531372 H 24.93204534 23.13516465 19.33087330 H 25.09992376 24.18645243 21.56288172 C 25.22225140 27.19205459 26.16212715 C 25.35832272 24.01479937 24.36365937 C 25.33048117 27.78368832 27.42406744 H 25.41496545 21.34985037 25.58137181 H 25.66054241 27.68091915 25.28907699 H 25.85480290 28.73337287 27.53552691 H 26.01382087 24.18437975 23.49724048 C 26.16147686 23.39912469 25.46134275 C 26.11212361 22.10587598 25.93912179 N 27.02982929 21.76619849 26.90965266 S 27.43706811 24.23964880 26.28421385 C 27.79576802 22.79727004 27.18455002 H 28.59111378 22.78619622 27.92873725 20 Lattice="26.5687506 0.0 0.0 0.0 26.5687506 0.0 0.0 0.0 26.5687506" Properties=species:S:1:pos:R:3 dft_energy_ryd=-246.82431753 molecule_idx=1445 crystal_idx=1252 pbc="F F F" H 11.74517082 13.60976337 -13.96053764 H 12.05727756 10.86041890 -15.11549078 O 12.10166390 10.97386621 -14.14929830 H 12.26216980 12.05166815 -11.89946220 C 12.77896527 13.38984572 -14.26954515 H 12.87098353 13.58509882 -15.34528879 H 12.93288064 17.19673594 -14.23688771 C 13.11434688 11.95376104 -13.85707742 O 13.06568827 16.18660796 -12.17615795 O 13.25939227 16.29424708 -14.44439417 C 13.27866910 12.05531044 -12.33593628 C 13.34701093 15.63941423 -13.23399831 H 13.55021793 13.95246478 -11.25297313 H 13.57130622 10.16563710 -11.91609270 C 13.79674351 14.20797774 -13.42316377 C 13.97718254 13.40800189 -12.10376698 O 14.06110588 10.99478852 -11.76284228 H 14.08637581 11.64716987 -14.28819674 H 14.74532120 14.24207338 -13.98039324 H 15.03861693 13.22623784 -11.88958546 23 Lattice="32.1817104 0.0 0.0 0.0 32.1817104 0.0 0.0 0.0 32.1817104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-280.95379343 molecule_idx=1446 crystal_idx=1253 pbc="F F F" H 12.89286592 14.93632724 -13.03617808 H 12.93693150 13.63540906 -15.16215345 C 13.68916303 15.10041949 -13.76270893 C 13.71248011 14.37504687 -14.95764623 H 14.69114311 16.60284183 -12.56734580 C 14.69694491 16.03712371 -13.50016335 C 14.73148988 14.58626288 -15.89553755 H 14.75528808 14.01779583 -16.82359176 C 15.71672134 16.24244513 -14.43201923 O 15.82935550 17.54376083 -17.97569144 C 15.73892261 15.52425302 -15.63811565 H 15.69322889 16.72139499 -18.49446914 H 16.50604063 16.96666492 -14.21794755 O 16.71659446 14.93838769 -17.77680196 C 16.87151556 15.77323253 -16.61562569 C 16.90555701 17.26462964 -17.08762609 H 16.81919871 17.94207562 -16.22950804 H 17.44609512 15.18022057 -18.38991645 H 17.83226525 15.54769828 -16.11231094 C 18.25230995 17.47214220 -17.78531710 O 18.60197001 16.86739041 -18.79856802 O 19.06093942 18.35612660 -17.13098751 H 19.91336152 18.37873336 -17.62015271 10 Lattice="17.5638834 0.0 0.0 0.0 17.5638834 0.0 0.0 0.0 17.5638834" Properties=species:S:1:pos:R:3 dft_energy_ryd=-106.59516604 molecule_idx=1447 crystal_idx=1254 pbc="F F F" H 7.36159538 7.14396390 -9.97166476 N 7.30438742 8.10125440 -8.14931425 N 7.88003726 8.96530407 -7.29978828 C 7.89201316 7.85719304 -9.33791869 C 9.03027391 9.57139453 -7.65573284 C 9.08583374 8.45624234 -9.75453039 H 9.43293021 10.25885694 -6.90929759 H 9.51873128 8.22373467 -10.72749199 C 9.68044162 9.35249667 -8.87584003 H 10.61087503 9.86667842 -9.11554017 29 Lattice="30.46461516 0.0 0.0 0.0 30.46461516 0.0 0.0 0.0 30.46461516" Properties=species:S:1:pos:R:3 dft_energy_ryd=-424.89206453 molecule_idx=1448 crystal_idx=1255 pbc="F F F" O 13.43619109 15.27679102 -12.96840203 H 13.64653907 18.26084240 -16.04119746 O 13.57881849 17.69828646 -13.65969302 H 13.59038283 14.20287219 -16.90414873 H 13.88313666 17.06965016 -17.39073626 H 14.20932072 11.97326940 -16.14543050 H 14.26098060 14.01783894 -14.57889211 S 14.21239446 16.41091877 -13.44198837 C 14.34701428 17.85128610 -16.77811940 H 14.78647271 18.64064558 -17.40163412 C 14.64984517 14.03091192 -16.67147990 N 14.92027337 15.92848316 -14.92930353 C 15.02577601 12.53762603 -16.61982557 C 15.01094605 14.46930975 -15.24105153 H 15.18433426 12.11075467 -17.61797994 H 15.22428467 16.94325798 -11.38659750 H 15.27062132 14.55579169 -17.40746173 C 15.61626526 16.61749792 -12.35758197 S 15.69987638 17.11940514 -15.87322436 H 16.11301732 15.64414037 -12.27527070 H 16.26251638 11.60973836 -15.04903871 O 16.24860949 18.12972183 -14.98523175 C 16.30978330 12.46573415 -15.73467923 H 16.27315044 17.37159526 -12.80237433 C 16.37881753 13.81488452 -14.96647320 H 16.55217898 13.68346285 -13.88935773 O 16.57046449 16.41692826 -16.79968343 H 17.20553051 12.33545425 -16.35571721 H 17.17376026 14.45420293 -15.36872801 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1449 crystal_idx=1256 pbc="F F F" H 4.91235426 5.75852683 -4.77863542 O 5.03026837 5.01494057 -5.39582146 H 5.05737736 4.22653261 -4.82554312 28 Lattice="39.13656264 0.0 0.0 0.0 39.13656264 0.0 0.0 0.0 39.13656264" Properties=species:S:1:pos:R:3 dft_energy_ryd=-379.08768307 molecule_idx=1450 crystal_idx=1256 pbc="F F F" S 15.89316095 17.60291910 -15.35604550 H 16.44757801 18.33706960 -17.92003642 C 17.30811541 18.12782512 -16.07076691 N 17.33454394 18.44017850 -17.41455426 H 17.34475823 19.07776737 -19.80194550 O 17.71441557 19.87640639 -21.91603402 C 18.32158705 19.17478433 -19.30195470 H 18.51321675 18.13298700 -14.42803647 N 18.49675619 18.27600958 -15.42934066 N 18.45878788 18.87978715 -18.03274487 H 18.70233102 21.62730737 -23.76148625 C 18.90827133 20.00193896 -21.51408630 H 19.16819415 20.04653608 -24.35157487 H 19.28918002 18.67367069 -15.92726448 C 19.36946201 19.65982737 -20.15726295 C 19.54448737 20.92067396 -23.79830409 C 19.91590736 20.52319667 -22.41353798 H 20.38455156 21.36902727 -24.34658062 C 20.73408509 19.81339538 -19.80419573 H 20.74832124 20.07678495 -17.67780903 H 20.96725979 18.40045526 -18.21228248 N 21.18906732 20.64524479 -21.98448644 C 21.24913926 19.44517840 -18.43413524 C 21.63484392 20.30950616 -20.73605762 H 21.87370496 21.01825651 -22.64234097 H 22.68991298 20.44684289 -20.53171061 O 22.68081015 19.62166213 -18.39017176 H 22.98230485 19.33951525 -17.51000757 20 Lattice="27.49612068 0.0 0.0 0.0 27.49612068 0.0 0.0 0.0 27.49612068" Properties=species:S:1:pos:R:3 dft_energy_ryd=-240.231072 molecule_idx=1451 crystal_idx=1257 pbc="F F F" H 12.43126134 14.51634548 -11.01735663 O 13.21621412 10.80888687 -11.49177937 H 13.35750426 15.85022812 -16.62291029 C 13.39616097 11.21971791 -12.63394224 C 13.42829752 14.07989445 -11.18926724 O 13.47540329 10.34575425 -13.73980305 H 13.49621632 13.14690563 -10.61833825 C 13.57516363 12.55750459 -13.19481704 C 13.61792584 13.82521425 -12.65515475 N 13.69656359 11.07304522 -14.97595482 C 13.74444408 12.32839505 -14.59617626 C 13.83881366 14.90548398 -13.56734646 H 13.89489551 15.92685531 -13.19444424 N 13.94293169 13.41789930 -15.43246223 C 13.99119685 14.69167461 -14.92502996 H 14.06272855 13.25708993 -16.43148795 H 14.16508640 14.80762508 -10.81925788 C 14.20196547 15.79411240 -15.91875815 H 14.28853036 16.75753395 -15.40581603 H 15.11656498 15.62770200 -16.50776555 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1452 crystal_idx=1257 pbc="F F F" H 4.64729446 5.70515812 -5.10163668 O 4.91619764 4.90032654 -4.62469162 H 5.43650791 4.39451535 -5.27367171 14 Lattice="27.359534160000003 0.0 0.0 0.0 27.359534160000003 0.0 0.0 0.0 27.359534160000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-188.98190137 molecule_idx=1453 crystal_idx=1258 pbc="F F F" H 11.49732506 10.54941993 -15.40308164 O 12.01337523 11.28182665 -15.79170367 N 12.48771578 11.95289092 -14.65810670 H 13.10175837 12.67116223 -12.22475190 C 13.19629582 12.98282737 -14.98218772 H 13.37613875 13.26581448 -16.02581044 C 13.65278161 13.54694564 -12.56204182 C 13.78135969 13.82639666 -13.93392712 H 14.20083102 14.27459203 -10.59705002 C 14.25644214 14.43236988 -11.67694719 N 14.46248748 14.91348473 -14.37202115 N 14.93793731 15.52510580 -12.08552529 C 14.99612481 15.69826081 -13.41842400 H 15.53977935 16.57925525 -13.76877367 43 Lattice="38.96727156 0.0 0.0 0.0 38.96727156 0.0 0.0 0.0 38.96727156" Properties=species:S:1:pos:R:3 dft_energy_ryd=-470.79549566 molecule_idx=1454 crystal_idx=1259 pbc="F F F" O 13.86228557 19.19107420 -16.54035708 H 14.21869152 19.95204404 -19.05632175 O 14.59833669 17.89972081 -20.38991833 C 14.79957051 18.94603237 -17.28209541 C 15.14898675 19.80839125 -18.49376992 H 15.34867786 17.41694062 -16.31516574 H 15.48208722 20.78496831 -18.11834581 O 15.66546997 17.90342803 -17.10672504 C 15.76696159 18.28731427 -20.29507386 N 16.17321323 19.27180874 -19.38210743 H 16.55443849 17.09561409 -21.75688244 N 16.80959100 17.80706664 -21.07250631 C 17.50002013 19.64536058 -19.25180299 H 17.67496290 20.38488194 -18.47301527 C 18.17892066 18.16191793 -21.03789340 C 18.51984399 19.15721826 -20.01160128 O 18.95165657 17.62282337 -21.84409276 H 19.50851163 21.50140672 -18.84792909 H 19.77778744 20.13891610 -17.72885775 H 19.84670775 21.17881743 -21.33479399 C 19.96155874 19.60525226 -19.83431268 C 20.12661439 20.60607515 -18.66570087 H 20.34966959 19.59522379 -21.97936031 H 20.53048997 17.90383826 -18.58136816 C 20.46817667 20.28996497 -21.13762117 H 20.76324201 17.63716163 -20.33333448 C 20.86026758 18.37246189 -19.52200707 H 21.46524978 22.59917643 -20.02400812 C 21.60150194 21.03125469 -18.51636862 H 21.68506939 21.74099184 -17.67929919 C 21.94373725 20.70616611 -20.98544919 H 22.16190467 19.30001681 -17.29316751 C 22.07604212 21.70459405 -19.81978803 C 22.33252279 18.79686331 -19.38202948 H 22.28396797 21.17586581 -21.92145639 C 22.47386389 19.79280009 -18.22719736 H 22.70528073 18.72952071 -21.51646798 C 22.80086110 19.45606308 -20.69204751 O 23.15832510 17.65559108 -19.04866675 H 23.12252007 22.03002848 -19.71240312 H 23.03391478 16.99906212 -19.75970025 H 23.53225118 20.07812267 -18.12648188 H 23.86317495 19.72508703 -20.58943598 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1455 crystal_idx=1259 pbc="F F F" H 4.48376758 5.45310953 -5.40021872 O 5.08896970 4.70540094 -5.25121665 H 5.42726271 4.84148954 -4.34856465 16 Lattice="25.42440852 0.0 0.0 0.0 25.42440852 0.0 0.0 0.0 25.42440852" Properties=species:S:1:pos:R:3 dft_energy_ryd=-341.89034421 molecule_idx=1456 crystal_idx=1260 pbc="F F F" S 9.73815776 12.71196428 -11.73247023 O 10.24431626 14.05113202 -14.34474745 S 10.79063937 14.10583343 -12.99692715 O 10.91528128 15.38670885 -12.31734774 O 11.06438670 10.58455489 -10.84443464 C 11.15702580 11.60240579 -11.51405987 C 12.35726931 13.24584554 -12.94924880 C 12.39038716 12.06289623 -12.20786150 H 13.42974877 14.66519095 -14.18467519 C 13.47961714 13.73833219 -13.61418170 C 13.58797967 11.33831824 -12.11910072 H 13.60356740 10.41722560 -11.53730073 C 14.66953171 13.00729634 -13.51659300 C 14.72392509 11.81827312 -12.77323813 H 15.56293356 13.37207738 -14.02301393 H 15.66278331 11.26949528 -12.70234934 17 Lattice="27.356994 0.0 0.0 0.0 27.356994 0.0 0.0 0.0 27.356994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-202.84233849 molecule_idx=1457 crystal_idx=1261 pbc="F F F" H 10.73465892 12.04249212 -15.29231664 N 11.63744353 11.66266724 -15.60459887 H 11.77949248 12.04570531 -16.54669697 O 11.93040537 14.36245004 -15.03710443 C 12.71192562 13.55591981 -14.50601768 N 12.63754357 12.21020348 -14.77265120 H 13.19211982 11.52603403 -14.27105578 H 13.09221946 16.03612842 -13.63761113 C 13.82991220 15.35949344 -13.20698367 C 13.79011586 14.00061842 -13.54753777 H 14.81270533 12.09301605 -13.20310606 C 14.75863853 13.15887623 -12.97963940 C 14.81809513 15.81023996 -12.32836956 H 14.86943739 16.86573921 -12.05034962 C 15.70355457 13.70659270 -12.10590248 N 15.74987426 15.01000818 -11.77126341 H 16.46623363 13.06819116 -11.65317108 63 Lattice="53.96337072 0.0 0.0 0.0 53.96337072 0.0 0.0 0.0 53.96337072" Properties=species:S:1:pos:R:3 dft_energy_ryd=-572.5618421 molecule_idx=1458 crystal_idx=1262 pbc="F F F" H 22.09921718 30.32754610 31.22676940 H 22.47096183 31.37211392 29.82931284 H 22.84584677 28.32615329 30.01480622 C 22.88901078 30.92199476 30.74214865 H 23.14293884 29.37130763 28.59518618 H 23.17674798 31.73412199 31.42709638 C 23.61077541 28.89811595 29.47063998 H 23.94187609 28.88991405 32.25937797 C 24.10849823 30.04489789 30.40930770 O 24.36335288 26.54282442 30.80663329 H 24.43313166 26.23543670 32.81231333 C 24.68000097 27.96343192 28.97230532 C 24.69324268 29.47751777 31.71213637 H 24.80839377 31.28510035 28.74756711 O 24.94334474 29.24486856 26.96261357 C 25.03127423 25.92751429 31.94588557 H 25.03520886 30.30097642 32.35737385 H 25.05403442 24.83745488 31.84461704 C 25.05921752 26.84350156 29.67483823 C 25.17644420 30.89979220 29.70809668 C 25.30832930 28.27606152 27.65971093 H 25.45762659 31.74722143 30.35163754 H 25.55561819 28.82810332 31.50494573 H 26.05627125 26.30822052 32.04288576 H 26.08247946 30.30901711 29.50839131 C 26.11576143 25.86960256 29.18876101 C 26.38911050 27.38470864 27.20622940 O 26.40856674 24.82880050 29.80383016 C 26.72867733 26.26793426 27.93505195 H 26.87691675 29.19623703 24.90943697 H 27.15390113 23.79170380 25.27942023 C 27.24379085 27.39961591 26.05679276 H 27.27351622 30.16530597 22.90924456 C 27.45955504 28.28189078 24.98334837 H 27.46585813 22.05722122 25.02310577 O 27.73540458 25.54217489 27.33693167 C 27.87561097 22.98141773 25.45690438 H 27.97270123 22.84548555 26.54342565 C 28.04503483 26.24122996 26.17729821 C 28.35986384 30.13784403 23.08808651 H 28.38766389 24.29467147 23.06390709 C 28.46637500 27.95895378 24.07451318 H 28.58056584 30.60097235 24.06331351 H 28.63621537 22.54023550 22.87442505 O 28.86373840 28.78966804 23.05023991 H 28.88489176 30.66934192 22.28683426 H 28.89781274 26.23172058 21.68201254 C 29.02354662 25.85013473 25.26115543 C 29.06436229 23.46052653 23.29922983 C 29.21020415 26.73199733 24.18204424 C 29.23544566 23.30410338 24.81760765 C 29.84005573 24.59674654 25.44415520 H 29.84799867 21.21619266 24.66573689 C 29.94933703 26.48314383 21.88198290 H 29.96217179 24.41700686 26.52311378 H 30.03145965 23.65274558 22.81273300 H 30.17518389 27.47858431 21.48026602 C 30.22011413 22.15662271 25.09905119 O 30.22684754 26.42579557 23.30557057 H 30.35263476 22.01104632 26.18168934 H 30.59993819 25.72579216 21.42654749 H 30.83627374 24.75522524 25.00914566 H 31.20487984 22.37022163 24.65609112 8 Lattice="15.44613084 0.0 0.0 0.0 15.44613084 0.0 0.0 0.0 15.44613084" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.86684687 molecule_idx=1459 crystal_idx=1263 pbc="F F F" H 7.14852698 6.54958780 -8.85910829 H 7.16132357 8.87615811 -8.87827633 N 7.59685819 6.56489986 -7.94868582 N 7.60947683 8.87333741 -7.96786465 C 7.92711766 7.72295372 -7.30033455 H 7.81590363 5.69143812 -7.48677635 H 7.83767727 9.75255316 -7.52137927 S 8.66569764 7.73165359 -5.80015647 14 Lattice="20.69452476 0.0 0.0 0.0 20.69452476 0.0 0.0 0.0 20.69452476" Properties=species:S:1:pos:R:3 dft_energy_ryd=-114.71594599 molecule_idx=1460 crystal_idx=1264 pbc="F F F" H 7.81407644 11.21229823 -10.88059718 N 8.30986685 10.68348641 -11.60354782 H 8.67716277 11.37390598 -12.26342721 H 8.98710518 9.19708496 -10.30311960 C 9.42264474 9.93260479 -10.99846781 H 9.90964041 9.35405855 -11.80055171 H 9.98062294 11.38474390 -9.48078877 C 10.47332416 10.77742200 -10.25750081 H 10.95403516 11.47617569 -10.96086204 H 11.07204667 9.22001292 -8.88042402 C 11.54263210 9.91402038 -9.60252117 H 12.06286482 9.30973652 -10.36918445 O 12.47917641 10.78601082 -8.92846692 H 13.16405746 10.22769502 -8.51979662 13 Lattice="21.4148718 0.0 0.0 0.0 21.4148718 0.0 0.0 0.0 21.4148718" Properties=species:S:1:pos:R:3 dft_energy_ryd=-231.59453093 molecule_idx=1461 crystal_idx=1265 pbc="F F F" H 8.31019369 11.99515794 -12.12406994 C 9.14140653 11.41815712 -11.71010257 N 9.38414606 10.24600429 -12.28516242 N 9.78342057 12.03746150 -10.66300982 C 10.43471117 9.59570522 -11.70325206 C 10.81827425 11.41487384 -10.10018966 C 11.19331428 10.11857126 -10.60640748 N 10.93992649 8.40031142 -12.03114134 H 11.21897672 12.91860789 -8.77082766 N 11.49427266 11.99196116 -9.08063427 N 12.14800901 9.27061079 -10.25603221 O 11.98177513 8.21244137 -11.14283582 H 12.31887828 11.54744096 -8.69363951 24 Lattice="25.33275108 0.0 0.0 0.0 25.33275108 0.0 0.0 0.0 25.33275108" Properties=species:S:1:pos:R:3 dft_energy_ryd=-305.19463334 molecule_idx=1462 crystal_idx=1266 pbc="F F F" H 9.88179991 13.07419244 -11.64791430 H 10.46941021 11.38085450 -11.37468764 O 10.53650948 12.21532353 -13.29449395 C 10.68946982 12.34588938 -11.85793390 O 11.51377791 11.20615693 -13.74974971 H 11.67023538 14.86186692 -11.77085251 H 11.86312573 12.51151761 -15.31486644 N 11.95026782 12.82198867 -11.39007848 H 12.01189591 14.37062990 -14.03636593 C 12.44892529 14.09078326 -11.90595573 H 12.32248992 11.12591770 -10.24219176 C 12.45315725 11.93830724 -14.58093483 C 12.87068202 11.93823355 -10.74296915 H 13.00143099 11.12588799 -15.08171861 C 12.87495005 14.09079155 -13.41794603 H 13.31200981 14.37063116 -11.28752662 N 13.37367054 12.82194682 -13.93381967 H 13.46079061 12.51153980 -10.00901309 H 13.65366941 14.86186948 -13.55304913 O 13.81011886 11.20616967 -11.57413965 C 14.63441521 12.34593801 -13.46594884 O 14.78739298 12.21531863 -12.02941737 H 14.85448879 11.38083597 -13.94921886 H 15.44209170 13.07418512 -13.67598356 24 Lattice="34.80961176 0.0 0.0 0.0 34.80961176 0.0 0.0 0.0 34.80961176" Properties=species:S:1:pos:R:3 dft_energy_ryd=-512.02205998 molecule_idx=1463 crystal_idx=1267 pbc="F F F" H 15.23148330 16.25735074 -17.28549269 S 15.49852949 13.24573807 -19.85351363 H 15.50719625 17.78394104 -18.17606765 N 15.64637035 14.58811604 -18.93642207 H 15.75992398 18.22673387 -15.77400788 C 15.98479583 17.00818493 -17.54795988 C 16.54279117 17.64587053 -16.27487769 C 16.80661439 15.26947968 -19.09926902 H 16.88100995 16.84923225 -15.58584824 N 17.06486288 16.36272327 -18.29997256 N 17.16887558 19.80832286 -14.65890948 S 17.39469086 13.52241743 -20.82817649 S 17.67046607 20.99659337 -13.65711995 N 17.66238732 18.54633064 -16.59335907 N 17.73717331 14.89151329 -20.01035706 H 17.76140652 18.07569074 -19.32552257 C 18.03441592 19.48959541 -15.65158345 C 18.14713271 17.28566989 -18.65356489 C 18.72637436 17.92035908 -17.39247546 H 18.92947359 16.72913435 -19.18007634 N 19.25068335 20.07888574 -15.75828903 H 19.23858628 17.14509794 -16.79281798 H 19.45968025 18.68754883 -17.66541761 S 19.55676519 21.24715897 -14.66058813 70 Lattice="51.19713648 0.0 0.0 0.0 51.19713648 0.0 0.0 0.0 51.19713648" Properties=species:S:1:pos:R:3 dft_energy_ryd=-483.02171173 molecule_idx=1464 crystal_idx=1268 pbc="F F F" H 19.54102137 29.47773521 24.28371213 H 19.76654176 28.34232299 26.39288615 H 20.27323305 27.18554380 25.14068205 C 20.55394850 28.13985555 25.64635050 C 20.57270560 29.26113803 24.60054042 H 20.96423943 30.17877023 25.07180618 H 21.04395886 27.98538712 22.91330882 H 21.14987803 27.00951002 28.05243695 H 21.22674321 29.72084279 22.57849572 C 21.39589235 28.93670650 23.34806481 H 21.63538115 25.92947948 26.72492308 N 21.83266078 28.03503655 26.35193204 C 21.89204524 26.88219860 27.24640664 H 22.57990625 27.94188835 25.65260405 N 22.82428969 28.77900724 23.65815858 H 23.15028739 29.62467186 24.13739419 H 23.26837247 27.65489315 21.95742548 H 23.26914833 25.97300810 28.64303555 C 23.28517159 26.75245000 27.85553120 H 23.55547114 27.70998117 28.32766868 H 23.62212272 29.38235113 21.75088527 C 23.66121691 28.54251390 22.47918493 H 24.08130397 25.70139965 22.65223972 H 24.13207379 25.50885312 26.48973690 N 24.28105813 26.47630011 26.80289689 H 24.73044440 27.13143178 24.55799527 H 24.84918117 24.61701450 24.75853094 C 25.11820872 28.29723159 22.90943562 C 25.12588155 25.84768889 22.99963924 H 25.39462513 23.71824723 23.33336836 N 25.33986035 27.10250692 23.72763471 H 25.42781898 25.31861748 29.09206325 H 25.46919170 29.17606232 23.47751093 H 25.44007014 22.96944850 29.18114221 C 25.52497040 24.65907631 23.88971792 C 25.66556281 26.53143837 27.30077874 H 25.75043933 28.22105570 22.00936141 H 25.72131833 22.01444342 27.71299457 H 25.76268626 25.87188692 22.09844492 N 25.85064669 24.08800306 27.46287155 H 25.79588460 27.47225994 27.85714244 C 26.06463367 25.34282124 28.19087195 C 26.07231437 22.89327303 28.28106772 H 26.34133107 26.57349442 26.43197333 H 26.46006240 24.05907824 26.63251347 N 26.90945493 24.71420885 24.38761022 H 27.05843316 25.68165640 24.70076977 H 27.10920439 25.48910710 28.53827256 C 27.52930154 22.64802920 28.71132989 H 27.56838686 21.80816387 29.43962166 H 27.63503550 23.48052199 22.86284131 C 27.90536066 24.43803886 23.33498149 H 27.92135569 25.21749514 22.54747435 H 27.92213772 23.53562685 29.23308864 H 28.04021823 21.56583736 27.05311463 N 28.36621915 22.41150837 27.53235117 H 28.61059773 23.24861979 25.53790490 C 29.29847425 24.30831227 23.94412557 N 29.35784807 23.15547020 24.83858179 H 29.55512396 25.26103272 24.46559012 C 29.79460666 22.25380282 27.84243087 H 29.96376206 21.46966900 28.61200946 H 30.04062470 24.18100018 23.13807443 H 30.14654546 23.20512073 28.27719733 H 30.22626810 21.01174132 26.11870203 C 30.61779843 21.92937105 26.58997232 C 30.63656005 23.05065088 25.54418069 H 30.91727372 24.00496772 26.04982751 H 31.42396194 22.84818808 24.79762665 H 31.64948509 21.71277641 26.90679676 25 Lattice="29.79787608 0.0 0.0 0.0 29.79787608 0.0 0.0 0.0 29.79787608" Properties=species:S:1:pos:R:3 dft_energy_ryd=-416.90763738 molecule_idx=1465 crystal_idx=1269 pbc="F F F" H 11.90930615 14.12327093 -13.95196830 H 11.93899569 14.90658767 -15.55176577 H 12.29215774 12.60585962 -16.29222481 C 12.51132201 14.27327393 -14.85718399 C 12.98758520 12.96726541 -15.52682332 O 13.07345754 16.63668082 -13.09220513 H 13.13622798 12.17580011 -14.78021568 N 13.78120914 14.94663075 -14.51543140 C 13.96637308 16.00102870 -13.65928256 H 14.23470625 13.92816651 -17.04568297 C 14.35298504 13.33790872 -16.11838180 C 14.93171488 14.29310318 -15.06173657 O 15.16646711 12.19327625 -16.35626646 C 15.47253385 16.24708597 -13.46076429 H 15.61693604 17.16082568 -12.87551265 H 15.99090088 12.52885164 -16.76323538 C 15.99893433 15.25134857 -15.57791640 S 15.91517389 13.28496683 -13.75978985 N 16.20273946 16.30102772 -14.70611147 S 16.03814492 14.83118865 -12.33867763 O 16.61248081 15.06177853 -16.63947400 H 17.05956465 18.22496746 -14.66659406 C 17.36100897 17.18425373 -14.84526235 H 17.74113653 17.07729840 -15.86727089 H 18.14941210 16.89902847 -14.13169654 11 Lattice="19.38332592 0.0 0.0 0.0 19.38332592 0.0 0.0 0.0 19.38332592" Properties=species:S:1:pos:R:3 dft_energy_ryd=-206.54098292 molecule_idx=1466 crystal_idx=1270 pbc="F F F" H 7.58167613 10.06106446 -10.48258917 H 7.60991577 10.15640681 -8.85334401 N 8.05878793 10.53012115 -9.70047185 S 8.74731659 7.38073131 -9.77482685 N 9.37407710 10.05326149 -9.69908878 C 9.74927416 8.70248527 -9.71912032 H 10.47610232 11.91826585 -9.65102071 C 10.50596330 10.83482087 -9.66297978 N 11.11683076 8.81030419 -9.68725222 N 11.59532266 10.10172361 -9.65276191 H 11.76061670 8.02669840 -9.69242771 37 Lattice="35.7445494 0.0 0.0 0.0 35.7445494 0.0 0.0 0.0 35.7445494" Properties=species:S:1:pos:R:3 dft_energy_ryd=-428.99248716 molecule_idx=1467 crystal_idx=1271 pbc="F F F" H 14.96492189 20.59400576 -16.57848086 H 15.31876772 17.79453165 -20.31782441 H 15.42745415 19.46616648 -19.65155952 H 15.54058873 18.41562229 -17.16254252 H 16.10138712 21.91903932 -17.02150153 H 15.91400465 15.05736760 -19.56107688 C 16.02875471 20.88634444 -16.66061015 C 15.92899508 18.70888305 -20.27212740 H 16.08738350 19.10375481 -21.28234663 H 16.50707803 20.79693108 -15.67280701 O 16.48663562 16.63954284 -18.41144826 C 16.59615202 18.69461562 -17.32921406 O 16.70453181 20.06734188 -17.63236476 C 16.84716082 15.59434271 -19.34447248 H 17.25891770 16.01814780 -20.27150106 C 17.24191161 17.84682022 -18.46620980 O 17.24778190 18.42111906 -19.75282843 O 17.31246399 18.35145119 -16.12447870 H 17.30972907 16.54254152 -14.26248938 H 17.58418967 14.91778506 -18.89251191 H 18.17085862 14.97391711 -14.45302050 C 18.22167539 16.05337606 -14.63805298 O 18.34188070 16.22235554 -16.06261362 C 18.49682527 17.58074896 -16.41195668 C 18.72586488 17.71003488 -17.94595401 H 19.10261339 16.47911553 -14.12179412 H 19.10527959 19.97303431 -19.81432219 H 19.31990125 18.03594406 -15.83437776 O 19.35381069 16.61833284 -18.57894420 O 19.48857271 18.91104676 -18.04430561 C 19.87933669 19.33315997 -19.37231938 H 20.05414772 18.46653006 -20.02613555 H 20.64767704 16.03141353 -17.02959171 C 20.68555209 16.34397254 -18.08410534 H 20.81275761 19.89576132 -19.23951437 H 21.06941175 15.52314506 -18.70134103 H 21.33183341 17.22856583 -18.19006390 16 Lattice="23.099315400000002 0.0 0.0 0.0 23.099315400000002 0.0 0.0 0.0 23.099315400000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-218.45610398 molecule_idx=1468 crystal_idx=1272 pbc="F F F" O 9.38648783 11.09011417 -9.33713364 H 10.16160018 9.80449154 -11.52216408 C 10.36638205 11.29840650 -10.05290053 N 10.74113260 10.55103733 -11.14868668 O 10.80257984 10.47310689 -13.93203079 H 10.94816630 13.33897914 -9.58142311 C 11.42129164 12.40447997 -9.90162061 H 11.53697953 13.17616410 -11.93171539 C 11.76129994 10.95458095 -13.34499390 C 11.92349954 11.03188987 -11.83718207 C 12.08938557 12.47973941 -11.28508944 H 12.13017369 12.09412775 -9.11766590 H 12.81765597 10.43062355 -11.58229262 H 12.68733105 11.37895312 -14.94558684 O 12.85614123 11.47707335 -13.98326596 H 13.14039455 12.78673376 -11.26674998 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1469 crystal_idx=1273 pbc="F F F" O 4.63352193 4.87020782 -4.91837996 H 4.89443229 5.55377475 -5.56056757 H 5.47204578 4.57601744 -4.52105248 27 Lattice="40.87482588 0.0 0.0 0.0 40.87482588 0.0 0.0 0.0 40.87482588" Properties=species:S:1:pos:R:3 dft_energy_ryd=-391.39596911 molecule_idx=1470 crystal_idx=1273 pbc="F F F" H 17.61046001 16.19477773 -20.36801113 H 18.06901562 16.18962049 -21.93741395 N 18.09987170 16.75607174 -21.07876984 H 18.57431519 19.22874725 -20.96175827 H 18.64587704 21.58732360 -20.88615609 H 18.74536542 23.97857763 -20.78113373 N 19.43882927 16.82588627 -20.68534941 N 19.58016971 19.21498778 -20.76733589 C 19.72188465 21.50438735 -20.66131826 C 19.81210914 23.97084459 -20.54765807 S 19.85093172 14.13209192 -20.42950645 H 19.96666820 26.11651664 -20.41677576 C 20.15604290 17.99624668 -20.51882686 C 20.27377787 15.73743449 -20.37756301 N 20.30628925 20.34296462 -20.56651660 C 20.47140762 22.72410960 -20.45818731 C 20.49329679 25.16596577 -20.34493553 N 21.39314768 17.76334511 -20.12747011 N 21.43295715 16.37473850 -20.05015545 C 21.86759681 22.70690353 -20.15546914 C 21.86674739 25.13211385 -20.04799211 H 21.94683802 20.78803148 -20.20313133 H 22.29332564 15.91498057 -19.77612153 H 22.41165381 26.06274433 -19.88571916 C 22.54668391 23.91943528 -19.95551052 O 22.57681112 21.55390914 -20.04876035 H 23.61069069 23.88000853 -19.72521856 22 Lattice="26.39871864 0.0 0.0 0.0 26.39871864 0.0 0.0 0.0 26.39871864" Properties=species:S:1:pos:R:3 dft_energy_ryd=-239.21197104 molecule_idx=1471 crystal_idx=1274 pbc="F F F" H 11.41928918 13.83530581 -11.09652754 O 11.50357339 11.14493236 -11.73766183 O 11.84295392 10.65789809 -14.77134690 C 12.22717216 12.10814250 -11.96943112 C 12.36466559 13.27233992 -10.98698780 H 12.35241705 12.85276847 -9.97147178 C 12.63345611 11.57080699 -14.59522933 H 12.78570921 12.37802215 -16.58940917 H 12.81544213 15.32033010 -12.93634174 C 12.97294058 12.24821805 -13.27488102 H 13.13998725 14.46680980 -15.43665060 C 13.41975100 12.30397367 -15.69776652 H 13.45151326 15.09199092 -10.53924091 C 13.55826614 14.21903648 -11.19825393 C 13.67465393 14.68802650 -12.65776616 C 13.71321177 13.51110076 -13.59992406 C 13.82750905 13.67324171 -15.10930574 H 14.29564457 11.69529661 -15.96407075 O 14.44278582 12.35006844 -13.13007811 H 14.48740596 13.70448453 -10.91931648 H 14.58347070 15.29519578 -12.79837855 H 14.84961503 13.97344417 -15.38139389 35 Lattice="45.19992456 0.0 0.0 0.0 45.19992456 0.0 0.0 0.0 45.19992456" Properties=species:S:1:pos:R:3 dft_energy_ryd=-214.30533668 molecule_idx=1472 crystal_idx=1275 pbc="F F F" H 19.83313446 22.08275281 21.17657566 H 19.98748112 23.46128595 19.95301509 C 20.45496085 22.60401523 20.44475645 H 20.59751695 19.70564687 19.21145803 H 20.64253163 22.34986922 24.00362805 C 21.41664524 21.75738903 19.62725998 C 21.52250426 20.29083769 19.23202137 C 21.67251943 21.40755309 18.25178600 C 21.66819443 22.08741864 24.27440385 H 21.68097265 25.00158963 25.43834381 H 21.77859809 21.18357737 24.87855998 C 21.91782805 21.77554865 16.99833568 C 21.93792394 22.64671857 20.68384120 H 21.95183505 22.83068666 16.71958457 H 22.09432037 21.03705444 16.21382044 H 22.41385615 19.73064695 19.53189600 H 22.49777052 22.73737725 28.45948711 C 22.57128047 24.65858962 24.90485712 H 22.62807555 24.72416928 21.13675912 C 22.64777308 23.21054179 24.50915488 C 22.76104488 22.41243522 23.28313614 C 22.84904389 22.60024560 21.83167061 C 22.97587371 23.73177539 20.83811454 H 23.04395565 25.39515889 24.25013822 C 23.49753097 23.68858633 25.61818719 C 23.54092356 22.88664341 28.17431724 H 23.62271526 20.55687054 22.36941928 C 23.79118230 21.62812488 22.50393488 H 23.83577876 23.71558601 20.16350800 C 23.87138424 23.30247971 26.95590819 H 24.30730285 22.67760362 28.92275457 H 24.83777028 21.92895492 22.59718240 C 24.96973631 23.64766238 26.00312000 H 25.48951315 24.60239948 26.13626608 H 25.58678157 22.83846439 25.59905791 14 Lattice="26.27128728 0.0 0.0 0.0 26.27128728 0.0 0.0 0.0 26.27128728" Properties=species:S:1:pos:R:3 dft_energy_ryd=-356.10667977 molecule_idx=1473 crystal_idx=1276 pbc="F F F" H 9.92942210 11.08063598 -13.91473799 H 10.25421889 10.49878578 -12.32669156 N 10.60589311 10.94275466 -13.17208715 C 11.56412882 11.90135314 -12.96744131 S 12.07172632 13.03833434 -14.19651270 N 12.22625877 12.00635042 -11.81602763 N 13.16950610 12.98316006 -11.85584788 C 13.21841841 13.61426145 -13.00084430 O 14.02507853 15.37850695 -14.70308464 S 14.37238676 14.93737437 -13.36529975 O 14.41955603 15.81801188 -12.22089655 N 15.87112548 14.23480932 -13.47543278 H 15.94788393 13.58445075 -14.25989084 H 16.18425496 13.84106925 -12.58506313 36 Lattice="37.4252886 0.0 0.0 0.0 37.4252886 0.0 0.0 0.0 37.4252886" Properties=species:S:1:pos:R:3 dft_energy_ryd=-239.71112058 molecule_idx=1474 crystal_idx=1277 pbc="F F F" H 15.92401086 16.85159234 -18.77584582 H 16.00213445 14.56600513 -17.82614062 H 16.28916801 17.15274551 -21.36101633 H 16.54874945 14.97954071 -20.30841548 H 16.58610084 15.72261519 -16.60611268 C 16.80659991 15.27515449 -17.58723310 C 16.90727534 16.34520282 -18.67109956 C 17.27842671 15.75641037 -20.03612094 C 17.32188306 16.85997100 -21.10324885 H 17.77479378 16.47844004 -22.03140559 H 17.75675028 14.72619427 -17.51176281 H 17.78112429 17.75294622 -17.38307062 N 17.94194154 17.31843518 -18.29540223 C 18.08684916 18.08099053 -20.62791467 H 18.26632579 15.27779840 -19.94024859 C 18.33320759 18.26781277 -19.25596801 H 18.35968883 18.90564393 -22.59977397 C 18.53643483 19.05501943 -21.53249168 H 18.94598279 21.53791095 -16.84702477 C 19.02836281 19.42256580 -18.80424607 C 19.19662924 20.20002151 -21.08751164 N 19.21770563 19.55219694 -17.40107878 H 19.50822197 22.48064633 -19.16960801 C 19.45407025 20.39692298 -19.72061278 H 19.53825833 20.94925045 -21.80367622 H 19.58744712 20.15622718 -14.83279138 H 19.69598740 18.73545005 -17.00976345 C 19.78229603 20.81804425 -16.89880188 C 20.20105661 21.62319843 -19.23697221 C 20.34239479 20.60057200 -15.49672646 H 20.67350960 21.55325624 -15.06215765 C 20.83493150 21.38757539 -17.86145354 H 20.96586801 21.90126597 -19.97721309 H 21.24986877 22.32185110 -17.45451481 H 21.21293257 19.92665981 -15.53929608 H 21.66016558 20.66101999 -17.94043337 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1475 crystal_idx=1278 pbc="F F F" H 4.57226610 5.14083041 -4.34487430 O 4.97023614 4.60776689 -5.05550959 H 5.45749776 5.25140271 -5.59961612 22 Lattice="32.28548652 0.0 0.0 0.0 32.28548652 0.0 0.0 0.0 32.28548652" Properties=species:S:1:pos:R:3 dft_energy_ryd=-411.10896649 molecule_idx=1476 crystal_idx=1278 pbc="F F F" H 12.26745543 14.75965585 -15.91695410 H 13.06057328 13.34206003 -15.67969896 N 13.02006219 14.16863161 -16.28430318 O 13.63322681 16.33274989 -14.43019930 H 14.00336742 13.43218169 -18.06612015 C 14.24986877 14.89757911 -16.24044189 C 14.45029057 15.96651522 -15.27738343 O 14.95577877 13.68090187 -18.18465133 C 15.17638257 14.59686443 -17.21611787 N 15.73511251 16.59704559 -15.43278014 N 16.18511091 17.63364317 -14.63177329 N 16.39360019 15.22559347 -17.26292062 C 16.65877673 16.21023527 -16.36069248 H 17.12070845 15.01727694 -17.95245763 C 17.42366521 17.89005027 -15.07572196 H 17.80708723 19.51226088 -13.89384836 C 17.78329771 17.01965620 -16.16581416 N 18.22513055 18.83807938 -14.52502338 N 18.95429249 16.98007304 -16.93172461 H 19.07954382 19.06291569 -15.02684819 O 19.02160770 16.12510050 -17.86074661 O 19.87461977 17.79048914 -16.66333733 22 Lattice="26.778578399999997 0.0 0.0 0.0 26.778578399999997 0.0 0.0 0.0 26.778578399999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-208.95862278 molecule_idx=1477 crystal_idx=1279 pbc="F F F" H 11.13698920 12.86456947 -13.45324634 H 11.76633616 14.53026467 -15.08703696 H 11.84463349 12.13106859 -12.00019616 H 11.90882777 14.81733779 -12.11851653 C 12.06978104 12.74015302 -12.88437037 C 12.67942488 14.11418351 -12.45588348 C 12.83122779 14.25087182 -15.03821435 C 12.94027021 12.71612696 -15.13909655 H 13.10321267 10.99739969 -13.81785925 C 13.16444305 12.08934608 -13.76421620 O 12.82873235 12.09379330 -16.18874324 H 13.33462331 14.70737590 -15.90022467 C 13.46495242 14.69798925 -13.68951093 H 13.54899981 14.08468725 -10.33975434 H 13.58456969 15.78509554 -13.62751968 C 13.66377634 13.74037540 -11.36687338 C 14.59953556 12.55228932 -13.24308341 C 14.60927118 12.86483132 -11.75813456 C 14.81518436 13.98284897 -13.76767965 H 15.39496467 11.87474884 -13.56537526 H 15.39140246 12.46645001 -11.11328348 O 15.85769568 14.43704745 -14.22003537 17 Lattice="29.09377548 0.0 0.0 0.0 29.09377548 0.0 0.0 0.0 29.09377548" Properties=species:S:1:pos:R:3 dft_energy_ryd=-368.85128441 molecule_idx=1478 crystal_idx=1280 pbc="F F F" H 12.28603734 15.86983409 -15.37097866 H 12.48438548 17.35251039 -13.29960887 C 13.00634064 15.69592928 -14.57274657 C 13.13088672 16.49384534 -13.45708718 H 13.89996461 14.11869214 -15.69883461 N 13.82407202 14.62833424 -14.74371651 C 14.17608415 16.17066603 -12.55687030 H 14.36666385 16.80127263 -11.68404353 C 14.76576637 14.33531878 -13.78538422 N 14.98018939 15.12219647 -12.69978533 O 15.28655224 12.30375364 -14.90633171 O 16.12582807 11.65664948 -17.22436658 N 15.49880253 13.22022842 -13.91583213 O 14.44368578 13.46855791 -17.01000408 S 15.76120946 12.90455924 -16.59187266 H 16.33077434 13.09923061 -13.33731081 O 16.77870853 13.90437287 -16.29117778 36 Lattice="32.2767018 0.0 0.0 0.0 32.2767018 0.0 0.0 0.0 32.2767018" Properties=species:S:1:pos:R:3 dft_energy_ryd=-912.31892826 molecule_idx=1479 crystal_idx=1281 pbc="T T T" O 13.40159471 18.89561858 16.32321556 H 13.62335196 16.77851851 15.47630217 O 13.68672666 15.97338092 18.73679533 H 13.81981966 14.66255763 16.53646819 O 13.77775410 17.12968369 13.18547409 O 14.22123077 12.56864113 15.76549215 N 14.60870581 18.90152175 16.54097632 C 14.66593774 16.55652526 15.71847646 C 14.80078233 15.12849979 16.42660322 N 14.90833893 15.81237982 18.81655239 N 15.00007068 17.18050167 13.32281494 N 15.24934291 17.58559776 16.59089923 O 15.33458093 19.85963043 16.79400892 N 15.41066326 12.86118261 15.66829896 N 15.51408224 16.58511603 14.52556673 N 15.51421034 15.17303316 17.71323659 O 15.65946497 16.10068183 19.75058802 N 15.71456026 14.28771443 15.65980312 O 15.83932000 17.60937192 12.53132910 O 16.36615088 12.10884797 15.49745787 C 16.71401551 17.55711622 16.37822480 C 16.89171539 16.87038805 14.95097619 C 16.96108784 15.35528753 17.46990391 C 17.10014490 14.67011844 16.04500964 H 17.12120431 18.57269958 16.41970067 N 17.35440916 16.74255906 17.37851451 H 17.39197026 17.51171069 14.21891935 H 17.56383393 14.87303643 18.24399831 N 17.65860107 15.64868321 15.13427448 H 17.73285271 13.77810578 16.05430623 N 18.22192773 17.32638440 18.35575302 O 18.38410649 18.54323907 18.26982078 N 18.44104479 15.16409639 14.01773641 O 18.82961051 14.00098455 14.09902405 O 18.73992549 16.54570782 19.15112720 O 18.68254969 15.98656698 13.13804014 14 Lattice="17.11792656 0.0 0.0 0.0 17.11792656 0.0 0.0 0.0 17.11792656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.29345728 molecule_idx=1480 crystal_idx=1281 pbc="F F F" H 6.47633503 9.67516737 -9.03587598 H 6.77911780 8.19506707 -6.96862900 H 6.91629671 7.97863013 -9.44970910 C 7.26417128 8.91259579 -8.96664802 C 7.62734942 8.63451033 -7.51112173 H 7.92847831 9.58068529 -7.02046170 O 8.40388885 9.42847568 -9.68360414 O 8.70810005 7.68352150 -7.42837854 H 9.18349864 7.53130835 -10.09152457 C 9.48463577 8.47748141 -9.60086538 C 9.84782007 8.19939263 -8.14533941 H 10.19570340 9.13336306 -7.66229057 H 10.33287118 8.91690889 -10.14336748 H 10.63566041 7.43681943 -8.07611131 32 Lattice="30.995296919999998 0.0 0.0 0.0 30.995296919999998 0.0 0.0 0.0 30.995296919999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-221.09972484 molecule_idx=1481 crystal_idx=1282 pbc="F F F" H 11.90772659 14.06927966 -15.44242259 H 12.91716114 15.00988423 -17.58479396 H 12.93601476 16.16066621 -16.21711986 C 12.99410180 14.08343478 -15.61260903 H 13.30390961 13.11006002 -16.01843445 H 13.30273874 15.27867355 -13.83587454 C 13.35197319 15.19402600 -16.59115730 H 13.55854903 13.52991831 -13.58358580 C 13.71581121 14.35051224 -14.29881660 H 14.58317893 16.07916500 -18.66998350 H 14.68905470 17.32675899 -17.39600330 N 14.80840560 15.29310408 -16.75609318 H 15.06323391 16.54612402 -15.04897755 C 15.10112417 16.34629489 -17.73699963 N 15.16380902 14.48162617 -14.51075770 H 15.40059521 15.64469471 -12.73790461 C 15.46629389 15.56286536 -15.46580137 H 15.54943033 13.87467826 -12.55555101 C 15.80717912 14.71908904 -13.21144946 C 16.60223254 16.48250575 -17.95430800 H 16.80433870 17.31721166 -18.64062222 N 16.92283067 15.68509742 -15.64754532 H 16.92600948 17.74143466 -16.22402936 H 17.00517396 15.55924997 -18.39406343 H 17.23676970 16.93962667 -13.94948217 C 17.25887710 16.74631747 -16.60551163 C 17.31552446 14.85722534 -13.36698460 C 17.59131121 15.96812791 -14.37059044 H 17.74297183 13.91243941 -13.73138600 H 17.76932441 15.10379737 -12.39604789 H 18.35544354 16.77565355 -16.69068792 H 18.66776013 16.06931577 -14.57326435 19 Lattice="26.8203852 0.0 0.0 0.0 26.8203852 0.0 0.0 0.0 26.8203852" Properties=species:S:1:pos:R:3 dft_energy_ryd=-148.05347013 molecule_idx=1482 crystal_idx=1283 pbc="F F F" H 11.01342648 16.01957691 -11.99319421 H 11.04682466 14.72205942 -10.92092437 N 11.58244023 15.28866650 -11.57397203 H 12.41006894 16.13123606 -13.98323730 C 12.35357747 14.55539024 -12.49311727 H 12.50733787 12.81583866 -11.21572674 C 12.74502245 15.12775171 -13.71723253 C 12.79907289 13.26533355 -12.16925928 C 13.56266904 14.40009142 -14.58445456 C 13.62620942 12.54610726 -13.04632531 H 13.97417681 11.00965756 -11.73204228 H 13.85888774 14.84580846 -15.53636278 N 14.01941452 11.23834143 -12.72141420 C 14.01752302 13.11191928 -14.28413744 H 14.50637737 11.34439048 -15.44869724 H 14.88683642 10.92631435 -13.14962203 C 14.91059333 12.34520366 -15.22527020 H 15.03130038 12.88079615 -16.17602456 H 15.91990434 12.19718016 -14.80064900 10 Lattice="18.12420036 0.0 0.0 0.0 18.12420036 0.0 0.0 0.0 18.12420036" Properties=species:S:1:pos:R:3 dft_energy_ryd=-136.81210249 molecule_idx=1483 crystal_idx=1284 pbc="F F F" H 7.22161214 8.35274921 -7.63632321 C 8.19680699 8.73751490 -8.38502426 H 8.22746679 7.11534469 -9.80928334 C 8.68415493 8.05026858 -9.51472706 H 8.80806334 10.59641277 -7.45663318 N 8.94185762 9.86545457 -8.24071163 N 9.72352491 8.77644242 -10.04048383 C 9.87292577 9.89435449 -9.24902145 H 10.56667292 10.62130559 -9.37131219 O 10.35826579 8.59150397 -10.89783108 5 Lattice="10.003414679999999 0.0 0.0 0.0 10.003414679999999 0.0 0.0 0.0 10.003414679999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-154.09049596 molecule_idx=1484 crystal_idx=1284 pbc="F F F" O 4.15474346 4.14779251 -5.53656684 H 4.57242510 5.09282893 -3.61183461 N 5.09080656 4.93195993 -5.44628628 O 5.29213567 5.51493334 -4.13430355 O 5.88988921 5.31248529 -6.27100872 32 Lattice="38.07498744 0.0 0.0 0.0 38.07498744 0.0 0.0 0.0 38.07498744" Properties=species:S:1:pos:R:3 dft_energy_ryd=-382.92527718 molecule_idx=1485 crystal_idx=1285 pbc="F F F" H 14.64397665 17.59163453 19.87340575 H 14.90783744 20.10258073 19.87041285 H 15.00799200 18.78777110 17.70094907 C 15.73045042 17.48384276 19.99999279 H 15.95977601 17.44644491 21.07339636 C 15.99638809 19.99564581 19.98531939 H 16.04917542 16.53363981 19.55259096 C 16.09779808 18.69998842 17.81824601 H 16.23109471 19.99916672 21.05914463 H 16.42623192 17.77360176 17.32596321 C 16.43572986 18.67162460 19.32768077 H 16.48639964 20.85642345 19.51391728 H 16.57914028 19.55303926 17.32318727 C 17.94554889 18.48041831 19.45737176 O 18.52852536 17.49873734 19.87553996 O 18.63490746 19.60462546 18.97110317 C 20.02085273 19.47574024 18.90138947 N 20.49425400 19.05298691 17.73043691 N 20.70335773 19.82999957 19.98760018 H 20.92082953 17.45307010 15.69236812 H 21.03174292 19.16023405 15.16441535 H 21.51466843 19.75488501 22.45116365 C 21.61001552 18.27192170 15.44991880 H 21.70788069 21.43569024 21.86398388 C 21.84659742 18.97947984 17.71309984 C 22.04202618 19.69428979 19.82477138 C 22.23015999 20.49100054 22.06401290 H 22.30513864 17.98222798 14.65581582 O 22.46241590 18.57217985 16.58911162 N 22.67652459 19.27320518 18.72254423 O 22.85861540 20.00001353 20.84827270 H 23.06120954 20.64115195 22.76013532 28 Lattice="44.0701884 0.0 0.0 0.0 44.0701884 0.0 0.0 0.0 44.0701884" Properties=species:S:1:pos:R:3 dft_energy_ryd=-263.67003351 molecule_idx=1486 crystal_idx=1286 pbc="F F F" H 19.61692902 26.07925135 -23.95223388 H 20.01831265 26.55030493 -26.29317728 H 20.22141757 24.65726622 -21.98620450 C 20.22183129 25.18023134 -24.08489606 N 20.32205298 25.59951729 -26.48146674 C 20.55224862 24.38979027 -22.99010071 C 20.67090937 24.83097099 -25.37404535 H 20.91851635 25.51570478 -27.29906987 C 21.34192900 23.23370930 -23.14096219 C 21.43981712 23.65329430 -25.53264336 N 21.64256918 22.53229035 -21.95504147 C 21.77346584 22.87149955 -24.43724643 H 21.77091881 23.36659520 -26.53327376 H 21.68341163 22.08789884 -19.50578767 H 22.37523287 21.97078246 -24.55311950 H 22.28777168 20.69222536 -17.52563747 C 22.28526086 21.18723733 -19.62164570 N 22.41631637 21.52644164 -22.10380086 C 22.61894582 20.40549494 -18.52622997 C 22.71692136 20.82507128 -20.91784996 H 23.14008309 18.54305464 -16.75963486 C 23.38784390 19.22778857 -18.68465991 C 23.50664099 19.66900196 -21.06864853 N 23.73658221 18.45923889 -17.57720824 C 23.83707406 18.87863964 -19.97377134 H 23.83748878 19.40142672 -22.07251405 H 24.04036476 17.50845995 -17.76546425 H 24.44189028 17.97955818 -20.10641251 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1487 crystal_idx=1287 pbc="F F F" H 4.79082267 5.70878891 -5.29298858 H 4.81425081 4.27039648 -4.74461218 O 5.39492652 5.02081463 -4.96239925 20 Lattice="26.54287272 0.0 0.0 0.0 26.54287272 0.0 0.0 0.0 26.54287272" Properties=species:S:1:pos:R:3 dft_energy_ryd=-223.2393559 molecule_idx=1488 crystal_idx=1287 pbc="F F F" H 9.63188782 14.18489162 -13.70649263 H 10.17394445 13.13238642 -14.97605635 N 10.38883664 13.87166088 -14.30616073 C 11.60554562 13.70888457 -13.69972991 N 12.00913097 14.42279398 -12.56671113 O 12.43383148 12.08845269 -15.21922114 N 12.52763289 12.88529677 -14.18479241 C 13.24436265 14.03864419 -12.33998682 H 13.26578073 11.30401662 -12.08824846 H 13.60552047 15.15585505 -10.65271349 C 13.76315446 13.01932672 -13.33755718 N 14.01094482 14.51356643 -11.32484130 C 14.09452208 11.66272837 -12.71243086 H 14.25945697 10.94365535 -13.52672282 H 14.64957485 14.54496680 -14.60912934 C 14.90302482 13.55549199 -14.20708242 H 14.93053195 14.13193662 -11.15079400 H 15.00526875 11.73187882 -12.10085066 H 15.04450778 12.85740771 -15.04400285 H 15.83468184 13.62830041 -13.62861747 16 Lattice="29.24549712 0.0 0.0 0.0 29.24549712 0.0 0.0 0.0 29.24549712" Properties=species:S:1:pos:R:3 dft_energy_ryd=-351.97816752 molecule_idx=1489 crystal_idx=1288 pbc="F F F" N 13.71743570 14.22087395 -16.18881070 H 13.75925134 14.23849197 -10.39710538 S 13.81143496 16.82660104 -15.27064944 H 14.08839141 12.51880203 -17.46754692 C 14.19351019 15.50195268 -16.37015694 C 14.22485856 13.56966681 -17.22857635 N 14.28732814 15.67198727 -11.77711517 N 14.27937351 14.42347958 -11.25079112 N 14.96344809 14.42348333 -17.99195203 N 14.95564092 15.67196718 -17.46586464 C 15.01814118 13.56953477 -12.01438663 C 15.04945270 15.50196709 -12.87282318 H 15.15456354 12.51885116 -11.77541377 S 15.43151011 16.82659689 -13.97230414 H 15.48377269 14.23847925 -18.84596013 N 15.52553219 14.22091021 -13.05418873 16 Lattice="29.24549712 0.0 0.0 0.0 29.24549712 0.0 0.0 0.0 29.24549712" Properties=species:S:1:pos:R:3 dft_energy_ryd=-351.97816752 molecule_idx=1490 crystal_idx=1288 pbc="F F F" N 13.71742346 15.02204544 -16.18876693 H 13.75918296 15.00447640 -10.39699553 S 13.81144554 12.41635876 -15.27065152 H 14.08839211 16.72410449 -17.46754189 C 14.19350295 13.74098856 -16.37013248 C 14.22481447 15.67342088 -17.22856903 N 14.28731473 13.57098847 -11.77709102 N 14.27950756 14.81947232 -11.25100363 N 14.96358214 14.81947607 -17.99216454 N 14.95562751 13.57096838 -17.46584049 C 15.01809709 15.67328884 -12.01437931 C 15.04944546 13.74100297 -12.87279872 H 15.15456424 16.72415362 -11.77540874 S 15.43152069 12.41635461 -13.97230622 H 15.48370431 15.00446368 -18.84585028 N 15.52551995 15.02208170 -13.05414496 23 Lattice="31.33461996 0.0 0.0 0.0 31.33461996 0.0 0.0 0.0 31.33461996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-461.43244847 molecule_idx=1491 crystal_idx=1289 pbc="F F F" H 13.16334098 15.09717442 -15.50007890 S 13.71666346 16.48522107 -13.63325812 H 13.75253352 16.77800591 -16.54011324 H 13.73053054 14.10621969 -14.12264817 C 13.95278740 14.98111926 -14.74523460 S 13.99632151 15.74563515 -11.74307421 H 14.48337113 18.27368232 -18.32540865 C 14.76540650 16.67277842 -16.92261490 C 15.18373031 17.53314484 -17.93973928 N 15.22954274 14.81460233 -15.38081371 C 15.64352309 15.70025664 -16.39749653 H 15.62954208 13.14051461 -14.21161284 C 16.15713430 13.85821841 -14.84914662 S 16.00177006 15.93550919 -11.23095973 C 16.48076682 17.46259377 -18.45622875 S 16.98849286 14.22611319 -11.88010340 H 16.65565351 13.31737133 -15.66605425 H 16.80213679 18.14730697 -19.23986040 C 16.95398484 15.63847594 -16.92121483 C 17.35878838 16.50747825 -17.93569943 S 17.59437162 14.51446354 -13.81457549 H 17.68137481 14.92750486 -16.53596381 H 18.38016446 16.43854151 -18.31003174 33 Lattice="36.70435944 0.0 0.0 0.0 36.70435944 0.0 0.0 0.0 36.70435944" Properties=species:S:1:pos:R:3 dft_energy_ryd=-952.05989675 molecule_idx=1492 crystal_idx=1290 pbc="F F F" O 14.18066322 18.11667857 -17.94301948 O 14.84855594 15.23406208 -18.69105223 N 15.34028890 18.29978170 -18.28807195 O 15.39680039 15.63143572 -16.58944003 N 15.42640687 15.83816851 -17.79724455 O 15.86239711 19.34874101 -18.67186509 O 16.05449123 17.29209405 -20.64114587 C 16.30469632 17.08676629 -18.26377113 N 16.68420717 16.74475877 -19.74782876 H 17.12099094 17.17152983 -16.31454993 O 16.98316843 19.48103464 -15.87496136 C 17.50318598 17.21985960 -17.34299942 O 17.58364932 15.90773209 -19.84951818 N 17.78772968 19.69035743 -16.78171996 O 18.13168168 20.78308299 -17.22961037 H 18.11505410 16.32510655 -17.53263079 H 18.13679583 19.29743921 -19.34292620 C 18.45119034 18.43139249 -17.43967405 C 18.93977046 18.72349150 -18.85657216 O 18.98181217 20.57644841 -20.89459134 H 19.04429282 17.76274642 -19.38191133 O 19.55959338 18.33075738 -15.28570207 N 19.62458967 17.98557413 -16.45439771 N 20.09543276 20.14508759 -20.61319528 C 20.23317398 19.45429403 -19.17780770 O 20.45154897 17.24205624 -16.98436291 O 20.91790558 20.21800823 -17.07124322 N 20.69408038 20.58491599 -18.22367157 O 21.12345077 20.20990401 -21.27314397 O 21.17784911 17.45158539 -20.01145773 O 20.81802331 21.70779729 -18.69428792 N 21.45577367 18.46457336 -19.37220269 O 22.54064423 18.81263318 -18.93331782 45 Lattice="42.46136748 0.0 0.0 0.0 42.46136748 0.0 0.0 0.0 42.46136748" Properties=species:S:1:pos:R:3 dft_energy_ryd=-459.60509984 molecule_idx=1493 crystal_idx=1291 pbc="F F F" H 17.96133564 18.44772567 -18.44600073 H 17.95558056 20.97814855 -18.60573664 H 18.05860705 19.64383679 -22.10879121 H 18.21451651 23.41945293 -19.07063473 H 18.55359782 17.96720991 -21.81283915 H 18.73956298 18.67360037 -23.44411381 C 18.82225540 18.35775159 -19.15397630 C 18.81189129 20.84204218 -19.26813194 C 18.80941519 18.88113395 -22.36852479 H 18.86117996 23.82871409 -20.68109750 C 19.09997988 23.35930832 -19.71642605 O 19.24983216 17.24087400 -19.48265494 C 19.34385055 19.62686710 -19.61805203 C 19.51133705 21.92628132 -19.90199117 H 19.90572930 23.95314743 -19.26151373 C 20.18884297 19.34280529 -22.01429345 H 20.36949582 26.13180787 -22.82142067 C 20.48521689 19.84689314 -20.57252760 C 20.53965622 21.38527414 -20.67205973 H 20.62104882 26.03547185 -21.03133242 O 20.86636343 24.26908654 -22.14898966 C 20.98405134 25.71496018 -22.01759935 H 21.11887587 19.12425743 -23.91029739 C 21.21456675 19.41499841 -22.86402608 H 21.42618649 17.90742788 -18.52738928 C 21.53538854 22.08840606 -21.44485252 C 21.60886105 23.58461840 -21.23686466 H 21.62476064 19.57810232 -17.96890144 C 21.85455317 19.31327032 -20.09156881 C 22.00532142 18.82945968 -18.68206032 H 22.03831246 26.00103539 -22.12890871 O 22.19108316 24.09845747 -20.28855324 C 22.48652205 21.46652077 -22.22462946 C 22.54830505 19.94558252 -22.36743116 C 22.84384863 19.37513354 -20.98613528 H 23.06026000 18.62879986 -18.45307339 H 23.34680052 19.68812389 -23.06759361 O 23.50532468 23.53924615 -22.95866608 C 23.51443763 22.30816042 -22.89120541 H 23.86595466 19.08333968 -20.74501795 O 24.52602089 21.55704463 -23.43846214 H 25.16966822 22.81456868 -24.98926330 C 25.56759545 22.33950393 -24.08263014 H 25.93649010 23.11851093 -23.40309355 H 26.35601539 21.62153817 -24.32916831 24 Lattice="27.89990028 0.0 0.0 0.0 27.89990028 0.0 0.0 0.0 27.89990028" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.47069789 molecule_idx=1494 crystal_idx=1292 pbc="F F F" H 10.76507700 13.81544993 -12.97857163 O 11.52913118 13.28579216 -12.68148548 O 11.72002855 15.62451281 -14.29747529 H 11.95696488 16.55413524 -14.47803249 H 12.28518917 13.09187267 -14.62274686 C 12.58257990 13.50088771 -13.63869098 C 12.91184453 14.98411323 -13.80635168 H 12.72816369 11.23861364 -12.48790464 H 13.19060559 15.41112178 -12.82453043 O 13.54604224 11.32932613 -13.01393516 C 13.80488177 12.74048927 -13.12325883 H 14.08493509 13.15023504 -12.13379230 H 13.80769070 14.74236185 -15.75881314 C 14.08770514 15.15212377 -14.76933606 O 14.34660318 16.56330064 -14.87867513 H 14.70200054 12.48148557 -15.06810915 H 15.16439487 16.65397405 -15.40471103 C 14.98078597 12.90849616 -14.08629705 C 15.31001804 14.39169916 -14.25389582 H 15.60742672 14.80070215 -13.26983693 H 15.93564563 11.33847789 -13.41457828 O 16.17258954 12.26806108 -13.59515233 O 16.36345272 14.60684916 -15.21111570 H 17.12756432 14.07723983 -14.91402445 21 Lattice="27.10631196 0.0 0.0 0.0 27.10631196 0.0 0.0 0.0 27.10631196" Properties=species:S:1:pos:R:3 dft_energy_ryd=-237.93775332 molecule_idx=1495 crystal_idx=1293 pbc="F F F" H 11.54824715 12.50461763 -14.46139744 H 11.77611861 14.72078932 -15.19166231 C 12.52872127 12.55539500 -13.96009406 H 12.51328517 11.87329863 -13.10094526 N 12.71025836 13.93585049 -13.51186252 C 12.76537885 14.76966220 -14.70734820 H 12.70214188 13.78005726 -10.86587840 H 12.97080931 15.81002773 -14.42247409 H 13.69313073 12.37120999 -11.36388246 N 13.60006643 12.13188363 -14.88129251 C 13.68052052 13.47252872 -11.27658746 C 13.88629500 14.12671129 -12.64026249 H 14.00424046 15.20831713 -12.47876841 N 13.81629573 14.32382919 -15.64770870 H 14.04002722 11.22262788 -14.78615026 C 14.30307184 13.02638614 -15.67594433 H 14.41235811 15.00118012 -16.11218508 H 14.75786990 13.39207128 -9.62409665 H 14.82233506 13.75149224 -13.09275956 O 14.76829186 13.92098267 -10.44069746 O 15.29239543 12.69294042 -16.34986109 28 Lattice="29.31725664 0.0 0.0 0.0 29.31725664 0.0 0.0 0.0 29.31725664" Properties=species:S:1:pos:R:3 dft_energy_ryd=-320.56058937 molecule_idx=1496 crystal_idx=1294 pbc="F F F" H 12.03931611 15.24191519 -14.72861108 H 12.72952880 13.13815358 -13.47425250 H 12.69936910 15.80764528 -12.19510590 O 12.81311719 13.83782807 -17.23336438 C 13.04477054 15.20647265 -14.29649891 H 13.18904529 17.16420301 -13.25700166 C 13.31725619 16.08950073 -13.05944904 C 13.51831291 13.80344629 -13.84039715 H 13.93094330 16.43526025 -15.95681538 N 14.03355433 14.05416679 -17.29400871 C 14.17349232 15.61856598 -15.26931843 H 14.39973185 12.23038951 -15.28600839 O 14.71352890 14.02921879 -18.33100740 C 14.51778292 13.24617829 -14.90002823 C 14.70269281 14.35204290 -15.97795769 C 14.72546664 14.12065149 -12.87702526 H 14.71470835 13.66103587 -11.88275989 C 14.79554826 15.67060116 -12.89939813 H 15.34853352 16.12793158 -12.06950409 C 15.39583563 15.93620085 -14.30215058 C 15.72106075 13.56643757 -13.94797664 H 15.80277887 16.94159171 -14.44916019 N 16.14923028 14.63857024 -16.10288366 H 16.39454367 12.74377388 -13.69078819 C 16.38322222 14.79747025 -14.64404550 O 16.84523037 13.42435452 -16.51285941 H 16.84851796 13.53436684 -17.48525349 H 17.44149621 14.97064197 -14.42498545 16 Lattice="30.88024884 0.0 0.0 0.0 30.88024884 0.0 0.0 0.0 30.88024884" Properties=species:S:1:pos:R:3 dft_energy_ryd=-296.04639608 molecule_idx=1497 crystal_idx=1295 pbc="F F F" H 12.08870155 13.92190927 -17.83337150 O 12.56833542 14.69265065 -17.45805570 C 13.60161658 14.17227927 -16.74071089 O 13.82111957 12.97054884 -16.63190938 N 14.08249738 16.51897407 -16.14336922 C 14.46281827 15.22703953 -16.08792385 H 14.59555726 18.44420913 -15.55369996 C 14.89101579 17.39243516 -15.51489803 C 15.63084157 14.81539005 -15.43866846 H 15.93234224 13.77039665 -15.41333868 N 16.02333233 17.11450284 -14.84279835 C 16.38554516 15.81635660 -14.81986461 C 17.64809796 15.41242983 -14.09680663 O 18.12985464 14.28715507 -14.16999345 O 18.17970574 16.42023547 -13.35179373 H 18.97941934 16.04428836 -12.92359835 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1498 crystal_idx=1295 pbc="F F F" O 4.72880655 5.02438202 -5.28926399 H 5.07812505 5.74632610 -4.73743409 H 5.19306840 4.22929190 -4.97330193 12 Lattice="21.457578239999997 0.0 0.0 0.0 21.457578239999997 0.0 0.0 0.0 21.457578239999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-196.54122977 molecule_idx=1499 crystal_idx=1296 pbc="F F F" H 8.74088289 9.75941544 -10.03071911 H 9.21155409 9.73270632 -11.77473538 C 9.55036227 9.56637701 -10.74845588 H 9.90752354 8.53974428 -10.59527995 O 10.35429856 11.60002957 -12.52462358 N 10.65432030 10.49547807 -10.50372390 C 10.97920956 11.52170256 -11.46542711 O 11.11104202 9.50246126 -8.61282237 N 11.42732714 10.40823359 -9.38648561 N 11.98866927 12.35110347 -11.08706865 H 12.29516712 13.03863439 -11.76463698 H 12.49269828 12.19716904 -10.21907660 22 Lattice="29.09128824 0.0 0.0 0.0 29.09128824 0.0 0.0 0.0 29.09128824" Properties=species:S:1:pos:R:3 dft_energy_ryd=-326.8026405 molecule_idx=1500 crystal_idx=1297 pbc="F F F" H 12.52339078 13.77901211 -15.29973801 H 12.77679956 14.02006278 -13.20484326 H 14.10276620 11.65092654 -13.00143316 H 13.38854412 15.94322000 -14.59460525 H 13.42721283 12.39410539 -15.99142778 C 13.52745137 13.40330299 -15.57164711 N 13.61934093 13.45397713 -13.07846441 O 14.10920341 14.24295342 -16.58485362 H 14.14168642 13.85277589 -12.29394919 O 14.24230267 18.23782821 -14.11566096 C 14.46147949 15.98274350 -14.78516951 C 14.45124708 13.46450891 -14.30117166 H 14.77401937 19.05122402 -13.97623226 C 15.00830794 15.12974397 -15.95468314 C 15.13423808 17.26951654 -14.52475805 C 15.29209171 14.70920462 -14.56174062 O 14.88757944 11.22647806 -13.45523427 C 15.35592877 12.20332711 -14.27803708 H 15.74333422 15.56553582 -16.62874126 H 16.28861230 14.80498487 -14.13187788 O 16.33694936 17.48241346 -14.65091941 O 16.35622572 12.08086645 -14.96352397 40 Lattice="55.6369128 0.0 0.0 0.0 55.6369128 0.0 0.0 0.0 55.6369128" Properties=species:S:1:pos:R:3 dft_energy_ryd=-325.96001832 molecule_idx=1501 crystal_idx=1298 pbc="F F F" H 23.90869256 28.98636422 34.31181528 H 24.73570933 28.98522411 32.00854635 C 24.86115153 28.50463111 34.08910382 H 25.21789515 27.89004708 36.13196085 C 25.33666695 28.49748683 32.77679013 H 25.44403373 28.88557805 30.12674246 C 25.59193465 27.88613842 35.10829933 H 25.66451130 29.09505512 27.33980378 N 26.31257378 28.37783405 30.02405004 C 26.57405836 28.52437328 27.53135261 C 26.55585719 27.86832615 32.44559340 H 26.65508616 28.86525344 24.50929092 C 26.80771772 27.26072737 34.79679124 C 26.95028063 28.14627003 28.81676871 C 27.03881136 27.81481967 31.07108542 C 27.28442547 27.25312825 33.48692531 C 27.41846865 28.33973774 25.07359187 H 27.38066809 26.76542025 35.58126750 C 27.43545691 28.13713274 26.48907465 H 27.41088522 28.90094488 22.38060998 C 28.14707898 27.39888908 29.11779508 C 28.17313479 27.21572137 30.53639309 H 28.22798255 26.75875042 33.25674513 H 28.29639779 28.98918797 20.07277374 C 28.35348492 28.40776249 22.14429880 C 28.55872871 27.75284870 24.53871046 C 28.63105974 27.38735914 26.78885945 C 28.85276619 28.45556693 20.84399998 H 28.93981748 26.69769383 31.10313928 C 29.00580784 27.00708697 28.07460411 C 29.05983489 27.74213948 23.16972746 N 29.27473765 27.16867707 25.58159115 H 29.91715066 26.43948091 28.26651279 C 30.07039366 27.83727218 20.52632927 H 30.15630037 26.68368198 25.47972867 C 30.27794138 27.11511246 22.83103804 H 30.46376249 27.88029102 19.51078791 C 30.77717323 27.16493376 21.52828461 H 30.85864302 26.58390891 23.58602207 H 31.72962590 26.68584961 21.29990248 33 Lattice="39.16598616 0.0 0.0 0.0 39.16598616 0.0 0.0 0.0 39.16598616" Properties=species:S:1:pos:R:3 dft_energy_ryd=-313.33127622 molecule_idx=1502 crystal_idx=1299 pbc="F F F" H 15.58038374 18.49020941 -17.43588794 H 15.91716403 17.76444415 -22.51174025 O 16.33112236 18.63564184 -18.05059060 O 16.25441027 16.73817008 -20.51056398 O 16.69568655 18.24490713 -22.15832893 O 16.86638085 16.59593840 -17.18257036 C 16.94507497 17.66654888 -20.93285441 C 17.11709759 17.50889567 -17.95469483 C 18.09405928 18.24357722 -20.19193755 C 18.36220921 17.61856102 -18.83606911 H 18.43544810 15.56864542 -19.54788804 H 18.62370748 19.53313561 -21.75293746 C 18.87737683 19.19326418 -20.74548014 H 19.02753791 18.30266591 -18.28373183 C 19.06193645 16.25464506 -18.96543419 H 19.22161734 15.81501148 -17.97368930 H 19.70435638 21.83691276 -20.80997756 H 19.92316845 20.02711711 -19.05961133 H 20.02915245 16.37629282 -19.46997957 C 20.09493319 19.82070664 -20.12855919 C 20.52580340 21.10305827 -20.85858061 H 20.67205487 20.86447890 -21.92464478 H 20.75770378 22.94195676 -18.83100740 H 20.92917902 19.09454965 -20.16223452 H 21.45249295 21.46131795 -18.16609140 C 21.64579668 22.28861018 -18.86761543 C 21.80126498 21.74027745 -20.29314044 H 22.11249597 22.56594896 -20.95404988 H 22.62309661 21.00321162 -20.31116260 H 22.77140705 23.44963128 -17.38612105 C 22.88378428 23.07018176 -18.41164131 H 23.06405313 23.93065603 -19.07405774 H 23.78144307 22.43422977 -18.44052537 27 Lattice="38.44151136 0.0 0.0 0.0 38.44151136 0.0 0.0 0.0 38.44151136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-393.38372388 molecule_idx=1503 crystal_idx=1300 pbc="F F F" H 16.76490962 17.35619358 -17.72166809 H 16.91691172 15.05028987 -18.83187017 O 16.93570317 21.11411682 -17.79861225 H 17.47261726 19.43719634 -18.14918705 C 17.65031670 16.93824987 -18.23202942 H 17.64903740 15.07031900 -17.24510897 O 17.68018121 23.15240841 -18.13228113 C 17.78381595 15.44862148 -18.27350142 N 17.77556302 21.92638043 -18.28109093 N 18.28763761 19.05479187 -18.65819562 N 18.53144871 17.71304602 -18.77291992 C 18.90117702 21.39085560 -19.04384273 C 19.09346499 14.93017555 -18.87032748 H 19.12299592 13.83377416 -18.82914045 H 19.20169241 15.24568075 -19.91602657 C 19.12712569 19.98072605 -19.20117645 H 19.57146304 23.38926431 -19.49136465 C 19.76489637 22.32717453 -19.62065593 H 19.95384524 15.32628755 -18.31460353 C 20.26905159 19.58277947 -19.95332854 H 20.44982994 18.51737545 -20.07084440 C 20.85361711 21.88883167 -20.35566693 C 21.11284860 20.51378155 -20.52216766 O 21.48884453 24.08428234 -20.81088551 N 21.74947010 22.87944996 -20.97542260 H 21.98035275 20.20713284 -21.10310545 O 22.71652866 22.44616094 -21.63032243 18 Lattice="26.9955504 0.0 0.0 0.0 26.9955504 0.0 0.0 0.0 26.9955504" Properties=species:S:1:pos:R:3 dft_energy_ryd=-237.91841379 molecule_idx=1504 crystal_idx=1301 pbc="F F F" H 11.88395408 11.39213600 -13.69240970 O 12.00486317 11.26217311 -16.11938101 H 12.25261435 12.12476327 -11.38668827 N 12.49271776 12.12466360 -14.05328998 C 12.63733315 12.12934586 -15.49474261 C 12.88371541 12.91546796 -11.78927699 C 13.07229619 12.98640104 -13.19027808 H 13.35455151 13.78860122 -9.88868290 C 13.50149393 13.14031199 -15.99862760 C 13.49716005 13.84158378 -10.96780193 H 13.65173396 13.17198862 -17.07426940 N 13.87955120 13.96801073 -13.70881549 C 14.17280694 14.09536916 -15.22885632 C 14.30589715 14.85400046 -11.52843058 C 14.47945891 14.88570264 -12.89308241 H 14.79467399 15.59976769 -10.90603794 O 14.94377443 15.01103119 -15.53671895 H 15.08847389 15.60575171 -13.43967977 21 Lattice="30.16000764 0.0 0.0 0.0 30.16000764 0.0 0.0 0.0 30.16000764" Properties=species:S:1:pos:R:3 dft_energy_ryd=-309.66603937 molecule_idx=1505 crystal_idx=1302 pbc="F F F" O 11.13425768 16.52872589 -15.52028483 H 11.51061276 17.22396414 -16.08867478 H 11.43112315 14.51465237 -15.35770834 C 12.02815208 15.42143160 -15.50389446 H 12.61248948 15.37145504 -16.43942576 O 12.92338601 15.44612877 -14.38162188 H 13.27818021 17.50566668 -14.49061870 C 13.82163367 16.55225238 -14.38646474 H 14.33848144 16.53366960 -13.41850870 S 15.05715179 16.58917734 -15.74920837 H 15.01677591 14.43837182 -13.55588269 C 15.89570910 14.34904258 -14.18998243 C 16.04992445 15.22632886 -15.26560546 H 16.73547620 12.68481261 -13.10295178 C 16.85029588 13.35742060 -13.95082581 N 17.13451849 15.08855786 -16.12663186 O 17.23964597 15.90479020 -17.12237797 C 17.94498294 13.24212472 -14.81713022 C 18.06620294 14.10338691 -15.89425588 H 18.70913718 12.48063914 -14.66965714 H 18.87416282 14.08970110 -16.62058847 15 Lattice="21.98233296 0.0 0.0 0.0 21.98233296 0.0 0.0 0.0 21.98233296" Properties=species:S:1:pos:R:3 dft_energy_ryd=-149.78763862 molecule_idx=1506 crystal_idx=1303 pbc="F F F" H 7.76321349 11.65471136 -9.78919700 H 8.31777841 10.35156790 -12.15872290 C 8.73728870 11.41479683 -10.20731998 C 9.01816890 10.74697100 -11.43330486 N 9.84620239 11.75413491 -9.51756310 C 10.40843668 10.70463451 -11.46087331 N 10.84268634 11.31370431 -10.32852971 H 11.45677531 10.44465216 -13.19333694 N 11.48267782 10.19418776 -12.20609864 C 12.28860520 11.34993100 -10.18673667 H 12.61030922 10.79812625 -9.29224356 H 12.64848556 12.38702120 -10.11413443 C 12.73676391 10.63745063 -11.50843404 H 13.31362693 11.31916004 -12.14823107 H 13.36083884 9.76080784 -11.28713133 16 Lattice="23.77626804 0.0 0.0 0.0 23.77626804 0.0 0.0 0.0 23.77626804" Properties=species:S:1:pos:R:3 dft_energy_ryd=-181.41001084 molecule_idx=1507 crystal_idx=1304 pbc="F F F" H 9.60296132 11.06218089 -12.97069957 O 9.70250407 12.19959287 -10.04662325 H 10.59371617 13.44986829 -12.36702548 C 10.65337407 11.34660266 -12.90839683 C 10.81754102 12.27221790 -10.55624393 C 11.09610810 12.51689780 -12.07204237 H 11.61433193 9.81092395 -14.12507432 C 11.67936142 10.69731527 -13.49694290 C 12.13328554 12.12792548 -9.90339977 H 12.24049084 11.91344929 -8.84180756 C 12.62713361 12.52856214 -12.20194635 C 12.96339372 11.34024053 -13.15553738 H 13.05537630 13.44562426 -12.63391283 C 13.12707842 12.27377589 -10.80515136 O 14.09421448 11.02206960 -13.51354965 H 14.19320989 12.18683413 -10.59572742 10 Lattice="16.9216992 0.0 0.0 0.0 16.9216992 0.0 0.0 0.0 16.9216992" Properties=species:S:1:pos:R:3 dft_energy_ryd=-86.33310209 molecule_idx=1508 crystal_idx=1305 pbc="F F F" H 6.90674014 9.70163774 -7.32226647 H 7.53089068 7.53273132 -6.76494191 N 7.57402833 9.80686603 -8.10119455 N 8.03865706 7.50470543 -7.64423045 C 8.21804870 8.70872855 -8.32028150 H 8.70802711 8.25980735 -10.36200993 H 8.76594489 6.79879391 -7.70440499 C 9.20902354 8.64352715 -9.46070745 H 9.58034495 9.65140233 -9.67319372 H 10.05458684 7.97809241 -9.23306124 34 Lattice="41.18123268 0.0 0.0 0.0 41.18123268 0.0 0.0 0.0 41.18123268" Properties=species:S:1:pos:R:3 dft_energy_ryd=-473.44556116 molecule_idx=1509 crystal_idx=1306 pbc="F F F" H 17.91285921 17.87237754 -21.95264880 N 18.46953790 18.62420643 -22.35630187 N 18.51647554 18.63804101 -23.71914405 O 18.89568608 19.33733650 -20.23207136 C 19.07161716 19.49782229 -21.45460878 H 18.75232343 18.90098628 -25.96023165 C 19.20809045 19.60312114 -24.25691395 H 19.39105432 23.29211377 -19.76139885 O 19.27572886 19.65855614 -25.62656947 H 19.34069748 23.41000293 -17.27763675 C 19.86692280 20.56315748 -22.09886017 C 19.91568508 20.62434398 -23.51563719 C 19.92671650 22.54747256 -19.17220961 C 19.89210872 22.60849701 -17.76885932 H 20.66884682 21.66253127 -25.25577692 C 20.63765481 21.64516432 -24.16792160 C 20.57529719 21.52422240 -21.33556531 C 20.60237044 21.52418560 -19.84201248 C 20.54000532 21.64514837 -17.00985827 H 20.50878860 21.66253849 -15.92181739 C 21.28552932 22.60845657 -23.40858560 C 21.25092339 22.54746466 -22.00562746 C 21.26195937 20.62432877 -17.66189009 C 21.31069390 20.56324061 -19.07890599 H 21.83697122 23.41003197 -23.90004647 O 21.90193225 19.65852670 -15.55111357 H 21.78661203 23.29214193 -21.41622149 C 21.96940688 19.60332102 -16.92060302 H 22.42530513 18.90101045 -15.21740568 C 22.10600859 19.49786793 -19.72308532 O 22.28198739 19.33735285 -20.94550960 N 22.66123890 18.63791725 -17.45855909 N 22.70826530 18.62396371 -18.82145428 H 23.26466624 17.87251673 -19.22491526 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1510 crystal_idx=1307 pbc="F F F" H 4.69412909 4.51477811 -4.44956211 O 4.75544218 5.31304156 -5.00323670 H 5.55042873 5.17218035 -5.54720119 22 Lattice="28.78641612 0.0 0.0 0.0 28.78641612 0.0 0.0 0.0 28.78641612" Properties=species:S:1:pos:R:3 dft_energy_ryd=-161.81485872 molecule_idx=1511 crystal_idx=1307 pbc="F F F" H 12.73579156 16.13832078 -16.80284741 H 12.98722005 13.84569289 -17.45619197 H 13.51759814 17.36881824 -15.75917366 C 13.66114538 16.41203574 -16.27281242 C 13.99914262 13.58861561 -17.10471309 C 14.04512185 15.35097546 -15.27789868 H 14.07478083 14.66864628 -11.01216254 H 14.14921829 12.50799850 -17.20170235 C 14.20417330 14.00596104 -15.67389374 N 14.23188946 15.72489872 -13.99723671 H 14.34213253 12.24750623 -11.73586773 H 14.43819487 16.53282671 -17.04445649 N 14.54844758 13.05543996 -14.78309261 C 14.57615610 14.77437647 -13.10643928 H 14.63110634 16.27234076 -11.57864823 H 14.70554661 14.11166801 -17.76817972 C 14.73520930 13.42935802 -13.50242308 C 14.78118219 15.19171716 -11.67561625 C 15.11918552 12.36829560 -12.50751348 H 15.26273347 11.41149981 -13.02112669 H 15.79309851 14.93462139 -11.32414147 H 16.04454823 12.64200938 -11.97748518 17 Lattice="27.75791592 0.0 0.0 0.0 27.75791592 0.0 0.0 0.0 27.75791592" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.91099823 molecule_idx=1512 crystal_idx=1308 pbc="F F F" H 11.34597139 13.10446847 -13.99527704 H 11.32831885 12.28121690 -15.57939317 C 11.97244120 12.75742412 -14.82663895 H 12.52139890 10.84940086 -13.94396602 S 12.67243510 14.20704110 -15.69064273 C 13.01861624 11.75175481 -14.32745774 H 13.69712353 11.45890912 -15.13746619 C 13.89880269 14.63847610 -14.53527899 S 14.00761151 12.35566055 -12.90984440 O 14.37847170 16.88916511 -15.35940717 C 14.38869503 13.94488409 -13.47547335 C 14.54885656 15.96892526 -14.58227680 O 15.04015708 15.02454447 -11.43424476 O 15.46841993 16.03620676 -13.52932843 C 15.42419521 14.79525355 -12.77288912 H 15.77187983 15.49530004 -10.99158874 H 16.43858245 14.36334580 -12.83080362 17 Lattice="27.75791592 0.0 0.0 0.0 27.75791592 0.0 0.0 0.0 27.75791592" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.91099823 molecule_idx=1513 crystal_idx=1308 pbc="F F F" H 11.34597139 14.65105825 -13.99527704 H 11.32831885 15.47430982 -15.57939317 C 11.97244120 14.99810260 -14.82663895 H 12.52139890 16.90612586 -13.94396602 S 12.67243510 13.54848562 -15.69064273 C 13.01861624 16.00377191 -14.32745774 H 13.69712353 16.29661760 -15.13746619 C 13.89880269 13.11705062 -14.53527899 S 14.00761151 15.39986617 -12.90984440 O 14.37847170 10.86636161 -15.35940717 C 14.38869503 13.81064263 -13.47547335 C 14.54885656 11.78660146 -14.58227680 O 15.04015708 12.73098225 -11.43424476 O 15.46841993 11.71931996 -13.52932843 C 15.42419521 12.96027317 -12.77288912 H 15.77187983 12.26022668 -10.99158874 H 16.43858245 13.39218092 -12.83080362 20 Lattice="30.82441824 0.0 0.0 0.0 30.82441824 0.0 0.0 0.0 30.82441824" Properties=species:S:1:pos:R:3 dft_energy_ryd=-289.58859117 molecule_idx=1514 crystal_idx=1309 pbc="F F F" H 12.19413388 14.65353156 18.30055510 N 12.85722050 15.18822842 17.74735592 H 12.63733478 16.15118924 17.50824002 S 14.05571567 12.87183987 17.28232566 C 13.85469108 14.51622701 17.11214139 H 14.58119886 17.15377985 17.51267161 C 14.75766236 15.36758528 16.28628419 C 15.00552064 16.71574156 16.60805515 H 15.15555637 13.77576078 14.91936093 C 15.38421744 14.81479493 15.15823864 S 17.31688435 15.86338431 11.80411570 C 15.84476661 17.48910416 15.79780486 H 16.04242650 18.52852219 16.05933476 C 16.23088841 15.58171141 14.34579854 C 16.90105602 14.98207595 13.15344824 C 16.44353490 16.93515751 14.66757464 H 17.08951484 17.52624783 14.01867155 N 17.13333686 13.64613945 13.23788549 H 17.59778115 13.18963555 12.45875660 H 17.00188164 13.13466616 14.10670415 20 Lattice="30.82441824 0.0 0.0 0.0 30.82441824 0.0 0.0 0.0 30.82441824" Properties=species:S:1:pos:R:3 dft_energy_ryd=-289.58859117 molecule_idx=1515 crystal_idx=1309 pbc="F F F" H 12.19413388 16.15500074 18.30055510 N 12.85722050 15.62030388 17.74735592 H 12.63733478 14.65734306 17.50824002 S 14.05571567 17.93669243 17.28232566 C 13.85469108 16.29230529 17.11214139 H 14.58119886 13.65475245 17.51267161 C 14.75766236 15.44094702 16.28628419 C 15.00552064 14.09279074 16.60805515 H 15.15555637 17.03277152 14.91936093 C 15.38421744 15.99373737 15.15823864 S 17.31688435 14.94514799 11.80411570 C 15.84476661 13.31942814 15.79780486 H 16.04242650 12.28001011 16.05933476 C 16.23088841 15.22682089 14.34579854 C 16.90105602 15.82645635 13.15344824 C 16.44353490 13.87337479 14.66757464 H 17.08951484 13.28228447 14.01867155 N 17.13333686 17.16239285 13.23788549 H 17.59778115 17.61889675 12.45875660 H 17.00188164 17.67386614 14.10670415 19 Lattice="26.419992479999998 0.0 0.0 0.0 26.419992479999998 0.0 0.0 0.0 26.419992479999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-306.27034841 molecule_idx=1516 crystal_idx=1310 pbc="F F F" H 11.81808918 15.87575862 -15.11068158 H 11.80087390 12.04968134 -15.03806952 H 11.81879594 15.56312031 -12.70578984 C 11.99427688 14.78826737 -15.30700807 O 12.08224342 11.84659402 -13.01625174 C 12.09770154 14.52101537 -12.87431606 C 12.20814666 13.97623048 -14.11744149 O 11.99624472 14.33998431 -16.45836031 O 12.28424926 13.84060366 -11.72939359 C 12.40778736 12.49251758 -14.24316589 H 12.61434315 11.94090275 -11.03588871 C 12.81327539 12.47647633 -11.96905147 O 13.80475235 12.17725758 -14.63122053 C 14.27508127 12.51985401 -12.31120146 C 14.65777354 12.30144745 -13.59939641 O 14.99248331 12.78335509 -10.06011760 C 15.26891569 12.65665856 -11.25746677 H 15.70270105 12.18304184 -13.89460933 H 16.33105345 12.63602140 -11.60935763 13 Lattice="21.10888836 0.0 0.0 0.0 21.10888836 0.0 0.0 0.0 21.10888836" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.78155056 molecule_idx=1517 crystal_idx=1311 pbc="F F F" H 7.70285599 9.58759935 -10.21254988 O 8.73090128 10.21702516 -12.21246806 O 8.64478759 9.73475873 -9.97852961 C 9.26801639 10.13317775 -11.12368122 O 10.11156246 12.27288006 -9.43985114 C 10.78172548 10.37717651 -10.85064400 C 10.97395243 11.48430254 -9.78406121 H 11.30339680 8.51797601 -11.08353865 O 11.33914234 10.83173316 -12.07140519 O 11.40826219 9.19023090 -10.38027334 O 12.27781717 11.53479969 -9.37303664 H 12.34660965 12.30832506 -8.77171310 H 12.28934140 10.98838625 -11.89661919 13 Lattice="21.10888836 0.0 0.0 0.0 21.10888836 0.0 0.0 0.0 21.10888836" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.78155056 molecule_idx=1518 crystal_idx=1311 pbc="F F F" H 7.70285599 11.51676545 -10.21254988 O 8.73090128 10.88733964 -12.21246806 O 8.64478759 11.36960607 -9.97852961 C 9.26801639 10.97118705 -11.12368122 O 10.11156246 8.83148474 -9.43985114 C 10.78172548 10.72718829 -10.85064400 C 10.97395243 9.62006226 -9.78406121 H 11.30339680 12.58638879 -11.08353865 O 11.33914234 10.27263164 -12.07140519 O 11.40826219 11.91413390 -10.38027334 O 12.27781717 9.56956511 -9.37303664 H 12.34660965 8.79603974 -8.77171310 H 12.28934140 10.11597855 -11.89661919 34 Lattice="41.68201464 0.0 0.0 0.0 41.68201464 0.0 0.0 0.0 41.68201464" Properties=species:S:1:pos:R:3 dft_energy_ryd=-656.6899852 molecule_idx=1519 crystal_idx=1312 pbc="F F F" O 17.80745125 20.55869591 -23.45801242 O 18.60487793 19.94463958 -21.40627313 C 18.66162856 20.62194790 -22.60359672 H 19.23906497 19.10198406 -18.21005149 O 19.16099541 18.51103425 -18.98408409 O 19.57718631 22.53351151 -26.03578623 O 19.63036632 23.93777114 -23.93145507 H 19.63975540 20.97418890 -19.91260093 H 19.73064946 22.44905854 -22.19171581 C 19.83854773 20.17348044 -20.64311694 C 19.95701968 21.45387529 -22.60938005 C 20.19744172 18.88004822 -19.89972028 S 20.22159497 22.94799610 -24.81420067 H 20.26686935 18.06734234 -20.63594824 H 20.52257153 21.06209799 -15.85676597 O 20.53350727 21.58055420 -23.92371147 C 20.87696012 20.66797067 -21.67118187 O 21.46960551 19.53900945 -22.32829257 C 21.57235028 21.33469929 -16.00825493 O 21.42641616 20.10850331 -18.24044023 C 21.54529992 18.98485721 -19.19179138 H 21.67401663 22.26394297 -16.57905415 H 21.64877211 21.29386568 -21.19303685 H 21.85971551 24.28627395 -25.82561592 C 21.91075976 23.39903218 -25.18250971 H 21.72727450 18.05731936 -18.63213948 H 22.09510919 21.40936410 -15.04747122 O 22.15376586 18.75091271 -16.25111101 H 21.69776513 19.81157602 -23.23814175 S 22.38116615 20.02450286 -16.91020008 H 22.36799606 19.18939447 -19.88974734 H 22.37714121 22.56477032 -25.71761739 H 22.43076569 23.62220849 -24.24511180 O 23.72867620 20.42665460 -17.26494696 16 Lattice="26.7425928 0.0 0.0 0.0 26.7425928 0.0 0.0 0.0 26.7425928" Properties=species:S:1:pos:R:3 dft_energy_ryd=-191.48474247 molecule_idx=1520 crystal_idx=1313 pbc="F F F" H 11.13498783 13.84508503 -12.85490130 H 11.59647763 15.67044417 -11.10880486 O 11.93233116 12.14754560 -14.46032830 N 12.05496782 14.16452448 -12.56274854 C 12.36805214 15.12756383 -11.64284800 C 13.05541094 12.56735385 -14.10385233 C 13.20601525 13.62285002 -13.09490597 H 13.53023319 11.43057300 -16.37616073 C 13.75604216 15.21555287 -11.57553140 H 13.80367530 10.24260724 -15.29515448 N 14.21905673 12.05653221 -14.63073040 N 14.20772102 11.10712429 -15.67375819 C 14.28604537 14.26799394 -12.48835710 H 14.31749511 15.88909823 -10.93633652 H 15.11582696 12.49459771 -14.44466177 H 15.33808650 14.07297860 -12.67334512 29 Lattice="41.47218684 0.0 0.0 0.0 41.47218684 0.0 0.0 0.0 41.47218684" Properties=species:S:1:pos:R:3 dft_energy_ryd=-468.48101383 molecule_idx=1521 crystal_idx=1314 pbc="F F F" H 16.75205691 22.13877060 -19.23845073 H 17.24713289 21.74572780 -20.92012704 C 17.58891935 21.83472892 -19.88214067 H 18.40486236 22.56466923 -19.80565824 S 18.13547671 20.22528245 -19.22109629 H 19.24376813 21.88725657 -24.11689121 C 19.66807307 19.96840671 -20.06408941 S 19.74625529 20.45987593 -21.75949125 C 20.34567301 21.88816533 -24.13987142 S 20.45105051 18.53555918 -17.90231084 H 20.69698125 20.84905613 -24.22723363 H 20.68412883 22.44685110 -25.01789364 C 20.70923496 19.28293796 -19.47982389 C 20.70308834 21.99394961 -21.69704952 N 20.89745319 22.51996421 -22.93727400 H 21.03685605 24.60794690 -22.59008085 S 21.26283426 22.68511005 -20.29265779 C 21.60674225 23.79697090 -23.06785367 H 21.74093132 24.01270910 -24.13382348 H 21.95634668 16.82134365 -20.79221172 H 21.87470706 18.56415593 -16.00367661 C 21.94849954 19.03800133 -16.99128851 H 21.97309356 20.12878066 -16.88222564 S 22.28704333 19.17707313 -20.26088478 C 22.64662488 17.39010651 -20.15657095 H 22.57737600 17.03522881 -19.12079692 H 22.58136993 23.73723452 -22.56537652 H 22.85266678 18.69262135 -17.50672018 H 23.67545848 17.26622031 -20.52113550 30 Lattice="44.33727564 0.0 0.0 0.0 44.33727564 0.0 0.0 0.0 44.33727564" Properties=species:S:1:pos:R:3 dft_energy_ryd=-559.51127123 molecule_idx=1522 crystal_idx=1315 pbc="F F F" H 18.02298259 17.61534341 -23.81362071 O 18.77027231 19.18920035 -22.73645862 C 19.01277758 17.98358298 -23.51975787 H 19.17593381 19.17641813 -19.10828222 H 19.53632769 17.23604664 -22.90599335 H 19.60660140 18.22969262 -24.41362882 H 19.86980112 17.55849148 -18.70137263 C 19.92144696 19.80112798 -22.31543327 C 20.07044168 18.53711411 -19.15098172 O 20.42286662 18.27180015 -20.53999649 S 20.45449736 21.23750248 -23.21181358 C 20.67693719 19.40532666 -21.26399208 H 20.90695738 19.03292006 -18.63424056 C 21.79477060 21.59833485 -22.11517654 S 22.12168898 20.37336022 -20.88125448 S 22.21178863 23.96011060 -23.45221188 C 22.53869498 22.73512950 -22.21829187 H 23.42651185 25.30054842 -25.69922660 C 23.65647816 24.92819137 -23.06957530 S 23.87897338 23.09597407 -21.12166135 O 23.91060084 26.06164951 -23.79345213 C 24.26302688 25.79634728 -25.18248319 C 24.41210069 24.53232309 -22.01794335 H 24.46366715 26.77498056 -25.63209779 H 24.72686674 26.10377796 -19.91984201 H 24.79714395 27.09742575 -21.42747679 H 25.15753603 25.15705265 -25.22518974 C 25.32068788 26.34988617 -20.81371431 O 25.56317263 25.14425530 -21.59702353 H 26.31048795 26.71812670 -20.51984830 14 Lattice="23.52061152 0.0 0.0 0.0 23.52061152 0.0 0.0 0.0 23.52061152" Properties=species:S:1:pos:R:3 dft_energy_ryd=-238.27053248 molecule_idx=1523 crystal_idx=1316 pbc="F F F" O 9.42553897 13.45709350 -14.47353665 S 10.11044693 11.18897722 -13.20882286 C 10.13047195 12.93463735 -13.62301005 H 10.90800232 9.23767663 -11.25189434 C 11.35491717 11.22838983 -11.97652212 S 11.31804317 13.81164654 -12.60589252 C 11.76315810 9.91966545 -11.35549103 C 11.90893827 12.43678041 -11.69827644 H 12.19366460 10.08434052 -10.35908092 H 12.52432666 9.41100573 -11.96833264 H 12.92865179 12.03041131 -9.84129617 H 13.03109861 13.72407633 -10.36855245 C 13.02684407 12.68350118 -10.71894474 H 14.00596093 12.48186158 -11.18041055 10 Lattice="18.25867008 0.0 0.0 0.0 18.25867008 0.0 0.0 0.0 18.25867008" Properties=species:S:1:pos:R:3 dft_energy_ryd=-133.47161041 molecule_idx=1524 crystal_idx=1317 pbc="F F F" O 7.30862576 9.03500194 -10.74613166 O 7.98721700 11.06845606 -8.19637900 C 8.19316856 9.13016162 -9.92622041 C 8.51220937 10.09891915 -8.69395003 H 9.30159434 7.28390520 -9.37953087 C 9.49183503 8.33998075 -9.61261538 H 9.74701643 8.78474953 -7.41212079 C 9.78861927 9.26718733 -8.39847685 H 10.22043812 8.39385770 -10.43364170 H 10.71099441 9.85949902 -8.46265161 11 Lattice="19.2160458 0.0 0.0 0.0 19.2160458 0.0 0.0 0.0 19.2160458" Properties=species:S:1:pos:R:3 dft_energy_ryd=-208.72240017 molecule_idx=1525 crystal_idx=1318 pbc="F F F" O 8.44403078 10.56990655 -10.64468496 H 8.97003330 8.91504548 -8.27900165 H 9.03215094 8.58021029 -12.10431611 C 9.13895668 9.60654480 -10.32862723 O 9.23058736 11.14950819 -7.38636301 N 9.42723914 8.56437902 -11.16866539 C 9.71188515 9.42011838 -8.90884184 N 9.99394937 10.76910004 -8.27952876 H 10.06089054 7.81426134 -10.91679014 H 10.66561172 8.88000350 -8.91840507 O 10.97567771 11.38193511 -8.71578855 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1526 crystal_idx=1319 pbc="F F F" H 4.52674796 4.43025934 -5.28880314 O 5.12299113 5.19902008 -5.32105796 H 5.35026090 5.37072059 -4.39013891 16 Lattice="22.5375696 0.0 0.0 0.0 22.5375696 0.0 0.0 0.0 22.5375696" Properties=species:S:1:pos:R:3 dft_energy_ryd=-194.64572209 molecule_idx=1527 crystal_idx=1319 pbc="F F F" H 9.27083052 10.66778328 -10.49899790 H 9.76198700 10.08675136 -12.83901986 C 10.33464122 10.58315849 -10.75482727 H 10.31730085 12.72861915 -11.24497077 C 10.57469219 9.91440136 -12.11852977 H 10.79284625 8.84094734 -12.07761439 H 10.84150915 10.01378557 -9.96168045 H 11.03425279 13.06075904 -9.12065256 C 11.03235342 11.96416217 -10.88507763 N 11.69479524 12.54940699 -9.70787089 N 11.80790378 10.59473237 -12.64946382 C 12.05097911 11.68573334 -11.94705937 H 13.13302577 13.11164345 -11.43579377 H 12.12977663 11.81928796 -9.13732623 O 12.42259823 10.13418490 -13.67508699 O 13.07793473 12.52207008 -12.22345523 22 Lattice="25.305973559999998 0.0 0.0 0.0 25.305973559999998 0.0 0.0 0.0 25.305973559999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-276.13407208 molecule_idx=1528 crystal_idx=1320 pbc="F F F" H 9.64061389 12.22900007 -12.33348110 C 10.67201922 12.55781300 -12.13340701 H 10.76460391 12.90442589 -11.09392013 O 11.00340568 13.65578123 -13.03324340 H 11.30599851 10.44274262 -12.36696773 C 11.67713912 11.46492993 -12.51208426 H 11.67577665 13.44702804 -15.01297492 O 11.78233663 11.69290856 -13.94918164 C 11.93682123 13.10879311 -14.00109715 H 12.36450998 14.38259816 -11.33003356 H 13.05321829 11.42937639 -10.82328897 C 13.08788544 11.61603240 -11.90890729 H 13.45124582 14.61330724 -13.63915031 C 13.36663577 13.51371644 -13.59724619 N 13.33298959 14.08526212 -11.19684870 C 13.69489615 13.03474223 -12.16046859 H 13.44365391 13.75019014 -10.23743790 O 13.93977770 10.59745829 -12.46196742 O 14.23091127 12.89038144 -14.57527597 H 13.97341070 10.77621843 -13.42550444 H 14.78819442 12.89530794 -12.10541754 H 15.13109658 13.22912680 -14.41923632 9 Lattice="17.83049436 0.0 0.0 0.0 17.83049436 0.0 0.0 0.0 17.83049436" Properties=species:S:1:pos:R:3 dft_energy_ryd=-172.79779908 molecule_idx=1529 crystal_idx=1321 pbc="F F F" O 7.24535560 10.76985000 -9.14129439 O 8.02756578 8.81319933 -10.06808019 C 8.01652233 9.83742516 -9.09120463 C 9.05769130 7.90663511 -9.72296009 C 9.07809690 9.52654492 -8.09390547 H 9.26387346 10.16443534 -7.23384729 O 9.31399727 6.93214086 -10.39385357 C 9.69041387 8.39391905 -8.46584731 H 10.51160001 7.86096676 -7.99412356 22 Lattice="26.733861 0.0 0.0 0.0 26.733861 0.0 0.0 0.0 26.733861" Properties=species:S:1:pos:R:3 dft_energy_ryd=-239.33022655 molecule_idx=1530 crystal_idx=1322 pbc="F F F" H 10.51280378 12.95410378 -11.37035733 H 10.66237034 12.59417256 -14.88091804 O 10.72045830 12.57042267 -12.25008927 O 11.10155375 14.78194979 -12.67413320 C 11.08835648 13.61510200 -13.04886151 H 11.72126109 15.08984749 -14.64301210 C 11.49639392 13.17523672 -14.44937381 O 11.72882278 14.32390322 -15.25802162 H 12.45889994 11.30505208 -13.92174568 C 12.74676325 12.25132412 -14.40162929 H 13.00805554 12.03969852 -15.44847278 H 13.58465809 11.77374692 -11.85368141 C 13.91625925 12.87439561 -13.67968336 C 14.20057573 12.52609358 -12.34974249 H 14.49290698 14.11969461 -15.34148195 C 14.71600100 13.84075055 -14.31151096 C 15.26293656 13.12487507 -11.66435751 H 15.47512708 12.83946171 -10.63277619 C 15.78204837 14.43763419 -13.63107546 C 16.05903337 14.07990272 -12.30617815 H 16.40172259 15.17946481 -14.13781558 H 16.89701435 14.53718974 -11.77910480 25 Lattice="30.91501728 0.0 0.0 0.0 30.91501728 0.0 0.0 0.0 30.91501728" Properties=species:S:1:pos:R:3 dft_energy_ryd=-195.91246235 molecule_idx=1531 crystal_idx=1323 pbc="F F F" H 12.61415514 17.11845166 -16.58991548 H 12.84598071 17.21356431 -13.93985181 H 13.09863172 16.31247042 -18.11651818 C 13.44021902 16.96245529 -17.30317639 H 13.49367596 16.34481496 -12.51347116 H 13.70758528 17.95382663 -17.70125357 C 13.75195400 17.00435873 -13.34866545 H 14.10470681 17.97360172 -12.96191458 C 14.61151861 16.34511844 -16.59766577 H 14.94642160 18.16667443 -15.44316273 C 14.79663852 16.36770355 -14.21703258 N 15.02317366 15.16808519 -16.93861769 C 15.25232771 17.11299825 -15.45678578 N 15.25409921 15.19484968 -13.92411232 C 16.01688271 14.50335639 -16.21179467 C 16.12493778 14.51497427 -14.78267117 H 16.34923337 17.03005537 -15.54019750 H 16.75466155 13.64185943 -18.03279955 C 16.88344375 13.66277425 -16.95001264 C 17.09160381 13.68455594 -14.16822645 H 17.12837308 13.68357411 -13.07796349 C 17.86760930 12.91006448 -16.32573463 C 17.97184759 12.92089021 -14.92046963 H 18.54472816 12.29628491 -16.92049395 H 18.72987644 12.31692289 -14.42177832 44 Lattice="40.90297932 0.0 0.0 0.0 40.90297932 0.0 0.0 0.0 40.90297932" Properties=species:S:1:pos:R:3 dft_energy_ryd=-337.19446188 molecule_idx=1532 crystal_idx=1324 pbc="F F F" O 17.01546504 18.24713163 -21.17144065 H 17.84572838 20.33455525 -19.72034691 H 18.05259702 21.97800952 -21.55342379 C 18.14773111 17.98007151 -21.58717350 H 18.13357372 15.87344751 -22.11737980 H 18.26261730 22.62416897 -18.90543520 H 18.51120339 20.56789587 -23.33794098 C 18.79298796 16.57396461 -21.58586572 C 18.82292326 20.79184668 -19.92220351 H 18.86650445 16.22075473 -20.54688223 C 18.94091656 21.36374460 -21.34620234 C 19.14069726 18.89051003 -22.16776440 C 19.15223019 21.98823588 -19.01427216 C 19.19347205 20.35415223 -22.50073250 H 19.37109122 22.24746286 -16.81577650 H 19.47795668 20.56301780 -17.33595953 H 19.58844688 20.01032433 -19.77728902 C 19.74017899 21.59421198 -17.62593756 H 20.13966204 23.83876038 -19.78110577 H 20.18186206 23.07819683 -21.97152336 C 20.18103709 16.73819148 -22.26064719 H 20.24950845 16.17035902 -23.20385481 C 20.22839037 22.23613740 -21.26596401 C 20.25698327 18.21589899 -22.52536380 C 20.29600633 22.74905178 -19.80044051 C 20.70830170 20.53192154 -22.92237131 H 20.79322149 21.15470131 -23.82381451 H 21.01137126 16.38467692 -21.62761659 C 21.21414436 21.78913381 -17.81676348 C 21.28389331 19.10335812 -23.16368704 C 21.33175797 21.26610028 -21.72329128 H 21.37586842 18.86656326 -24.23842653 C 21.51135580 22.40035065 -18.98606396 H 21.53350635 20.53849114 -20.91866272 H 22.27885716 21.77134747 -21.95086900 H 22.29146021 18.97951066 -22.73246904 H 22.33418371 22.02843336 -15.99195347 C 22.41290391 21.50212732 -16.95817329 H 22.49975003 20.42960969 -16.71702945 C 22.96051219 22.60085214 -19.10964990 C 23.59390882 22.02734722 -17.81830501 O 23.58498151 23.11886764 -20.04164285 H 24.16462015 22.82368246 -17.31859159 H 24.31367157 21.24086379 -18.08773396 44 Lattice="40.90297932 0.0 0.0 0.0 40.90297932 0.0 0.0 0.0 40.90297932" Properties=species:S:1:pos:R:3 dft_energy_ryd=-337.19446188 molecule_idx=1533 crystal_idx=1324 pbc="F F F" O 17.01546504 22.65232476 -21.17144065 H 17.84572838 20.56490114 -19.72034691 H 18.05259702 18.92144687 -21.55342379 C 18.14773111 22.91938488 -21.58717350 H 18.13357372 25.02600888 -22.11737980 H 18.26261730 18.27528742 -18.90543520 H 18.51120339 20.33156052 -23.33794098 C 18.79298796 24.32549178 -21.58586572 C 18.82292326 20.10760971 -19.92220351 H 18.86650445 24.67870166 -20.54688223 C 18.94091656 19.53571179 -21.34620234 C 19.14069726 22.00894636 -22.16776440 C 19.15223019 18.91122051 -19.01427216 C 19.19347205 20.54530416 -22.50073250 H 19.37109122 18.65199353 -16.81577650 H 19.47795668 20.33643859 -17.33595953 H 19.58844688 20.88913206 -19.77728902 C 19.74017899 19.30524441 -17.62593756 H 20.13966204 17.06069601 -19.78110577 C 20.18103709 24.16126491 -22.26064719 H 20.18186206 17.82125956 -21.97152336 H 20.24950845 24.72909737 -23.20385481 C 20.25698327 22.68355740 -22.52536380 C 20.22839037 18.66331899 -21.26596401 C 20.29600633 18.15040461 -19.80044051 C 20.70830170 20.36753485 -22.92237131 H 20.79322149 19.74475508 -23.82381451 H 21.01137126 24.51477947 -21.62761659 C 21.21414436 19.11032258 -17.81676348 C 21.28389331 21.79609827 -23.16368704 C 21.33175797 19.63335611 -21.72329128 H 21.37586842 22.03289313 -24.23842653 C 21.51135580 18.49910574 -18.98606396 H 21.53350635 20.36096525 -20.91866272 H 22.29146021 21.91994573 -22.73246904 H 22.27885716 19.12810892 -21.95086900 H 22.33418371 18.87102303 -15.99195347 C 22.41290391 19.39732907 -16.95817329 H 22.49975003 20.46984670 -16.71702945 C 22.96051219 18.29860425 -19.10964990 C 23.59390882 18.87210917 -17.81830501 O 23.58498151 17.78058875 -20.04164285 H 24.16462015 18.07577393 -17.31859159 H 24.31367157 19.65859260 -18.08773396 36 Lattice="37.89929304 0.0 0.0 0.0 37.89929304 0.0 0.0 0.0 37.89929304" Properties=species:S:1:pos:R:3 dft_energy_ryd=-349.46048141 molecule_idx=1534 crystal_idx=1325 pbc="F F F" H 15.54068329 17.81645932 -21.57531137 H 15.81883019 17.91305639 -19.81757152 H 15.81141421 19.40244850 -20.81692799 C 16.09893786 18.34195938 -20.78891699 H 17.06130050 21.09350272 -20.62566264 S 17.57500609 15.74845408 -18.23737823 H 17.63811384 18.08203588 -23.16772845 C 17.59933543 18.14148351 -21.02070063 H 17.80389744 17.06300327 -20.98123188 H 17.85889414 19.72332023 -22.52764087 C 18.11232975 21.20138667 -20.32876421 C 18.10794559 18.66665993 -22.36560356 H 18.19863643 22.11337224 -19.72600880 N 18.37673041 18.69354146 -19.88367318 C 18.58695959 20.03386499 -19.53180160 H 18.70556451 21.33982672 -21.24457709 H 18.70046665 18.53540260 -15.45527914 C 18.94844683 16.41345560 -18.94825676 C 18.94841623 17.89589576 -18.94823115 H 19.19552446 18.53524714 -22.44016929 H 19.19030010 21.33980235 -16.65168047 C 19.30924470 20.03376297 -18.36436488 N 19.51969235 18.69363706 -18.01265721 H 19.69768849 22.11342821 -18.17011054 C 19.78801920 18.66691496 -15.53025108 C 19.78376514 21.20147985 -17.56734310 H 20.03710456 19.72349317 -15.36794811 H 20.09159874 17.06315118 -16.91446587 C 20.29651237 18.14148374 -16.87519578 H 20.25806058 18.08206758 -14.72838062 S 20.32142034 15.74740272 -19.65897342 H 20.83470671 21.09344745 -17.27020463 C 21.79688330 18.34201497 -17.10706628 H 22.08415869 19.40254217 -17.07926218 H 22.07665435 17.91309800 -18.07851752 H 22.35547654 17.81661695 -16.32086234 21 Lattice="31.3162038 0.0 0.0 0.0 31.3162038 0.0 0.0 0.0 31.3162038" Properties=species:S:1:pos:R:3 dft_energy_ryd=-234.71513838 molecule_idx=1535 crystal_idx=1326 pbc="F F F" H 12.87673559 17.56217893 -14.80483284 H 12.91816960 17.49208122 -16.57998651 H 13.27280755 19.03871639 -15.74431711 H 13.27349043 13.03717841 -14.95779552 C 13.38877068 17.94977832 -15.69839942 H 13.44989379 12.99277044 -16.71725280 C 14.00999628 12.96308141 -15.77079417 N 14.40031664 15.35878441 -15.71208755 H 14.56005173 12.01939180 -15.69961086 N 14.81200201 17.64190176 -15.66104581 C 14.95674321 14.12763784 -15.71198814 C 15.29361918 16.37311460 -15.65972119 H 15.49845822 18.38533624 -15.60191533 N 16.27366358 13.85824863 -15.67086635 N 16.64937043 16.23703160 -15.60803752 C 17.05028376 14.96421597 -15.62466222 O 18.37457960 14.68657972 -15.59401693 H 19.09733291 16.51178430 -16.35171508 H 19.09942390 16.36817261 -14.56868070 C 19.26488658 15.82665038 -15.51010433 H 20.27156068 15.39752144 -15.54432597 11 Lattice="21.87771012 0.0 0.0 0.0 21.87771012 0.0 0.0 0.0 21.87771012" Properties=species:S:1:pos:R:3 dft_energy_ryd=-205.42297983 molecule_idx=1536 crystal_idx=1327 pbc="F F F" H 9.53048182 10.67826923 -8.56855828 C 10.08303191 10.74850341 -9.50050546 H 10.32893779 8.66158437 -9.95347718 N 10.45392516 11.86570125 -10.10150371 N 10.48826336 9.63245462 -10.20868554 C 11.11449387 11.44365053 -11.22560664 C 11.15794352 10.06559320 -11.32682701 O 11.58826010 13.58082081 -11.97945132 H 11.59334511 9.40630194 -12.06631799 N 11.69456694 12.36698949 -12.19102085 O 12.26279666 11.84617732 -13.17409224 60 Lattice="40.07557512 0.0 0.0 0.0 40.07557512 0.0 0.0 0.0 40.07557512" Properties=species:S:1:pos:R:3 dft_energy_ryd=-739.7195095 molecule_idx=1537 crystal_idx=1328 pbc="F F F" H 14.40168463 24.19165324 19.17285839 C 15.33488499 23.63861279 19.23164374 H 15.73316893 23.61278625 21.34585201 C 16.06844843 23.34574494 20.34863294 S 16.02830695 22.98787426 17.79190399 H 17.38380339 24.52546918 21.91538693 C 17.25708382 22.58747719 20.06139153 C 17.99023350 23.97202242 22.62446104 S 17.81286056 22.00746288 15.45533782 C 17.33666271 22.26648189 18.68945036 H 17.86931084 25.54324583 24.08269182 C 18.28899602 22.12167888 20.94799341 C 18.29715495 24.57139649 23.83515840 C 18.52196160 22.70846575 22.25360501 C 18.50489753 21.11456680 16.78226595 C 19.36133739 20.09386220 16.32021738 H 18.61087981 21.30898259 13.24451963 C 18.70000345 21.07764714 14.30221197 C 19.16825037 20.70476862 19.09758715 C 18.31930063 21.38270452 18.16613236 C 19.21811704 23.95943214 24.70412713 C 19.42701496 22.06863755 23.15914405 C 20.01582098 19.24431650 17.27476594 H 19.47475613 17.71806259 15.08688678 C 19.47668140 20.11581740 14.88681125 H 19.52410712 24.45839311 25.62382322 H 19.91294837 20.57754260 25.74334160 C 19.78690270 22.74711681 24.35256144 C 19.16316474 21.09835569 20.48418634 C 20.04362584 20.81472773 22.78369696 C 20.63065388 17.98952792 16.89962811 C 20.02015571 19.63498413 18.64050018 C 20.26892360 17.31102099 15.70668075 H 20.14483387 19.48001132 14.31453468 H 20.52885558 15.59891152 14.43574484 C 20.58183164 19.94226851 25.17137401 H 20.58087806 22.34052762 24.97288498 C 20.69828594 19.96509660 23.73810701 C 21.53558973 17.34926221 17.80492410 C 20.83623397 16.09811299 15.35488874 C 20.03967790 20.42400269 21.41797127 C 20.89638265 18.96027513 19.57429519 C 21.35799834 18.98004904 25.75601384 H 21.44595460 18.74758982 26.81351485 C 21.55501498 18.94441084 23.27602817 C 20.89186803 19.35432303 20.96083424 C 21.76984325 17.93629151 19.11039181 C 21.75837194 15.48638378 16.22256860 C 22.80247328 17.47102620 19.99647149 H 22.18595915 14.51450247 15.97460715 C 21.74117316 18.67656208 21.89220538 S 22.24587100 18.05072134 24.60294350 C 22.06669422 16.08577980 17.43293188 C 22.72387452 17.79291215 21.36837943 H 22.67435844 15.53227228 18.14092086 S 24.03230879 17.07119740 22.26548835 C 23.99047859 16.71180344 19.70905848 H 24.32491863 16.44412329 18.71169671 C 24.72460003 16.41904493 20.82578160 H 25.65767979 15.86581204 20.88409634 18 Lattice="28.25409384 0.0 0.0 0.0 28.25409384 0.0 0.0 0.0 28.25409384" Properties=species:S:1:pos:R:3 dft_energy_ryd=-328.40143735 molecule_idx=1538 crystal_idx=1329 pbc="F F F" O 11.60410316 16.54420625 -14.98591620 O 11.69191787 14.40426181 -15.92597297 C 12.17986905 15.48288382 -15.02237488 N 12.48265102 13.29292447 -15.81397491 H 13.23661896 10.96684567 -15.10472863 C 13.32149975 14.87322435 -14.39430737 N 13.39052094 13.61454726 -14.93494941 O 14.00231834 16.64263755 -12.97857015 C 14.19947082 11.43938185 -15.33764957 C 14.19139082 15.50737028 -13.40249048 H 14.28406940 11.62147924 -16.41648927 O 14.34640571 12.69343355 -14.59590223 H 15.04138097 10.84885833 -14.96336833 O 15.22923629 14.69845185 -13.01274913 H 15.54637802 15.50859962 -11.09786714 C 16.10484372 15.30721222 -12.02125113 H 16.51703073 16.24935205 -12.40480667 H 16.89538272 14.56941820 -11.85171998 52 Lattice="42.35113512 0.0 0.0 0.0 42.35113512 0.0 0.0 0.0 42.35113512" Properties=species:S:1:pos:R:3 dft_energy_ryd=-386.83097803 molecule_idx=1539 crystal_idx=1330 pbc="F F F" H 17.32504962 20.03241602 -19.33316898 H 17.36118599 18.45379297 -21.37555319 H 17.94006637 17.61689443 -19.10668056 H 18.32015747 19.71826990 -22.17658447 H 18.43862265 21.19132740 -20.10993065 C 18.38376057 20.27419151 -19.50562933 C 18.38488417 18.81173405 -21.55825317 H 18.85297559 20.47308483 -18.52968874 H 18.93201357 18.04329569 -22.12141679 H 19.01153376 25.25580244 -24.44124451 C 18.99378472 17.85415850 -19.31538319 C 19.07793192 19.09919873 -20.21478202 H 19.12762991 26.11343082 -22.86421999 O 19.22111183 24.01661237 -22.82967859 H 19.29230499 23.02327230 -21.08172155 H 19.31010737 24.84096996 -20.91458882 H 19.46323611 16.98947994 -19.80173026 C 19.51652286 25.27310558 -23.46795643 H 19.49925996 18.03525785 -18.35416561 C 19.68240746 23.97192922 -21.48564282 H 20.34561726 20.58379253 -22.32894726 C 20.56553456 19.47505832 -20.42013616 H 20.60115666 25.40379740 -23.61000608 C 20.79104301 20.64642008 -21.33146314 H 21.00269819 19.68571274 -19.42815298 O 21.09886515 24.04053043 -21.36142748 O 21.24684121 18.30515509 -20.98427283 H 21.34298706 22.65990124 -22.91752516 C 21.55469577 21.69923734 -21.01419223 H 21.74457249 16.94184248 -18.73567747 C 21.78017536 22.87059168 -21.92555363 H 22.00009161 21.76186754 -20.01669420 C 22.66329199 18.37384432 -20.86002735 H 22.84638721 24.31041654 -23.99153211 C 22.82920437 17.07255655 -18.87773477 H 22.88240636 25.35622023 -22.54397390 H 23.03558665 17.50481216 -21.43109319 H 23.05335792 19.32251574 -21.26394491 O 23.12457647 18.32909099 -19.51598039 H 23.21807886 16.23223145 -19.48148727 C 23.26776176 23.24652737 -22.13093264 C 23.35187013 24.49155190 -23.03032528 H 23.33417175 17.08983729 -17.90443637 H 23.41365891 24.30236721 -20.22427128 H 23.49270951 21.87260140 -23.81599290 C 23.96080056 23.53395571 -20.78745608 C 23.96194575 22.07153175 -22.84006961 H 23.90704128 21.15441080 -22.23574967 H 24.02549545 22.62739360 -20.16915872 H 24.40558863 24.72880171 -23.23903384 H 24.98450801 23.89187739 -20.97013229 H 25.02066694 22.31325805 -23.01253278 23 Lattice="31.480679159999998 0.0 0.0 0.0 31.480679159999998 0.0 0.0 0.0 31.480679159999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-314.85268221 molecule_idx=1540 crystal_idx=1331 pbc="F F F" H 13.55394039 12.82986564 -14.61999023 H 13.43000476 13.27165358 -12.97306918 N 14.00877024 13.23497585 -13.80650663 H 14.21824803 16.32417023 -18.41390512 C 14.78197695 14.34176475 -14.10112926 H 15.04183193 14.79255416 -12.08514268 N 15.08610281 14.60354492 -15.36427808 N 15.23952676 15.08579267 -13.04106800 C 15.21960317 16.35514610 -18.86526345 H 15.16104539 15.93096861 -19.87790100 H 15.54763906 17.39935501 -18.94784475 C 15.91225073 15.67476603 -15.50724764 H 15.88325212 14.52602776 -17.87281652 C 16.09339742 16.24450815 -13.13565301 C 16.22303288 15.55735871 -18.02896821 N 16.42722829 16.13284629 -16.70197895 C 16.39594937 16.50055658 -14.49704811 O 16.45753938 16.83987757 -12.10715568 C 17.26399014 17.25730063 -16.47341231 H 17.20376876 15.54290858 -18.52352543 N 17.20321671 17.46567931 -15.09582197 O 17.89695165 17.88458132 -17.32736563 H 17.73104817 18.18411259 -14.61322330 32 Lattice="39.8484954 0.0 0.0 0.0 39.8484954 0.0 0.0 0.0 39.8484954" Properties=species:S:1:pos:R:3 dft_energy_ryd=-426.97461659 molecule_idx=1541 crystal_idx=1332 pbc="F F F" H 17.76341955 22.23677050 -19.65538424 H 17.80646995 22.58882762 -21.38522520 C 18.43325741 22.34134378 -20.51989160 H 18.67911175 21.26570382 -22.84421205 H 19.03191619 21.64894537 -18.15602850 N 19.04262717 21.02284882 -20.79927567 C 19.11655399 20.61267859 -22.08897831 H 18.99129823 24.38618260 -20.06855393 O 19.18568165 19.87090811 -24.78306575 C 19.49433840 20.70789918 -18.43071845 C 19.48450863 23.42990694 -20.29411209 C 19.58751632 20.24656185 -19.76291443 H 19.67567450 18.32414948 -15.14299569 C 19.70441866 19.43656898 -22.48135913 C 19.70219998 19.12437191 -23.95087673 H 20.09771897 23.55982627 -21.19649693 C 20.03695469 19.87659793 -17.46490457 O 20.11341345 20.12476444 -16.10664403 C 20.21562501 18.99799109 -20.09988090 C 20.29334301 18.56662129 -21.48792876 H 20.14678450 23.17079179 -19.45805437 O 20.31012248 17.96805871 -24.29565840 C 20.55940010 18.86294605 -15.53252400 C 20.64427175 18.66698657 -17.75509918 H 20.64622260 17.54509571 -23.42975242 C 20.77567943 18.17344976 -19.05005335 O 20.85878971 17.46364662 -21.83575271 O 21.16785212 18.09169779 -16.59410110 H 21.30601120 19.06916834 -14.75606982 N 21.40040171 16.98887390 -19.29564709 H 21.46474690 16.69397886 -20.27408963 H 21.78475011 16.45691735 -18.52483098 21 Lattice="32.18837832 0.0 0.0 0.0 32.18837832 0.0 0.0 0.0 32.18837832" Properties=species:S:1:pos:R:3 dft_energy_ryd=-462.15946029 molecule_idx=1542 crystal_idx=1333 pbc="F F F" S 12.63064569 16.10133508 -20.17926537 C 13.31231170 16.09082617 -18.68147018 S 13.70638870 17.53013902 -17.75053804 S 13.71150332 14.63923359 -17.77259075 C 14.39751157 16.76033568 -16.33464358 C 14.39934941 15.38976266 -16.34454888 S 14.95280478 14.31589368 -15.06175761 S 14.96211682 17.81685631 -15.04274119 H 16.58430523 18.40812758 -16.75143819 C 16.63054864 18.30216607 -15.65851552 H 16.63900235 13.75498556 -16.72345052 C 16.64864209 13.87172233 -15.63074846 H 16.82780479 19.29125906 -15.22020960 H 16.85510038 12.89084219 -15.17851699 O 17.49250375 16.08695379 -15.94286295 H 17.60942808 15.07630327 -14.11444338 H 17.68373442 17.15755383 -14.15518759 C 17.70199044 14.88283526 -15.19758045 C 17.71804222 17.31743535 -15.24724886 H 18.71299996 17.72940048 -15.50862233 H 18.71459358 14.47736096 -15.39494734 24 Lattice="28.181540520000002 0.0 0.0 0.0 28.181540520000002 0.0 0.0 0.0 28.181540520000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-241.73708968 molecule_idx=1543 crystal_idx=1334 pbc="F F F" O 10.58416874 14.47478254 -14.25715429 C 11.61599635 13.89806313 -13.98709885 O 11.66317957 12.50981404 -14.23810313 O 12.73447402 10.54177585 -14.34354164 H 12.74659294 14.48829976 -12.29437844 C 12.81374530 11.71370328 -14.04325525 H 12.81169088 15.60465993 -13.67045507 C 12.84706594 14.54462311 -13.39217816 H 13.47368521 14.26803657 -15.89343949 H 13.97138302 12.28105693 -12.36860747 C 14.03771167 12.38786454 -13.46567102 C 14.15780958 13.86995932 -13.83020610 C 14.41617249 14.11328951 -15.34861702 H 14.84195399 16.58173390 -13.70035944 H 14.89445607 13.22795743 -15.79081053 H 14.91240288 11.81275836 -13.79648449 H 14.94197963 16.14746620 -16.06969039 H 15.20257863 14.72943793 -12.08211211 C 15.35952889 15.35146409 -15.44011315 C 15.36829153 14.54604683 -13.15415246 C 15.58621260 15.82152030 -13.98173660 H 16.24394677 13.88322237 -13.25254190 H 16.31752077 15.05619865 -15.88995560 H 16.57783820 16.26665110 -13.82972286 10 Lattice="19.16693604 0.0 0.0 0.0 19.16693604 0.0 0.0 0.0 19.16693604" Properties=species:S:1:pos:R:3 dft_energy_ryd=-189.48675597 molecule_idx=1544 crystal_idx=1335 pbc="F F F" H 8.26885784 10.55269684 -11.64949830 S 8.39069722 8.82877253 -10.02276386 H 8.88749972 11.21844640 -10.10955524 C 8.95452206 10.37577247 -10.81086234 S 9.26784381 7.22389356 -7.74693610 C 9.52948406 8.54474039 -8.71647359 H 9.97363819 10.27820332 -11.21193803 N 10.56388620 9.41372723 -8.55140623 H 10.75913141 10.17397172 -9.19447124 H 11.22655199 9.21188805 -7.80820756 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1545 crystal_idx=1335 pbc="F F F" H 4.71759563 4.80589192 -5.71736799 O 4.99881097 5.39724485 -4.99697746 H 5.28359339 4.79686324 -4.28565456 19 Lattice="26.301504599999998 0.0 0.0 0.0 26.301504599999998 0.0 0.0 0.0 26.301504599999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-316.30598504 molecule_idx=1546 crystal_idx=1336 pbc="F F F" N 9.24006019 11.63747622 -14.26752522 N 10.36046939 11.62450960 -14.01890766 O 10.94447858 13.41410239 -11.61699030 N 11.57138312 11.45371613 -13.79874788 H 12.19178358 13.44514948 -14.27700264 C 12.03017322 13.30293299 -12.14696264 C 12.34767747 12.66567884 -13.51265355 H 13.19225457 15.75948166 -13.29695630 O 13.19679794 13.78535564 -11.59722136 C 13.84455934 12.35061810 -13.41579339 O 13.81662320 15.35168663 -13.92535134 H 13.43667912 10.45335599 -13.14605627 O 14.08971153 11.08851780 -12.78861900 H 14.34835369 12.41639743 -14.39424756 C 14.34387358 13.44716893 -12.45592815 C 14.84173022 14.71889599 -13.13795863 H 15.12021735 13.03081437 -11.79987746 H 15.24362999 15.41322531 -12.38184876 H 15.65107376 14.45244633 -13.83288170 36 Lattice="43.57120572 0.0 0.0 0.0 43.57120572 0.0 0.0 0.0 43.57120572" Properties=species:S:1:pos:R:3 dft_energy_ryd=-509.12309775 molecule_idx=1547 crystal_idx=1337 pbc="F F F" H 17.56106527 20.93943643 -20.19343574 H 17.99378247 22.76652492 -18.53180896 H 18.66899536 19.32474280 -21.75876461 C 18.62744132 20.69559439 -20.09270968 O 18.69998087 19.57482245 -19.17116911 O 19.05648216 21.29963525 -22.38081059 O 18.88882965 22.43500675 -18.33666167 H 19.41133516 21.00732458 -23.23964850 C 19.21487750 20.22807352 -21.43728676 C 19.42838810 21.89636720 -19.55090613 H 19.48543814 22.66280984 -20.34156760 C 20.05257920 19.19168911 -18.97051163 H 20.05870441 18.34402198 -18.27862092 C 20.68217325 19.81923182 -21.17206707 O 20.65266476 18.73725359 -20.19358329 C 20.84761613 21.39674078 -19.25283127 O 20.81196965 20.23537854 -18.37690999 H 21.16395030 19.41323083 -22.07171469 C 21.54468217 20.93005668 -20.54042088 H 21.43169842 22.16179382 -18.72672153 O 21.73375574 22.09288279 -21.39789030 H 22.52512143 20.50280398 -20.29479882 O 22.86785994 23.20648064 -22.88166369 C 22.75149397 21.97674945 -22.29299711 H 23.73577755 21.66142701 -24.96183855 O 23.42056024 20.97928752 -22.51111749 C 23.95184719 23.44582821 -23.76070112 C 24.27651308 22.59381622 -24.81794206 H 24.34736015 25.27641126 -22.70576067 C 24.63588441 24.64250010 -23.54367600 C 25.32738926 22.95901105 -25.66890190 H 25.59755172 22.30210924 -26.49665147 C 25.67713820 24.99761458 -24.40725977 C 26.02769455 24.15473305 -25.46852822 H 26.21330488 25.93402361 -24.24896637 H 26.84315121 24.42964379 -26.13821402 23 Lattice="32.1261444 0.0 0.0 0.0 32.1261444 0.0 0.0 0.0 32.1261444" Properties=species:S:1:pos:R:3 dft_energy_ryd=-405.40670997 molecule_idx=1548 crystal_idx=1338 pbc="F F F" S 13.47947746 17.91444899 -16.97230162 S 13.47665209 15.12116891 -14.22679706 H 14.37153786 19.40943895 -18.70576734 H 14.36644033 13.36537541 -12.75665279 C 14.62881237 16.80298571 -16.34258411 C 14.63029017 15.77735172 -15.31793275 C 14.65917185 18.59615053 -18.04468575 C 14.65629492 14.04185025 -13.55618950 C 15.86169983 15.16460958 -15.14389916 C 15.85738602 16.97719344 -16.95958808 C 15.90585379 18.00353454 -17.93886857 C 15.90626519 14.16381458 -14.13943794 H 16.86617421 12.49557281 -13.16859500 H 16.88203830 19.11903430 -19.50256935 S 17.06966038 15.85209955 -16.27378698 C 17.12791227 18.39090552 -18.71998459 C 17.13002258 13.37929302 -13.76205351 O 17.48273855 14.85555808 -17.25867414 H 17.58415084 17.50774983 -19.18925723 H 17.67094788 13.05409179 -14.66184459 H 17.82101274 14.00069738 -13.17246417 H 17.88546637 18.83317964 -18.05570455 O 18.09905897 16.59296059 -15.54942624 11 Lattice="20.08695024 0.0 0.0 0.0 20.08695024 0.0 0.0 0.0 20.08695024" Properties=species:S:1:pos:R:3 dft_energy_ryd=-202.24965371 molecule_idx=1549 crystal_idx=1339 pbc="F F F" O 8.38997620 7.95012471 -9.32324898 C 9.12588131 8.88956311 -9.56542340 H 9.15989589 8.63519060 -11.59921730 N 9.52970870 9.22919833 -10.86267164 O 9.62568465 9.70100308 -8.57011648 C 10.35183701 10.29171845 -11.15344379 C 10.50178015 10.83830750 -8.79210035 H 10.58393645 10.43523705 -12.20822522 C 10.83671015 11.09592394 -10.17676677 O 10.85952731 11.44538675 -7.80447574 H 11.48521679 11.93850117 -10.39446492 20 Lattice="27.15065892 0.0 0.0 0.0 27.15065892 0.0 0.0 0.0 27.15065892" Properties=species:S:1:pos:R:3 dft_energy_ryd=-105.23307738 molecule_idx=1550 crystal_idx=1340 pbc="F F F" H 11.16613215 12.60957114 -13.37959781 H 11.11692090 13.68730215 -11.13352390 C 11.98853537 13.04108800 -11.30002779 H 12.03683753 12.29639004 -10.49607840 C 12.06068505 12.46472191 -12.75560451 H 12.33399882 11.39785803 -12.79329837 H 12.95848845 13.68493053 -16.11522601 C 13.23529984 13.40034451 -13.02207250 C 13.30591956 13.84801987 -11.56600158 H 13.25266090 14.93335583 -11.39114723 H 13.88867717 12.20796864 -15.75018216 C 13.83541504 13.29330531 -15.57533207 C 13.90602141 13.74098578 -14.11926185 H 14.18285154 13.45639146 -11.02611823 H 14.80730626 15.74347408 -14.34804328 C 15.08063277 14.67661326 -14.38572488 H 15.10450922 14.84493053 -16.64525182 C 15.15280119 14.10023772 -15.84129661 H 16.02441887 13.45402325 -16.00778320 H 15.97518036 14.53178036 -13.76172022 27 Lattice="31.187078999999997 0.0 0.0 0.0 31.187078999999997 0.0 0.0 0.0 31.187078999999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-531.24699748 molecule_idx=1551 crystal_idx=1341 pbc="F F F" O 12.69400313 13.81390134 -15.00391185 H 14.01141920 16.29776449 -13.04791309 H 13.98198700 13.79561983 -17.52878124 H 14.06350804 16.39265503 -14.80865886 H 14.09213012 15.38960084 -16.77945933 S 14.12239454 13.60530304 -15.20954028 C 14.54288247 14.38871284 -16.79465671 C 14.62651157 16.06167947 -13.92649077 O 14.70828812 12.27052501 -15.19146357 H 14.79065938 14.06457151 -13.03241057 C 15.02740417 14.58395959 -13.97046462 H 15.18106534 17.22217770 -16.39895747 O 15.50152813 18.54804726 -13.79541481 O 15.73363836 16.27644833 -18.95035225 S 16.04002690 17.19459175 -13.73916091 C 16.04431620 14.39792629 -17.09338506 H 16.09664519 14.42672061 -14.16327749 C 16.27034114 17.19361572 -16.53222728 H 16.32263520 13.64779830 -17.84493605 H 16.56054283 18.14275001 -17.00067475 S 16.60832599 15.96192535 -17.82718991 H 16.67056833 14.21705383 -16.21023093 O 16.83856862 16.73589130 -12.60870914 C 17.03969603 16.92913105 -15.23488362 H 17.45085124 15.91380462 -15.16771278 H 17.88040026 17.62385988 -15.10392526 O 18.05337144 15.85767412 -17.98892039 11 Lattice="20.9388564 0.0 0.0 0.0 20.9388564 0.0 0.0 0.0 20.9388564" Properties=species:S:1:pos:R:3 dft_energy_ryd=-181.90025663 molecule_idx=1552 crystal_idx=1342 pbc="F F F" H 9.72106123 11.73670014 -11.62961833 N 10.08719150 11.10952383 -9.46771757 H 10.10188915 8.99392883 -9.75962972 N 10.12411536 10.98522319 -12.18038810 H 10.12678134 11.03537026 -13.19420640 N 10.25268265 11.25987996 -8.25081808 N 10.34739806 11.50646397 -7.13065849 C 10.68788496 9.88111214 -10.05074486 C 10.71737421 9.91514973 -11.58140904 O 11.25358210 8.98303791 -12.19210292 H 11.72404991 9.73762055 -9.70671699 46 Lattice="48.3368634 0.0 0.0 0.0 48.3368634 0.0 0.0 0.0 48.3368634" Properties=species:S:1:pos:R:3 dft_energy_ryd=-667.78514431 molecule_idx=1553 crystal_idx=1343 pbc="F F F" H 20.52192262 22.58540772 28.32176078 H 21.12044233 20.20575135 28.74603888 H 21.09619118 24.99464585 23.71886667 C 21.30565967 22.10143224 27.73951425 C 21.65103119 20.76981343 27.97825710 S 21.75330580 24.51257339 26.40476721 C 22.00238106 22.81409509 26.75659996 C 22.06694164 24.94830575 23.21190533 H 22.04841701 25.60058403 22.32948458 H 22.24930773 23.91495778 22.88696683 C 22.69500335 20.16422559 27.25866949 S 22.92244802 27.21005948 24.54475006 H 22.98578404 19.13745802 27.47917020 C 23.02099402 22.20226979 25.97564632 C 23.20364374 25.41626444 24.15407906 C 23.34425831 24.57770588 25.43934268 C 23.37135136 20.86965504 26.26590631 H 23.56300396 29.81005002 23.25183662 C 23.64365896 23.13210187 25.04469709 N 23.91389957 20.58140279 23.35464081 C 24.04130126 27.69766172 23.29120001 C 24.16354809 29.01030361 22.81896941 H 24.24376323 26.09103563 26.74720415 H 24.17957198 20.39186235 25.72044652 C 24.45897501 25.07598110 26.39225078 H 24.52293416 24.39596376 27.25139028 C 24.47519606 22.93821770 23.96758392 S 24.60514246 19.42132308 22.42438281 C 24.52243866 25.34932436 23.37620728 C 24.73946255 21.64310812 23.33002021 C 24.82120237 26.63343494 22.75515670 C 25.05253312 29.27235973 21.77569849 H 25.15584703 30.29104220 21.40066871 C 25.13949313 24.11796482 23.32516475 H 25.42362849 25.08092810 25.86614527 C 25.67961920 26.92702234 21.67590502 C 25.79129140 28.22905651 21.19376385 C 25.89981155 21.41616703 22.50448897 N 25.96295371 20.20408485 21.93935585 H 26.26587087 26.13688037 21.21914081 C 26.45302245 23.83061030 22.73382853 H 26.46079815 28.43642809 20.35963910 C 26.84864060 22.49571523 22.34340006 N 27.44561990 24.72173807 22.56425967 N 28.09636979 22.39137523 21.87160100 S 28.72439866 23.90473059 21.94230688 46 Lattice="48.3368634 0.0 0.0 0.0 48.3368634 0.0 0.0 0.0 48.3368634" Properties=species:S:1:pos:R:3 dft_energy_ryd=-667.78514431 molecule_idx=1554 crystal_idx=1343 pbc="F F F" H 20.52192262 25.74733486 28.32176078 H 21.12044233 28.12699123 28.74603888 H 21.09619118 23.33809673 23.71886667 C 21.30565967 26.23131034 27.73951425 C 21.65103119 27.56292915 27.97825710 S 21.75330580 23.82016919 26.40476721 C 22.00238106 25.51864749 26.75659996 C 22.06694164 23.38443683 23.21190533 H 22.04841701 22.73215855 22.32948458 H 22.24930773 24.41778480 22.88696683 C 22.69500335 28.16851699 27.25866949 S 22.92244802 21.12268310 24.54475006 H 22.98578404 29.19528456 27.47917020 C 23.02099402 26.13047279 25.97564632 C 23.20364374 22.91647814 24.15407906 C 23.34425831 23.75503670 25.43934268 C 23.37135136 27.46308754 26.26590631 H 23.56300396 18.52269256 23.25183662 C 23.64365896 25.20064071 25.04469709 N 23.91389957 27.75133979 23.35464081 C 24.04130126 20.63508086 23.29120001 C 24.16354809 19.32243897 22.81896941 H 24.24376323 22.24170695 26.74720415 H 24.17957198 27.94088023 25.72044652 C 24.45897501 23.25676148 26.39225078 H 24.52293416 23.93677882 27.25139028 C 24.47519606 25.39452488 23.96758392 S 24.60514246 28.91141950 22.42438281 C 24.52243866 22.98341822 23.37620728 C 24.73946255 26.68963446 23.33002021 C 24.82120237 21.69930764 22.75515670 C 25.05253312 19.06038285 21.77569849 H 25.15584703 18.04170038 21.40066871 C 25.13949313 24.21477776 23.32516475 H 25.42362849 23.25181448 25.86614527 C 25.67961920 21.40572024 21.67590502 C 25.79129140 20.10368607 21.19376385 C 25.89981155 26.91657555 22.50448897 N 25.96295371 28.12865773 21.93935585 H 26.26587087 22.19586221 21.21914081 C 26.45302245 24.50213228 22.73382853 H 26.46079815 19.89631449 20.35963910 C 26.84864060 25.83702735 22.34340006 N 27.44561990 23.61100451 22.56425967 N 28.09636979 25.94136735 21.87160100 S 28.72439866 24.42801199 21.94230688 17 Lattice="26.62421076 0.0 0.0 0.0 26.62421076 0.0 0.0 0.0 26.62421076" Properties=species:S:1:pos:R:3 dft_energy_ryd=-192.87339014 molecule_idx=1555 crystal_idx=1344 pbc="F F F" O 11.27130590 15.00349036 -16.08887159 H 11.30976086 14.13278549 -11.46259223 O 11.79827548 14.35495871 -13.98866388 C 12.08131334 14.42349255 -15.38286098 C 12.23695713 13.64813309 -11.76627584 C 12.62831482 13.69536495 -13.10943238 H 12.74101799 12.92975651 -9.80513398 C 13.04498289 12.97501339 -10.85058716 C 13.31678129 13.78855562 -15.81858530 H 13.52759041 13.85435739 -16.88437345 C 13.82525486 13.08125643 -13.54622589 C 14.14501923 13.15630066 -14.94665070 C 14.23952050 12.35537127 -11.26009593 C 14.62636809 12.41382294 -12.59442495 H 14.85511740 11.82447899 -10.53499850 H 15.06801986 12.68968789 -15.29862699 H 15.55070672 11.93948053 -12.92790698 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1556 crystal_idx=1345 pbc="F F F" H 4.40779466 4.77208607 -5.47888124 O 4.89789539 4.86014367 -4.64246835 H 5.69430996 5.36777026 -4.87865040 19 Lattice="31.48353684 0.0 0.0 0.0 31.48353684 0.0 0.0 0.0 31.48353684" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.80776817 molecule_idx=1557 crystal_idx=1345 pbc="F F F" O 15.05366118 12.92673561 -14.74817008 H 14.91924205 12.24777241 -14.05177714 H 15.05403205 14.22488511 -17.00052462 H 15.18090422 15.34021192 -19.22695349 C 15.39719427 14.07048670 -14.14364528 C 15.40768632 15.25282612 -17.08530414 O 15.45651330 13.79560299 -11.65880426 C 15.47977064 15.87916013 -18.32757116 C 15.57862912 14.41878849 -12.70201774 C 15.71450408 15.33416822 -14.62363269 C 15.79025252 15.95417661 -15.91911323 C 15.93828261 17.20185785 -18.42111037 C 15.95859497 15.84980712 -13.22725200 H 15.99456501 17.68754146 -19.39532476 C 16.24923589 17.28700011 -16.02018243 O 16.31034412 16.91630204 -12.75123443 C 16.32437971 17.90103305 -17.26954988 H 16.53782445 17.81242512 -15.10961181 H 16.68298642 18.92782186 -17.34682340 15 Lattice="22.90208256 0.0 0.0 0.0 22.90208256 0.0 0.0 0.0 22.90208256" Properties=species:S:1:pos:R:3 dft_energy_ryd=-237.21936673 molecule_idx=1558 crystal_idx=1346 pbc="F F F" H 9.81625851 9.57189941 -11.53229912 H 9.82645243 11.48370764 -9.85934368 N 10.64888011 11.14940297 -10.35387420 C 10.70933265 9.79299640 -10.92201030 H 10.80982982 9.03559007 -10.13574088 N 11.09904821 13.33909750 -11.01460026 C 11.27643758 12.03172419 -11.20517850 O 11.61849507 15.39932784 -11.65316569 N 11.83695972 14.19509815 -11.82334792 H 11.90256949 9.28343714 -12.71322564 C 11.97202193 9.89624146 -11.80691207 N 11.97984102 11.32800247 -12.12851751 O 12.67885619 13.75993501 -12.66588573 H 12.67431797 11.84950054 -12.66777696 H 12.87892460 9.61226450 -11.24634679 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1559 crystal_idx=1347 pbc="F F F" H 4.32796307 5.32693982 -5.27115262 O 4.92246328 4.91440840 -4.61989981 H 5.74957365 4.75865180 -5.10894758 21 Lattice="32.0795748 0.0 0.0 0.0 32.0795748 0.0 0.0 0.0 32.0795748" Properties=species:S:1:pos:R:3 dft_energy_ryd=-390.64469701 molecule_idx=1560 crystal_idx=1347 pbc="F F F" O 12.90121014 -15.90094843 -19.61921864 C 13.80855811 -16.37059582 -18.95960152 O 14.85708392 -14.67352650 -17.33371293 C 14.72590918 -15.86575981 -17.86631997 C 14.57209601 -17.73803334 -18.83144732 C 15.37611090 -17.10203691 -17.72881172 O 14.56313811 -18.82203507 -19.38614712 O 16.93499313 -16.20402807 -12.47118228 H 15.68467928 -17.70973146 -14.65238571 H 15.39259136 -15.42022684 -14.70709008 C 17.05160007 -15.43623622 -13.41254589 C 16.54352820 -17.20620218 -15.10965839 C 16.46056776 -15.68477572 -14.80488035 S 16.70986494 -17.76377040 -16.84878558 H 17.44702633 -17.62997508 -14.64717255 H 15.76693300 -14.65185858 -16.78961244 H 18.00544695 -14.13878874 -12.39732473 O 17.69834789 -14.22767966 -13.32593611 N 17.01190484 -14.83730193 -15.88411598 H 17.35448909 -13.95002636 -15.50800510 H 17.78177964 -15.31432175 -16.36390445 19 Lattice="31.400558280000002 0.0 0.0 0.0 31.400558280000002 0.0 0.0 0.0 31.400558280000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-280.55645709 molecule_idx=1561 crystal_idx=1348 pbc="F F F" H 12.74843076 15.96356988 -18.51982399 H 13.35275884 17.63023521 -18.43586807 C 13.65997734 16.57958013 -18.53070399 H 14.16924580 16.43449028 -19.49022711 S 14.17972930 16.48057463 -15.73618416 H 14.48261048 15.43303112 -12.65880183 C 14.59230420 16.18262920 -17.43109636 H 15.21382237 17.04511359 -12.75481245 C 15.44262693 15.96872597 -12.72388026 C 15.68040763 15.75005471 -15.27072819 N 15.74888634 15.59347860 -17.61938949 H 16.03506994 15.75137977 -11.82760154 C 16.19433097 15.54710720 -13.95201111 C 16.36840808 15.34194445 -16.41851757 N 17.36311643 14.95143107 -13.79356284 C 17.66416210 14.67937797 -16.27580299 N 18.02120789 14.56293577 -14.90808498 O 18.41106616 14.24686918 -17.16093125 H 18.91210536 14.09773815 -14.73223879 24 Lattice="36.0575712 0.0 0.0 0.0 36.0575712 0.0 0.0 0.0 36.0575712" Properties=species:S:1:pos:R:3 dft_energy_ryd=-312.87776493 molecule_idx=1562 crystal_idx=1349 pbc="F F F" H 14.61721223 14.96390988 -18.85535999 H 14.77023655 21.20846332 -17.05679738 N 15.56511258 16.73244338 -18.33719979 C 15.58289081 15.46804387 -18.75566564 N 15.62773917 19.39698274 -17.58680125 C 15.71005492 20.66195305 -17.17774571 H 16.77158280 13.76237624 -19.42053550 C 16.76845405 17.34439519 -18.20538979 C 16.78485618 14.79524064 -19.06097773 C 16.80188096 18.74144123 -17.76561269 C 16.94709790 21.28613163 -16.91247933 H 16.98690686 22.31485777 -16.54437898 C 17.98201277 16.65698355 -18.48580411 N 17.97736641 15.37392622 -18.92623490 C 18.04970993 19.38805633 -17.54775220 N 18.11110683 20.66633960 -17.09871147 C 19.26763724 17.33559221 -18.29603779 C 19.30059146 18.67611787 -17.81980725 N 20.40978150 16.65947054 -18.57519309 N 20.47429889 19.32605947 -17.62035198 C 21.55123887 17.31595108 -18.37413522 C 21.58355482 18.64299246 -17.89671210 H 22.47726346 16.77820531 -18.59448781 H 22.53528401 19.15793763 -17.73969943 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1563 crystal_idx=1349 pbc="F F F" H 4.73232654 5.72429040 -4.81078756 H 5.12229274 4.41990355 -5.52963361 O 5.14538072 4.85580606 -4.65957882 23 Lattice="27.427271760000004 0.0 0.0 0.0 27.427271760000004 0.0 0.0 0.0 27.427271760000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-207.73059219 molecule_idx=1564 crystal_idx=1350 pbc="F F F" H 11.14475574 14.09780342 -12.72952839 H 11.59377762 12.58422714 -13.56330733 H 11.87691119 14.15754201 -14.33634526 C 11.89565761 13.62319972 -13.37645409 H 12.39750898 13.64465928 -10.68699276 H 12.76560939 12.02129422 -11.33135068 H 13.03251602 15.71328025 -12.00180574 C 13.12025635 13.06073011 -11.27022546 C 13.27209469 13.66261924 -12.67762747 H 13.64413667 14.45556671 -15.13859563 C 13.78180906 15.11275725 -12.53693113 H 13.97239522 15.59709480 -13.50458897 H 14.08680836 13.07950516 -10.74572417 H 14.24078159 14.73011525 -17.31805563 N 14.26357358 12.79422144 -13.35596238 N 14.35568950 13.81087543 -15.45998739 H 14.67889538 12.05546461 -12.79559688 H 14.71972539 15.12821268 -11.96510012 C 14.82432950 12.85632568 -14.60834985 C 14.88285312 14.00312453 -16.80496092 H 14.88355193 13.04963856 -17.35090383 H 15.91811291 14.37619964 -16.77713171 S 16.03512799 11.77242060 -15.05135218 40 Lattice="49.94700732 0.0 0.0 0.0 49.94700732 0.0 0.0 0.0 49.94700732" Properties=species:S:1:pos:R:3 dft_energy_ryd=-473.7527634 molecule_idx=1565 crystal_idx=1351 pbc="F F F" H 20.10678306 28.99480130 22.63208268 H 20.58944810 28.38373893 24.25562436 C 20.89280794 28.48874633 23.20219561 O 21.04917284 27.19951150 22.57752431 H 21.08751310 23.93590813 19.56430282 O 21.45857824 24.98751621 21.25855754 H 21.66938113 22.91715149 20.92990632 C 21.78957112 23.87644991 20.40251220 H 21.83159006 29.06265848 23.14735445 C 22.05444771 26.40589611 23.05514103 C 22.27544184 25.19078496 22.33601041 H 22.72546948 27.62893894 24.72049975 H 22.82571026 23.96855540 20.03987799 C 22.85786043 26.71080607 24.15139047 C 23.28881411 24.32575636 22.74344114 H 23.48467889 23.39039211 22.22212088 C 23.88933733 25.84326923 24.54913506 C 24.10382026 24.64255940 23.84456593 O 24.55849719 27.29816738 26.31808532 C 24.74463864 26.22986341 25.70218467 C 25.18944374 23.70420061 24.23167998 O 25.37542806 22.63567318 23.61591143 C 25.83030992 25.29148618 26.08932464 C 26.04492058 24.09089162 25.38462014 H 26.44920019 26.54358695 27.71203437 C 26.64506295 25.60817677 27.19081474 C 27.07637189 23.22338476 25.78242407 H 27.10848397 25.96547949 29.89435718 H 27.20880184 22.30523164 25.21334578 C 27.65836424 24.74309125 27.59829376 C 27.87945943 23.52812117 26.87902996 H 28.10215525 20.87145337 26.78644295 C 28.14462126 26.05745309 29.53167652 H 28.26482956 27.01671129 29.00419281 O 28.47535428 24.94630494 28.67567411 H 28.84672708 25.99796956 30.36984664 O 28.88470343 22.73442877 27.35652350 C 29.04095819 21.44533101 26.73156669 H 29.34432728 21.55043298 25.67815177 H 29.82695304 20.93915774 27.30161403 12 Lattice="21.39894288 0.0 0.0 0.0 21.39894288 0.0 0.0 0.0 21.39894288" Properties=species:S:1:pos:R:3 dft_energy_ryd=-193.1620972 molecule_idx=1566 crystal_idx=1352 pbc="F F F" H 8.78227928 12.21395533 -12.61573295 O 9.47349018 11.53232161 -12.50995064 N 9.73537865 11.60492248 -11.13435226 O 10.39416682 11.76808330 -8.58235982 C 10.62856968 10.74496468 -10.75591979 H 10.70413751 11.63828142 -7.66004384 H 10.91225839 9.69453269 -12.61083042 C 10.97059774 10.75592222 -9.29922899 H 11.30734054 8.75657306 -11.12573273 C 11.34529547 9.74160476 -11.60818145 O 11.71971406 9.92201689 -8.79386507 H 12.40946305 10.00951288 -11.68649328 37 Lattice="39.00743784 0.0 0.0 0.0 39.00743784 0.0 0.0 0.0 39.00743784" Properties=species:S:1:pos:R:3 dft_energy_ryd=-520.23901311 molecule_idx=1567 crystal_idx=1353 pbc="F F F" O 16.44091673 20.45970907 -19.12704358 H 16.96639994 18.55467921 -17.60525870 H 17.14611675 20.05205540 -22.37666469 S 17.75767571 21.02874692 -18.88800989 O 17.95353934 22.41587829 -18.50007184 C 17.95358205 18.81917699 -17.22818802 H 18.02360327 18.83436928 -20.40630700 S 18.13244495 18.07094669 -23.29044774 H 18.13581998 17.10244037 -15.93312059 C 18.17877673 19.67776939 -22.39576723 C 18.56316440 19.99679045 -17.66836430 C 18.61438437 18.01555553 -16.29173356 N 18.62454152 20.83908933 -20.28302019 H 18.70901118 20.78813717 -24.19467239 C 18.69722360 19.51624373 -20.94294157 C 19.10957448 20.59869899 -23.19168735 H 19.23114225 21.55841613 -22.66857362 H 19.49740275 21.37400911 -20.30308915 C 19.82064708 20.37835881 -17.17709097 C 19.87800325 18.36776199 -15.79648678 H 19.94767850 16.68193654 -14.44202060 S 20.11487607 18.23583959 -24.06057269 H 20.08729224 17.89076432 -21.22420818 C 20.12826596 18.94592803 -20.92004799 H 20.27061632 21.31616828 -17.50549766 C 20.46852518 19.56285389 -16.25133665 C 20.45320403 19.86459715 -23.27777788 C 20.59474784 17.49387233 -14.79835304 H 20.52414722 18.98539486 -19.89386465 H 20.92748670 18.07833562 -13.92809017 C 21.07694988 19.68319600 -21.87854923 H 21.16149941 20.38613284 -23.93729791 H 21.44452757 19.85854069 -15.86149535 O 21.37614733 21.03467636 -21.39641459 H 21.49218384 17.04054089 -15.24734839 H 22.01780190 19.11928492 -21.97998616 H 22.05547020 20.94849524 -20.70399041 21 Lattice="30.85855164 0.0 0.0 0.0 30.85855164 0.0 0.0 0.0 30.85855164" Properties=species:S:1:pos:R:3 dft_energy_ryd=-312.17909485 molecule_idx=1568 crystal_idx=1354 pbc="F F F" H 13.35093433 12.51110260 16.91026274 H 13.26318670 14.95758073 18.93485399 O 13.35926372 14.25996608 18.25634604 O 13.86104060 12.65457592 16.08821651 C 14.12069780 14.76964408 17.22269171 O 14.31800218 16.81767523 18.36343951 C 14.36938726 13.93345193 16.12231996 H 14.69349455 17.71179121 18.26744144 C 14.62938540 16.07626990 17.23086261 C 15.12086752 14.40249337 15.04266358 H 15.24525872 13.74151541 14.18557392 O 16.65673949 17.51085589 13.82190968 C 15.38114572 16.55114794 16.16002726 H 15.77110639 17.57017109 16.14500567 C 15.63323793 15.71165693 15.06202563 H 17.37418995 16.04139334 11.21845286 C 16.44657139 16.28906875 13.94551344 N 17.90320315 15.81564275 12.06851756 N 16.96796975 15.38176548 13.04211546 H 18.26919317 16.71701850 12.40885428 H 17.11339134 14.42347981 13.35117309 35 Lattice="53.07315048 0.0 0.0 0.0 53.07315048 0.0 0.0 0.0 53.07315048" Properties=species:S:1:pos:R:3 dft_energy_ryd=-430.67301963 molecule_idx=1569 crystal_idx=1355 pbc="F F F" H 24.06389548 23.48451696 33.17917080 H 24.18009671 21.55713039 31.60567705 C 24.46402665 23.62924084 32.17601969 C 24.53205733 22.53744242 31.28424416 H 24.84471870 25.73532970 32.46173622 C 24.89852061 24.88738014 31.77775971 C 25.03632865 22.69699558 29.99928588 H 25.09103417 21.86516428 29.29850744 C 25.40238686 25.08029211 30.47339218 C 25.47278859 23.96883337 29.58358190 H 25.78669848 27.23405275 30.67652894 C 25.82544812 26.37642420 30.00060349 C 25.96689240 24.24779757 28.27232896 N 26.15007559 23.47224033 27.19980967 N 26.25680081 26.64892955 28.79023473 N 26.30159129 25.56460776 27.96056696 N 26.58952342 24.27570256 26.18410120 C 26.67761385 25.54155519 26.62610470 H 27.10793916 25.70693426 24.02679310 H 27.09165118 26.68074097 21.87605007 C 27.02830921 26.71245085 25.86824026 C 27.22393688 26.67214333 24.52635417 H 27.07355916 27.64829892 26.42771177 C 27.39016204 27.65218449 22.27102481 H 27.50758344 28.60874007 20.32172381 C 27.51928378 27.80966295 23.67076362 C 27.61709598 28.71238160 21.39950366 O 28.10222117 30.88647047 19.79973731 C 27.91628560 29.07191187 24.17108036 C 27.99597723 29.94686082 21.93368015 H 28.05261356 29.20994179 25.24346641 N 28.24568975 31.08140460 21.02006304 C 28.15532503 30.13647179 23.31215478 H 28.46887023 31.11181849 23.67833206 O 28.58326798 32.16821614 21.52393598 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1570 crystal_idx=1356 pbc="F F F" H 4.38722361 5.47953054 -5.16310297 O 5.18604958 4.95473709 -5.34806730 H 5.42672680 4.56573238 -4.48882973 25 Lattice="39.46651884 0.0 0.0 0.0 39.46651884 0.0 0.0 0.0 39.46651884" Properties=species:S:1:pos:R:3 dft_energy_ryd=-505.66325271 molecule_idx=1571 crystal_idx=1356 pbc="F F F" O 17.84244071 22.44118180 -17.07138481 N 17.86372989 19.51042216 -23.25100865 N 18.14268750 19.90762325 -22.04325117 N 18.48562177 21.61384609 -17.94892261 N 18.46576590 22.44534080 -15.81325525 H 18.71429641 20.57366008 -19.84763976 N 18.60419168 18.00054900 -25.02142728 C 18.67134127 18.57627480 -23.80863260 C 19.25803441 19.35252239 -21.39373415 N 19.41582100 19.88088611 -20.13107667 C 19.50070232 21.09078999 -17.27774345 C 19.49077456 21.60873529 -15.93446463 N 19.63831322 17.12492392 -25.09025424 N 19.76628814 18.05599572 -23.09977813 N 20.10632331 18.43730164 -21.84347154 C 20.38857178 19.58809643 -19.20124348 C 20.41954584 20.15743365 -17.87909475 C 20.33678722 17.15863790 -23.93553549 N 20.35015292 21.26472631 -14.93487656 H 20.37624894 21.83704616 -14.09823043 H 21.18969715 20.75568565 -15.19902401 H 21.21564920 16.57210151 -23.69008799 N 21.42034606 18.76810556 -19.34983982 N 21.47067407 19.67607702 -17.23712668 O 22.09186799 18.82790999 -18.12476907 15 Lattice="23.36201028 0.0 0.0 0.0 23.36201028 0.0 0.0 0.0 23.36201028" Properties=species:S:1:pos:R:3 dft_energy_ryd=-207.22440263 molecule_idx=1572 crystal_idx=1357 pbc="F F F" H 9.41139916 10.66427286 -13.74907824 H 9.42441800 9.69001804 -12.33090619 N 9.60570566 10.59548555 -12.75504406 C 10.72301779 11.23539787 -12.26138104 H 10.70165158 12.68118703 -13.76819167 N 11.27671764 10.78797903 -11.14929428 N 11.17109879 12.33520079 -12.93276091 C 12.33438528 11.52296822 -10.65882754 C 12.27582002 13.14373299 -12.48241471 H 12.56765516 10.10928769 -9.20096441 C 12.85027570 12.65971808 -11.27043544 O 12.59312539 14.13353178 -13.16428796 N 12.83435421 11.05127876 -9.46710590 H 13.68733318 13.21004541 -10.84677119 H 13.74295332 11.37980681 -9.16244739 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1573 crystal_idx=1357 pbc="F F F" H 4.21659764 5.13199092 -4.97104627 O 5.04268644 4.62718762 -4.86960517 H 5.74071592 5.24082147 -5.15934857 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1574 crystal_idx=1358 pbc="F F F" H 4.22513593 4.82604354 -4.96296157 O 5.03547678 5.33915928 -4.79621972 H 5.73938728 4.83479718 -5.24081872 19 Lattice="26.59769784 0.0 0.0 0.0 26.59769784 0.0 0.0 0.0 26.59769784" Properties=species:S:1:pos:R:3 dft_energy_ryd=-208.57282141 molecule_idx=1575 crystal_idx=1358 pbc="F F F" H 10.13903054 13.29817220 -13.64174761 N 10.95130203 15.16015074 -13.55823082 N 11.02296119 13.76848748 -13.81409678 H 11.16479367 11.09995440 -13.61390405 H 11.55108836 15.36864671 -12.74885681 H 11.38817646 15.64074676 -14.35090727 C 12.10709527 11.62438965 -13.45848456 C 12.16669852 13.03225041 -13.51263435 H 13.29622072 9.84932088 -13.17621839 C 13.29736869 10.93915847 -13.21508673 N 13.30060906 13.73540073 -13.31366018 C 14.43340230 13.04577805 -13.06591817 C 14.48905796 11.63717376 -13.01918199 H 14.98598950 15.32949024 -13.95690731 H 15.25191361 15.70773595 -12.39285385 H 15.42923658 11.12176372 -12.82590589 N 15.57983305 13.80101515 -12.82617911 N 15.63968261 15.17392265 -13.17744032 H 16.46189093 13.32279317 -12.98813688 13 Lattice="21.36385692 0.0 0.0 0.0 21.36385692 0.0 0.0 0.0 21.36385692" Properties=species:S:1:pos:R:3 dft_energy_ryd=-181.96780107 molecule_idx=1576 crystal_idx=1359 pbc="F F F" H 8.41237002 11.22540117 -10.39158023 H 9.25632505 12.18991389 -11.64814652 C 9.36619054 11.70550639 -10.66321149 H 9.47567950 9.17610184 -11.56311649 H 9.63239443 12.45517546 -9.90895887 N 10.34400006 9.70367587 -11.70363316 H 10.29248456 10.14801469 -12.62880392 N 10.43009275 10.71171028 -10.71492612 C 11.59142255 10.79469217 -9.97032970 S 11.87661867 11.98630220 -8.81961592 H 12.28980410 9.08873557 -10.90339670 N 12.50967957 9.82493317 -10.23777634 H 13.34697148 9.81387052 -9.67053783 12 Lattice="22.204808640000003 0.0 0.0 0.0 22.204808640000003 0.0 0.0 0.0 22.204808640000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-163.98335421 molecule_idx=1577 crystal_idx=1360 pbc="F F F" H 8.73836149 9.89404210 -12.43776869 N 9.31494503 10.70985065 -12.62830253 H 9.48025416 10.91827243 -13.60710082 C 10.35459241 10.91016372 -11.74629241 N 10.39068345 10.43957880 -10.54990654 H 11.50654444 10.93310904 -8.82372017 S 11.73873948 11.92140332 -12.30215375 C 11.66188421 10.74728865 -9.89650429 H 11.96455085 12.92161282 -10.11157916 C 12.31255880 11.98466432 -10.56772584 H 12.32888623 9.87092705 -9.98563088 H 13.40827594 11.94936361 -10.54359147 38 Lattice="30.61697184 0.0 0.0 0.0 30.61697184 0.0 0.0 0.0 30.61697184" Properties=species:S:1:pos:R:3 dft_energy_ryd=-255.15783224 molecule_idx=1578 crystal_idx=1361 pbc="F F F" H 12.26109984 15.19981060 -16.62717681 H 12.40933828 12.86903267 -15.45750048 H 12.49380093 15.64837154 -14.41263069 H 12.82685507 16.53335157 -12.88755421 C 13.27568101 15.89553210 -13.66604365 H 13.27980789 14.47513448 -17.90459392 C 13.30654565 14.98967896 -16.91992761 H 13.40931431 17.81737826 -15.68370098 C 13.47392727 12.84020268 -15.75289440 H 13.54346834 12.24394807 -16.68666659 H 13.62054632 14.95652279 -13.21337205 H 13.61943563 18.52633628 -14.05166469 H 13.83441287 15.94372859 -17.03342982 N 13.98525301 14.18632511 -15.92186493 H 14.05184585 12.32452853 -14.97734293 C 14.09712155 17.89194722 -14.81463739 N 14.41808307 16.58808686 -14.23707256 H 15.01987025 18.38479832 -15.14612806 C 15.24046354 14.57624183 -15.41410619 C 15.43145921 15.82815203 -14.87676076 H 15.69288360 13.01088093 -17.42719310 N 16.23827578 13.57535353 -15.47757674 C 16.59451463 13.07484399 -16.80364287 H 16.72097786 18.23293017 -13.74071364 N 16.72075836 16.42240666 -14.90959541 H 16.82736287 16.69801542 -12.83725733 H 16.85099273 17.96136450 -16.41067221 H 16.86686958 16.26508866 -16.99119033 H 17.00102501 13.97957097 -13.57667376 H 17.03546192 12.06975683 -16.71370012 C 17.14187933 17.20545736 -13.75781679 C 17.20654926 16.92966150 -16.18798114 H 17.33137511 13.73155259 -17.31274623 C 17.35917727 13.62836695 -14.55340697 H 17.77572656 12.61378972 -14.44664705 H 18.16108651 14.31652926 -14.88725275 H 18.24000979 17.28944537 -13.76479598 H 18.30897615 16.94810958 -16.18830145 32 Lattice="32.29289532 0.0 0.0 0.0 32.29289532 0.0 0.0 0.0 32.29289532" Properties=species:S:1:pos:R:3 dft_energy_ryd=-241.21761216 molecule_idx=1579 crystal_idx=1362 pbc="F F F" O 12.86221995 15.86118079 -15.58344338 H 13.51387248 17.02180116 -18.20826594 H 13.61601669 18.05473763 -16.77124906 H 14.23859328 17.11286672 -14.51304613 C 14.14195992 16.10452324 -14.94164214 H 14.03783995 14.94618935 -13.15274072 C 14.10562779 17.22387066 -17.30001265 C 14.05628766 16.00316419 -16.40976117 C 14.68539180 15.00015763 -14.04250697 O 14.59373432 13.69459864 -14.63350191 H 14.37621810 15.06016412 -16.86964982 H 15.19348411 13.68815578 -15.40294056 H 15.46272328 18.54217336 -18.32327833 C 15.53627466 17.62719700 -17.70888076 H 15.61534461 15.97684771 -19.18019226 H 16.15383190 16.34296911 -13.16560297 C 16.12970640 15.32437632 -13.58518198 H 16.11685294 17.89295367 -16.81343679 C 16.24314084 16.54934227 -18.48868357 H 16.37475645 14.62428131 -12.77084868 C 17.15189419 15.19567863 -14.68159478 H 17.35439310 14.18335106 -15.05081883 C 17.54704275 16.24412114 -18.41591640 H 17.65287052 17.22428948 -14.82744813 C 17.84765015 16.21258888 -15.20495387 H 17.91973029 15.42144717 -19.03433792 H 18.23055177 17.92181523 -17.24217628 C 18.57006876 16.91911494 -17.54273557 H 19.05294608 15.03987876 -16.53414500 C 18.90359201 16.09780845 -16.26552611 H 19.49846989 17.05882500 -18.11876323 H 19.85891132 16.47152884 -15.85871617 8 Lattice="18.5143266 0.0 0.0 0.0 18.5143266 0.0 0.0 0.0 18.5143266" Properties=species:S:1:pos:R:3 dft_energy_ryd=-214.04711096 molecule_idx=1580 crystal_idx=1363 pbc="F F F" S 7.67593277 8.94047768 -9.22123052 H 8.67816202 7.88238731 -7.18512933 S 8.70257192 10.57694003 -11.62112177 C 8.89786623 8.46919821 -8.07378472 C 8.90814106 9.76641781 -10.20227859 N 10.08908942 9.57605130 -9.51129934 N 10.10871577 8.86825702 -8.35043713 H 10.96828081 9.94903064 -9.86347859 17 Lattice="28.64871828 0.0 0.0 0.0 28.64871828 0.0 0.0 0.0 28.64871828" Properties=species:S:1:pos:R:3 dft_energy_ryd=-390.11522741 molecule_idx=1581 crystal_idx=1364 pbc="F F F" S 13.09929658 15.35752404 -16.81572462 N 13.22186902 12.85054022 -15.60592353 N 13.58951286 11.01798672 -14.17438532 H 13.98858738 17.58948884 -16.22242907 C 13.51943859 14.15557012 -15.63941088 O 14.14703272 9.57290157 -12.55622081 C 13.73258374 12.32177115 -14.48692450 C 13.94080865 16.56195511 -15.87785474 N 14.16816757 10.71317241 -13.00936974 N 14.24555183 14.68845899 -14.62511065 C 14.50248172 16.04919117 -14.74227643 H 14.82987809 16.70502259 -12.72395344 S 14.63019520 13.38527253 -13.37294672 O 14.78035374 11.68790911 -12.33095348 C 15.31853794 16.75088790 -13.70861927 H 15.46354884 17.80132740 -13.98342596 H 16.30503173 16.27389643 -13.60734716 25 Lattice="33.37325712 0.0 0.0 0.0 33.37325712 0.0 0.0 0.0 33.37325712" Properties=species:S:1:pos:R:3 dft_energy_ryd=-216.23840298 molecule_idx=1582 crystal_idx=1365 pbc="F F F" H 14.79356885 16.95091385 -14.32707387 H 15.20497437 18.65086142 -14.90499279 C 15.54629884 17.63205612 -14.72351636 H 15.80074884 14.46210356 -14.49310393 H 15.80756219 12.32434596 -15.82975626 C 16.06284134 14.46363974 -15.55343243 C 16.06718700 13.27518812 -16.29578107 C 16.40583375 15.63442348 -16.22230629 C 16.41093687 13.30983119 -17.65731861 H 16.41641165 12.38634474 -18.24304894 C 16.50719616 17.04421330 -15.76117227 C 16.73654885 15.56091637 -17.59975060 N 16.74652342 14.43074587 -18.32619975 C 16.93083195 17.80574991 -16.96515228 C 16.98075472 17.41316579 -14.35277994 C 17.06300841 16.92047727 -18.06537659 H 17.10773307 19.87959442 -16.34194635 C 17.19557854 19.15731129 -17.15626896 H 17.22956239 16.58108427 -13.69408519 N 17.42650632 17.28938917 -19.30475311 C 17.58290502 19.55962536 -18.44071113 H 17.63804348 18.27936385 -14.28139187 C 17.67984711 18.60325903 -19.46490293 H 17.81077654 20.60388210 -18.65463561 H 17.97749832 18.91119187 -20.47022085 15 Lattice="25.383078 0.0 0.0 0.0 25.383078 0.0 0.0 0.0 25.383078" Properties=species:S:1:pos:R:3 dft_energy_ryd=-238.31983759 molecule_idx=1583 crystal_idx=1366 pbc="F F F" S 9.98384621 12.49797351 -12.45712852 H 10.08188488 13.74534452 -14.53509915 N 11.02922142 13.73362171 -14.95094756 H 11.28970126 14.47870119 -15.59060393 H 11.46142451 11.77979696 -10.73078584 C 11.60204675 12.80091360 -12.97317835 N 12.01379597 13.39649340 -14.09128246 N 12.47108687 11.86523806 -10.93335403 C 12.72575825 12.39167495 -12.12502628 H 13.22743884 11.55805561 -10.32998334 N 13.99143843 12.54214610 -12.56344225 H 14.08668208 12.97127730 -13.48776851 N 15.08131619 12.15572049 -11.76476216 H 15.64771863 11.46855164 -12.26961576 H 15.66334071 12.97119195 -11.55372271 22 Lattice="33.9833718 0.0 0.0 0.0 33.9833718 0.0 0.0 0.0 33.9833718" Properties=species:S:1:pos:R:3 dft_energy_ryd=-516.25045385 molecule_idx=1584 crystal_idx=1367 pbc="F F F" H 13.65280526 15.64222492 -17.87066036 N 14.39080302 14.97612211 -17.63621224 O 14.73794082 14.50101819 -20.07041639 H 14.82644899 15.12546940 -16.72510423 S 15.46495923 14.70126435 -18.84941016 O 15.43038154 19.74463424 -15.71390395 H 15.52044533 18.26940811 -17.72965439 O 16.22148461 16.17283624 -19.12256682 O 16.45485146 13.78953955 -18.32762550 C 16.46611722 17.82642196 -17.42365872 N 16.66471594 19.64685656 -15.77785335 C 16.97439532 16.69739416 -18.06732747 C 17.20372680 18.40625767 -16.39410659 O 17.48459769 20.49567402 -15.40987105 C 18.20747358 16.14300027 -17.70286258 C 18.43467881 17.86056037 -16.01511030 H 18.57413574 15.25463438 -18.21230820 O 18.62249549 18.44708221 -13.77797589 C 18.93607810 16.73605069 -16.67107390 N 19.21496042 18.37838527 -14.86083734 H 19.89580785 16.33133002 -16.35508024 O 20.40529296 18.63843154 -15.07097673 15 Lattice="18.56285424 0.0 0.0 0.0 18.56285424 0.0 0.0 0.0 18.56285424" Properties=species:S:1:pos:R:3 dft_energy_ryd=-99.12989964 molecule_idx=1585 crystal_idx=1368 pbc="F F F" H 7.67346244 8.83206075 -7.93603898 H 7.71680998 10.66420971 -9.73978866 H 8.15291633 7.62871342 -9.15914999 H 8.23193489 9.48686012 -10.97211448 C 8.53548357 8.36117819 -8.43307604 C 8.59274827 10.17579179 -10.19445789 H 9.13337805 7.83167163 -7.67852967 H 9.13175839 10.82656176 -7.75773475 H 9.21946050 10.94496635 -10.66629457 C 9.39859871 9.42151657 -9.12929366 O 9.90327471 10.36636723 -8.13839273 H 10.36567005 8.05746470 -10.51515873 C 10.64639455 8.78349971 -9.73884859 H 11.21798698 8.26522335 -8.95716646 H 11.28357797 9.55737012 -10.18741024 36 Lattice="49.98410424 0.0 0.0 0.0 49.98410424 0.0 0.0 0.0 49.98410424" Properties=species:S:1:pos:R:3 dft_energy_ryd=-574.26039519 molecule_idx=1586 crystal_idx=1369 pbc="F F F" S 20.72731213 29.14556964 29.36250303 N 21.49184068 28.01663577 28.46597282 H 21.75263273 25.96911718 27.01341418 H 21.85305302 23.82412211 26.04719354 S 21.97753549 30.75476724 28.63906827 C 22.50810634 28.46535543 27.69764280 N 22.85736541 29.76962864 27.67981131 H 22.75663268 23.75773532 24.50953416 C 22.73832520 26.22045219 26.62150185 C 22.84915101 23.91477930 25.59578676 C 23.26489744 27.49825369 26.87325046 H 23.48347051 23.10013100 25.97360937 C 23.45208112 25.26785703 25.88663871 H 23.96653402 25.38593620 22.46227681 C 24.52388525 27.83794052 26.35343020 C 24.74077270 25.60048481 25.41140484 H 24.92788376 28.83154283 26.54211779 C 25.05234227 25.57375295 22.45188965 H 25.19326959 26.60292628 22.81017970 C 25.25088758 26.88994245 25.63404468 H 25.40125279 25.50638590 21.41333725 C 25.58284941 24.57692212 24.72888682 C 25.76832473 24.57500208 23.32883220 H 26.05403607 23.60709107 26.59303525 H 26.24610744 27.13604656 25.26082462 C 26.20487193 23.59060995 25.51279797 C 26.59688521 23.59922971 22.76098586 H 26.75633698 23.58847279 21.68243569 C 27.01134655 22.61233914 24.93638966 C 27.21867626 22.61571455 23.54770389 H 27.49180138 21.84986515 25.54749431 C 28.07529649 21.58480876 22.92314324 N 28.41204199 20.48984495 23.63924120 N 28.49977196 21.75513006 21.65285132 S 29.35180886 19.40009676 22.87006592 S 29.44017730 20.56507405 21.05026823 9 Lattice="16.52855652 0.0 0.0 0.0 16.52855652 0.0 0.0 0.0 16.52855652" Properties=species:S:1:pos:R:3 dft_energy_ryd=-71.55340443 molecule_idx=1587 crystal_idx=1370 pbc="F F F" H 6.41625027 7.12852358 -7.60585954 O 6.79192575 7.89323357 -8.07676583 C 8.23311664 7.80290905 -7.97295970 H 8.45307621 9.93128400 -8.28003415 H 8.53967607 7.81677010 -6.91103295 H 8.58768437 6.85868719 -8.42477089 H 8.57381965 8.95855167 -9.77288927 C 8.83304501 8.99174285 -8.70553269 H 9.92817290 8.97506493 -8.60692195 20 Lattice="27.572643 0.0 0.0 0.0 27.572643 0.0 0.0 0.0 27.572643" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.98960624 molecule_idx=1588 crystal_idx=1371 pbc="F F F" H 11.23681118 12.09165330 -14.85388289 H 10.63674627 12.80198769 -13.34397538 C 11.54212207 12.61183214 -13.93244111 O 11.63047781 14.94425426 -14.78567460 C 12.19044325 13.93713259 -14.33547462 H 12.55143702 12.03820009 -12.09115216 H 12.61880380 10.77029031 -13.33859568 C 12.64496067 11.85355561 -13.16949981 N 13.54783930 13.80317576 -14.13670542 C 13.96371781 12.47822474 -13.68035359 O 15.02744826 14.95436083 -12.07071194 H 13.89828106 15.70988540 -14.80237181 H 14.71875949 12.57279396 -12.88955286 H 14.39352151 11.90315056 -14.52177587 C 14.48659429 14.84436231 -14.45345001 C 15.32694764 15.25689845 -13.23004519 H 15.16106092 14.53790908 -15.27451712 N 16.44886483 15.98262637 -13.53666338 H 17.00824187 16.34523883 -12.77113260 H 16.66989052 16.26543728 -14.48499362 21 Lattice="33.11834148 0.0 0.0 0.0 33.11834148 0.0 0.0 0.0 33.11834148" Properties=species:S:1:pos:R:3 dft_energy_ryd=-281.96426412 molecule_idx=1589 crystal_idx=1372 pbc="F F F" O 13.45496380 19.27097432 -17.16310703 C 14.56214831 18.93094643 -16.75001294 H 14.60843713 15.30712237 -17.64936599 N 14.98531965 17.57594979 -17.04649671 H 15.27576452 12.94062630 -18.10134984 N 15.42053632 19.74958100 -16.02913904 C 15.60777503 14.95123913 -17.41015500 C 15.99281122 13.63288923 -17.66021537 N 16.13559027 17.21389512 -16.57173153 C 16.53851305 15.82768048 -16.84005729 C 16.56864006 19.21644255 -15.64603657 N 17.00780126 17.92163536 -15.86622232 H 17.14988659 20.88840988 -14.64039154 C 17.28742977 13.20041812 -17.34779528 N 17.46782388 19.98283075 -14.96696788 H 17.58124734 12.17003656 -17.54661024 C 17.83809006 15.41518898 -16.52493579 C 18.20590195 14.09300611 -16.78347636 H 18.26759778 19.53876912 -14.53066637 H 18.53993494 16.12346354 -16.09320769 H 19.21661945 13.76172714 -16.54489152 17 Lattice="23.61994236 0.0 0.0 0.0 23.61994236 0.0 0.0 0.0 23.61994236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-229.69126422 molecule_idx=1590 crystal_idx=1373 pbc="F F F" H 9.27964966 11.60132473 -11.81542529 C 10.32245850 11.24848080 -11.75325519 H 10.26654216 10.15364604 -11.65029220 H 10.45619258 11.53387335 -9.62466702 O 10.47771986 10.91513963 -14.11831790 C 10.93036693 11.49708356 -13.13170399 H 10.93121689 12.96304316 -10.55284611 C 10.99347503 11.86927745 -10.52088276 C 12.08391219 12.43932079 -13.34583430 H 12.26990310 12.64818841 -14.40467556 O 12.26608451 13.56402217 -12.44448237 N 12.38681210 11.44426741 -10.34400574 H 12.60872149 10.82659522 -9.56643652 C 13.25872452 12.51159458 -12.41775289 C 13.44122893 11.64047043 -11.19284749 H 14.22227456 12.76316388 -12.87249449 O 14.55723144 11.13302285 -10.99659463 15 Lattice="29.06652168 0.0 0.0 0.0 29.06652168 0.0 0.0 0.0 29.06652168" Properties=species:S:1:pos:R:3 dft_energy_ryd=-283.22781735 molecule_idx=1591 crystal_idx=1374 pbc="F F F" H 11.45462548 15.74481382 -15.03063031 H 12.09801902 17.33375100 -14.53507504 C 12.33682903 16.39826781 -15.06060795 H 12.56669635 16.63886200 -16.10741052 H 13.32206088 15.43445531 -13.35552235 C 13.52387036 15.73257583 -14.39468929 O 13.81435209 14.51323425 -15.16923224 H 14.42481689 16.36294792 -14.40536860 C 14.88925390 13.81423312 -14.76781199 S 15.35843992 12.39022701 -15.68060857 N 15.64294168 14.10733508 -13.74128359 N 16.64539839 13.16994474 -13.65763487 C 16.73119214 12.14523917 -14.56340970 H 17.31341099 13.25143588 -12.89431534 S 17.85790442 10.94248866 -14.61621124 19 Lattice="31.95092628 0.0 0.0 0.0 31.95092628 0.0 0.0 0.0 31.95092628" Properties=species:S:1:pos:R:3 dft_energy_ryd=-353.47530011 molecule_idx=1592 crystal_idx=1375 pbc="F F F" S 12.35230448 18.87000833 -16.74532415 C 13.58231913 17.78102372 -16.95205962 S 13.87892923 17.11089440 -18.54668776 H 14.16170229 17.80238003 -15.02715260 N 14.39421660 17.37307455 -15.92439272 C 15.44340350 16.45315449 -15.93505174 C 15.21799798 15.96536563 -18.41028773 C 15.84360785 15.76250635 -17.11549743 H 15.76539890 16.77091812 -13.82709414 C 16.09442612 16.22823130 -14.71535075 S 15.61418820 15.22902670 -19.84279921 C 16.90951991 14.83779554 -16.98598837 H 17.21419304 14.30630618 -17.88748141 C 17.14646885 15.30503622 -14.61966871 C 17.54799702 14.60479009 -15.78725213 H 17.58838722 15.65192707 -12.62131825 N 17.76000047 15.04874392 -13.41675565 H 18.35880259 13.87827034 -15.72543884 H 18.62053356 14.51494389 -13.40879581 19 Lattice="24.09267672 0.0 0.0 0.0 24.09267672 0.0 0.0 0.0 24.09267672" Properties=species:S:1:pos:R:3 dft_energy_ryd=-144.5358385 molecule_idx=1593 crystal_idx=1376 pbc="F F F" H 10.05402814 12.05069391 -13.71714885 H 10.44717254 14.12841206 -11.98864333 H 10.60061882 9.70686302 -12.96907887 C 11.11836247 11.76545879 -13.68041910 C 11.30249367 10.53220155 -12.83249171 C 11.33422300 13.50390606 -11.85733850 H 11.35102585 13.67381301 -9.75257378 H 11.43028313 11.56589231 -14.71980406 C 11.82233905 13.24157395 -10.63800145 C 11.95835297 12.92897761 -13.10777092 H 12.07639713 13.71568518 -13.86848147 C 12.28826943 10.43530707 -11.93147697 H 12.38975635 9.54894050 -11.30061032 H 12.84803632 11.65518610 -9.59422864 C 13.01886002 12.34436782 -10.43741228 C 13.29556222 11.54279983 -11.72851245 O 13.30468892 12.45651494 -12.85388063 H 13.90878741 12.94387000 -10.18024762 H 14.31123823 11.12003204 -11.70237482 34 Lattice="32.84194032 0.0 0.0 0.0 32.84194032 0.0 0.0 0.0 32.84194032" Properties=species:S:1:pos:R:3 dft_energy_ryd=-284.48920663 molecule_idx=1594 crystal_idx=1377 pbc="F F F" H 13.68720227 15.97312369 -16.10220209 H 13.74626012 14.20248724 -15.97022115 O 14.29898999 16.84382209 -18.76515909 H 14.30475605 14.45556359 -18.23434535 C 14.35301459 15.10212825 -16.15221479 H 14.90886977 19.29009332 -17.22840946 C 15.01737797 14.93856570 -17.55103114 H 15.22407506 20.48040501 -15.04522399 H 15.25075866 14.72307769 -14.17476531 C 15.25682856 16.30516442 -18.20275229 C 15.51854443 15.16480115 -15.14288719 C 15.70491984 18.99883361 -16.54194639 H 15.76116319 12.98254490 -17.15649843 H 15.80636421 16.20535032 -14.95434419 C 15.88407052 19.65550240 -15.31750611 C 16.18934903 13.99358357 -17.22194010 H 16.52148270 17.75128419 -19.02739730 C 16.57059387 17.95662738 -16.87640601 C 16.57004425 17.10663514 -18.13860778 C 16.70256156 14.36189076 -15.79979747 H 16.88262104 13.44205998 -15.22854764 C 16.90972493 19.26543065 -14.44230042 H 16.97107001 13.93883102 -17.98495990 H 17.03900048 19.79039747 -13.49523131 C 17.58932095 17.55987045 -15.99768115 C 17.76793533 18.20911295 -14.77403066 C 17.94199146 16.38839462 -18.04335055 H 17.98288963 15.41945716 -18.54510580 C 18.01904696 15.12602050 -15.68386378 C 18.35044657 16.36308999 -16.54507736 H 18.55515339 17.88987001 -14.08959483 H 18.67048711 17.03398185 -18.55287772 O 18.82409906 14.80671933 -14.80471095 H 19.43495378 16.49124705 -16.42497983 25 Lattice="35.11464264000001 0.0 0.0 0.0 35.11464264000001 0.0 0.0 0.0 35.11464264000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-293.32789476 molecule_idx=1595 crystal_idx=1378 pbc="F F F" H 15.47412882 17.36600317 -15.42238181 H 16.39267992 19.47071825 -17.89573757 O 17.27034203 19.07727917 -17.73897988 H 16.40687986 17.13723539 -20.40656683 C 16.50995159 17.71477245 -15.28477175 N 16.95699597 17.63558749 -17.72588630 H 16.75866548 19.12578515 -13.10343041 H 17.30240046 16.05578823 -16.41547005 H 16.50475784 18.81287535 -15.32958331 N 16.98942543 18.15582619 -12.92372321 C 16.99520207 17.21746226 -13.92588189 C 17.38614553 17.15074239 -16.40373874 H 17.31888547 17.88600559 -12.00223108 C 17.41863131 17.49313714 -20.17285083 H 17.69415427 15.94820843 -18.68586338 O 17.35638675 16.04917543 -13.73294114 C 17.81389283 17.03789884 -18.76286726 H 17.43497915 18.59089487 -20.21742297 O 18.32889226 15.67356952 -21.49130903 H 18.44993079 17.40480428 -16.22602122 C 18.38421004 16.86843206 -21.17322994 H 18.87849916 17.28151370 -18.56890859 N 19.35448877 17.71266038 -21.65510892 H 19.41542252 18.67862723 -21.35627703 H 20.07968594 17.33063128 -22.25445117 16 Lattice="25.96339872 0.0 0.0 0.0 25.96339872 0.0 0.0 0.0 25.96339872" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.6001012 molecule_idx=1596 crystal_idx=1379 pbc="F F F" H 10.40413596 13.76215808 -10.55681521 H 11.07378466 12.27126506 -10.05029521 N 11.22498906 13.16449171 -10.51331799 H 11.56102043 15.03785230 -12.18622527 C 12.00813541 13.06264157 -11.65080805 N 12.06760198 14.19389949 -12.45162003 C 12.85834843 14.32727968 -13.63362474 N 12.67679150 11.95259479 -11.88173684 C 13.57240926 13.11154896 -13.85064282 C 13.47365401 12.00227180 -12.99542159 O 12.85763964 15.38039340 -14.29274542 N 14.46413456 12.74325578 -14.83922336 H 14.75888508 13.32564049 -15.61740300 N 14.27999779 10.97568020 -13.44729556 C 14.85208392 11.45956123 -14.54745852 H 15.55560150 10.91867856 -15.17457961 16 Lattice="25.96339872 0.0 0.0 0.0 25.96339872 0.0 0.0 0.0 25.96339872" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.6001012 molecule_idx=1597 crystal_idx=1379 pbc="F F F" H 10.40413596 12.19899356 -10.55681521 H 11.07378466 13.68988658 -10.05029521 N 11.22498906 12.79665993 -10.51331799 H 11.56102043 10.92329934 -12.18622527 C 12.00813541 12.89851007 -11.65080805 N 12.06760198 11.76725215 -12.45162003 C 12.85834843 11.63387196 -13.63362474 N 12.67679150 14.00855685 -11.88173684 C 13.57240926 12.84960268 -13.85064282 C 13.47365401 13.95887984 -12.99542159 O 12.85763964 10.58075824 -14.29274542 N 14.46413456 13.21789586 -14.83922336 H 14.75888508 12.63551115 -15.61740300 N 14.27999779 14.98547144 -13.44729556 C 14.85208392 14.50159041 -14.54745852 H 15.55560150 15.04247308 -15.17457961 27 Lattice="35.3381238 0.0 0.0 0.0 35.3381238 0.0 0.0 0.0 35.3381238" Properties=species:S:1:pos:R:3 dft_energy_ryd=-548.89901748 molecule_idx=1598 crystal_idx=1380 pbc="F F F" H 15.75143149 14.47929927 -20.71032037 O 16.02272546 19.29018376 -20.34747107 O 16.00605669 14.81537948 -19.82382487 O 16.71680041 16.50965679 -21.17062942 C 16.58992796 16.03658359 -20.04730240 H 16.93554034 14.89820091 -17.59806618 C 17.05820870 16.69292821 -18.78912951 C 17.13006240 18.87412759 -20.05395193 C 17.20626206 15.95196679 -17.61113747 C 17.40243981 18.06084743 -18.80579024 O 18.01724535 19.42583720 -14.62885807 C 17.69904299 16.55033376 -16.44784372 O 17.60629137 16.28251336 -14.05490347 C 17.74100462 15.78332792 -15.16420739 H 18.00158197 19.59539094 -21.57100456 H 18.54507834 19.75290287 -13.86759622 O 17.91547577 14.43801498 -15.36391221 C 17.94191976 18.65835559 -17.64642653 O 17.71228404 20.91141433 -18.42734163 C 18.09584666 17.90032095 -16.46613652 O 18.26955719 19.09911103 -20.76670709 H 17.91395375 14.03340061 -14.46932063 C 18.44412026 20.07394377 -17.63527136 H 18.15186597 21.78781888 -18.37643116 C 18.77794752 18.48042809 -15.24451071 O 19.40896473 20.44803531 -16.98094917 O 19.87912514 18.11043733 -14.87171669 18 Lattice="28.61230932 0.0 0.0 0.0 28.61230932 0.0 0.0 0.0 28.61230932" Properties=species:S:1:pos:R:3 dft_energy_ryd=-322.97043595 molecule_idx=1599 crystal_idx=1381 pbc="F F F" H 11.74798107 13.05770019 -11.52221422 H 11.65304699 12.45647699 -13.20229844 C 12.33713746 12.77162652 -12.40151049 H 12.93668568 15.46284104 -11.31263192 H 12.95758008 11.90126940 -12.14129007 C 13.19337786 13.90791047 -12.86909163 C 13.37750613 15.12168936 -12.24511026 N 13.89900976 13.78350292 -14.04651647 H 14.34419557 12.85975340 -15.34918577 S 14.44762195 16.12981854 -13.14450249 O 14.88598091 12.68903174 -16.19373333 C 14.60612425 14.86976669 -14.33386790 C 15.43057667 14.98724467 -15.54506819 C 15.62703120 13.78406366 -16.47819011 N 15.93632563 16.18097382 -15.70503889 O 16.40543956 13.81866271 -17.41954806 O 16.71958102 16.36998308 -16.81975030 H 16.96185668 17.31474325 -16.73750995 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1600 crystal_idx=1381 pbc="F F F" H 4.36603382 4.52852722 -5.08820129 O 4.92091774 5.31613271 -5.22720064 H 5.71304845 5.15534010 -4.68459806 15 Lattice="25.045713 0.0 0.0 0.0 25.045713 0.0 0.0 0.0 25.045713" Properties=species:S:1:pos:R:3 dft_energy_ryd=-143.24524107 molecule_idx=1601 crystal_idx=1382 pbc="F F F" H 9.93573531 11.61161887 -12.44374027 H 10.94338592 10.54482836 -14.47413206 C 10.97065390 11.80158849 -12.72678753 N 11.46276315 13.34978114 -10.78100572 C 11.54097600 11.21571039 -13.85616457 C 11.77258010 12.65138391 -11.94984113 C 12.57758961 13.97925083 -10.46356545 H 12.70919606 14.62209019 -9.59615064 C 12.88248037 11.46887590 -14.22079478 C 13.12261403 12.88939214 -12.32926597 H 13.29016294 10.99227549 -15.11184284 N 13.61308003 13.74757923 -11.35258924 C 13.70052370 12.31243908 -13.46538158 H 14.55485461 14.11891307 -11.28628635 H 14.73442507 12.50529366 -13.75347267 16 Lattice="24.55032888 0.0 0.0 0.0 24.55032888 0.0 0.0 0.0 24.55032888" Properties=species:S:1:pos:R:3 dft_energy_ryd=-295.69419282 molecule_idx=1602 crystal_idx=1383 pbc="F F F" O 9.76725579 10.95493237 -13.94145871 O 10.26584160 9.36719312 -12.49746433 N 10.43186367 10.48678054 -13.00578146 H 11.10370774 12.97855165 -13.80065015 C 11.52214747 11.33641132 -12.44575520 H 12.11050657 9.83207548 -11.02484204 C 11.72024986 12.60479586 -12.98620373 O 12.27333887 15.10341657 -13.93421009 C 12.30673551 10.83202362 -11.40573805 C 12.74764011 13.37017985 -12.43994555 N 12.99401220 14.73145611 -12.99717258 C 13.32830662 11.62996670 -10.88412592 O 13.90683164 15.39832150 -12.48536343 C 13.55675914 12.90862069 -11.39857259 H 13.95281818 11.25138550 -10.07629385 H 14.34670981 13.54861387 -11.01114712 9 Lattice="19.99084752 0.0 0.0 0.0 19.99084752 0.0 0.0 0.0 19.99084752" Properties=species:S:1:pos:R:3 dft_energy_ryd=-280.38476135 molecule_idx=1603 crystal_idx=1384 pbc="F F F" S 7.43152892 10.57409668 -12.06181761 C 8.75687629 10.06816711 -11.21756491 N 9.30532075 10.56811718 -10.07670963 S 9.58684541 8.65380628 -11.91439717 C 10.37175307 9.96146120 -9.60822206 H 10.61754164 11.22412005 -8.02551679 S 11.07701889 8.55238287 -10.43736709 N 10.96724682 10.37844579 -8.46476259 H 11.83693414 9.97046872 -8.14470813 16 Lattice="22.21200576 0.0 0.0 0.0 22.21200576 0.0 0.0 0.0 22.21200576" Properties=species:S:1:pos:R:3 dft_energy_ryd=-188.02298429 molecule_idx=1604 crystal_idx=1385 pbc="F F F" O 9.14562013 11.27800348 -11.22371613 H 9.70532903 12.33229436 -9.40837302 H 9.95219154 13.13101015 -12.01361316 C 10.09774246 11.71932747 -10.22336275 C 10.24830669 12.15493303 -11.62522820 H 10.55325058 8.78581014 -10.58011155 O 10.95321131 9.23046360 -13.16106831 N 11.16914664 9.55171942 -10.84397817 C 11.18968811 9.93664295 -12.18619996 C 11.31585214 10.75231081 -10.00853746 C 11.53635665 11.44293463 -12.13739215 H 11.55109814 10.51668172 -8.96586224 H 11.95538779 11.83078818 -13.06900576 C 12.39168871 11.50450755 -10.83771091 H 12.55453972 12.53261497 -10.48650108 H 13.34619325 10.96556041 -10.89494203 29 Lattice="41.38201116 0.0 0.0 0.0 41.38201116 0.0 0.0 0.0 41.38201116" Properties=species:S:1:pos:R:3 dft_energy_ryd=-298.58031495 molecule_idx=1605 crystal_idx=1386 pbc="T T T" H 18.94645484 22.79288700 24.78486143 H 20.80159422 19.57291911 15.03609045 H 19.20482263 22.24045275 22.39035555 H 18.69707168 21.58647018 18.23384931 O 20.39669718 21.90327737 26.73333470 O 18.73090022 21.04256756 15.59462893 C 20.90466915 20.91527262 22.67266298 H 19.42630117 21.51698680 20.42102073 H 21.06997869 21.45683694 27.28001295 C 20.59542597 21.55149389 25.41269419 C 19.53487527 20.97278800 17.89411422 C 19.65028814 20.62887942 16.54092941 C 21.75986135 20.37088831 23.65416728 C 20.31167439 20.90385833 20.22927310 C 20.49173322 20.52786771 18.82902853 H 22.33323794 19.38683026 19.06488489 C 21.61052983 20.67529406 25.00764732 C 20.70952795 19.84054747 16.08689105 C 19.73038799 22.11052893 24.45751527 H 22.28021576 20.23538224 25.75064623 C 21.10126924 20.55346469 21.27256142 C 19.88607290 21.79209102 23.11399735 C 21.56828110 19.73999299 18.37113942 C 21.66281784 19.40901629 17.01683386 H 22.55608915 19.69019689 23.34659005 H 21.97807411 19.92653048 21.08273790 H 18.04924726 21.57994496 16.03778950 O 22.69885662 18.63973535 16.51921551 H 23.29992490 18.42387899 17.25596949 13 Lattice="21.65465232 0.0 0.0 0.0 21.65465232 0.0 0.0 0.0 21.65465232" Properties=species:S:1:pos:R:3 dft_energy_ryd=-251.49744079 molecule_idx=1606 crystal_idx=1387 pbc="F F F" H 8.96571984 11.32487088 -10.55765957 H 9.43114674 12.45831729 -11.85450679 S 9.90237930 10.25175326 -12.52006283 C 9.76367915 11.59154027 -11.26661162 H 10.66026083 10.47675144 -8.92978682 H 10.89629735 12.79185723 -9.90207494 C 11.06116217 11.89854520 -10.52585281 C 11.04700472 9.07315731 -11.93872946 S 11.28733304 7.73117491 -12.87629624 C 11.47875088 10.74955202 -9.61284167 H 11.86395688 12.13246530 -11.24027604 S 12.02430852 9.23490026 -10.50442135 H 12.35496518 11.02207921 -9.00784444 33 Lattice="37.472652000000004 0.0 0.0 0.0 37.472652000000004 0.0 0.0 0.0 37.472652000000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-364.07434194 molecule_idx=1607 crystal_idx=1388 pbc="F F F" H 16.45753778 15.96126997 -20.27844281 H 16.75686795 14.45672022 -19.37807757 H 17.05252539 14.61688747 -17.11393009 C 17.20537520 15.41030864 -19.68617919 C 17.49824549 15.63467832 -17.15545917 C 17.64027907 16.18485535 -18.46977790 O 17.82597164 16.19519762 -16.06651111 O 17.95850153 18.02376615 -22.38415699 H 18.02326693 17.65253993 -20.76377586 H 18.04811589 15.18704185 -20.36013753 C 18.18210495 17.45736883 -18.61636109 H 18.31173166 19.35752019 -14.88975793 N 18.33372164 18.06066427 -19.83800521 H 18.42911142 17.63999717 -16.61618518 C 18.49942233 19.17025080 -22.39668289 H 18.60839338 19.69413134 -23.37113657 N 18.59284282 18.17591080 -17.51419863 C 18.88831604 19.31299048 -19.99767579 C 18.99531913 19.88636067 -21.26057104 H 19.07580687 22.01951917 -20.84113821 C 19.16728648 19.41683922 -17.59851572 C 19.37700194 19.54420343 -15.10076855 N 19.31727542 19.94836267 -18.86146909 C 19.58341458 20.12490340 -16.47572252 C 19.61715893 21.24954714 -21.41427232 H 19.60715000 21.54449188 -22.47198351 H 19.74995972 20.24498432 -14.34226327 H 19.77108821 20.90506579 -18.82947068 H 19.90216791 18.58500423 -14.96535196 C 20.19460516 21.40731351 -16.65105851 O 20.40306523 21.99533608 -17.75519280 H 20.50952807 21.91523201 -15.71395919 H 20.66274651 21.26664231 -21.06771630 34 Lattice="37.874843999999996 0.0 0.0 0.0 37.874843999999996 0.0 0.0 0.0 37.874843999999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-544.28916205 molecule_idx=1608 crystal_idx=1389 pbc="F F F" H 15.01068774 19.48705424 -14.98974350 H 15.03558395 17.72089250 -16.83210377 H 15.46475687 20.70114171 -16.22049535 H 15.58270527 18.90862660 -18.04992921 C 15.85702373 19.98397435 -15.48772227 C 15.91826525 18.19531365 -17.28655340 H 16.44187966 20.52132529 -14.72891117 H 16.45656213 17.36731852 -14.69258213 H 16.51727231 17.40817396 -17.76423566 C 16.70129506 18.89854899 -16.17599132 C 17.28847489 17.90983792 -15.16760618 O 17.56254809 20.75111487 -17.95248040 H 17.86154244 18.43085175 -14.39026903 H 17.93610414 17.17348090 -15.66446507 S 18.11204681 19.84173240 -16.95512101 S 18.56252691 18.30283785 -19.87060154 O 18.87106022 20.30593116 -21.97976737 O 19.00053365 20.30594051 -15.89181954 S 19.30907353 18.30290923 -18.00097792 S 19.75957772 19.84190049 -20.91628928 H 19.93544358 17.17348102 -22.20707228 H 20.00998860 18.43084487 -23.48128461 O 20.30888660 20.75096625 -19.91911585 C 20.58306950 17.90983349 -22.70395315 C 21.17026978 18.89853788 -21.69556694 H 21.35424638 17.40817395 -20.10731998 H 21.41498699 17.36731471 -23.17896199 H 21.42967798 20.52131707 -23.14264646 C 21.95328326 18.19530828 -20.58498275 C 22.01452198 19.98397435 -22.38383524 H 22.28883267 18.90863208 -19.82161252 H 22.40679869 20.70113343 -21.65107723 H 22.83595813 17.72087975 -21.03944645 H 22.86086627 19.48704678 -22.88181033 31 Lattice="35.197779960000005 0.0 0.0 0.0 35.197779960000005 0.0 0.0 0.0 35.197779960000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-418.92637676 molecule_idx=1609 crystal_idx=1390 pbc="F F F" H 14.22001675 19.75368864 -21.07275751 H 14.40035154 16.96053417 -15.16118331 O 14.70984970 19.13531477 -20.48916322 H 14.79141968 16.78190028 -16.89216267 C 15.12277676 16.54263675 -15.87086084 H 15.11204609 15.44729524 -15.75430881 C 15.97054801 19.05555723 -21.02618491 H 16.38134357 18.42838856 -13.81557303 O 16.30501419 19.67000250 -22.03722298 C 16.47560444 17.11411720 -15.60150945 N 16.49292951 17.46731572 -19.18801854 H 16.69682442 15.39549325 -17.61136369 C 16.93979177 17.98129085 -14.62920002 C 16.87960857 18.17616782 -20.26922022 N 17.61943689 16.82841882 -18.80347478 C 17.59667576 16.01960696 -17.59656292 N 17.57374516 16.82858521 -16.38968793 C 18.31350753 18.17653171 -14.92398052 C 18.25321789 17.98086950 -20.56422172 H 18.49644217 15.39558000 -17.58173111 N 18.70034382 17.46736587 -16.00508512 C 18.71756502 17.11379760 -19.59192609 O 18.88800507 19.67095066 -13.15649080 H 18.81170280 18.42788543 -21.37798681 C 19.22259185 19.05590463 -14.16709695 H 20.08128700 15.44711887 -19.43878818 C 20.07039516 16.54245383 -19.32239744 H 20.40167343 16.78182777 -18.30110574 O 20.48363666 19.13458069 -14.70346488 H 20.79292127 16.96036379 -20.03200961 H 20.97345614 19.75318433 -14.11998899 28 Lattice="30.74990688 0.0 0.0 0.0 30.74990688 0.0 0.0 0.0 30.74990688" Properties=species:S:1:pos:R:3 dft_energy_ryd=-240.7566856 molecule_idx=1610 crystal_idx=1391 pbc="F F F" H 12.63292094 14.52996920 -16.60636125 H 13.17440057 15.63374009 -14.43764158 C 13.68856346 14.62408227 -16.31084995 C 13.83598011 14.86089191 -14.84453975 H 13.83730758 16.77579100 -16.60323561 H 14.03358124 15.84162941 -18.09750709 H 14.21403185 13.71862955 -16.64494895 H 14.31179162 15.84388473 -12.48389864 C 14.30336428 15.87544465 -17.03007036 C 14.85965812 14.45381403 -14.06536322 H 14.82156414 17.24682883 -14.64835273 C 15.14495111 15.20850675 -12.81585700 H 15.51699701 14.60005645 -11.97952830 H 15.60401454 12.88632971 -15.37642089 C 15.80753200 15.92294530 -16.89650475 C 15.86156991 13.39170433 -14.43870468 H 15.92105130 12.63238364 -13.64206107 C 15.91823370 17.21752124 -14.68707636 H 16.36002771 15.67586353 -18.97122132 H 16.22114942 14.16201090 -18.07449348 O 16.40070189 17.47903862 -12.00115771 H 16.32352604 18.23725747 -14.58114129 C 16.47510590 16.50493600 -15.87747965 S 16.55310946 16.45228927 -13.09025659 C 16.55877070 15.20898788 -17.99231809 H 16.87027860 13.82155290 -14.54484820 H 17.56899110 16.44913047 -15.90397953 H 17.64265300 15.20660727 -17.81600911 29 Lattice="41.58257796 0.0 0.0 0.0 41.58257796 0.0 0.0 0.0 41.58257796" Properties=species:S:1:pos:R:3 dft_energy_ryd=-350.3817926 molecule_idx=1611 crystal_idx=1392 pbc="F F F" H 15.35298364 21.95300512 -23.52678606 H 16.39197961 19.69302481 -24.67043352 C 16.30675865 21.48631209 -23.30354115 C 16.80945324 20.33497254 -23.90295673 H 17.18546388 22.79370752 -21.71379117 C 17.26426820 21.92365498 -22.35675979 N 18.03495478 20.07196034 -23.34605295 C 18.34224198 21.02662966 -22.38856579 H 18.66812158 19.30473952 -23.56705758 H 19.10227499 22.72551135 -20.44025046 C 19.55692578 20.98342229 -21.60324503 C 19.82737909 21.92915726 -20.60714931 N 20.51906342 18.93984765 -22.64501559 C 20.55731190 19.96665707 -21.75374358 C 20.97775433 21.90159590 -19.79942778 H 21.09193319 22.67804398 -19.04312238 C 21.74904584 19.93789674 -20.91622329 C 21.97727238 20.92697714 -19.90303581 S 21.86486270 18.05759805 -22.41069591 N 22.56802350 18.89088656 -21.20394567 H 22.91022105 22.64902706 -17.65948669 C 23.13173631 20.92268630 -19.03070070 C 23.48371327 21.78726424 -17.98418979 H 24.10990501 19.20935740 -19.79020505 N 24.12949289 19.96240256 -19.10415509 C 24.70338833 21.32822825 -17.43190909 C 25.08247350 20.19470130 -18.14483872 H 25.25111158 21.77004913 -16.60573495 H 25.94530357 19.54610132 -18.04239880 15 Lattice="21.76932996 0.0 0.0 0.0 21.76932996 0.0 0.0 0.0 21.76932996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-237.07973895 molecule_idx=1612 crystal_idx=1393 pbc="F F F" H 8.25986213 11.90287312 -11.02334558 O 8.78202414 11.81546186 -11.84136591 H 10.10291379 10.57047057 -9.82743802 O 10.06128510 8.53996562 -11.05810435 C 10.16756703 11.96453415 -11.51047871 H 10.35292813 12.88996421 -10.93557646 N 10.65002834 9.50815403 -11.55319383 C 10.72448040 10.78439853 -10.70900659 H 10.70478986 12.02989913 -12.46613034 O 11.20313678 9.53491150 -12.65876545 C 12.18694212 11.00858143 -10.30600267 H 12.22901124 11.92537026 -9.68985480 H 12.25888579 9.71710370 -8.81832957 H 12.79000772 11.16107916 -11.21155830 O 12.76747878 9.88857403 -9.63219074 37 Lattice="40.38118812 0.0 0.0 0.0 40.38118812 0.0 0.0 0.0 40.38118812" Properties=species:S:1:pos:R:3 dft_energy_ryd=-469.85860779 molecule_idx=1613 crystal_idx=1394 pbc="F F F" H 16.93829268 18.90349646 -19.27044210 H 17.78889990 20.31634016 -17.50750219 C 18.03064031 19.02453067 -19.28761322 H 18.34268672 19.55282162 -20.19765323 H 18.45871943 23.98375016 -23.34144439 C 18.54860976 19.70558395 -18.00876981 O 18.64042236 17.70143362 -19.25345930 H 18.70473218 22.34960267 -25.20961867 O 18.86172777 18.57719673 -17.14717346 C 18.93176830 23.01736331 -23.16402955 C 19.06286606 22.09625021 -24.21169859 H 19.32735018 23.41806994 -21.07197269 H 19.42868393 16.66003524 -17.63660280 C 19.41335996 22.70423448 -21.89107496 C 19.45072889 17.66812639 -18.07584148 O 19.67426320 21.48138568 -19.25085184 C 19.65684254 20.85270448 -23.97475233 C 19.85261198 20.49587101 -18.20676348 H 19.75857528 20.13012826 -24.78519190 C 20.01899643 21.46079462 -21.65646014 H 20.12447436 20.99913162 -17.26886661 C 20.13200621 20.53153500 -22.69766274 C 20.61035364 21.19691556 -20.28643055 H 20.59566810 19.56488625 -22.50663854 C 20.90060763 18.09612426 -18.43184500 O 20.96626999 19.82326816 -20.14585470 C 21.01453857 19.60672882 -18.71485378 H 21.20048399 17.55365524 -19.34187328 O 21.72674853 22.04849624 -20.00691691 N 21.82747048 17.77852119 -17.30914970 H 21.97286380 19.97486836 -18.31867935 N 22.22375849 16.60698835 -17.25797198 H 22.50014106 22.16160545 -21.96574473 C 22.81886995 21.90463599 -20.94239735 H 23.21442491 20.87618968 -20.92842249 N 22.67525466 15.55813914 -17.10598605 H 23.59243168 22.60573492 -20.60893434 20 Lattice="28.098826560000003 0.0 0.0 0.0 28.098826560000003 0.0 0.0 0.0 28.098826560000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-277.07424594 molecule_idx=1614 crystal_idx=1395 pbc="F F F" O 12.49621148 12.73878611 -12.24679663 O 12.90203703 13.98736613 -16.24623016 C 12.98551407 13.46285354 -15.12739089 C 13.24005237 13.70688228 -12.50539611 H 12.39040876 11.60925434 -15.68117443 H 13.05880154 16.06251186 -15.12795690 N 12.78454746 12.12859630 -14.90113122 C 13.39204212 14.27992983 -13.90072186 H 13.07797772 16.42501230 -13.28646549 C 13.36176525 15.77542178 -14.11673791 H 13.97267860 13.93170814 -10.61742356 N 13.95938625 14.35316411 -11.54129831 H 12.56666236 11.84636677 -13.93920830 N 14.67776285 15.16593728 -13.99354917 H 14.73380246 14.94487364 -11.84409656 O 15.34739026 15.10890529 -15.24916553 H 15.79989784 13.07718453 -15.00594251 C 16.31179402 14.04307598 -15.15268663 H 16.84429361 14.03988030 -16.11047890 H 17.01250919 14.22782467 -14.32168412 17 Lattice="26.10845244 0.0 0.0 0.0 26.10845244 0.0 0.0 0.0 26.10845244" Properties=species:S:1:pos:R:3 dft_energy_ryd=-118.62674095 molecule_idx=1615 crystal_idx=1396 pbc="F F F" H 10.92189465 11.16146696 -14.31853701 H 11.91894929 9.93661948 -13.49263888 C 11.95257848 10.87817625 -14.05573738 H 12.49395623 10.72169002 -14.99834334 H 12.54841754 10.92450812 -11.36377537 C 12.59453918 11.98205021 -13.25500610 C 12.81645205 11.84894397 -11.87584017 H 12.91751587 16.03197569 -14.10490765 N 12.92192737 13.10489548 -13.93336632 C 13.38576557 12.91534731 -11.17818499 C 13.47553574 14.13448503 -13.25666026 H 13.57068580 12.83906487 -10.10539834 C 13.72245317 14.07521206 -11.87459211 C 13.79970930 15.37399108 -14.05294313 H 14.07052719 15.10419515 -15.08147300 H 14.17496318 14.92449695 -11.36211587 H 14.61710716 15.94585914 -13.59345776 46 Lattice="40.710244679999995 0.0 0.0 0.0 40.710244679999995 0.0 0.0 0.0 40.710244679999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.6173576 molecule_idx=1616 crystal_idx=1397 pbc="F F F" H 15.97093345 20.71914006 -19.24277250 H 16.71805492 19.20349868 -19.80842718 C 16.84072303 20.29619638 -19.76461916 H 16.84719273 20.67563984 -20.79487112 H 17.20082837 20.60770579 -17.05237866 H 17.51613752 20.13851963 -23.91772192 H 17.97504404 19.07643602 -17.53165708 H 18.00415847 21.69260219 -23.18984770 C 18.07154878 20.17226537 -17.56226584 C 18.13401467 20.65203089 -19.01868439 H 18.24950032 21.75473801 -19.02099612 C 18.29333807 20.91589271 -23.91425173 H 18.32793394 21.37819091 -24.91214654 H 18.97692336 20.44722118 -17.00554464 H 19.29157523 18.45054713 -24.65721351 H 19.31822012 21.46925054 -21.33303285 H 19.33766525 18.96049370 -19.74152625 C 19.36675847 20.06024672 -19.73563041 N 19.40873546 20.47707228 -21.13498952 C 19.58760688 19.61469624 -22.19532692 O 19.65160697 18.38845887 -22.04894440 C 19.67220166 20.30689263 -23.57952287 C 20.03935450 19.25249969 -24.63276271 H 20.09327233 19.72659140 -25.62316945 H 20.48358709 22.24482818 -22.89147410 N 20.59532849 20.44290331 -19.04382390 H 20.73026229 21.42993302 -18.84343804 C 20.74117050 21.41987613 -23.57309687 H 20.82801544 21.84565329 -24.58355573 H 21.00948557 18.79270114 -24.40332058 O 21.58030506 18.37264772 -19.04643870 C 21.65140970 19.58508476 -18.81606446 H 21.72335349 21.02362753 -23.27831524 H 21.83729483 21.68375157 -16.93669432 H 22.20621051 20.11505944 -16.17288552 C 22.58842393 20.88289083 -16.86059554 H 22.68158014 22.18936379 -19.29753462 C 22.91797266 20.26619355 -18.23665677 C 23.40858510 21.36891720 -19.19917141 H 23.50106828 21.31613814 -16.42469275 H 23.60306191 20.95846555 -20.20044064 H 23.69477996 18.41221989 -17.39007062 C 24.01682424 19.20740484 -18.07394568 H 24.25390173 18.73914748 -19.03778795 H 24.34465739 21.79950365 -18.81398030 H 24.92393340 19.68140243 -17.67225351 24 Lattice="29.3766858 0.0 0.0 0.0 29.3766858 0.0 0.0 0.0 29.3766858" Properties=species:S:1:pos:R:3 dft_energy_ryd=-373.29146929 molecule_idx=1617 crystal_idx=1398 pbc="F F F" O 11.85650391 15.96226797 -16.82866887 H 12.47528586 14.05392711 -14.88961685 C 12.76856389 15.18742802 -16.66822223 H 12.94973473 16.33379025 -14.09166810 C 13.30258563 14.59766296 -15.36940016 O 13.52717048 14.71128977 -17.75845253 H 13.69816989 14.57236063 -12.57564867 C 13.78738035 15.70552223 -14.41423332 H 14.16576558 12.59428266 -15.62868567 C 14.43934421 13.64560716 -15.80584288 C 14.47042787 15.04516362 -13.20095748 H 14.50335024 16.35906245 -14.93377452 C 14.53825540 13.83219119 -17.31460471 O 14.72897688 17.07408225 -11.82285509 C 15.18003893 16.07764584 -12.33469224 H 15.36359064 13.03173047 -13.19510244 O 15.33443094 13.35192369 -18.08537388 C 15.57283933 14.03540863 -13.59395529 C 15.78889201 13.93343712 -15.11739122 H 16.20654785 14.87804226 -15.49519009 H 16.51592680 13.14774369 -15.35036157 O 16.54010063 15.72957494 -12.18975619 C 16.83028433 14.54610337 -12.90209454 O 17.94563759 14.08355587 -12.92325568 17 Lattice="29.64742452 0.0 0.0 0.0 29.64742452 0.0 0.0 0.0 29.64742452" Properties=species:S:1:pos:R:3 dft_energy_ryd=-280.43908872 molecule_idx=1618 crystal_idx=1399 pbc="F F F" H 11.92397782 11.81782025 -14.79722943 O 12.39011257 12.67853002 -14.72441211 O 12.88875509 17.39490305 -14.99408500 C 13.71001720 12.40286717 -14.91594928 N 14.00123797 14.83157831 -14.87339027 C 14.09413689 17.23802722 -14.89362520 O 14.14608575 11.27178107 -15.11664565 C 14.58715387 13.62426138 -14.84682974 H 14.42482636 19.10149476 -14.90613640 C 14.80466226 15.90961101 -14.82500527 O 14.98056316 18.29537392 -14.83802662 C 15.97745732 13.43146860 -14.76901787 C 16.20389437 15.82319008 -14.72541618 H 16.37422492 12.41708509 -14.76441020 C 16.79502041 14.55775058 -14.69671689 H 16.80191172 16.73017488 -14.67202274 H 17.87757058 14.45569078 -14.62268937 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1619 crystal_idx=1399 pbc="F F F" H 4.37259163 5.47697225 -4.89590684 O 4.96924903 4.73078893 -4.70949390 H 5.65815935 4.79223883 -5.39459927 25 Lattice="35.8072596 0.0 0.0 0.0 35.8072596 0.0 0.0 0.0 35.8072596" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.57592723 molecule_idx=1620 crystal_idx=1400 pbc="F F F" H 15.68159152 17.17990952 -13.13327488 H 15.82820641 15.98379934 -15.24836137 C 16.50721402 16.77144405 -15.58115581 N 16.53701460 17.69625615 -13.32081317 H 16.56622197 16.02697582 -17.57331314 H 16.58526857 18.57562882 -12.81307754 C 16.92701937 17.75080694 -14.66314629 C 16.93679282 16.80359356 -16.90559471 H 17.21521159 16.03382632 -19.44251589 C 17.80029108 18.75167964 -15.12556594 C 17.80534230 17.80458650 -17.39216325 C 17.82134691 16.88278972 -19.75605409 H 17.84552554 16.19425260 -21.81125568 H 18.14226719 19.52619107 -14.43630407 C 18.22592240 18.77014213 -16.45129899 C 18.17125642 16.95598095 -21.10339579 C 18.22202345 17.86091176 -18.81739337 H 18.90119834 19.57043412 -16.74983223 C 18.95214023 18.02187833 -21.56434761 C 19.01796766 18.91417585 -19.31537211 O 19.26538207 18.05889770 -22.91211521 H 19.36615814 19.70179390 -18.64970600 C 19.38067697 18.99910824 -20.65927732 H 19.81623330 18.84602097 -23.08093189 H 19.99546715 19.83265602 -21.00747359 33 Lattice="47.60593236 0.0 0.0 0.0 47.60593236 0.0 0.0 0.0 47.60593236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-415.72521525 molecule_idx=1621 crystal_idx=1401 pbc="F F F" H 20.17245928 25.32997305 27.14515507 C 20.99998802 24.66020187 26.92654970 H 21.97968857 27.83147882 22.30750249 H 21.47288897 27.16946030 19.94627601 H 21.30593683 23.39811263 28.77772486 N 21.59139317 24.72760409 25.73244617 C 21.58281842 23.66586654 27.76403940 H 21.87761213 25.36383400 21.68088441 C 22.37980600 26.54944287 19.92164173 C 22.86343502 27.17511657 22.34067078 N 22.56620656 23.76787176 25.78956718 H 22.22238163 25.72574776 19.21153101 C 22.67525073 26.03695522 21.33695857 H 22.96374759 26.78166755 23.35893814 C 22.58697657 23.10977524 27.00552470 H 23.74874523 27.77547268 22.08725003 H 23.20586821 27.17535323 19.55190950 N 23.27571270 24.30348740 23.61769256 C 23.43932420 23.54107984 24.70492733 H 23.30900840 22.32759951 27.19879936 C 24.19974421 24.07268585 22.66014181 N 24.35636357 22.57564263 24.89233676 S 24.17651642 24.97954736 21.17243972 C 25.18770187 22.43462462 23.83719954 H 25.49313592 20.47208754 25.77670056 N 25.19329345 23.15509456 22.71604660 C 26.19244306 20.44771481 24.95107432 N 26.13384959 21.39695956 23.94673170 N 27.08939858 21.20141161 22.98646279 C 27.22855389 19.60363753 24.62471219 H 27.56032549 18.73426239 25.18187730 C 27.75010121 20.12050044 23.40276498 H 28.58132353 19.75172948 22.80752187 18 Lattice="26.26906464 0.0 0.0 0.0 26.26906464 0.0 0.0 0.0 26.26906464" Properties=species:S:1:pos:R:3 dft_energy_ryd=-318.27992874 molecule_idx=1622 crystal_idx=1402 pbc="F F F" H 11.14014475 13.17512920 -12.62295159 S 12.00938027 11.40619089 -11.24612403 H 12.06359832 11.63596694 -14.20850005 C 12.15972400 12.80240845 -12.39804186 H 12.20396442 15.37678756 -12.95460465 H 12.31869499 13.85539501 -15.05352310 C 12.80011957 12.27286102 -13.69749716 O 12.92718924 13.81836107 -11.75335273 C 13.17337280 14.94378864 -12.63554688 C 13.23722744 13.42385528 -14.62064078 C 13.46007838 10.53492162 -11.74999850 H 13.70355557 15.67829546 -12.01691197 H 13.83108481 13.03448123 -15.46008176 C 13.99400856 14.51311618 -13.84879389 S 14.04525818 9.24700344 -10.91751869 H 14.18171805 15.38040684 -14.49896849 S 14.18644246 11.17200713 -13.21435100 H 14.96562151 14.13020731 -13.50377610 18 Lattice="26.26906464 0.0 0.0 0.0 26.26906464 0.0 0.0 0.0 26.26906464" Properties=species:S:1:pos:R:3 dft_energy_ryd=-318.27992874 molecule_idx=1623 crystal_idx=1402 pbc="F F F" H 11.14014475 13.09166894 -12.62295159 S 12.00938027 14.86060725 -11.24612403 H 12.06359832 14.63083120 -14.20850005 C 12.15972400 13.46438969 -12.39804186 H 12.20396442 10.89001058 -12.95460465 H 12.31869499 12.41140313 -15.05352310 C 12.80011957 13.99393712 -13.69749716 O 12.92718924 12.44843707 -11.75335273 C 13.17337280 11.32300950 -12.63554688 C 13.23722744 12.84294286 -14.62064078 C 13.46007838 15.73187652 -11.74999850 H 13.70355557 10.58850268 -12.01691197 H 13.83108481 13.23231691 -15.46008176 C 13.99400856 11.75368196 -13.84879389 S 14.04525818 17.01979470 -10.91751869 H 14.18171805 10.88639130 -14.49896849 S 14.18644246 15.09479101 -13.21435100 H 14.96562151 12.13659083 -13.50377610 40 Lattice="41.574057839999995 0.0 0.0 0.0 41.574057839999995 0.0 0.0 0.0 41.574057839999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-311.80080786 molecule_idx=1624 crystal_idx=1403 pbc="F F F" H 17.05852637 21.63214587 -21.42507664 H 17.48740792 20.90471515 -19.85523589 H 17.61248963 19.94083263 -21.33954236 C 17.75961264 20.94748094 -20.92150818 H 18.82356456 24.49816179 -20.46182302 C 19.18166894 21.37029956 -21.10959599 H 19.24903728 19.61719456 -23.49681535 H 19.19408330 23.62050546 -18.95292693 H 19.37178760 19.28659226 -18.84562581 H 19.26706760 21.20029038 -24.31490120 C 19.58753135 23.89951652 -19.94220138 H 19.63445884 16.89701493 -18.18746322 C 19.83497244 20.53656696 -23.64347662 C 19.95562993 22.68467819 -20.73120091 C 19.98761860 18.61628898 -19.44775288 C 20.10630666 21.18316359 -22.32137768 C 20.13634173 17.27629758 -19.07879806 H 20.47953651 24.52222096 -19.78512459 C 20.46898720 20.53825300 -20.97189730 C 20.62576694 19.11972778 -20.59600151 H 20.76782843 20.25390680 -24.15667270 C 20.85992603 22.50297264 -21.92682955 C 20.92484141 16.41756597 -19.85462671 H 21.03815317 15.37182462 -19.56505772 H 21.08654598 24.06482375 -23.39842445 C 21.24511071 21.82850042 -20.56925642 C 21.41569724 18.24866059 -21.36732825 C 21.56494987 16.90728939 -20.99995578 C 21.69393981 23.47992748 -22.69045984 H 21.91424891 18.63510630 -22.25788469 H 22.17965837 24.17178691 -21.98787644 H 22.18124356 16.24267960 -21.60730721 C 22.42546478 22.16974935 -19.79693689 H 22.48521337 22.96891061 -23.25975841 O 22.84595772 23.32038429 -19.62679036 O 23.04191668 21.05098002 -19.28541570 H 24.04337451 21.98011999 -17.68486460 C 24.25869797 21.32845821 -18.54223226 H 24.62119738 20.34938286 -18.21229031 H 24.99315443 21.82453958 -19.19120264 41 Lattice="50.79748464 0.0 0.0 0.0 50.79748464 0.0 0.0 0.0 50.79748464" Properties=species:S:1:pos:R:3 dft_energy_ryd=-719.36222674 molecule_idx=1625 crystal_idx=1404 pbc="F F F" H 19.85199349 23.15946867 23.32797734 C 20.80111092 23.46965514 23.75193835 O 20.85450251 22.05597685 25.73678103 H 21.27858086 20.97518373 27.41932547 C 21.40028403 23.01575476 24.90387748 C 21.84295349 21.52321230 26.65424932 S 21.75226862 24.69426121 23.00025116 H 21.99459823 23.35865039 27.79435309 H 22.50799138 20.82946633 26.11253102 C 22.64403852 23.65784302 25.17001183 C 22.65901823 22.64334327 27.28082096 H 22.93718497 29.46766500 23.11542927 C 23.00451146 24.61257378 24.21926391 O 23.42348713 23.34628728 26.26806271 S 23.50604847 27.27813387 22.22705716 H 23.39623251 22.24620043 27.98964961 H 23.75388797 29.52390811 21.52462164 C 23.78518397 29.08216924 22.52933059 C 24.22738476 25.37719618 24.15434481 C 24.56543167 26.50442390 23.39471325 H 24.97803607 29.37374216 24.32985685 C 25.09176246 29.44219292 23.24034343 H 25.38288076 30.47152833 22.98518297 S 25.61526212 24.85095505 25.07400150 C 25.92051334 26.93271304 23.58653118 S 26.52119637 28.38288805 22.79151670 C 26.62669638 26.14571243 24.49661763 O 27.74331859 25.23643497 27.17903975 H 27.85321561 24.64848357 29.13358786 C 27.98999499 26.24059085 24.96414205 C 28.43256013 25.28560844 28.45398509 H 28.43208078 26.32496331 28.82401532 C 28.51124108 25.80079852 26.17778780 S 29.28529075 26.88368075 23.98718925 H 29.85468630 23.76022981 27.88294331 C 29.85973348 24.77948110 28.30555364 C 29.91918145 25.99072152 26.30154214 H 30.38135622 24.77804001 29.27096181 C 30.48114936 26.56925611 25.18581197 O 30.62811237 25.65378695 27.43993896 H 31.51932643 26.84110669 25.02914883 12 Lattice="23.5954404 0.0 0.0 0.0 23.5954404 0.0 0.0 0.0 23.5954404" Properties=species:S:1:pos:R:3 dft_energy_ryd=-334.37261899 molecule_idx=1626 crystal_idx=1405 pbc="F F F" O 8.65616183 10.66366071 -11.12366777 N 9.61604607 10.59152116 -11.89787487 O 9.69810822 10.01452304 -12.96914057 H 10.56688538 11.72690184 -10.52219754 N 10.79443172 11.24841738 -11.39544455 O 11.79418122 11.79420255 -13.46134864 C 11.79418789 11.79420012 -12.25224580 N 12.79393798 12.33995542 -11.39544211 H 13.02146664 11.86146439 -10.52219697 O 13.89026831 13.57382960 -12.96913121 N 13.97232442 12.99685813 -11.89786091 O 14.93221068 12.92467602 -11.12365944 20 Lattice="24.910502400000002 0.0 0.0 0.0 24.910502400000002 0.0 0.0 0.0 24.910502400000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-321.97417198 molecule_idx=1627 crystal_idx=1406 pbc="F F F" H 10.49322747 13.53684531 -12.83338415 O 10.56491094 11.50762189 -12.72275322 O 10.77842826 9.09517228 -13.07073500 C 11.27779579 12.79891847 -12.62593345 S 11.39225447 10.16649172 -12.33674213 H 11.55924439 13.06395088 -10.35792153 O 11.56495912 10.08834354 -10.90464747 C 12.04122553 13.03349286 -11.33049896 H 12.24082150 12.67630759 -14.65824604 C 12.47421105 12.84864001 -13.60469035 H 12.52619912 15.04760611 -13.43803853 O 12.82185434 10.44166054 -13.05241301 C 13.15284373 14.17401557 -13.20587999 C 13.24362628 13.89085765 -11.70176641 C 13.39219396 11.80073084 -12.93383879 C 13.40995239 12.38697035 -11.53019971 H 13.68180124 14.59120489 -10.99345477 H 13.95050029 11.93202374 -10.70543695 H 14.13726276 14.30257825 -13.67862355 H 14.38041924 11.70029930 -13.39852780 15 Lattice="21.90316464 0.0 0.0 0.0 21.90316464 0.0 0.0 0.0 21.90316464" Properties=species:S:1:pos:R:3 dft_energy_ryd=-234.07185832 molecule_idx=1628 crystal_idx=1407 pbc="F F F" O 8.98123556 10.62461230 -13.29349853 H 9.37667529 12.28882563 -11.21557627 H 9.83684458 10.20579128 -9.10834388 C 9.78933803 10.57089790 -12.37613946 N 9.92851420 11.44167235 -11.31691625 O 10.52435496 10.89870850 -9.05765937 C 10.89140333 9.49680172 -12.14497916 C 11.00711530 11.12224593 -10.38389400 O 11.13146504 8.51563265 -12.83641694 H 11.55659699 13.13892718 -9.86224553 N 11.53035769 9.89979127 -10.99255036 C 12.04280326 12.23716452 -10.25787091 H 12.32035944 9.40264851 -10.59092536 H 12.48315108 12.45531039 -11.23704492 H 12.83065765 11.93184226 -9.55681162 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1629 crystal_idx=1407 pbc="F F F" H 4.29585437 5.14810378 -5.33796948 O 5.14479515 4.69116385 -5.20363845 H 5.55935049 5.16073238 -4.45839208 26 Lattice="37.09326852 0.0 0.0 0.0 37.09326852 0.0 0.0 0.0 37.09326852" Properties=species:S:1:pos:R:3 dft_energy_ryd=-196.91372526 molecule_idx=1630 crystal_idx=1408 pbc="F F F" H 15.42993979 14.93623324 -19.26599618 H 15.91169627 13.72212244 -18.05912935 C 16.28648366 14.52185850 -18.71306566 H 16.31096253 16.04532700 -17.16787091 H 16.68846918 17.18682132 -19.37484069 H 16.96802823 14.06714079 -19.44772270 C 16.99973526 15.61881059 -17.91581142 C 17.52814748 16.74812501 -18.80773486 H 17.53936696 18.27196922 -17.27210713 H 17.84039383 15.18415039 -17.34999525 H 17.95804078 19.40834740 -19.49026020 H 18.22216709 16.32744149 -19.55651162 C 18.23815345 17.84973516 -18.01400512 H 18.70977640 20.54867255 -17.39316628 C 18.78305819 18.97732858 -18.89607541 H 19.07114799 17.40768367 -17.44151056 C 19.44427168 20.07831290 -18.06840838 H 19.51286809 18.56331222 -19.61225333 H 19.69261482 21.12823439 -19.89638323 N 20.04419314 21.09056878 -18.94279481 H 20.23205017 19.65281250 -17.42789964 C 20.53690448 22.26024139 -18.39280492 O 20.62912036 22.44587814 -17.17063528 N 20.90074628 23.23387034 -19.33334727 H 21.24017781 22.91348229 -20.23739565 H 21.45261213 23.98264565 -18.92340021 26 Lattice="31.85762832 0.0 0.0 0.0 31.85762832 0.0 0.0 0.0 31.85762832" Properties=species:S:1:pos:R:3 dft_energy_ryd=-493.88798276 molecule_idx=1631 crystal_idx=1409 pbc="F F F" S 13.26671513 15.90184035 -15.56582949 N 13.40018776 14.82971869 -14.33046855 N 14.37471583 15.92326169 -16.72768693 S 14.60562233 17.66529687 -14.23538118 S 14.61271263 15.03194439 -13.25490148 H 14.81446162 18.65878975 -17.57821974 N 14.78950629 16.62946923 -12.97590677 H 14.81413668 17.78996683 -19.15011127 H 15.02686654 13.12261503 -15.26038745 C 15.44801641 18.24818147 -18.37272918 N 15.73267438 17.71483176 -15.37866388 S 15.95237988 16.42048083 -16.42344504 C 15.99933483 13.31607093 -14.79286078 N 16.02745576 14.69003855 -14.27199099 H 16.04098531 19.06250447 -18.81456327 H 16.19280052 12.55989632 -14.00772051 N 16.36416510 17.26511811 -17.79360173 H 16.66935260 16.09587679 -19.55311972 H 16.78410828 13.23406566 -15.55983088 C 17.24181522 16.56932515 -18.73624939 C 17.29442635 15.00578645 -13.59827974 H 17.27371974 16.04233512 -13.24232043 H 17.51181572 14.32431412 -12.75334318 H 17.81299471 15.79550638 -18.20561086 H 17.94817414 17.29492823 -19.16731730 H 18.09637167 14.90335217 -14.34497543 24 Lattice="36.77627772 0.0 0.0 0.0 36.77627772 0.0 0.0 0.0 36.77627772" Properties=species:S:1:pos:R:3 dft_energy_ryd=-320.46938909 molecule_idx=1632 crystal_idx=1410 pbc="F F F" H 14.82325239 20.50495867 -20.17821261 H 15.64733633 21.61052315 -22.38764724 N 15.74206318 20.41432595 -20.59950456 C 16.23080076 20.96791018 -21.73488565 N 16.70219421 19.65677265 -19.98338665 H 17.13909834 16.40282502 -17.43534434 N 17.49936714 20.61015982 -21.91517685 H 17.66060865 18.49675592 -18.73988342 C 17.74329145 19.81463604 -20.82057005 H 17.54774098 15.30033792 -15.23791695 C 18.02054616 16.65902308 -16.84498816 C 18.25591156 16.04000282 -15.61281761 N 18.64216404 18.24006298 -18.57793636 C 18.93498618 17.59985445 -17.34186914 N 18.99085072 19.24864518 -20.64718447 C 19.40382736 16.35348015 -14.87633808 C 19.52559349 18.51815898 -19.58270830 H 19.59598635 15.85937627 -13.92397947 H 19.66361552 19.44021738 -21.38667801 C 20.07779205 17.92960547 -16.59822977 C 20.30646763 17.30258915 -15.37206896 H 20.77628196 18.66561509 -16.98815612 H 21.19776862 17.56113625 -14.79920817 S 21.13052548 18.06109796 -19.67337964 29 Lattice="38.41822656 0.0 0.0 0.0 38.41822656 0.0 0.0 0.0 38.41822656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-453.09882279 molecule_idx=1633 crystal_idx=1411 pbc="F F F" H 16.69960672 18.36390648 -17.12211837 O 17.38049561 16.36331218 -22.36494397 N 17.79098034 17.07986690 -23.51820456 C 17.79491752 18.43530057 -17.12006264 N 17.81185463 16.93338332 -21.21654484 H 17.76733430 20.57464079 -17.47530667 H 17.98318781 19.56319240 -18.94699552 O 18.19795434 18.50564012 -15.73854683 H 18.22719826 17.53285098 -17.59119154 C 18.24818559 19.67001768 -17.89053402 C 18.47958939 18.10672780 -23.03381843 C 18.50124774 18.01226034 -21.58734217 H 19.05656437 19.01402272 -24.78578532 N 19.03242160 19.09709006 -23.77612303 N 19.08165234 18.80276951 -20.61587340 C 19.63080928 18.59497878 -15.65635515 H 19.78344215 20.75130611 -15.86868571 H 19.63836183 19.75203274 -23.28766105 N 19.71417395 19.79937339 -17.77335915 H 19.87756358 18.63562942 -14.58760091 N 19.75052442 19.79310162 -21.09354913 H 20.08361836 17.69098413 -16.10763332 C 20.15979559 19.84065689 -16.36879373 C 20.38530349 20.59327551 -18.66731988 C 20.36057839 20.58219945 -20.12722189 N 21.28087453 21.49951751 -18.27970273 H 21.25739184 19.86766608 -16.34780795 N 21.22102627 21.49759673 -20.57241363 O 21.79586984 22.03922385 -19.47102847 31 Lattice="35.90447364 0.0 0.0 0.0 35.90447364 0.0 0.0 0.0 35.90447364" Properties=species:S:1:pos:R:3 dft_energy_ryd=-391.83659415 molecule_idx=1634 crystal_idx=1412 pbc="F F F" H -21.76073331 18.75205542 21.66984586 H -21.31536283 16.43460399 22.52103516 C -20.95202383 18.14699522 21.26134694 C -20.69358092 16.85679215 21.72874433 C -20.11450518 18.62524748 20.24604561 N -19.70402861 16.04002438 21.27733082 N -20.08489898 19.84203957 19.57221462 C -19.07956804 17.77376821 19.78008511 C -18.89442271 16.49091169 20.30507073 C -19.06718231 19.73062010 18.73392805 H -18.51608262 16.55584837 17.14101509 H -18.10171776 15.82537951 19.95325539 H -18.72762084 20.49997381 18.04880996 N -18.42093645 18.50760183 18.79997231 H -17.72287115 20.41268118 15.36765067 O -17.26020286 20.04072185 14.59371980 C -17.45301599 16.83475800 17.17307281 H -16.93242188 14.94305157 17.21839075 H -17.74931629 17.62765439 15.14133224 C -17.22732426 18.06167296 18.09668018 O -16.76797212 19.14112995 17.27838764 O -16.66150122 15.74983133 17.69572339 C -16.91865674 17.31445713 15.78756609 C -15.97250969 19.60211642 15.05294294 H -16.46111268 17.79057192 18.84805705 C -16.07484750 18.55033515 16.14683638 H -15.46696761 19.15234747 14.18692336 H -15.36838607 20.45308320 15.41260898 H -15.53173633 15.95683273 15.69462733 O -16.19764067 16.31384585 15.07187754 H -15.05876917 18.23096392 16.45281944 27 Lattice="29.29582404 0.0 0.0 0.0 29.29582404 0.0 0.0 0.0 29.29582404" Properties=species:S:1:pos:R:3 dft_energy_ryd=-164.55846028 molecule_idx=1635 crystal_idx=1413 pbc="F F F" H 12.03358339 12.18681543 -15.52788830 H 12.06088123 13.90500582 -17.17407870 H 12.14919469 15.06052930 -14.22957120 C 12.74136778 13.00000335 -15.35554555 H 12.74996062 15.43815729 -12.60144395 C 12.75837664 14.03098219 -16.34414146 H 12.76730897 16.68570535 -13.87178991 C 12.90773766 15.61386783 -13.67429952 C 13.68582651 12.80785379 -14.36004834 C 13.72009591 15.02005938 -16.48050132 H 13.78798292 11.80212548 -13.94255722 H 13.84383388 15.47482259 -17.46770171 C 14.36153877 15.24236915 -14.02505902 C 14.68259871 13.76108064 -13.99906719 C 14.70523831 15.33117392 -15.49856607 H 14.95443610 15.89005558 -12.05456742 H 15.00596978 17.17022544 -13.28972841 C 15.22824652 16.11212475 -13.09498449 C 16.02361015 13.32072519 -13.79997526 C 16.05418401 15.54592803 -15.90420308 H 16.15685739 12.31368267 -13.39383480 H 16.20899404 16.01206276 -16.88146200 H 16.30235448 15.96077586 -13.20684507 C 17.14812135 13.97157508 -14.28550683 C 17.16239900 15.01307594 -15.26298429 H 18.11719589 13.52246817 -14.05744527 H 18.14140882 15.26605252 -15.67550710 7 Lattice="17.135548919999998 0.0 0.0 0.0 17.135548919999998 0.0 0.0 0.0 17.135548919999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-126.46304333 molecule_idx=1636 crystal_idx=1414 pbc="F F F" H 7.15584260 8.49320626 -7.48042118 N 7.99081240 8.64815701 -8.03992218 H 8.11762819 6.98698405 -9.42322088 C 8.52909361 7.91537388 -9.04337112 N 8.77517494 9.73857086 -7.82350927 N 9.63253125 8.52348828 -9.46085886 N 9.75257086 9.64787348 -8.68235035 25 Lattice="33.52090392 0.0 0.0 0.0 33.52090392 0.0 0.0 0.0 33.52090392" Properties=species:S:1:pos:R:3 dft_energy_ryd=-243.21703562 molecule_idx=1637 crystal_idx=1415 pbc="F F F" H 12.92877202 16.21479270 -16.78349379 H 13.05068478 19.34865998 -16.92305405 C 14.00985517 16.36804632 -16.78714958 C 14.09156699 19.03038274 -16.90641907 H 14.42365860 14.23846521 -16.65530865 C 14.55251337 17.66718999 -16.85344785 C 14.85041172 15.23934957 -16.71361890 H 15.13889584 20.98151269 -16.96081407 C 15.19867084 19.89483035 -16.93066736 C 15.97246712 17.76357109 -16.85143784 C 16.26174159 15.37647345 -16.70819760 C 16.41110002 19.11696776 -16.89838264 C 16.81260530 16.68751039 -16.78342757 N 17.12226341 14.31300159 -16.61753423 C 17.80572444 19.32471431 -16.88831373 H 18.22467327 20.33216212 -16.92201596 C 18.22021298 16.90133072 -16.76361049 N 18.41631843 14.63267327 -16.60648934 C 18.69711133 18.23512559 -16.82309270 H 18.77500638 12.62692801 -16.13042847 N 19.04179510 15.80805800 -16.67302119 C 19.32948518 13.47599393 -16.53826052 H 19.68950554 13.24401520 -17.54908082 H 19.77263275 18.40919787 -16.80639279 H 20.17770029 13.74441973 -15.90171328 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1638 crystal_idx=1416 pbc="F F F" O 4.81832936 4.83305640 -4.68864870 H 4.91784801 5.78186546 -4.88203120 H 5.26382262 4.38507815 -5.42932011 22 Lattice="35.8895502 0.0 0.0 0.0 35.8895502 0.0 0.0 0.0 35.8895502" Properties=species:S:1:pos:R:3 dft_energy_ryd=-215.8340923 molecule_idx=1639 crystal_idx=1416 pbc="F F F" H 13.31551697 17.24988807 -19.39336444 H 14.14254527 17.31402165 -20.96783736 C 14.25925064 17.02041182 -19.91287545 H 14.42559711 15.93775594 -19.86934716 H 14.88583631 19.75574398 -19.50303163 C 15.42662613 17.69785626 -19.27350492 N 15.54486285 19.06559880 -19.15769098 N 16.47874435 17.09089053 -18.73824040 C 16.74116417 19.33965368 -18.51057647 H 17.07370977 20.34715603 -18.29441405 C 17.30687576 18.10334117 -18.25916330 C 18.57287555 17.80856238 -17.61393546 H 18.86128361 15.57711645 -17.74567929 C 19.17060131 16.57265315 -17.45345983 N 19.37443820 18.80497388 -17.06241635 N 20.36037351 16.82910753 -16.78972058 C 20.44391823 18.18736013 -16.57506841 H 21.04650489 16.13366382 -16.51524322 H 21.33335082 19.87830312 -15.67050881 C 21.60686124 18.84362462 -15.90707207 H 21.88801231 18.33024404 -14.97526760 H 22.49223140 18.86325323 -16.56276259 23 Lattice="31.57593516 0.0 0.0 0.0 31.57593516 0.0 0.0 0.0 31.57593516" Properties=species:S:1:pos:R:3 dft_energy_ryd=-449.21223136 molecule_idx=1640 crystal_idx=1417 pbc="F F F" N 12.75730063 14.87498274 -19.08606949 N 13.37569730 15.67960881 -18.27074856 N 13.20926104 13.58579207 -18.96048207 N 14.26826310 14.90464243 -17.57444766 C 14.14377351 13.62483134 -18.02140231 H 14.99023431 13.70341271 -15.28051359 H 14.74780777 12.79571576 -17.66987301 C 15.11291986 15.44502634 -16.56868138 C 15.40955596 14.69525381 -15.43407271 H 15.41658098 17.32953693 -17.59031510 C 15.63972282 16.72919809 -16.71124233 O 16.05507457 13.16533424 -13.34543906 C 16.24580390 15.20896648 -14.44671873 C 16.45885401 17.26256700 -15.72174256 N 16.51986909 14.31494591 -13.31444434 O 16.57044588 19.21955563 -16.98120952 C 16.81206528 16.53289297 -14.52783708 N 16.96101087 18.62554417 -15.96821258 O 17.21786637 14.74658971 -12.36313567 O 17.76889421 19.12698360 -15.14635910 N 17.60011450 17.04374603 -13.57102962 H 17.78097576 16.45137607 -12.75832152 H 17.98244261 17.97803136 -13.73223618 33 Lattice="43.4528766 0.0 0.0 0.0 43.4528766 0.0 0.0 0.0 43.4528766" Properties=species:S:1:pos:R:3 dft_energy_ryd=-441.36571206 molecule_idx=1641 crystal_idx=1418 pbc="F F F" H 16.86072914 19.84648092 -19.59761509 H 17.14041782 21.59342502 -17.84214187 C 17.79302595 20.40716932 -19.52697460 C 17.94996433 21.38570644 -18.54172744 H 18.69276729 19.37935877 -21.19546064 C 18.83124462 20.14170254 -20.42978907 C 19.15324196 22.09800807 -18.45784431 H 19.28487301 22.86286406 -17.69221075 C 20.03937087 20.84670842 -20.35002639 H 20.10909000 19.73790430 -22.98576928 C 20.18907719 21.82550462 -19.35290845 H 20.76815366 18.52952064 -21.84834739 H 20.82807885 22.57175719 -22.11868561 C 20.96499982 19.49016186 -22.34254994 O 20.88199886 24.21968012 -22.98449943 H 21.12910476 22.37626460 -19.28310277 C 21.20332186 20.58555754 -21.29643409 N 21.54666781 21.85748165 -21.96450342 H 21.86205607 19.38422873 -22.96446972 N 22.01233042 24.35014938 -23.52330626 H 22.08520331 20.30091821 -20.70233695 O 22.30489303 25.29395243 -24.27223401 C 22.75473432 22.13744650 -22.48194209 C 23.02647910 23.33241740 -23.24771571 N 23.75021729 21.22211493 -22.26368998 C 24.29332651 23.53359521 -23.77963967 H 24.50550571 24.41734519 -24.37746294 C 24.96216745 21.44945142 -22.75607198 C 25.27542077 22.58328991 -23.52846214 H 25.73855946 20.71153943 -22.54689805 N 26.62702042 22.75913742 -24.06817575 O 26.83240746 23.73649622 -24.80922395 O 27.48426267 21.91337326 -23.74849218 21 Lattice="33.149088 0.0 0.0 0.0 33.149088 0.0 0.0 0.0 33.149088" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.2824146 molecule_idx=1642 crystal_idx=1419 pbc="F F F" H 14.44490460 18.58506352 -18.21072246 S 14.89794568 17.11371343 -15.80390172 H 15.01626923 18.13130397 -20.59281597 C 15.02170651 17.69941820 -18.48011635 C 15.35069127 17.44525549 -19.81440080 C 15.42944573 16.81333415 -17.47054629 C 16.12728947 16.32763693 -20.14246552 C 16.21391321 15.69009335 -17.79825206 H 16.19933248 18.38636662 -13.56096647 C 16.36307265 16.70174708 -14.90286372 H 16.39710916 16.13156110 -21.18019305 C 16.57739794 15.46800320 -19.13680406 S 16.74359388 14.50827995 -16.58577269 C 16.75518215 17.48088228 -13.80737992 C 17.13744239 15.55851759 -15.20676058 H 17.20583208 14.61128984 -19.38330993 C 17.84691010 17.07170161 -13.03712094 H 18.17202409 17.65407354 -12.17620496 N 18.19426323 15.16683321 -14.47966315 C 18.52325815 15.90394233 -13.40147801 H 19.37294727 15.54151394 -12.81879254 21 Lattice="33.149088 0.0 0.0 0.0 33.149088 0.0 0.0 0.0 33.149088" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.2824146 molecule_idx=1643 crystal_idx=1419 pbc="F F F" H 14.44490460 14.55689184 -18.21072246 S 14.89794568 16.02824193 -15.80390172 H 15.01626923 15.01065139 -20.59281597 C 15.02170651 15.44253716 -18.48011635 C 15.35069127 15.69669987 -19.81440080 C 15.42944573 16.32862121 -17.47054629 C 16.12728947 16.81431843 -20.14246552 H 16.19933248 14.75558874 -13.56096647 C 16.21391321 17.45186201 -17.79825206 C 16.36307265 16.44020828 -14.90286372 H 16.39710916 17.01039426 -21.18019305 C 16.57739794 17.67395216 -19.13680406 S 16.74359388 18.63367541 -16.58577269 C 16.75518215 15.66107308 -13.80737992 C 17.13744239 17.58343777 -15.20676058 H 17.20583208 18.53066552 -19.38330993 C 17.84691010 16.07025375 -13.03712094 H 18.17202409 15.48788182 -12.17620496 N 18.19426323 17.97512215 -14.47966315 C 18.52325815 17.23801303 -13.40147801 H 19.37294727 17.60044142 -12.81879254 15 Lattice="25.65090612 0.0 0.0 0.0 25.65090612 0.0 0.0 0.0 25.65090612" Properties=species:S:1:pos:R:3 dft_energy_ryd=-210.64976347 molecule_idx=1644 crystal_idx=1420 pbc="F F F" H 10.26015425 11.44639087 -11.32969353 H 10.91973802 13.42377540 -15.41681406 N 11.26129008 11.41134954 -11.17309938 N 11.49648345 12.56211686 -13.17037652 H 11.60571089 11.25361710 -10.23256722 N 11.83514056 13.74703910 -15.12704046 C 12.06004706 12.13259872 -12.01983720 C 12.35092454 13.24798140 -13.96339932 H 12.47985072 14.11495232 -15.81600490 N 13.33907500 12.32379870 -11.62774039 N 13.65221991 13.51285318 -13.70821209 C 14.07668300 13.01771797 -12.52340561 N 15.39075765 13.22152408 -12.20422140 H 15.68324142 13.01572344 -11.25615302 H 15.91237743 13.89225535 -12.75512879 4 Lattice="10.002991320000001 0.0 0.0 0.0 10.002991320000001 0.0 0.0 0.0 10.002991320000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-85.47958078 molecule_idx=1645 crystal_idx=1420 pbc="F F F" O 4.46109790 5.52530920 -4.77606965 H 4.77382233 5.40189101 -3.85523173 O 5.03853863 4.32772293 -5.40436206 H 5.72654115 4.74507686 -5.96433653 27 Lattice="31.04414208 0.0 0.0 0.0 31.04414208 0.0 0.0 0.0 31.04414208" Properties=species:S:1:pos:R:3 dft_energy_ryd=-346.20752553 molecule_idx=1646 crystal_idx=1421 pbc="F F F" N 11.66372728 13.41804330 -16.77456561 N 12.29385155 14.38190929 -16.82415070 H 12.80915676 14.84570104 -14.10913311 N 12.83421343 15.48638588 -16.97450122 H 13.72678531 16.73481491 -14.68139231 O 13.74889609 14.67283743 -14.28885471 C 14.23376580 15.63410661 -16.49437698 C 14.28409148 15.82861227 -14.96584901 H 14.58809499 16.55929701 -16.96747647 H 14.76248368 13.53575421 -16.46604452 C 15.14417786 14.46915012 -16.90280237 O 15.20443593 17.32386282 -12.54687036 H 15.17373241 14.37082013 -17.99571812 H 15.67261378 18.11412768 -12.87114769 H 15.46742901 15.30043583 -12.53955667 C 15.74938745 16.02630512 -14.55071570 C 15.91363686 16.16892666 -13.03772681 H 16.10835189 16.94823433 -15.04843978 O 16.58213998 14.91526968 -14.95561312 C 16.56357468 14.68981934 -16.37389693 H 16.98796183 16.21112055 -12.79322927 O 17.12518415 15.78314809 -17.09790053 H 17.19096893 13.79047754 -16.50431941 C 18.53784899 15.92943128 -16.85956130 H 18.74856077 16.09903156 -15.79149698 H 18.86560158 16.79483953 -17.44726066 H 19.07947852 15.02768883 -17.19755059 26 Lattice="31.276566719999998 0.0 0.0 0.0 31.276566719999998 0.0 0.0 0.0 31.276566719999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-385.41697052 molecule_idx=1647 crystal_idx=1422 pbc="F F F" H 11.91320032 -16.03216695 13.93339568 O 12.32995139 -15.26953948 14.37494274 H 12.64727199 -16.55577316 16.02938198 H 13.40480014 -14.93137888 16.08812492 C 13.16820615 -15.78585245 15.44221748 H 14.23640432 -17.26258429 14.26785972 C 14.46120464 -16.34436062 14.84467756 H 15.66616900 -18.18824296 17.16450198 O 14.94201941 -17.79640708 16.63514067 O 15.07575439 -15.36799998 13.98347921 H 14.33163366 -14.90992584 13.54048311 C 15.49489204 -16.72277265 15.92023321 H 15.90813780 -13.41587024 15.35952958 O 15.71660423 -15.60840265 16.83962978 C 16.69429413 -13.44209492 16.13031471 C 16.87859143 -17.02034956 15.30027700 C 16.93114177 -14.89198365 16.53746689 H 16.82673398 -17.36766460 14.25912128 H 17.63917977 -13.05181720 15.71083120 O 16.30646438 -12.71606364 17.31420013 C 17.63370310 -15.69373881 15.44614602 H 16.05851935 -11.81535911 17.04099287 H 17.56760354 -14.89330924 17.44236268 O 17.53585019 -17.97817132 16.16130531 O 18.65809592 -15.38526786 14.85379051 H 18.46509968 -18.04442966 15.87112053 23 Lattice="25.586978759999997 0.0 0.0 0.0 25.586978759999997 0.0 0.0 0.0 25.586978759999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-321.03323743 molecule_idx=1648 crystal_idx=1423 pbc="F F F" O 10.26069634 13.14312533 -10.82620651 N 10.52234305 12.35432038 -11.73860217 O 10.66726391 14.48727971 -14.40887389 H 11.29451144 10.97984597 -13.57498543 N 11.54380400 14.79642543 -13.59820938 N 11.83016002 12.00084510 -11.84758216 H 11.94073260 12.73510362 -15.07787194 C 12.20075672 11.13644555 -12.97569740 H 12.49150750 13.41772040 -10.47382895 H 12.56577083 10.17136856 -12.58633586 N 12.70277041 14.08859360 -13.69186891 C 12.89117741 12.89674257 -14.55199290 C 12.93360727 12.60169648 -11.06062738 N 13.28245403 11.70683383 -13.78568829 H 13.34172759 11.83777270 -10.38032056 H 13.31424640 15.09023952 -11.97800320 H 13.68871240 13.11143950 -15.28014145 C 13.70813824 14.31457722 -12.64691302 N 14.02894622 13.08843912 -11.90726571 C 14.40480385 12.04397051 -12.88362424 H 14.64265475 14.66380308 -13.11538604 H 14.70445462 11.13682348 -12.33987204 H 15.25094563 12.40877349 -13.48228765 10 Lattice="16.369373160000002 0.0 0.0 0.0 16.369373160000002 0.0 0.0 0.0 16.369373160000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-82.94292277 molecule_idx=1649 crystal_idx=1424 pbc="F F F" H 6.80605036 8.63623638 -9.14857849 H 7.29150916 8.25618986 -6.62438353 C 7.84006518 8.37471671 -9.41913460 H 7.85920971 7.77159518 -10.33400946 H 8.37308291 9.32303707 -9.59615710 C 8.35772275 8.24713328 -6.89878501 C 8.52055363 7.63509060 -8.27946224 H 8.92858665 7.68349644 -6.15301525 H 8.68564324 9.29766625 -6.91220175 O 9.17063411 6.60789592 -8.46733029 24 Lattice="28.37819124 0.0 0.0 0.0 28.37819124 0.0 0.0 0.0 28.37819124" Properties=species:S:1:pos:R:3 dft_energy_ryd=-191.1679594 molecule_idx=1650 crystal_idx=1425 pbc="F F F" H 11.45599916 13.27349398 -14.66910223 H 11.47775469 15.64493883 -14.28040803 H 12.23310049 14.86758479 -12.88409162 C 12.37635763 15.09957710 -13.95145177 C 12.42838984 13.77928452 -14.75117698 H 12.57332278 14.02991455 -15.81578966 N 13.19572379 11.64782524 -13.70147364 H 13.30665243 17.02538011 -13.76367026 C 13.48670560 12.80331222 -14.33736695 C 13.60109707 16.02159484 -14.10310896 H 13.84460199 16.12551012 -15.17462269 N 14.39556376 11.07535751 -13.55305982 H 14.49557630 10.15677689 -13.13394301 H 14.56325025 14.76476657 -12.61458935 C 14.85444805 15.56715285 -13.31075364 C 14.88520866 12.85837526 -14.55002682 H 15.07317010 14.39460972 -15.99173975 H 15.21693494 16.39507774 -12.68395243 N 15.44805141 11.74235427 -14.04202712 C 15.67089624 13.96261593 -15.17366468 C 16.03463180 15.07815711 -14.16680377 H 16.46533802 15.92264885 -14.72870744 H 16.58890198 13.55383126 -15.61664458 H 16.82242722 14.70396394 -13.49592901 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1651 crystal_idx=1425 pbc="F F F" H 4.24709062 4.77189863 -5.11464831 O 4.97715355 5.39233648 -4.94199873 H 5.77575584 4.83576490 -4.94335297 14 Lattice="22.033559519999997 0.0 0.0 0.0 22.033559519999997 0.0 0.0 0.0 22.033559519999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-240.74625561 molecule_idx=1652 crystal_idx=1426 pbc="F F F" H 8.17733176 10.44395376 -11.01440969 H 8.43627182 12.77277430 -11.01440859 N 9.13250944 10.80508697 -11.01440937 C 9.33995798 12.16122728 -11.01440878 S 9.74839894 8.20332381 -11.01441379 C 10.14005575 9.81459644 -11.01441065 N 10.51829482 12.74339621 -11.01440862 C 11.43576368 10.42243238 -11.01440947 C 11.53858757 11.83158108 -11.01440882 C 12.77654303 9.95804167 -11.01440951 N 12.86990370 12.10860631 -11.01440863 H 13.13668702 8.93394834 -11.01440981 H 13.31053121 13.02298227 -11.01440845 N 13.64089640 10.97978235 -11.01440897 17 Lattice="23.830828559999997 0.0 0.0 0.0 23.830828559999997 0.0 0.0 0.0 23.830828559999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-206.2494788 molecule_idx=1653 crystal_idx=1427 pbc="F F F" O 9.34347162 11.39333348 -13.87438222 C 10.32015213 11.41203152 -13.13031262 H 10.51352993 9.34784393 -12.60548297 H 10.78779275 13.42647038 -12.94262300 N 10.89194519 10.28321647 -12.48458170 H 10.93957537 12.59638710 -10.01677310 N 11.09271037 12.48048407 -12.74183561 C 11.94215982 10.60864344 -11.64841653 C 11.93882143 12.81347661 -10.41571389 H 12.04936715 13.90247077 -10.51736259 C 12.14474353 12.13756856 -11.77804362 O 12.60032341 9.84659465 -10.94684412 H 12.69541030 12.44542640 -9.71029383 C 13.55400976 12.40665457 -12.32761795 H 13.67757594 11.93632872 -13.31170484 H 13.72407701 13.48819493 -12.42332802 H 14.29489666 11.98543672 -11.63524561 31 Lattice="35.82588744 0.0 0.0 0.0 35.82588744 0.0 0.0 0.0 35.82588744" Properties=species:S:1:pos:R:3 dft_energy_ryd=-480.42647812 molecule_idx=1654 crystal_idx=1428 pbc="F F F" O 14.91784239 18.28829737 -17.05592297 H 15.19939566 17.61378275 -14.64077132 O 15.64068238 17.53250535 -20.19118529 H 15.32542600 15.65327189 -16.32423528 O 15.40794062 20.01563357 -20.46537089 H 16.28157863 16.79927188 -13.47693783 C 16.11016009 18.34215829 -17.30969369 C 16.24742919 17.44428537 -14.36511737 S 16.18494246 18.86974609 -20.06811419 H 16.29496187 14.74891295 -15.12780564 C 16.34485489 15.45626356 -15.96683634 N 16.71261987 19.12809403 -18.33542265 H 16.70808389 18.40895250 -14.11268018 C 17.00727679 16.75796867 -15.50447326 H 16.92773481 14.99313281 -16.77395384 N 17.16601807 17.68219748 -16.65389590 N 17.72029475 18.97049854 -20.63020737 H 18.03983127 16.54980434 -15.18852051 N 18.10486114 18.82515167 -18.32945047 C 18.36993565 17.83081469 -17.33153782 C 18.60278880 18.82369285 -19.65826391 O 19.44246326 17.27989461 -17.11358690 H 19.66002508 17.98827661 -21.82996099 N 19.92614742 18.70820865 -19.86865786 C 20.40825596 18.52914078 -21.24159110 H 20.47678161 19.43314048 -17.95829282 H 20.60171509 19.50341284 -21.71873226 C 20.94441095 19.06922633 -18.87640375 H 21.34111332 17.95166463 -21.20117227 H 21.55994679 18.19454451 -18.63073897 H 21.57806850 19.86164117 -19.30405339 31 Lattice="35.82588744 0.0 0.0 0.0 35.82588744 0.0 0.0 0.0 35.82588744" Properties=species:S:1:pos:R:3 dft_energy_ryd=-480.42647812 molecule_idx=1655 crystal_idx=1428 pbc="F F F" O 14.91784239 17.53451471 18.76688910 H 15.19939566 18.20902933 21.18204075 O 15.64068238 18.29030673 15.63162678 H 15.32542600 20.16954019 19.49857679 O 15.40794062 15.80717851 15.35744118 H 16.28157863 19.02354020 22.34587424 C 16.11016009 17.48065379 18.51311838 C 16.24742919 18.37852671 21.45769470 S 16.18494246 16.95306599 15.75469788 H 16.29496187 21.07389913 20.69500643 C 16.34485489 20.36654852 19.85597573 N 16.71261987 16.69471805 17.48738942 H 16.70808389 17.41385958 21.71013189 C 17.00727679 19.06484341 20.31833881 H 16.92773481 20.82967927 19.04885823 N 17.16601807 18.14061460 19.16891617 N 17.72029475 16.85231354 15.19260470 H 18.03983127 19.27300774 20.63429156 N 18.10486114 16.99766041 17.49336160 C 18.36993565 17.99199739 18.49127425 C 18.60278880 16.99911923 16.16454816 O 19.44246326 18.54291747 18.70922517 H 19.66002508 17.83453547 13.99285108 N 19.92614742 17.11460343 15.95415421 C 20.40825596 17.29367130 14.58122097 H 20.47678161 16.38967160 17.86451925 H 20.60171509 16.31939924 14.10407981 C 20.94441095 16.75358575 16.94640832 H 21.34111332 17.87114745 14.62163980 H 21.55994679 17.62826757 17.19207310 H 21.57806850 15.96117091 16.51875868 27 Lattice="41.0349618 0.0 0.0 0.0 41.0349618 0.0 0.0 0.0 41.0349618" Properties=species:S:1:pos:R:3 dft_energy_ryd=-280.19725517 molecule_idx=1656 crystal_idx=1429 pbc="F F F" H 16.56227807 22.29640281 -24.29543253 H 17.08306308 22.56161801 -21.87963727 C 17.41148241 21.76749655 -23.86252261 C 17.70337636 21.91651161 -22.50520034 H 17.98367061 20.82530468 -25.72296016 C 18.20949481 20.94393049 -24.66334481 H 18.41408837 22.14782354 -19.96631232 C 18.79521730 21.24013323 -21.92438187 C 19.05462799 21.42739191 -20.50224054 C 19.30198339 20.26985896 -24.09689843 H 19.61166543 21.74993385 -18.05954274 C 19.59537603 20.41315939 -22.74268619 H 19.92862406 19.63210818 -24.72100865 N 19.99683584 20.78884842 -19.87365813 N 20.16993831 21.04964621 -18.55915813 H 20.44639373 19.89648608 -22.30047552 C 21.18171809 20.44689795 -17.81564881 S 21.40373826 20.91454495 -16.22350632 H 21.65137797 19.40497606 -19.47839124 N 21.88984684 19.51292888 -18.49242372 H 22.92074438 18.70073034 -16.88925865 C 23.08135709 18.85211266 -17.96474845 H 23.15064599 17.86650001 -18.44630088 H 24.26082853 20.64379818 -17.69551731 C 24.35566251 19.67136960 -18.19639641 H 24.53408994 19.83780473 -19.26839115 H 25.22659438 19.14640232 -17.77867636 27 Lattice="41.0349618 0.0 0.0 0.0 41.0349618 0.0 0.0 0.0 41.0349618" Properties=species:S:1:pos:R:3 dft_energy_ryd=-280.19725517 molecule_idx=1657 crystal_idx=1429 pbc="F F F" H 16.56227807 18.73505790 16.73602818 H 17.08306308 18.46984270 19.15182344 C 17.41148241 19.26396416 17.16893810 C 17.70337636 19.11494910 18.52626037 H 17.98367061 20.20615603 15.30850055 C 18.20949481 20.08753022 16.36811590 H 18.41408837 18.88363717 21.06514839 C 18.79521730 19.79132748 19.10707884 C 19.05462799 19.60406880 20.52922017 C 19.30198339 20.76160175 16.93456228 H 19.61166543 19.28152686 22.97191797 C 19.59537603 20.61830132 18.28877452 H 19.92862406 21.39935253 16.31045206 N 19.99683584 20.24261229 21.15780258 N 20.16993831 19.98181450 22.47230258 H 20.44639373 21.13497463 18.73098519 C 21.18171809 20.58456276 23.21581190 S 21.40373826 20.11691576 24.80795439 H 21.65137797 21.62648465 21.55306947 N 21.88984684 21.51853183 22.53903699 H 22.92074438 22.33073037 24.14220206 C 23.08135709 22.17934805 23.06671226 H 23.15064599 23.16496070 22.58515983 H 24.26082853 20.38766253 23.33594340 C 24.35566251 21.36009111 22.83506430 H 24.53408994 21.19365598 21.76306956 H 25.22659438 21.88505839 23.25278435 19 Lattice="23.45895972 0.0 0.0 0.0 23.45895972 0.0 0.0 0.0 23.45895972" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.52930869 molecule_idx=1658 crystal_idx=1430 pbc="F F F" H 9.65755405 11.60559257 -13.22045723 H 9.44909465 10.19371751 -11.20834127 H 9.76667931 12.93746481 -12.05485555 C 10.21794581 11.97498525 -12.35237086 C 10.17687446 11.00614791 -11.19658609 C 11.03861448 11.15493359 -10.17945444 H 11.03581693 10.46932753 -9.33141626 H 11.52517793 13.24080354 -9.97535619 C 11.68332883 12.24870562 -12.78492358 O 11.75998531 10.51893054 -14.54374686 H 11.69991504 13.10867144 -13.47083940 C 12.03356800 12.28880860 -10.20722942 C 12.22718239 11.05667905 -13.56679252 C 12.67217394 12.42990723 -11.61648769 H 12.83189457 12.15587300 -9.46566900 H 13.20127197 13.39204962 -11.67226650 O 13.42798023 10.60001636 -12.98888414 C 13.72276393 11.34580237 -11.83021006 O 14.69393368 11.09333906 -11.15586840 26 Lattice="31.6371636 0.0 0.0 0.0 31.6371636 0.0 0.0 0.0 31.6371636" Properties=species:S:1:pos:R:3 dft_energy_ryd=-348.75037002 molecule_idx=1659 crystal_idx=1431 pbc="F F F" H 12.34578370 17.35563926 -16.04890380 H 12.51831849 15.30924660 -14.43987398 C 13.41319968 17.19847726 -16.17073383 C 13.60858424 15.18622462 -14.63812135 H 14.09307749 18.80038732 -17.58419374 C 14.13804338 16.18027824 -15.53761724 O 14.24931197 14.26055112 -14.11209526 C 14.31028133 17.93773944 -16.96135682 N 15.47105314 16.30025649 -15.93495632 H 15.56727280 13.64401676 -16.15990953 C 15.57803707 17.37157146 -16.79735768 O 16.59315347 16.28358797 -13.16929065 C 16.58931733 15.46593428 -15.51501563 C 16.58981684 14.00287342 -15.98870576 H 16.70715307 18.68648843 -18.02232619 C 16.75647838 15.38403036 -13.98073048 C 16.86902075 17.76603550 -17.43838908 H 16.75488774 16.48467578 -18.93288350 H 17.18824368 13.84133428 -16.89270866 N 17.23517244 14.10299166 -13.72162098 C 17.15741149 13.21901914 -14.80662209 O 17.42904193 16.71172589 -18.26505758 H 17.45137744 13.78355577 -12.77858750 H 17.50031157 15.95139891 -15.88812885 H 17.64608406 17.97837169 -16.68888139 O 17.48715136 12.04117326 -14.77351676 42 Lattice="52.84384812 0.0 0.0 0.0 52.84384812 0.0 0.0 0.0 52.84384812" Properties=species:S:1:pos:R:3 dft_energy_ryd=-466.41121201 molecule_idx=1660 crystal_idx=1432 pbc="F F F" H 24.19415878 23.83903610 28.81756175 H 24.52565651 21.61735473 29.92586702 H 24.59335430 29.57673089 27.43171898 H 24.65390913 31.73373314 28.69397827 H 24.70238164 25.70775608 23.17063588 H 24.92499169 25.90173215 20.68946606 C 25.08233482 23.63776533 29.41408653 C 25.27992316 22.39766445 30.03116278 C 25.39953691 30.28995998 27.27942566 C 25.44852236 31.49545554 27.98647099 C 25.54449821 25.25716612 22.64945969 C 25.68258444 25.36786388 21.26373072 O 25.88837615 25.92258885 29.03867178 C 26.05190087 26.12163222 27.70442300 C 26.06332548 24.61663685 29.56178314 N 26.10134264 27.42533968 27.36782493 N 26.14751541 25.06773271 26.88809926 C 26.28607025 27.61179244 26.05729140 C 26.30637676 25.42425933 25.59911920 O 26.40668343 24.35981482 24.76000041 C 26.42732143 30.00594181 26.37902530 O 26.41770449 28.86428363 25.54849242 C 26.43759073 22.15218651 30.78005461 N 26.38727866 26.66343017 25.10775262 C 26.50258827 32.39593444 27.79090665 C 26.52942100 24.57832241 23.36770784 H 26.52722023 33.33249676 28.34748050 H 26.58039716 21.18440357 31.26024108 C 26.78423736 24.79956959 20.61175574 H 26.88008088 24.88792675 19.52979536 C 27.22173845 24.39434371 30.30334139 C 27.40808098 23.15067247 30.91515023 C 27.48159590 30.89350954 26.16131198 C 27.51750573 32.09502370 26.87573849 C 27.63227437 24.00251575 22.73974069 C 27.75590148 24.11596446 21.34988566 H 27.95684885 25.19249143 30.39595441 H 28.25207741 30.63681204 25.43525113 H 28.31240511 22.96778841 31.49620320 H 28.33907235 32.79339591 26.71333800 H 28.37487113 23.47560038 23.33715707 H 28.61551646 23.67054279 20.84810974 23 Lattice="35.410042080000004 0.0 0.0 0.0 35.410042080000004 0.0 0.0 0.0 35.410042080000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-351.82009786 molecule_idx=1661 crystal_idx=1433 pbc="F F F" H 14.25096415 17.14045739 -16.02610543 H 14.48839388 14.62804399 -15.87475787 O 15.11812668 19.51280662 -16.72505782 C 15.22670913 17.15608803 -16.50919686 C 15.50622741 14.62582087 -16.28035931 H 15.55730255 13.94330894 -17.14075627 C 15.74656714 18.46279706 -16.92527527 C 15.90825451 16.00205170 -16.68766916 H 16.19865493 14.23998055 -15.51679764 C 17.08805753 18.38996468 -17.57884465 O 17.15177072 15.99488009 -17.29660721 O 17.28010431 20.74253856 -18.09528111 C 17.69967549 17.16563113 -17.71342620 C 17.79205160 19.62023048 -18.08042319 C 19.07045492 16.90952125 -18.32299324 C 19.17083773 19.40467499 -18.58265562 O 19.53082368 15.77041892 -18.44976383 C 19.72241663 18.14600771 -18.69575600 H 20.06239558 21.40318911 -19.11478216 C 20.15134993 20.32381667 -19.05975631 O 20.98952641 18.21499480 -19.21496535 C 21.22826591 19.55637850 -19.42427914 H 22.20608489 19.79141364 -19.82950606 36 Lattice="35.6717844 0.0 0.0 0.0 35.6717844 0.0 0.0 0.0 35.6717844" Properties=species:S:1:pos:R:3 dft_energy_ryd=-329.04721321 molecule_idx=1662 crystal_idx=1434 pbc="F F F" H 15.09748009 20.24845917 -18.55035140 H 15.36128156 19.68230861 -16.17392912 C 16.08689222 20.40738921 -18.09391731 H 16.13606391 21.45791438 -17.76828958 H 16.16649166 18.43208886 -17.14742031 C 16.19951516 19.49501586 -16.86210523 H 16.57222575 16.98787420 -15.50016213 H 16.75817628 18.91307396 -13.97314658 H 16.88646590 18.12402218 -19.09587150 N 16.98647274 18.85936797 -19.80514954 H 17.12864057 16.83987252 -21.67025054 H 17.08970700 20.94665141 -19.93052241 C 17.16293470 20.16363641 -19.15879413 H 17.49686183 15.40353070 -16.96888466 C 17.55261408 17.17906134 -15.00988791 H 17.56980899 16.56012374 -14.09568120 C 17.63007681 18.65035081 -14.58998365 S 17.76718949 19.83114458 -15.97824233 S 17.89996853 15.83601729 -19.68891790 C 18.03708331 17.01681015 -21.07717712 H 18.09735212 19.10703619 -21.57147893 C 18.11454697 18.48809976 -20.65727245 H 18.17029939 20.26362987 -18.69827483 C 18.50422661 15.50352455 -16.50836557 H 18.57745640 14.72050896 -15.73663700 H 18.53851923 18.82728909 -13.99690984 N 18.68068672 16.80779340 -15.86201189 H 18.78069607 17.54313960 -16.57129073 H 18.90898402 16.75408518 -21.69401394 H 19.09493600 18.67928675 -20.16699903 C 19.46764530 16.17214469 -18.80505573 H 19.50066990 17.23507212 -18.51974044 H 19.53109680 14.20924573 -17.89887114 C 19.58026848 15.25977101 -17.57324326 H 20.30587767 15.98485134 -19.49323393 H 20.56968135 15.41870208 -17.11681062 28 Lattice="37.65517308 0.0 0.0 0.0 37.65517308 0.0 0.0 0.0 37.65517308" Properties=species:S:1:pos:R:3 dft_energy_ryd=-317.13553818 molecule_idx=1663 crystal_idx=1435 pbc="F F F" H 16.57017499 17.43252359 -19.22857614 H 16.79135806 23.55085834 -17.59518188 H 17.21679014 18.63968301 -16.71827646 H 17.29473119 19.86828166 -20.54317563 C 17.45498780 18.03911363 -19.01511295 O 17.83148495 21.25923864 -17.85882468 C 17.82973142 18.68073954 -17.62407347 C 17.86158674 19.36825426 -19.75460717 C 17.82698889 23.63059961 -17.94859274 H 17.93410551 24.45781961 -18.65667704 C 18.24349248 19.99271835 -18.36291656 C 18.26473772 22.34158867 -18.59735383 H 18.46075602 23.82268794 -17.07038471 O 18.79199181 15.66962501 -20.69331726 C 18.93301472 17.50005493 -19.14280826 O 18.92419933 22.22741864 -19.62151404 C 19.27060622 16.15810119 -19.67230378 C 19.31024825 18.15102302 -17.76306154 C 19.33615644 18.84500072 -19.88884889 H 19.69935472 13.53032511 -19.34809328 C 19.72385303 19.48179739 -18.50440118 H 19.88414663 17.65401272 -16.97549668 H 19.93898042 18.87810253 -20.80016448 O 20.20364938 15.51915778 -18.89374360 H 20.62112598 20.07615304 -18.31294471 C 20.57126342 14.19734087 -19.37826293 H 20.93499138 14.25913850 -20.41176308 H 21.35635723 13.84950646 -18.70038777 14 Lattice="30.94687512 0.0 0.0 0.0 30.94687512 0.0 0.0 0.0 30.94687512" Properties=species:S:1:pos:R:3 dft_energy_ryd=-338.04082801 molecule_idx=1664 crystal_idx=1436 pbc="F F F" H 14.71057564 11.90458634 -17.72171036 S 14.64307430 13.43656669 -15.81468248 S 14.84622818 15.60100010 -13.34102857 H 14.96582358 17.38108917 -11.66688224 C 15.02443578 12.90601360 -17.43510054 C 15.25947820 17.17006826 -12.69355708 C 15.42791574 15.01850888 -15.97845139 C 15.50703025 15.91643821 -14.95649625 C 15.67546915 13.76487955 -18.24138586 C 15.91051848 18.02894094 -13.49985382 H 15.96912996 13.55386401 -19.26806802 S 16.08871899 15.33395106 -17.59391788 S 16.29187243 17.49837962 -15.12026871 H 16.22437627 19.03036046 -13.21324372 18 Lattice="29.64435516 0.0 0.0 0.0 29.64435516 0.0 0.0 0.0 29.64435516" Properties=species:S:1:pos:R:3 dft_energy_ryd=-366.08241425 molecule_idx=1665 crystal_idx=1436 pbc="F F F" O 12.91614216 12.05433498 -13.02089353 C 13.44896083 13.13870521 -12.98708269 O 13.49290295 13.92726346 -11.80822973 H 14.02082499 12.61365310 -15.81750389 C 14.14420099 13.90442796 -14.05682089 C 14.17986819 15.14119572 -12.07288274 O 14.35527178 15.98194879 -11.22276545 C 14.36052950 13.55747376 -15.39074809 C 14.58447556 15.11675746 -13.50458812 C 15.04966486 14.51934920 -16.13121243 C 15.27289218 16.07913493 -14.24519973 O 15.28534470 13.65082420 -18.41115477 C 15.45766811 14.49324335 -17.56189874 C 15.48934375 15.73193759 -15.57930891 H 15.61264536 17.02281669 -13.81870249 O 16.14481462 15.70703803 -17.82652730 C 16.18581226 16.49697159 -16.64850332 O 16.71770576 17.58199249 -16.61504574 21 Lattice="31.09997268 0.0 0.0 0.0 31.09997268 0.0 0.0 0.0 31.09997268" Properties=species:S:1:pos:R:3 dft_energy_ryd=-298.63494062 molecule_idx=1666 crystal_idx=1437 pbc="F F F" H 13.35650147 17.68517540 -13.24455287 N 12.98157304 16.73861564 -13.37020547 H 12.59645029 16.71277013 -14.32147281 H 13.76571423 17.29445835 -17.59613344 H 13.98392989 15.10652761 -12.60191107 N 14.05721173 15.83015558 -13.31105311 N 14.65131941 17.72575629 -17.88707861 H 14.75236186 18.57329238 -17.31930424 N 14.81722574 16.39364403 -15.44037498 C 14.90857178 15.58139932 -14.35742121 H 16.24404702 16.49311138 -18.32787207 N 15.69808945 16.84533633 -17.54773457 C 15.71196142 16.08657115 -16.40468479 N 15.75247036 14.54129423 -14.19415656 C 16.60236109 14.37361801 -15.23470609 N 16.64042943 15.10071033 -16.37230919 H 17.32706322 12.67421630 -14.37140467 N 17.50871477 13.35153142 -15.10647839 N 18.30004071 12.88580159 -16.17773276 H 17.75445909 12.99102165 -17.04180015 H 19.09721473 13.52270368 -16.27932389 28 Lattice="35.00324604 0.0 0.0 0.0 35.00324604 0.0 0.0 0.0 35.00324604" Properties=species:S:1:pos:R:3 dft_energy_ryd=-355.37902952 molecule_idx=1667 crystal_idx=1438 pbc="F F F" H 13.53539181 16.34934011 17.86144736 H 13.96552724 17.98383766 17.24895979 H 14.64512614 17.42997188 18.81050101 C 14.31991360 17.11308338 17.80964902 H 15.57890147 14.59142885 18.01653333 N 15.49389496 16.55833652 17.13066587 C 16.07529913 15.33192054 17.40358983 H 16.22167542 18.34212520 16.17146611 C 16.35992676 17.30076979 16.42407506 C 17.31288169 15.33710100 16.82449780 N 17.47146612 16.57278604 16.21251465 H 18.09565617 14.59053276 16.81067837 H 19.27009625 16.93983928 18.12224192 H 18.43799078 19.06622035 16.46279514 O 16.73564912 19.41018950 18.05986496 H 18.49389432 17.38907194 14.56943456 C 18.70978234 17.10948480 15.61014681 C 19.23188417 18.30651782 16.41525821 H 19.38547937 19.95779008 18.67506629 C 19.66708100 17.93133481 17.85239802 H 19.43121978 16.28161691 15.60113423 C 19.18673096 18.90819076 18.93435547 H 20.76511679 17.85865889 17.89600514 S 17.38884003 18.80231063 19.26426041 H 20.06829149 18.74351710 15.85016182 O 17.10856860 17.34332150 19.36047539 O 17.17463819 19.56025888 20.50010322 H 19.66491373 18.68628045 19.89755758 19 Lattice="33.95304864 0.0 0.0 0.0 33.95304864 0.0 0.0 0.0 33.95304864" Properties=species:S:1:pos:R:3 dft_energy_ryd=-384.90113598 molecule_idx=1668 crystal_idx=1439 pbc="F F F" O 14.43536319 14.65077334 -13.10516495 C 15.09110193 14.57830484 -14.11614699 O 15.54285961 15.72771868 -14.82513594 S 15.69522332 13.17829077 -15.03496483 H 16.02304566 18.04075229 -15.46979047 C 16.27066329 15.37511149 -15.94228459 N 16.45105061 14.11224013 -16.20891228 C 16.59210224 17.81465493 -16.36949428 C 16.80105786 16.47489853 -16.74987022 H 16.96754403 19.89239827 -16.88140322 C 17.11414674 18.84731233 -17.14535806 C 17.53483772 16.17634443 -17.91578621 H 17.67479042 15.13436018 -18.19940011 C 17.84974847 18.52584635 -18.28702286 C 18.07016711 17.20323139 -18.68500763 O 18.08267637 20.78923899 -18.82434789 N 18.42052064 19.62826707 -19.10623716 H 18.65171190 17.00427230 -19.58295243 O 19.20100443 19.31559930 -20.02033544 19 Lattice="27.09525168 0.0 0.0 0.0 27.09525168 0.0 0.0 0.0 27.09525168" Properties=species:S:1:pos:R:3 dft_energy_ryd=-309.50544966 molecule_idx=1669 crystal_idx=1440 pbc="F F F" O 11.52317537 12.36531927 -9.96986935 O 11.76651403 14.41506952 -10.78380623 N 11.93254660 13.17922195 -10.80715064 H 12.46764444 15.30940749 -13.13435944 C 12.68357282 12.68077592 -11.93827195 H 12.81311058 14.55734033 -15.47625721 O 12.85928141 11.32939643 -12.02957210 C 13.27152089 13.33391157 -12.98891145 C 13.38547905 14.76626763 -13.39453506 N 13.58863253 11.06323828 -13.18358037 C 13.70516336 14.85020516 -14.90087405 C 13.82763005 12.25218312 -13.73926009 H 13.93911574 15.88824842 -15.17276329 H 14.19811259 15.23253447 -12.81031758 C 14.61315102 12.45739138 -14.99915527 C 14.88208517 13.93152911 -15.29174307 O 15.00493283 11.53442890 -15.70564625 H 15.14624413 14.02234062 -16.35285516 H 15.77497285 14.21407592 -14.70395695 26 Lattice="31.402939680000003 0.0 0.0 0.0 31.402939680000003 0.0 0.0 0.0 31.402939680000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-650.8167605 molecule_idx=1670 crystal_idx=1441 pbc="F F F" O 12.52614455 15.00775888 -15.95615930 O 13.69729322 15.04375171 -13.02226813 N 13.54326385 14.30469675 -15.94823653 O 13.62333848 13.07902464 -16.02333278 O 13.94215609 15.84595626 -18.60924495 N 14.35650387 16.04567033 -13.31867930 N 14.46391709 16.73761358 -17.93207938 O 14.48027935 17.95086738 -18.16614508 O 14.46634055 17.09500786 -12.67537137 C 14.80677944 15.07390414 -15.81566331 C 15.16228369 15.96155971 -14.56746746 C 15.21165528 16.28743723 -16.72541849 H 15.28620532 18.21053901 -15.32368664 C 15.56284449 17.16613351 -15.47967200 C 16.29201013 14.55585308 -15.85336172 O 16.68954754 12.75497227 -17.24752692 C 16.63712832 15.40741596 -14.58573999 C 16.68774151 15.73809862 -16.80515111 N 16.67690024 13.13192597 -16.07180101 C 17.03170294 16.58951234 -15.53982956 O 16.93141462 12.46696671 -15.06267115 H 17.18681962 15.05896847 -13.70968814 H 17.27467479 15.65025242 -17.72120329 N 18.23979566 17.43817259 -15.36919245 O 18.47371611 17.80960056 -14.21230576 O 18.88046549 17.71926228 -16.38902634 14 Lattice="24.27249888 0.0 0.0 0.0 24.27249888 0.0 0.0 0.0 24.27249888" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.36275801 molecule_idx=1671 crystal_idx=1442 pbc="F F F" H 9.91409211 12.27932445 -14.47486613 N 10.69856449 11.98355248 -13.90408908 N 11.00085927 12.69882758 -12.79621797 H 11.41055184 10.25740250 -14.95742420 C 11.53002212 10.92173898 -14.10890750 H 11.53702468 14.27484882 -10.55950771 C 12.06402613 12.04944208 -12.29794013 C 12.35321889 13.59648604 -10.34090205 C 12.44748835 10.92931507 -13.06943257 N 12.66483383 12.52173545 -11.11505353 N 13.20090132 13.64709159 -9.32187321 H 13.26351844 10.24168515 -12.88575934 N 13.74100194 11.89172877 -10.55225253 N 14.04429121 12.57721572 -9.48616881 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1672 crystal_idx=1442 pbc="F F F" H 4.73252882 5.19878203 -4.27820233 O 5.00067039 4.60274254 -4.99971457 H 5.26680078 5.19847544 -5.72208312 17 Lattice="26.70972948 0.0 0.0 0.0 26.70972948 0.0 0.0 0.0 26.70972948" Properties=species:S:1:pos:R:3 dft_energy_ryd=-187.1410829 molecule_idx=1673 crystal_idx=1443 pbc="F F F" S 10.73936246 13.37343241 -12.02346616 H 11.15819926 16.03943626 -14.36616087 C 11.74689355 14.22467860 -13.29629247 C 11.90436078 15.26837215 -14.17751070 C 12.32589273 12.46043466 -12.13126358 C 12.80048526 13.31650689 -13.13262587 H 12.88837014 10.76000275 -10.87614691 C 13.15109629 11.46410998 -11.66504914 C 13.17065201 15.30519040 -14.86604579 H 13.32513626 16.12055123 -15.57419111 C 14.04747155 13.31836467 -13.74827299 C 14.20738506 14.39039606 -14.68252041 C 14.44874206 11.39998861 -12.28980002 C 14.90208983 12.26978040 -13.28138922 H 15.12418328 10.61522210 -11.94602143 H 15.13397887 14.51109450 -15.24507918 H 15.90897546 12.14571305 -13.68143884 39 Lattice="44.5239774 0.0 0.0 0.0 44.5239774 0.0 0.0 0.0 44.5239774" Properties=species:S:1:pos:R:3 dft_energy_ryd=-421.72897488 molecule_idx=1674 crystal_idx=1444 pbc="F F F" H 16.22110465 21.29085142 -20.99756028 H 16.38551591 22.81209358 -21.95876819 C 16.84338448 22.16909431 -21.19569742 H 17.00402358 22.75547167 -20.28185068 O 18.10939715 21.63917017 -21.68251369 O 18.88647916 23.78930814 -21.79151760 C 19.06546728 22.58670014 -21.93919725 H 20.09203197 21.12446848 -23.11135867 C 20.34880153 21.92669095 -22.40199662 H 20.77876394 21.40937025 -21.52893659 H 20.54536701 21.84362695 -25.38445555 H 20.91066333 23.42783222 -23.86859717 C 21.34660963 22.92068993 -22.99999026 H 21.56083606 23.72344809 -22.28321227 H 21.54776745 20.78526753 -26.43090148 C 21.57183703 21.59219275 -25.69102140 H 21.99585423 22.50894017 -26.12876638 C 22.38583004 21.15752625 -24.48955530 C 22.67225960 22.24173105 -23.41091109 H 22.80982870 20.75506064 -21.83891628 O 22.81185387 20.01087405 -24.37215190 H 22.78289094 22.92667086 -20.58656938 O 23.20885154 24.41749714 -24.36644032 C 23.40797931 21.59484721 -22.21651087 C 23.60291026 23.28661065 -24.08910478 C 23.70058815 22.59159481 -21.09169053 H 24.34219940 21.13455403 -22.55641432 H 24.16337681 23.51356447 -21.48367549 C 24.63924382 22.02195509 -20.04468699 O 24.74812902 22.87268579 -18.97691872 C 25.01233154 22.83296803 -24.40587589 H 25.47586970 23.53842592 -25.10327393 H 25.01313197 21.81281078 -24.81696995 O 25.24114077 20.95768157 -20.12384734 H 25.25567000 21.50310154 -17.46399950 H 25.60843666 22.79537693 -23.48092066 H 25.71188185 23.23410673 -17.21436016 C 25.65565628 22.41149893 -17.93395305 H 26.64156310 22.18916814 -18.36243955 26 Lattice="43.23717468 0.0 0.0 0.0 43.23717468 0.0 0.0 0.0 43.23717468" Properties=species:S:1:pos:R:3 dft_energy_ryd=-375.58682071 molecule_idx=1675 crystal_idx=1445 pbc="F F F" H 17.57024877 26.75414729 -19.48914613 O 17.76305117 26.01474418 -20.10535926 H 18.45078714 23.56391719 -20.57742405 C 18.93543462 25.44327889 -19.66438024 C 19.29081647 24.28331465 -20.58105403 H 19.42627902 22.51633601 -22.38779556 H 19.39204540 24.67044305 -21.61220204 O 19.55648880 25.83558619 -18.69435576 C 20.38521576 22.13413812 -22.04282247 H 20.51771641 20.67992889 -23.63975993 O 20.49745940 23.68959022 -20.12397753 C 20.99418333 21.09603383 -22.75284845 C 21.01020009 22.66023224 -20.90049951 C 22.22324184 20.57322496 -22.33299902 C 22.23928411 22.13746809 -20.48057599 O 22.73601253 19.54388308 -23.10948135 H 22.71574536 22.55353132 -19.59372026 C 22.84830043 21.09930037 -21.19063736 O 23.67694308 17.39786223 -24.53914887 H 23.84141615 18.56301735 -21.62126691 H 23.80716409 20.71714129 -20.84567747 C 23.94264327 18.95013583 -22.65242865 C 24.29801636 17.79025452 -23.56901272 H 24.78267399 19.66954471 -22.65604526 O 25.47047486 17.21855721 -23.12822369 H 25.66320869 16.47943927 -23.74420847 50 Lattice="53.1319446 0.0 0.0 0.0 53.1319446 0.0 0.0 0.0 53.1319446" Properties=species:S:1:pos:R:3 dft_energy_ryd=-486.26121881 molecule_idx=1676 crystal_idx=1446 pbc="F F F" H 20.72317230 28.18076834 29.79199077 H 21.03919896 27.63761535 28.09287410 H 21.13782251 29.35651772 28.52671377 C 21.32707354 28.33350504 28.88981841 C 22.78668111 28.19338208 29.20667343 N 23.19178807 28.51015666 30.45519033 N 23.60223429 27.77314176 28.21630279 H 24.27155942 28.55143015 32.80465419 C 24.51906160 28.39232193 30.67706299 H 24.54934647 27.31499353 25.75833557 H 24.82935526 25.25714434 27.13597796 C 24.90685394 27.68971395 28.54558086 C 25.03553149 28.74464050 32.04220701 H 25.27458961 29.81989329 32.07421925 N 25.42089284 27.98737934 29.75625304 H 25.41810256 28.79293440 26.17472895 C 25.51937391 27.69584584 26.10017237 H 25.84493811 27.21713479 21.17717842 H 25.81707415 25.29890804 28.64110642 C 25.77612481 25.59073157 27.58133558 C 25.85952496 27.14967463 27.50336800 H 25.95621213 28.18840845 32.25518579 N 26.11528226 27.15004110 23.79673366 H 26.19633576 25.51769886 21.51038576 C 26.63500087 26.52771011 21.50298928 C 26.55694903 27.42476985 25.03899482 N 26.73293520 24.45147712 25.63813156 H 26.87865983 27.44200273 27.78938398 H 26.79202157 23.88160360 23.15039022 C 26.93915769 24.95300666 26.87302162 C 27.08092120 26.87604343 22.89285364 H 27.48119295 26.53972437 20.80730752 H 27.53370127 22.36024238 23.69323574 C 27.67899906 23.45067606 23.62837359 C 27.84346164 24.00780918 25.01062020 N 27.85803752 27.50114705 25.39460104 N 28.12502458 24.97267046 27.51210961 N 28.40380809 26.85693609 23.15638886 H 28.57867719 23.64361649 23.03240575 C 28.73945528 27.19886600 24.42113471 N 29.08662103 24.02169880 25.53882211 C 29.16560175 24.49299859 26.80199320 C 30.20189447 27.25332428 24.75252919 H 30.41382497 24.21982233 28.51510984 H 30.35403268 27.19159191 25.83587613 H 30.61933354 28.20981548 24.39955022 C 30.51233133 24.51271123 27.46247148 H 30.73427663 26.44622232 24.23426521 H 30.90292449 25.54215105 27.45473039 H 31.21809062 23.86244520 26.93372534 14 Lattice="18.833857560000002 0.0 0.0 0.0 18.833857560000002 0.0 0.0 0.0 18.833857560000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-84.45439366 molecule_idx=1677 crystal_idx=1447 pbc="F F F" H 7.43222663 8.88061287 -9.03222507 H 8.45991182 8.85372018 -11.18797966 C 8.52333576 8.76400085 -8.97016141 H 8.56882592 10.86858485 -8.36894916 H 8.72539029 7.82642572 -8.43313487 C 9.19073101 9.96742684 -8.24254148 C 9.19425638 8.74803085 -10.37697229 H 9.33901544 9.80627581 -7.16611977 H 9.70246578 10.84353058 -10.75519979 H 9.73268190 7.80365813 -10.54004024 C 10.18748344 9.94581977 -10.33841067 N 10.48387548 10.21635463 -8.91525472 H 11.11454887 9.77014065 -10.90082844 H 11.15977398 9.51994102 -8.58670504 15 Lattice="21.40915644 0.0 0.0 0.0 21.40915644 0.0 0.0 0.0 21.40915644" Properties=species:S:1:pos:R:3 dft_energy_ryd=-237.10758575 molecule_idx=1678 crystal_idx=1448 pbc="F F F" O 9.39494515 13.44832504 -10.17135987 N 9.33285242 12.65202294 -11.11538234 H 9.37224378 9.60305199 -11.84672045 N 9.80505252 11.41541263 -10.84047465 H 10.09355523 10.63650761 -8.83416110 C 10.04251712 10.47026800 -11.94122052 H 9.86659023 10.97715925 -12.89612961 C 10.63717081 11.11038020 -9.66611697 H 11.09983849 12.04275838 -9.30686928 N 11.58389311 10.13073092 -10.22342544 C 11.50371348 10.05966948 -11.68996043 H 11.75462375 9.04371923 -12.01385224 O 11.82358814 9.10884040 -8.31396111 N 12.02427388 9.05485001 -9.53292454 H 12.19994831 10.78111032 -12.14224789 36 Lattice="40.642507079999994 0.0 0.0 0.0 40.642507079999994 0.0 0.0 0.0 40.642507079999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-226.09451763 molecule_idx=1679 crystal_idx=1449 pbc="F F F" H 16.12905504 18.22900786 -21.61080121 H 16.80570750 19.86841562 -19.95687987 C 17.16471410 18.56735466 -21.56307629 H 17.25767719 18.64588539 -16.91040591 C 17.54399236 19.49605826 -20.67109566 H 17.73676037 18.01352087 -18.59705349 C 17.82257629 18.78508862 -17.83292462 H 17.87799148 18.11687613 -22.25303957 H 18.03681947 20.52836232 -23.02751643 C 18.60716978 19.86274859 -17.99808002 H 18.70027078 20.56497358 -17.16602094 C 18.90982525 20.03212125 -20.49820784 C 19.10206143 20.29075178 -22.97247033 H 19.17132654 19.83792659 -25.03922041 C 19.42406117 20.19630510 -19.18366316 C 19.71572378 19.88019506 -24.09510611 C 19.69030756 20.41617364 -21.62317375 H 20.75562928 19.55588078 -24.10516019 C 20.72475045 20.73951843 -18.99314179 H 20.73481313 19.12039066 -16.69622433 C 20.98732866 20.96883710 -21.43154208 H 21.14277783 21.89524472 -23.39104183 C 21.19170803 20.10465476 -16.59885241 C 21.25805879 20.95908232 -17.63284779 C 21.50628757 21.12961808 -20.11601846 H 21.61118190 20.37053046 -15.62803737 H 21.79145995 21.90238376 -17.49154725 C 21.74713576 21.42198761 -22.61320334 C 22.82792010 21.76474336 -19.94054659 H 23.03893843 22.57416345 -20.64370652 C 23.06064413 21.26141590 -22.84190263 H 23.51548107 21.64420363 -23.75618666 H 23.66752125 20.58601498 -18.37455408 H 23.70840890 20.73360814 -22.14273069 C 23.78333132 21.42610568 -19.05845396 H 24.72160584 21.98087339 -19.01658855 11 Lattice="20.611652040000003 0.0 0.0 0.0 20.611652040000003 0.0 0.0 0.0 20.611652040000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-226.86801167 molecule_idx=1680 crystal_idx=1450 pbc="F F F" H 8.07899696 7.93453196 -10.30494611 O 8.40892005 8.85858114 -10.30494233 H 8.77355655 11.51755638 -10.30494663 C 9.78244788 8.76102593 -10.30494141 C 9.84761236 11.34316204 -10.30494340 C 10.42138815 10.08214475 -10.30494111 O 10.37540469 7.68483208 -10.30494064 N 10.72063642 12.39831376 -10.30494224 C 11.96418654 11.94712551 -10.30493956 S 12.14363608 10.22963333 -10.30493750 H 12.83757189 12.59745069 -10.30493659 48 Lattice="42.82942608 0.0 0.0 0.0 42.82942608 0.0 0.0 0.0 42.82942608" Properties=species:S:1:pos:R:3 dft_energy_ryd=-739.29128916 molecule_idx=1681 crystal_idx=1451 pbc="F F F" H 16.55780383 21.98202878 20.31888125 H 17.41281974 20.43654538 20.59341449 C 17.47567987 21.52968586 20.70540557 H 17.58636256 21.76559911 21.77463965 O 18.53829564 22.93247378 19.02462556 C 18.64303921 22.09016785 19.92132644 O 18.98737777 23.09423649 23.39948697 H 19.37246313 19.97562877 21.51803563 H 19.53882728 25.59369853 23.21740173 H 19.74800704 17.97619730 21.71946252 N 19.89940179 21.60182823 20.27136092 C 20.01792568 23.54306657 22.88040357 C 20.24360649 20.57311306 21.24245347 H 20.35920715 20.94552399 23.45571355 C 20.31568060 25.01651250 22.70777298 H 20.32866235 25.27672610 21.63907834 H 20.64898886 16.60683307 20.99628334 C 20.74433476 17.58089760 21.49058827 H 20.86619570 22.24462599 18.51378692 C 20.90658126 21.22761002 22.55205916 N 21.00157390 22.67983995 22.42472380 C 21.09806017 21.99165071 19.55152491 N 21.22613084 19.80337718 20.48305506 H 21.27928793 17.42996675 22.43971774 H 21.30102664 25.27487581 23.12337749 C 21.59051882 18.46769276 20.60188555 N 21.69952617 23.18505394 20.18236218 O 22.00177006 19.62663956 24.54538359 C 22.04650215 20.73880187 19.70559794 C 22.13319375 23.01057920 21.58337298 N 22.31852784 20.87572258 22.66294800 H 22.35755983 20.29278730 18.75668242 O 22.45512649 23.81120338 18.13814612 O 22.57789077 18.04620103 19.98888862 N 22.55056570 23.97596267 19.35649117 H 22.63712492 23.93205105 21.88339734 C 22.79380144 20.20999641 23.79694789 C 23.07317249 21.73671076 21.74595830 N 23.25305907 21.16714402 20.41506089 O 23.26732014 24.80225032 19.93813993 H 24.05759512 21.99448675 22.14141596 C 24.28440907 20.26876660 24.04527199 H 24.53228511 21.23889830 24.50607758 N 24.51479192 20.61612016 20.04585613 H 24.54396519 19.47738347 24.75464745 O 24.60019967 20.15089821 18.91401976 H 24.87580085 20.16925843 23.12691964 O 25.42242862 20.71715755 20.88442465 18 Lattice="26.742751560000002 0.0 0.0 0.0 26.742751560000002 0.0 0.0 0.0 26.742751560000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-616.56837933 molecule_idx=1682 crystal_idx=1452 pbc="F F F" S 10.94682955 14.66175703 -14.60107572 H 11.38941712 12.65497254 -11.77870258 S 11.51935706 12.99760643 -15.64437852 S 11.64090965 16.39690292 -15.55157121 C 12.43299495 12.95093347 -11.61944516 H 12.59434720 13.94676327 -12.07078470 H 12.64216720 13.01081840 -10.54084772 S 12.89385393 11.20296383 -13.62428614 N 12.97240957 12.32413543 -15.01100923 N 13.32189517 11.94854770 -12.22055219 S 13.41169096 16.96333096 -14.65851538 S 14.47530981 12.70420467 -15.75387270 C 14.73940770 12.11867942 -11.86517085 H 14.83848981 12.02944630 -10.77222173 S 14.97868522 16.07146764 -15.66079423 H 15.11879958 13.10765318 -12.17601531 H 15.33062217 11.33402489 -12.35118153 S 15.40626886 14.22924742 -14.75303076 30 Lattice="43.501298399999996 0.0 0.0 0.0 43.501298399999996 0.0 0.0 0.0 43.501298399999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-252.8274242 molecule_idx=1683 crystal_idx=1453 pbc="F F F" H 18.67284132 18.25328833 25.13432138 H 19.26366338 19.60823088 23.18865350 C 19.61168918 18.80768766 25.13820090 H 19.84421215 20.52697067 21.55976702 C 19.95562235 19.57992983 24.02772120 H 20.19493298 18.13921763 27.11332934 C 20.46205874 18.74448183 26.24725475 H 20.65452945 22.67265709 18.24674370 C 20.75019801 21.13204292 21.62321298 N 21.02492044 21.83506827 20.51816891 H 21.16563562 23.99769639 16.15811744 C 21.16178157 20.31299883 23.98440040 C 21.53867082 23.30198116 18.16885092 C 21.53412775 21.12599202 22.79867169 C 21.65972203 19.46670481 26.22765807 C 21.83138922 24.03564939 17.02128211 C 22.00393730 20.23538877 25.11415948 C 22.14012117 22.60274311 20.50633105 H 22.33375114 19.42903084 27.08422910 C 22.41892790 23.37216084 19.26508311 C 22.69047308 21.93173900 22.75601946 H 22.94735038 20.77844814 25.13226290 C 22.99161074 24.81575109 16.99314425 C 22.99795282 22.66753557 21.61748788 H 23.26015226 25.40435680 16.11620980 H 23.35970118 21.99016902 23.61305172 N 23.54383346 24.12756954 19.24623899 C 23.80941681 24.82507683 18.12873890 H 23.88563323 23.29506133 21.56284723 H 24.72692693 25.42015481 18.14362531 60 Lattice="43.62550164 0.0 0.0 0.0 43.62550164 0.0 0.0 0.0 43.62550164" Properties=species:S:1:pos:R:3 dft_energy_ryd=-498.09385121 molecule_idx=1684 crystal_idx=1454 pbc="F F F" H 17.03882373 24.43383559 -22.27753445 H 17.26478039 23.49534096 -24.54631950 H 17.44641175 22.70002430 -22.19190185 C 17.83972714 23.69358892 -22.47917369 C 18.18025422 23.72844775 -23.96692185 H 18.36919922 21.12175760 -25.08199748 H 18.39051899 24.16057324 -19.73538086 H 18.40785651 21.22982037 -23.29202185 H 18.50611543 22.48588888 -20.37407377 H 18.52195624 24.73515079 -24.24629544 C 18.97811765 23.48659219 -20.38940154 C 18.97091264 21.45514916 -24.21376977 O 19.02046984 23.98517960 -21.73116005 O 19.25652862 22.85763981 -24.33207770 H 20.12433778 19.64485553 -24.46081992 C 20.28590592 20.70060658 -24.17632123 H 20.36333393 23.13544916 -18.78107307 C 20.39155992 23.36935125 -19.86158099 O 20.82064849 20.74580384 -22.82962036 H 20.94004288 24.31650810 -20.00034676 H 20.91875016 20.18015699 -19.35082940 H 20.92637100 18.82497087 -21.26989632 H 20.99374060 21.15457772 -24.88845878 O 21.03719578 22.29376713 -20.57321821 H 21.36926990 23.03666936 -23.55600468 H 21.58652160 18.21165378 -18.10911013 H 21.88243235 16.86515323 -20.17145148 H 21.93232979 24.52100845 -21.84392353 C 21.94389682 19.85563460 -19.56027303 C 21.96147202 18.96652516 -20.93906445 C 22.21199334 20.63982427 -22.77981623 C 22.36982631 18.57929902 -18.78463848 C 22.40119861 22.19217136 -20.29701172 C 22.44916920 23.05289893 -23.39783900 C 22.50048620 17.77000001 -20.10730575 H 22.51781799 24.82847011 -24.69718137 C 22.78039478 19.58097750 -22.03736383 C 22.82373256 23.91770698 -22.06157726 C 22.85574519 21.04793556 -19.60888956 C 23.01830871 21.66735764 -23.32234069 C 23.21543373 24.13139908 -24.21485425 C 23.28831460 23.12961630 -20.86660551 H 23.29808096 18.66894384 -18.20684896 H 23.53543802 17.49194448 -20.33947132 C 23.84673597 24.70867697 -22.91863080 H 23.85359993 25.79972573 -22.79540586 H 23.91782283 23.75576205 -24.97138803 C 24.16749089 19.39079864 -22.15208397 C 24.21398253 21.00927466 -19.25610346 C 24.39622269 21.42251730 -23.43468732 H 24.60983725 20.14391385 -18.72438602 C 24.63139944 23.06422473 -20.46567823 H 24.64258910 18.57397324 -21.61009661 H 24.86913001 24.33331394 -22.78228786 C 24.95727080 20.25277125 -22.91770829 H 25.03934389 22.18796160 -23.87131224 C 25.07699725 22.04960343 -19.61343345 H 25.34606603 23.78455777 -20.86480591 H 26.02719572 20.06673764 -23.01873281 H 26.12268353 22.01975067 -19.30528291 9 Lattice="15.63505524 0.0 0.0 0.0 15.63505524 0.0 0.0 0.0 15.63505524" Properties=species:S:1:pos:R:3 dft_energy_ryd=-152.47394779 molecule_idx=1685 crystal_idx=1455 pbc="F F F" H 6.81166362 5.58543152 -8.22802175 H 6.81786684 9.09457096 -8.03844019 O 6.81100545 6.52481639 -8.51319264 C 7.71973428 7.17698870 -7.73125546 C 7.82725840 8.64976946 -8.07360594 O 8.38113306 6.63434029 -6.85288030 H 8.18344082 8.72977090 -9.11811880 O 8.70087274 9.32638965 -7.18076083 H 9.09873717 8.62963448 -6.61543646 31 Lattice="31.23184932 0.0 0.0 0.0 31.23184932 0.0 0.0 0.0 31.23184932" Properties=species:S:1:pos:R:3 dft_energy_ryd=-280.34583211 molecule_idx=1686 crystal_idx=1456 pbc="F F F" O 12.34228945 15.88704021 -14.17049863 H 12.80258156 13.84106956 -15.91288429 H 13.43100172 14.21165247 -13.39937241 C 13.45028819 14.94130574 -14.22132771 H 13.61369200 18.29120365 -14.71065689 C 13.67960250 16.35596191 -13.84189599 C 13.73431820 14.32710919 -15.57688568 H 13.81465142 16.56114642 -12.77079919 H 13.97403146 15.09251111 -16.32578385 C 14.28479451 17.41402273 -14.74509671 H 14.29760325 17.07234379 -15.78732876 H 14.78453600 12.66009006 -14.58865491 C 14.79933038 13.25089578 -15.51571441 O 14.94074520 12.42745367 -16.70814518 C 15.64977173 17.81665758 -14.25668547 H 15.68438736 18.15826190 -13.21733558 H 15.74443637 15.08043337 -17.40387310 H 16.07168006 17.05816154 -16.85357387 C 16.06933980 13.24404237 -16.28517091 C 16.51630481 14.31365854 -17.26080111 H 16.65501277 13.82232608 -18.23886021 C 16.79828632 17.80874191 -14.94760359 H 16.89338331 12.64874005 -15.86646639 C 17.00103288 17.39893048 -16.38098274 H 17.34612449 18.27349638 -16.96156181 H 17.70330949 18.14459353 -14.43160779 C 17.84853966 14.92513421 -16.87836252 C 18.07946024 16.33810050 -16.49419308 O 18.41317430 15.87215672 -17.83143368 H 18.58300406 14.19322985 -16.51328419 H 18.96355735 16.53979968 -15.87343036 13 Lattice="25.957365839999998 0.0 0.0 0.0 25.957365839999998 0.0 0.0 0.0 25.957365839999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-147.25569617 molecule_idx=1687 crystal_idx=1457 pbc="F F F" H 10.13954549 10.79826209 -14.46394543 C 10.92333973 11.55150264 -14.54265453 H 11.40221361 11.57786324 -12.46583479 H 11.15692672 11.95938725 -15.52703528 C 11.59744368 11.97035689 -13.46365881 C 12.67521259 12.97829597 -13.57986074 O 13.27528562 13.14790769 -12.33026585 O 13.02160114 13.57881309 -14.58806773 H 14.55124989 14.59527019 -13.15888423 C 14.34617572 14.03756310 -12.24485105 H 14.74974125 13.54150081 -10.22704507 C 15.01648784 14.14074935 -11.09668796 H 15.85322411 14.83097518 -11.01965605 22 Lattice="26.787045600000003 0.0 0.0 0.0 26.787045600000003 0.0 0.0 0.0 26.787045600000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-246.9135717 molecule_idx=1688 crystal_idx=1458 pbc="F F F" H 11.53558454 15.18558451 -15.00477506 H 11.83454423 13.89386600 -16.22507161 H 11.86640167 11.33109626 -12.55828692 H 12.01934802 13.60342095 -12.32056403 C 12.23083414 14.40570284 -15.34110105 O 12.26801377 11.57104478 -15.65755977 N 12.38970627 13.41629187 -14.28001001 C 12.43373464 12.05915025 -14.53090462 C 12.69060481 11.22336430 -13.28121836 N 12.72063631 13.91566613 -13.00042918 H 12.76501517 10.17332597 -13.58197882 H 13.19748436 14.86977151 -15.58972143 H 13.44698735 13.70838636 -10.46393803 C 14.06627446 13.55271812 -12.54073076 H 14.16483314 15.20264532 -11.15079898 C 14.22885047 14.10512184 -11.12677918 S 14.27914603 11.66587647 -12.48176883 H 14.98064822 13.69155422 -14.50714148 H 15.01455992 15.21031092 -13.55145919 C 15.11206399 14.11550209 -13.50364826 H 15.20309277 13.81101168 -10.71702859 H 16.11961190 13.85656375 -13.15306180 22 Lattice="33.9696126 0.0 0.0 0.0 33.9696126 0.0 0.0 0.0 33.9696126" Properties=species:S:1:pos:R:3 dft_energy_ryd=-202.35510871 molecule_idx=1689 crystal_idx=1459 pbc="F F F" H 15.04228537 14.34177050 -18.48354309 H 15.11052788 17.31544899 -14.11657202 N 15.78956971 16.34104625 -16.43772766 C 15.90275971 14.99750184 -18.60137816 H 15.82779444 15.57794890 -20.94971940 C 16.00257706 17.79465224 -14.52083302 C 16.31157334 16.01761894 -17.59412239 H 16.29014927 19.13313389 -12.86436750 C 16.32979804 15.49929865 -19.99010634 C 16.47620678 17.35741447 -15.77889636 C 16.66235873 18.80241962 -13.83417178 C 17.16860697 14.51374634 -19.32793041 C 17.48792662 16.64105444 -18.15706096 H 17.57442701 13.53610586 -19.57246516 C 17.64799636 17.97611436 -16.33861621 C 17.69967238 15.95035263 -19.45987027 C 17.81610133 19.40681610 -14.38216732 N 18.16550599 17.59719104 -17.57395561 C 18.30021930 19.00105114 -15.61643197 H 18.32373834 20.19813421 -13.83010109 H 18.51591359 16.18273683 -20.14130004 H 19.18744881 19.45159989 -16.06182029 80 Lattice="41.22134604 0.0 0.0 0.0 41.22134604 0.0 0.0 0.0 41.22134604" Properties=species:S:1:pos:R:3 dft_energy_ryd=-806.51744126 molecule_idx=1690 crystal_idx=1460 pbc="F F F" O 14.85939702 18.23963133 25.05974421 C 15.88707478 18.57234065 24.48822963 H 15.89969566 17.33525897 22.76322822 N 16.38610024 18.05060345 23.29629708 O 16.79113634 17.91629009 16.20594609 O 16.85834783 20.35951944 25.92697668 C 16.93773600 19.67563637 24.91327481 O 16.93790443 19.97188009 13.97220196 C 17.50465944 18.91251943 16.19793539 C 17.57670382 18.68167730 22.90023798 C 17.56199863 19.96881998 15.02292081 C 17.94834050 19.66668567 23.84833673 H 18.08593066 17.66726997 21.04810911 C 18.35166095 18.43742894 21.77227789 H 18.42782452 17.92489678 18.75600323 C 18.46762323 19.39985941 17.19248892 N 18.49515495 20.91445689 15.44405583 H 18.74357517 21.72767217 14.88809425 C 18.87233384 18.85991243 18.41341714 O 18.91848936 27.95456638 21.69355008 C 19.04064522 20.59759645 16.69913776 C 19.09991717 20.43561284 23.67219037 H 19.22950520 25.90277964 23.39342975 C 19.29873448 26.81374269 21.47565227 H 19.36587404 21.18059270 24.42323844 N 19.44081627 25.78641042 22.40648611 C 19.49949940 19.22777972 21.60430218 O 19.74410442 26.75790633 19.02459065 C 19.74054724 26.17081588 20.10011467 C 19.85934598 19.53336742 19.13945250 H 19.88635841 15.47708766 21.83405573 C 19.87263583 20.21410579 22.52805398 C 19.91748876 24.60262864 21.81976411 C 20.02057632 21.27622414 17.41439479 H 20.06883577 17.06879141 19.98620413 H 20.05239766 23.23527254 23.50068652 C 20.11773498 24.79142828 20.43013445 C 20.19741626 23.38696525 22.43057013 C 20.41536351 20.71857311 18.64195996 H 20.48191828 22.18808388 17.03452820 C 20.48446039 19.10747357 20.45937893 C 20.61618710 23.76358861 19.63036201 C 20.69583742 22.36281192 21.60912236 H 20.76874281 23.94326971 18.56578258 C 20.91275542 22.53946674 20.23842219 C 20.95242670 17.62849523 20.33315303 C 20.98192436 15.49647027 21.72886387 C 21.10594851 20.98224153 22.08391444 H 21.16678988 17.50920619 22.49982266 H 21.24134962 14.91509864 20.83120115 H 21.41640057 14.98665968 22.59993657 C 21.47055957 21.28996944 19.56739816 C 21.48323552 16.94177207 21.61069276 C 21.58930707 20.22621201 20.75602239 H 21.61841504 21.42206779 24.13571186 H 21.68201501 17.55397641 19.51340297 C 22.14982611 21.11932845 23.21997164 H 22.49854430 22.53889986 18.16483069 H 22.51781753 20.03194187 17.36173779 H 22.57036129 20.12766332 23.43948510 H 22.58181064 16.94848875 21.61072519 C 22.75602884 21.65867994 18.77768917 H 22.96112889 23.13143301 23.26715561 C 22.98647257 19.62003896 20.89389803 H 23.06588306 19.02859115 21.81074590 H 23.20380858 18.94943080 20.05728432 C 23.27663997 22.13369464 22.92820062 C 23.33903936 20.58742529 17.84017947 H 23.41969259 22.22997845 21.84097305 H 23.52181562 22.01172431 19.48589017 H 23.66123202 21.90645266 16.13211332 H 23.76539690 20.38955857 20.92289201 H 23.92299720 19.85544293 18.41189740 C 24.23395638 21.20686992 16.75977328 H 24.47659313 21.60464458 24.67388515 C 24.60268535 21.75029310 23.59077353 H 24.66003699 20.43438558 16.10461566 H 24.98758103 20.80854921 23.17038070 H 25.06751854 21.76735583 17.20897922 H 25.36519940 22.52748268 23.44028670 68 Lattice="55.653318000000006 0.0 0.0 0.0 55.653318000000006 0.0 0.0 0.0 55.653318000000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-839.11876683 molecule_idx=1691 crystal_idx=1461 pbc="F F F" H 24.22602554 30.88529576 23.58107135 H 24.80316798 29.42145303 22.75009758 H 24.84464631 31.37839574 21.18209616 C 25.10320178 30.41663892 23.11299685 O 25.46607101 27.38737312 24.55514048 C 25.62318631 31.28490631 21.95305617 C 25.60708693 28.16321601 25.49618710 H 25.71524181 25.66396575 27.02262181 C 25.70054217 27.84678563 26.95718508 N 25.78516115 29.55937219 25.38924191 H 25.82459383 32.30039411 22.33268659 C 25.81171888 26.60045855 27.57206119 C 25.86861907 30.17095378 26.67053501 O 25.95641922 31.37440264 26.87827681 C 25.87256925 29.04973129 27.65983371 C 26.17377412 26.64158155 28.91850932 C 26.20866982 30.25604917 24.16691220 C 26.18187457 29.09072894 29.02126928 C 26.35916143 27.84281116 29.62124065 H 26.36246107 30.02591259 29.55028578 O 26.61640113 24.31415106 29.54660555 H 26.52213114 31.25093691 24.51608858 C 26.63299705 25.51565792 29.78428438 H 26.65776616 24.74367835 33.25834442 H 26.68678065 29.74839475 20.85229126 C 26.91254753 30.71105397 21.34078640 C 26.95048718 27.51465106 30.96046213 H 27.09415828 28.61802691 23.03788654 N 27.16099488 26.11699471 30.95804376 O 27.25366414 28.27822246 31.87201520 H 27.29609390 31.38533860 20.56150120 C 27.43533931 29.55602855 23.50075114 H 27.62016200 26.14789617 33.77840826 C 27.66694225 25.17882526 33.25754912 C 27.99402108 30.48012168 22.41027963 C 28.12109121 25.40338615 31.80887031 H 28.23332549 24.42571936 31.31655691 H 28.30041995 31.43311086 22.86896089 H 28.36413759 24.06622394 34.99310648 N 28.42443565 29.13110353 24.49903229 O 28.52532131 26.85589875 23.90486498 H 28.62041316 23.25129687 33.44269924 C 28.66386243 24.23063307 33.94805907 C 28.74093015 27.76125143 24.70117553 O 28.78710616 31.15121996 25.64225339 C 28.87311511 29.92867698 25.57565281 H 28.88620987 30.01534821 21.96764265 C 29.31948907 27.67558316 26.07594225 C 29.39561404 28.97387453 26.60444947 H 29.45874414 27.00343267 32.45215152 H 29.46421764 25.52823079 26.43770518 C 29.52032464 26.09748035 31.83095501 C 29.56513972 26.53519111 26.84097834 C 29.72516226 29.22132882 27.93706282 H 29.73991113 30.22690291 28.35790448 C 29.83178649 26.78083955 28.18779548 C 29.91362738 28.07882353 28.71627506 O 29.79311972 24.58177966 29.28000432 C 29.85815788 25.80743927 29.32408019 N 29.90338238 26.58515908 30.50083220 C 30.01976973 27.97108099 30.20412381 O 30.14227565 28.86720330 31.02894495 C 30.10337183 24.77081897 33.88615218 H 30.17778375 25.67954001 34.50603343 C 30.52805010 25.11496537 32.44768689 H 30.56310353 24.20858220 31.82402375 H 30.80189454 24.03480754 34.31044928 H 31.52810568 25.57074034 32.43905029 15 Lattice="26.89309728 0.0 0.0 0.0 26.89309728 0.0 0.0 0.0 26.89309728" Properties=species:S:1:pos:R:3 dft_energy_ryd=-355.16130258 molecule_idx=1692 crystal_idx=1462 pbc="F F F" O 10.65137347 11.45453063 -13.92992004 C 11.57530673 12.07419440 -14.43746031 S 11.87299046 12.17381527 -16.22538111 S 12.50778763 12.79962136 -11.95805920 C 12.61302899 12.84136737 -13.69282147 C 13.32551787 13.22549483 -15.95053105 C 13.52813525 13.46642646 -14.49512949 H 13.69487941 15.52078082 -12.21056654 O 14.02878766 13.67189692 -16.84591429 C 14.13830985 13.50229401 -11.52896689 H 14.06293829 13.72886157 -10.45517275 C 14.49527072 14.77636458 -12.30294790 S 14.85714349 14.50271867 -14.07180169 H 14.90655669 12.73255839 -11.67455404 H 15.42265985 15.20976102 -11.90145947 20 Lattice="30.10206024 0.0 0.0 0.0 30.10206024 0.0 0.0 0.0 30.10206024" Properties=species:S:1:pos:R:3 dft_energy_ryd=-440.87371052 molecule_idx=1693 crystal_idx=1463 pbc="F F F" H 11.34095493 17.07149848 -14.39905318 H 11.57678528 15.46477946 -15.19267408 C 12.06346398 16.28774415 -14.65777446 H 12.60966254 15.93618250 -13.77496715 O 12.64128142 17.35043952 -17.03023325 S 13.25219473 17.04921430 -15.74748629 O 13.99728708 18.04238246 -15.00695234 H 14.30355206 15.52838485 -17.13073168 N 14.28780949 15.74370929 -16.13494307 O 14.93812955 15.15140543 -13.99281600 C 15.07789980 15.05517614 -15.21180437 N 16.04615042 14.24736346 -15.81553116 O 15.94666698 12.16375637 -14.30189566 H 16.23506164 14.28145972 -16.81610778 S 16.89274026 12.99547868 -15.01230684 O 17.73896090 12.46220229 -16.06558893 H 17.16337588 14.48071203 -13.21244018 C 17.86568718 13.90789616 -13.82979966 H 18.41073072 13.16649032 -13.23234957 H 18.55572079 14.55784002 -14.37865998 13 Lattice="18.21331764 0.0 0.0 0.0 18.21331764 0.0 0.0 0.0 18.21331764" Properties=species:S:1:pos:R:3 dft_energy_ryd=-73.06074075 molecule_idx=1694 crystal_idx=1464 pbc="F F F" H 7.40976238 9.17021591 -8.48529436 C 8.37555651 9.21563678 -7.92879452 H 8.40281497 8.38164273 -7.21235896 H 8.40888032 10.16290461 -7.37083876 H 8.59689314 10.27816688 -10.38350722 H 8.61256561 7.71987440 -10.15922934 C 9.52506404 10.25020690 -9.76699802 N 9.52840375 9.13235747 -8.82483354 C 9.53099762 7.85899438 -9.54334690 H 9.59435882 7.02868980 -8.82585078 H 9.60289362 11.19917919 -9.21767617 H 10.38527235 10.16331051 -10.44576802 H 10.40275921 7.81504290 -10.21172578 32 Lattice="52.46896284 0.0 0.0 0.0 52.46896284 0.0 0.0 0.0 52.46896284" Properties=species:S:1:pos:R:3 dft_energy_ryd=-527.91704668 molecule_idx=1695 crystal_idx=1465 pbc="F F F" H 20.74824571 29.35981697 22.27711405 H 21.24550460 27.45974640 24.21677981 C 21.70042546 29.03393052 22.67764856 C 21.96599329 28.06163052 23.67192265 O 22.33430605 31.07374517 20.76003786 C 22.93508763 29.51660620 22.30721291 N 23.29221294 30.53802931 21.35244133 C 23.34432701 28.01974327 23.83728383 H 23.61893943 26.57682926 25.42137676 O 23.95198866 28.92154633 22.98817753 C 24.14810307 27.24150464 24.72889388 O 24.49421524 30.79963761 21.20146096 N 25.44510750 27.35660002 24.70577112 N 25.55330793 25.83148959 26.57049325 O 25.59060305 24.00600379 28.90883811 N 26.12476997 26.61062882 25.62290381 C 26.62359715 25.35011483 27.22263158 C 26.62464634 24.43540773 28.38371364 H 27.18490808 22.79809769 30.38284064 N 27.46794911 26.67697136 25.61094650 C 27.80223011 25.86949249 26.63141114 C 27.99997031 24.08187075 28.87100172 C 28.10503650 23.19520188 29.95325482 C 29.16158762 25.55517763 27.11418821 C 29.18278396 24.61301708 28.28536938 C 29.35627939 22.84009317 30.45827815 H 29.42678224 22.14833443 31.29805267 O 30.18857393 26.02019764 26.60944800 C 30.43297318 24.25197524 28.80796615 C 30.52137482 23.37284529 29.88757685 H 31.32334504 24.67778177 28.34371790 H 31.49930534 23.10041326 30.28572674 18 Lattice="29.2086648 0.0 0.0 0.0 29.2086648 0.0 0.0 0.0 29.2086648" Properties=species:S:1:pos:R:3 dft_energy_ryd=-214.16841611 molecule_idx=1696 crystal_idx=1466 pbc="F F F" H 11.56122612 15.47259415 -17.02383357 O 12.28914067 14.91206276 -16.68137929 O 12.35205607 16.70213676 -15.26526876 C 12.81501392 15.61358019 -15.61171342 H 13.87335236 17.24981664 -13.51367001 C 13.93961536 14.90392186 -15.00525624 H 14.09868996 12.97198844 -16.16582975 C 14.47088687 13.61456226 -15.37669705 H 14.49915580 16.37739495 -12.08446075 C 14.67956502 16.60700226 -13.14573309 C 14.71082960 15.36925551 -13.95944685 C 15.52308900 13.36646928 -14.55099716 O 15.68308639 14.44184108 -13.67024411 H 15.63747618 17.14456557 -13.21162419 H 16.16595871 11.40950845 -15.05256894 C 16.48741574 12.24368959 -14.41567227 H 16.54333428 11.88986515 -13.37529280 H 17.50232568 12.54196270 -14.72252945 17 Lattice="27.30185136 0.0 0.0 0.0 27.30185136 0.0 0.0 0.0 27.30185136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-152.1607954 molecule_idx=1697 crystal_idx=1467 pbc="F F F" H 10.88238537 12.23354432 -12.40266059 H 11.80026637 10.87034457 -13.05694012 H 11.75872683 11.14205555 -11.29632954 C 11.79662857 11.63954007 -12.27458064 O 12.39568024 13.10189584 -14.66804889 H 13.06653720 13.28292160 -11.57870214 C 13.03869366 12.52531662 -12.37703001 C 13.14002510 13.25049017 -13.70555631 H 13.51373147 15.47984002 -15.11912140 H 13.96248901 11.93660022 -12.25674263 O 14.20421880 14.11439446 -13.69663917 C 14.40711883 14.86564949 -14.93697297 H 14.49916435 14.15024377 -15.76614738 H 15.55911850 16.37425046 -13.89366125 H 15.82542775 16.31401845 -15.65529025 C 15.65865581 15.70295374 -14.75705422 H 16.53688668 15.06169528 -14.60427705 22 Lattice="30.211551720000003 0.0 0.0 0.0 30.211551720000003 0.0 0.0 0.0 30.211551720000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-182.2026796 molecule_idx=1698 crystal_idx=1468 pbc="F F F" H 13.72218447 12.64604967 -16.86681900 H 13.84469133 11.47727917 -14.66737398 H 14.05384655 14.60600246 -18.22109459 C 14.12811479 13.14856965 -15.98808939 C 14.19258608 12.50609112 -14.76880069 C 14.49850281 15.14340760 -17.38285720 C 14.59164058 14.48558197 -16.12574735 C 14.67812463 13.18570633 -13.63499023 H 14.67307869 12.69206738 -12.66048605 H 14.88780909 16.93894217 -18.49777338 C 14.96584782 16.43267721 -17.53509161 H 15.32699465 16.11106665 -12.45762606 C 15.15825378 15.17520960 -14.98751443 C 15.13405495 14.49994922 -13.71475060 H 15.34657255 14.60867647 -11.69644795 N 15.59384717 15.12986718 -12.53644524 C 15.58414647 17.09344721 -16.45639788 C 15.70952513 16.48797231 -15.20779705 H 16.00271244 18.09262879 -16.59528872 N 16.36070184 17.19451941 -14.17402123 H 16.94188374 16.61031369 -13.57292517 H 16.87387147 18.00296594 -14.52065322 42 Lattice="43.51537512 0.0 0.0 0.0 43.51537512 0.0 0.0 0.0 43.51537512" Properties=species:S:1:pos:R:3 dft_energy_ryd=-554.1641728 molecule_idx=1699 crystal_idx=1469 pbc="T T T" H 17.14604028 22.54469921 23.24368795 H 17.69178811 20.27773273 22.43784957 H 17.62223812 21.49431465 24.60168532 C 17.98077437 21.98076973 23.68152913 C 18.52699953 20.95630834 22.68548631 H 18.80818930 21.45638182 21.74622888 H 19.43603534 19.58447806 24.10449477 O 20.56781468 22.62188814 20.53090299 S 19.20246493 23.20871152 24.31792127 H 19.42414675 18.49297654 21.80242973 C 19.71832843 20.14075351 23.19275192 C 20.60666268 23.25741877 21.58470135 C 20.13129539 23.52000207 22.91894765 C 20.23168138 19.17725541 22.11835543 H 20.54307145 20.81295641 23.47734765 H 20.51492662 19.76495833 21.23100051 C 21.14443637 24.30532981 22.40153519 H 21.11842549 17.71196051 23.44131772 H 21.36914254 16.74223839 21.15539920 C 21.43380246 18.37078171 22.61433183 H 22.05054000 26.44565424 20.50500681 C 22.08434168 17.47605315 21.55850603 H 22.18380392 19.05775263 23.03434867 S 22.23477484 25.57685615 22.74380777 H 22.58596424 24.04597194 20.02981464 S 22.68360846 18.33850287 20.04077155 C 22.85809853 25.94283122 21.05247707 H 22.93769125 16.92825293 21.97996832 C 23.39874571 24.74884502 20.26395646 C 23.26644326 19.81405279 20.67467482 H 23.65523207 26.67918563 21.24008950 H 23.75204142 25.14628999 19.29629695 C 23.42648226 20.83415167 21.68034537 C 23.90470503 20.99513067 20.34012806 H 24.16738722 23.37445039 21.76895546 O 23.27372437 21.25113995 22.82851582 C 24.55118663 24.02506097 20.96980647 S 24.61377810 21.88893873 19.06651766 H 25.20443383 24.76706833 21.46161043 C 25.44245234 23.22472870 20.02038336 H 25.84783353 23.87313423 19.22798811 H 26.28680895 22.77237415 20.55646798 26 Lattice="33.39696528 0.0 0.0 0.0 33.39696528 0.0 0.0 0.0 33.39696528" Properties=species:S:1:pos:R:3 dft_energy_ryd=-389.65634076 molecule_idx=1700 crystal_idx=1470 pbc="F F F" O 13.25408055 19.09270249 -17.37236689 H 13.35998156 16.64101809 -18.06277602 C 14.37531750 16.46208785 -17.70857582 C 14.39089725 18.83778512 -16.96345873 H 14.47742250 14.37511114 -18.33919929 H 14.69718140 20.72684649 -16.19520939 C 14.99432713 15.20782750 -17.86173732 C 15.05520865 17.51359766 -17.10287226 N 15.15157886 19.81952122 -16.31451620 C 16.29372280 15.00460578 -17.40796087 C 16.38010736 17.33126551 -16.61735724 O 16.41643949 12.72612602 -18.18155643 C 16.44472341 19.70827580 -15.78691085 C 16.94368470 13.68013221 -17.60149648 O 16.97196980 20.66227952 -15.20684842 C 17.00830071 16.05714188 -16.77105045 C 17.09468462 18.38380210 -15.98044824 N 18.23683004 13.56888922 -17.07389348 C 18.33319885 15.87481029 -16.28553501 C 18.39408089 18.18058075 -15.52667316 H 18.69122553 12.66156256 -17.19320192 H 18.91098552 19.01329737 -15.04921134 C 18.99751095 14.55062302 -16.42494759 C 19.01309082 16.92632058 -15.67983263 H 20.02842618 16.74738803 -15.32563121 O 20.13432691 14.29570580 -16.01603677 17 Lattice="29.8844532 0.0 0.0 0.0 29.8844532 0.0 0.0 0.0 29.8844532" Properties=species:S:1:pos:R:3 dft_energy_ryd=-236.30708881 molecule_idx=1701 crystal_idx=1471 pbc="F F F" H 11.63219082 15.22558169 -18.23928409 O 12.13340118 15.99212438 -17.90120669 N 13.07228989 15.39636555 -17.04670257 H 13.77626772 17.34229335 -16.70444489 C 13.84916218 16.26748690 -16.50572813 H 14.25615254 13.90009110 -15.64359409 C 14.93246320 15.83254635 -15.56894720 N 14.95970275 14.50918470 -15.23444649 H 14.82895750 13.80551642 -12.53376252 O 15.75298011 16.66707366 -15.14281911 H 15.63166744 15.38746658 -12.76969863 C 15.74774896 14.29732070 -12.88292164 H 16.04534679 12.87932985 -14.50483534 C 15.99871168 13.96744015 -14.36474171 H 16.96403379 14.40614996 -14.66239620 O 16.81149952 13.79018615 -12.05599209 H 17.60331650 14.32973519 -12.23437114 36 Lattice="32.2767018 0.0 0.0 0.0 32.2767018 0.0 0.0 0.0 32.2767018" Properties=species:S:1:pos:R:3 dft_energy_ryd=-912.31892826 molecule_idx=1702 crystal_idx=1472 pbc="T T T" O 12.54147926 17.13409800 17.29735981 O 13.48886139 13.64775007 17.52820337 H 14.51689775 15.68641319 13.93290258 N 13.66017121 17.44758294 17.70449411 O 13.95007555 18.17489582 18.65406791 H 13.55555240 15.42911579 16.08916211 C 14.60514355 15.72604147 16.16063280 N 14.63900570 13.91362092 17.86144885 N 14.76303553 16.96966718 16.91671836 O 14.77272131 17.46195795 12.54653455 C 15.25235238 15.90635573 14.70891286 O 15.26234643 13.51316009 18.84122937 N 15.39329927 14.74719612 16.92296191 O 15.28487803 13.25426070 14.20169908 N 15.71802037 17.83229008 13.23866205 N 15.78759532 17.25770026 14.57747661 O 16.92191022 19.52120531 17.98984007 C 16.12363570 16.99742704 17.47189669 H 16.12002890 17.45038793 18.46802434 O 16.56412517 18.68275125 12.97603465 N 16.48326587 15.12414217 14.51046355 C 16.56434772 15.46576780 17.47396800 N 16.40345301 13.71604011 14.44699255 H 16.80213084 15.08878890 18.47410732 N 17.24485018 19.13362365 16.86995694 N 17.03893514 17.72555012 16.60798793 C 17.12284259 17.27313778 15.23423996 O 17.77541469 19.77588574 15.96639683 C 17.59612357 15.75824297 15.24893891 O 17.46512526 13.10924982 14.60316071 N 17.70858161 15.30124917 16.61498643 H 17.79435072 17.93027875 14.67447683 O 18.79000379 14.09611059 18.18830110 H 18.55479601 15.59823353 14.74850384 N 18.85259632 14.55927487 17.04988878 O 19.78773619 14.49623528 16.25494404 27 Lattice="38.20554108 0.0 0.0 0.0 38.20554108 0.0 0.0 0.0 38.20554108" Properties=species:S:1:pos:R:3 dft_energy_ryd=-500.3585705 molecule_idx=1703 crystal_idx=1473 pbc="F F F" S 13.66923547 19.52555608 -18.97108967 S 14.87540948 18.53030696 -17.59927565 S 14.87755492 19.66248425 -20.65898993 S 16.33678402 19.89061523 -17.08416768 S 16.35111089 21.01302271 -20.15128309 C 17.69946928 19.55805259 -18.19874949 C 17.69877652 20.02112390 -19.50963915 H 17.94479900 20.67590977 -22.13444196 H 17.98170103 18.46907213 -15.71423001 C 18.84999618 19.81598136 -20.36950284 C 18.84827261 20.22284416 -21.73086457 C 18.86365209 18.88731119 -17.64853268 C 18.88334372 18.38887190 -16.31773045 H 19.92761137 20.36355517 -23.58136043 C 19.95831217 20.04598511 -22.53880223 C 20.02723965 19.19534439 -19.83592082 C 20.04118730 18.74361757 -18.45430045 C 20.02168152 17.81428670 -15.77899485 H 20.01278796 17.45034312 -14.75137580 C 21.11736970 19.44263994 -22.01436823 C 21.14253638 19.02609474 -20.69325778 C 21.18686262 18.14797597 -17.87130541 C 21.18734574 17.69988230 -16.56025006 H 21.99352276 19.29339691 -22.64677270 H 22.04551062 18.54942950 -20.31825544 H 22.09825617 18.04183101 -18.45645294 H 22.08977414 17.25456863 -16.14018907 10 Lattice="18.54883044 0.0 0.0 0.0 18.54883044 0.0 0.0 0.0 18.54883044" Properties=species:S:1:pos:R:3 dft_energy_ryd=-267.9470603 molecule_idx=1704 crystal_idx=1474 pbc="F F F" S 7.86976297 8.33120698 -10.22082966 H 8.69340555 9.24553772 -7.41344916 H 8.81584609 10.32933983 -11.22511528 S 9.05724857 7.31447222 -8.87044937 O 9.14705329 11.40105644 -8.68212629 C 9.20786199 9.47585459 -10.65405990 C 9.52967655 8.81224897 -7.98235729 S 9.99361757 10.24840295 -9.13066051 H 10.00898149 8.95829107 -11.20154390 H 10.39294853 8.59999181 -7.33581124 15 Lattice="27.428435999999998 0.0 0.0 0.0 27.428435999999998 0.0 0.0 0.0 27.428435999999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-274.27380659 molecule_idx=1705 crystal_idx=1475 pbc="F F F" H 11.63375396 12.63364507 -15.86937892 H 11.63852925 14.26351210 -16.59905043 C 12.27503243 13.42457884 -16.28106681 H 12.45228222 12.75626990 -13.61202732 H 12.78116674 13.04091713 -17.17780465 C 13.23367199 13.44526514 -13.94022975 C 13.27734968 13.87544265 -15.25193837 H 13.36662077 12.75483953 -11.33214320 C 14.16778936 13.42740992 -11.64370112 C 14.19449157 13.86631970 -12.99177527 S 14.53041116 14.95351742 -15.67370252 C 15.13770511 13.84376111 -10.75925167 H 15.13944239 13.51893498 -9.71616637 S 15.46748674 14.95824947 -13.50096118 S 16.35630708 14.88937755 -11.30284288 34 Lattice="40.11452424 0.0 0.0 0.0 40.11452424 0.0 0.0 0.0 40.11452424" Properties=species:S:1:pos:R:3 dft_energy_ryd=-409.08336808 molecule_idx=1706 crystal_idx=1476 pbc="F F F" H 16.26498621 20.88094037 -16.62750127 O 16.55936043 20.10086437 -16.12201613 H 16.97760503 21.17120596 -19.42849661 H 17.30934729 18.84962426 -18.42169377 C 17.89751124 19.78428083 -16.55784229 C 18.00810753 19.61870392 -18.06143116 C 17.92846006 20.90149488 -18.95106456 H 18.15344454 18.84198001 -16.05111960 H 18.61522522 20.55932595 -16.22059947 H 18.55519132 19.62257847 -20.61406467 H 18.32584684 21.76410434 -18.39327999 O 19.05148019 17.27355723 -19.89310558 C 19.01274990 20.25415332 -19.84191980 C 19.42836722 19.35616451 -18.64186342 H 19.43161711 17.55621762 -20.75866397 H 19.66186301 23.02079227 -19.59893510 H 19.78315956 17.33520608 -17.97985971 C 19.86913439 17.91821303 -18.91147173 N 20.01100497 21.10051002 -20.48938560 C 20.26883090 22.42973581 -20.27704087 H 20.18059122 19.88299624 -18.03033755 H 20.92920042 17.90488255 -19.22243250 O 20.57294599 18.34655819 -21.96998311 C 20.96318982 20.68594322 -21.41217574 N 21.29581835 22.90764138 -20.98353889 C 21.18463980 19.43644265 -22.05540303 C 21.74664000 21.82516503 -21.70050369 N 22.29466743 19.53916234 -22.93499667 N 22.80454720 21.84075025 -22.56833863 H 22.47989789 18.69366544 -23.47379327 C 23.03689172 20.68877439 -23.15855113 N 24.03638537 20.59496988 -24.11078546 H 24.51304834 19.70357636 -24.21307155 H 24.64707272 21.40864807 -24.12356265 18 Lattice="26.768629439999998 0.0 0.0 0.0 26.768629439999998 0.0 0.0 0.0 26.768629439999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-330.48659036 molecule_idx=1707 crystal_idx=1477 pbc="F F F" H 10.91110912 15.03791028 -14.54048484 H 11.49600038 15.01941650 -12.82337891 C 11.63672245 15.44148068 -13.82585106 H 11.59991036 16.53740341 -13.80479713 H 12.36927092 10.70381425 -13.72706699 O 12.55815991 12.84650912 -11.82429063 N 13.24703524 13.32241226 -14.33191588 S 13.27508259 14.99120903 -14.39586009 C 13.40734969 10.89362891 -13.42908269 S 13.46573412 12.61544484 -12.95328551 H 13.67502736 10.29848193 -12.54771211 O 13.38887825 15.33262257 -15.80147505 O 14.24357200 15.54209012 -13.44508284 H 14.08930238 10.72506820 -14.26848594 C 15.15098529 12.84613999 -12.36740075 H 15.23206361 13.91746853 -12.14808580 H 15.28752975 12.23280916 -11.46907028 H 15.84195244 12.57177611 -13.17235927 18 Lattice="26.768629439999998 0.0 0.0 0.0 26.768629439999998 0.0 0.0 0.0 26.768629439999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-330.48659036 molecule_idx=1708 crystal_idx=1477 pbc="F F F" H 10.91110912 15.01950903 -12.19761299 H 11.49600038 15.02798866 -13.91479757 C 11.63672245 15.43425462 -12.90581960 H 11.59991036 16.53037285 -12.90965692 H 12.36927092 10.69872430 -13.07900751 O 12.55815991 12.87104234 -14.94789314 N 13.24703524 13.30749870 -12.43310209 S 13.27508259 14.97508521 -12.34295345 C 13.40734969 10.89319608 -13.37397357 O 13.38887825 15.29437819 -10.93214920 S 13.46573412 12.62227309 -13.82266694 O 14.24357200 15.54083250 -13.28496054 H 13.67502736 10.31196648 -14.26458358 H 14.08930238 10.71147139 -12.53732151 C 15.15098529 12.86214245 -14.40485582 H 15.23206361 13.93678368 -14.60731602 H 15.28752975 12.26299765 -15.31270925 H 15.84195244 12.57516868 -13.60430613 12 Lattice="20.254494960000002 0.0 0.0 0.0 20.254494960000002 0.0 0.0 0.0 20.254494960000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-240.10608337 molecule_idx=1709 crystal_idx=1478 pbc="F F F" H 7.82963080 8.89607225 -10.70712819 S 8.57880003 10.39686608 -9.01562684 C 8.75440481 9.47126936 -10.57604267 H 8.84666427 10.18597142 -11.40925898 S 10.12596807 8.27580507 -10.65874041 C 10.12596874 11.35161419 -9.11956036 H 10.12596881 11.94146936 -10.04945828 H 10.12596889 12.04237832 -8.26774999 H 11.40527298 10.18597077 -11.40925911 C 11.49753211 9.47126878 -10.57604266 S 11.67313707 10.39686557 -9.01562684 H 12.42230592 8.89607129 -10.70712808 14 Lattice="23.417682120000002 0.0 0.0 0.0 23.417682120000002 0.0 0.0 0.0 23.417682120000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-277.58563098 molecule_idx=1710 crystal_idx=1479 pbc="F F F" H 10.42324145 10.19672819 -13.19841235 O 10.59005975 12.41949766 -9.19342869 H 10.72343161 11.98337716 -13.27311490 C 11.16245493 10.98397239 -13.38158334 C 11.34317650 12.41560467 -10.16948568 H 11.38625506 10.36018059 -10.21823834 H 11.61600682 14.40982329 -10.35385563 H 11.61891799 10.86336251 -14.37216739 N 11.77316122 11.16668804 -10.70891915 N 11.80235070 13.52872538 -10.82075757 S 12.48630941 10.81371298 -12.18664168 H 12.62192344 13.45006967 -11.42280953 O 12.87115978 9.41866698 -12.11013986 O 13.45605700 11.86409614 -12.46495141 16 Lattice="26.778948839999998 0.0 0.0 0.0 26.778948839999998 0.0 0.0 0.0 26.778948839999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-329.40727944 molecule_idx=1711 crystal_idx=1480 pbc="F F F" H 11.06130936 13.91360793 -13.70220810 N 11.72911624 12.30544649 -12.52469645 C 11.91686881 13.35942958 -13.32681387 O 12.19144957 10.20593754 -10.91735173 H 12.26134805 15.88271560 -14.96717822 N 12.97612052 11.87344531 -12.27380557 N 13.19340218 10.70550154 -11.38744938 C 13.32338950 15.66554056 -14.96415443 C 13.30551495 13.57986959 -13.56454570 N 13.88845940 14.59855327 -14.33584527 C 13.98147804 12.59535189 -12.86817152 N 14.27722188 16.37448812 -15.55083934 O 14.37444530 10.40646933 -11.25158847 H 15.03075830 12.35751914 -12.75393719 N 15.24304533 14.65921192 -14.54574435 N 15.44989822 15.72073780 -15.26949602 32 Lattice="30.62496276 0.0 0.0 0.0 30.62496276 0.0 0.0 0.0 30.62496276" Properties=species:S:1:pos:R:3 dft_energy_ryd=-316.50405552 molecule_idx=1712 crystal_idx=1481 pbc="F F F" H 12.18491698 14.60891380 -16.31437269 H 12.69972520 17.53909746 -16.47986581 H 12.84438275 15.79956823 -14.07245140 C 13.23082249 14.89106109 -16.15270683 H 13.46425517 15.68125695 -18.25230473 C 13.62700019 15.59669809 -14.81085389 C 13.74446563 17.22115503 -16.61661906 C 13.85829696 15.82118904 -17.23876735 H 13.91621851 12.70509866 -15.78827208 C 14.26970640 13.73674662 -15.87047991 H 14.28437688 17.99267446 -17.18465774 C 14.42966359 16.84567467 -15.29384990 H 14.52011629 13.85827088 -13.60962551 H 14.54569483 17.63649052 -14.54438615 C 14.65254682 14.45540281 -14.51761533 C 15.30716307 13.95269502 -16.93998338 C 15.37448202 15.45599707 -17.09520554 C 15.76284833 16.18049024 -15.72925600 H 16.00353474 15.77482118 -17.93037330 C 16.01728121 15.15720275 -14.60517148 S 16.00205125 12.82225719 -17.88653490 O 16.19209487 15.77171205 -13.31618356 H 16.44758973 12.46874312 -14.33852496 H 16.60165439 16.86913083 -15.88157186 H 17.11055862 17.59699536 -13.83732517 O 17.13412105 14.35521130 -14.95478186 C 17.27471793 13.17143450 -14.14509911 H 17.30033402 13.42978459 -13.07462043 C 17.30236831 16.68577346 -13.24513120 H 17.40302163 16.95973290 -12.18805539 H 18.22186802 12.70841650 -14.44380216 H 18.22921242 16.20739394 -13.59864173 24 Lattice="42.04086516 0.0 0.0 0.0 42.04086516 0.0 0.0 0.0 42.04086516" Properties=species:S:1:pos:R:3 dft_energy_ryd=-448.02101667 molecule_idx=1713 crystal_idx=1482 pbc="F F F" H 16.33903956 20.53323768 -22.56389234 H 17.12517034 20.26902283 -24.15334249 C 17.22198252 20.77346695 -23.18072204 H 17.26913129 21.85918576 -23.31840541 H 17.68807716 18.36785451 -22.43411372 N 18.45009788 20.31479504 -22.53040198 C 18.66218841 18.86845747 -22.54685864 O 18.69199259 22.35482710 -21.49520930 C 19.13839063 21.21672639 -21.74439510 H 19.10987152 18.52765263 -23.49658218 H 19.30855160 18.56534651 -21.71705366 C 20.48283304 20.83111552 -21.22357363 S 20.96747530 21.61778465 -19.71651232 H 21.25599167 19.49107841 -22.73905308 C 21.40982149 20.03621920 -21.81018144 C 22.66194783 21.14759626 -19.86059482 S 22.96047252 19.86365102 -21.04027565 S 23.36427802 23.07812896 -18.02726966 C 23.66120351 21.75012006 -19.15798845 C 25.04585666 23.55900672 -17.95022998 H 25.28545840 24.46751587 -17.40227220 S 25.36347278 21.29335859 -19.29969391 C 25.95397308 22.75072686 -18.52830016 H 27.02992310 22.91032596 -18.51027889 23 Lattice="26.88484176 0.0 0.0 0.0 26.88484176 0.0 0.0 0.0 26.88484176" Properties=species:S:1:pos:R:3 dft_energy_ryd=-254.9306558 molecule_idx=1714 crystal_idx=1483 pbc="F F F" H 11.83876295 15.09318853 -14.73566810 O 12.07816481 10.51578747 -11.75045944 H 12.54616329 13.04197181 -15.83405285 H 12.55315474 15.33696164 -12.17098374 H 12.65092968 10.87967304 -14.33833628 H 12.85330913 12.87391959 -10.74906385 C 12.89710293 15.04633484 -15.04013863 H 12.98776295 15.58668689 -15.99293333 C 13.29721619 13.57246392 -15.22596723 S 13.43401362 10.95655719 -12.07143416 C 13.45435684 12.86851087 -13.90248648 C 13.51018454 11.36736832 -13.85466991 C 13.52294735 15.01998568 -12.59659548 C 13.53631436 13.51855697 -12.72298842 H 13.54082313 16.78010829 -13.87671606 C 13.64717938 12.67644031 -11.48500891 C 13.75859516 15.70537613 -13.95257478 H 14.24480829 13.50317530 -15.79118637 H 14.28748369 15.33252982 -11.86614208 H 14.44425811 10.94644950 -14.25653521 O 14.58743030 10.14628504 -11.68808055 H 14.62920250 12.74655352 -10.99370549 H 14.82202726 15.60730651 -14.22646384 9 Lattice="18.14669136 0.0 0.0 0.0 18.14669136 0.0 0.0 0.0 18.14669136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-122.17762053 molecule_idx=1715 crystal_idx=1484 pbc="F F F" H 6.83676183 9.23837158 -10.64185824 O 7.60516356 9.74546132 -10.30148688 O 7.94291317 7.71945918 -9.29747067 C 8.30272928 8.87703575 -9.48821141 C 9.50000668 9.53686756 -8.90931849 H 9.63693264 10.59759886 -9.12205755 H 10.20401111 7.77781194 -7.98723180 C 10.37023477 8.84130093 -8.16760786 H 11.25068931 9.31553523 -7.73419946 35 Lattice="41.06888352 0.0 0.0 0.0 41.06888352 0.0 0.0 0.0 41.06888352" Properties=species:S:1:pos:R:3 dft_energy_ryd=-591.44651783 molecule_idx=1716 crystal_idx=1485 pbc="F F F" O 16.28266817 17.64485557 -19.53572972 N 17.36030555 17.73372269 -20.07920912 H 17.42223353 21.93637045 -23.22098360 H 17.72860049 20.27023793 -23.83558605 O 18.02873950 19.00576742 -19.75222600 O 17.94660200 16.96597777 -20.82676263 C 18.15098345 21.11989349 -23.27161447 O 18.41839860 20.72794831 -21.90774843 O 18.65668210 20.86223408 -17.28707845 H 18.89485608 18.78421032 -22.47441907 H 19.07096369 21.46333314 -23.77001616 C 19.26519060 19.60276035 -21.83441576 C 19.33749431 19.15439767 -20.35567198 N 19.44519163 19.96343773 -17.07213457 H 19.48835131 21.08394853 -19.32551103 O 19.66741207 19.31517089 -16.07411427 H 19.86983282 18.19356980 -20.31958041 C 20.07706946 20.16738150 -19.46502476 O 20.34338151 19.54263393 -18.18425741 H 20.59880961 21.82973196 -21.58464465 O 20.59633230 19.86256834 -22.31889166 C 21.22205565 20.92167606 -21.56358465 C 21.42256143 20.49030944 -20.10324634 H 22.06009937 19.58264986 -20.09046369 O 22.06413970 21.55119372 -19.38443167 H 22.51960225 21.63728833 -23.17014983 C 22.59500069 21.23423145 -22.15283954 O 23.21388889 22.25390070 -21.34340902 H 23.21396222 20.31654729 -22.16663446 C 23.34657948 21.83679841 -19.97914282 H 23.33209656 23.84596502 -19.24553501 H 23.94737062 20.90149231 -19.95369213 C 23.98307339 22.96392363 -19.20115750 H 24.11564521 22.66432560 -18.15467664 H 24.95743605 23.21315674 -19.63902683 22 Lattice="26.25207732 0.0 0.0 0.0 26.25207732 0.0 0.0 0.0 26.25207732" Properties=species:S:1:pos:R:3 dft_energy_ryd=-215.77282746 molecule_idx=1717 crystal_idx=1486 pbc="F F F" H 10.78299574 12.74762184 -13.65850479 C 11.85917659 12.58739223 -13.82083263 H 12.01727912 11.05260081 -12.26283654 H 12.09865572 14.41911657 -15.00179453 O 12.34404607 12.56598710 -10.20880259 H 11.97347956 11.89468169 -14.66858688 C 12.38458483 12.93017036 -11.38504301 H 12.26412364 14.94025005 -10.91568996 N 12.33695969 14.29589297 -11.70585389 C 12.51441787 11.98196071 -12.56821233 C 12.56285747 13.91598760 -14.14427131 C 12.43720411 14.88540235 -12.97659995 O 12.44089629 16.11161546 -13.09302970 H 14.09707187 13.02199480 -15.35955706 C 14.06009886 13.65640270 -14.45865122 C 14.01220215 11.68761134 -12.84546398 H 14.04868461 10.92663642 -13.64233714 H 14.47539187 11.25370159 -11.94806889 H 14.55935253 14.60494618 -14.70175480 C 14.77628242 12.94256025 -13.30019020 H 14.88296236 13.63677381 -12.45209325 H 15.79483140 12.66424819 -13.60538022 34 Lattice="51.818205600000006 0.0 0.0 0.0 51.818205600000006 0.0 0.0 0.0 51.818205600000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-342.80385664 molecule_idx=1718 crystal_idx=1487 pbc="F F F" H 22.33749790 21.03128396 27.53446036 H 22.45947374 19.63044585 29.78312622 C 23.01614872 20.53070342 29.53977305 C 22.97804618 21.27265413 28.38238360 H 23.08631586 23.97093580 27.17892600 C 23.86898400 22.39311172 28.39882698 S 24.14101109 21.18889563 30.66488026 H 24.04830749 22.78746821 26.30710382 C 24.00362938 23.35977197 27.24907591 C 24.56494816 22.46527602 29.58823102 H 24.35964339 25.84587435 26.07551648 H 25.30431881 23.20329164 29.88481195 C 25.21833572 24.29200841 27.32264274 H 25.17911775 24.88173650 28.25388205 H 25.27448475 24.64295864 25.18492244 C 25.27124789 25.23037434 26.11538629 O 25.64270141 26.99751667 23.99960337 H 26.13877105 23.68650520 27.37340312 H 26.15656955 28.61524515 22.60378289 C 26.49327137 27.07620336 24.89475234 C 26.48781466 26.15657527 26.11706351 H 26.86177642 30.45231135 21.02782994 H 26.50844471 26.77599136 27.02995254 C 27.03873287 29.22221957 22.78507466 C 27.44426954 30.24130694 21.92507758 H 27.42290784 25.57023472 26.12554789 N 27.52997919 27.99705441 24.88437744 C 27.82554205 28.98702323 23.92879261 C 28.59437195 30.98373923 22.21324522 H 28.19628453 27.98596808 25.65658145 H 28.93421681 31.78432207 21.55635412 N 28.93692640 29.69236871 24.22894897 C 29.30099088 30.66749563 23.37667699 H 30.20851192 31.21472248 23.64258020 46 Lattice="45.12996432 0.0 0.0 0.0 45.12996432 0.0 0.0 0.0 45.12996432" Properties=species:S:1:pos:R:3 dft_energy_ryd=-575.59397757 molecule_idx=1719 crystal_idx=1488 pbc="T T T" H 17.45296965 24.53850571 22.47719508 H 17.70128143 23.50701836 21.03222015 H 18.18738049 25.22979876 20.99570021 C 18.12146939 24.33066784 21.62134871 H 19.52283152 27.37489402 22.40741512 O 19.11400769 21.62169198 21.75276133 H 19.45842782 25.10972763 23.82105446 N 19.44487366 23.92587916 22.07632499 C 19.72686154 22.56588367 22.24976634 C 20.16391647 24.74012219 23.05295630 C 20.36276410 26.96617865 21.82588835 H 20.62418232 20.42956337 23.28804505 H 20.00201879 26.68791073 20.82216126 N 20.81859669 22.47429895 23.11865537 H 21.14259814 27.73043661 21.72098351 N 20.94325706 25.83554534 22.52640566 C 21.25027496 23.76221740 23.61199581 C 21.33459446 21.21174062 23.59373525 H 21.39992933 21.26095831 24.69900063 H 21.31362574 23.74235206 24.71713777 O 21.93236899 18.80150882 22.10178359 C 22.30540357 25.56701837 22.50096015 N 22.49202182 24.28756925 23.05454518 N 22.63225673 20.83661866 23.05518666 C 22.81872880 19.55711121 22.50198008 O 23.19129225 26.32246422 22.10031378 H 23.81137382 21.38248843 24.71704427 H 23.72504672 23.86391535 24.69796723 C 23.78993008 23.91268728 23.59264943 C 23.87422954 21.36218837 23.61192707 N 24.18061109 19.28855947 22.52680778 H 23.98072394 17.39380811 21.72112063 N 24.30568435 22.64993188 23.11784691 H 25.12130025 18.43626091 20.82214952 H 24.50017183 24.69472932 23.28631912 C 24.76083165 18.15780752 21.82588900 C 24.96033808 20.38395589 23.05274185 C 25.39714252 22.55793779 22.24852264 N 25.67908847 21.19793196 22.07568423 H 25.66602560 20.01457396 23.82071932 O 26.00975981 23.50188499 21.75104803 H 25.60077671 17.74885885 22.40713927 C 27.00258997 20.79294939 21.62060335 H 26.93657341 19.89365531 20.99528502 H 27.42253553 21.61648624 21.03112511 H 27.67115496 20.58552891 22.47642631 10 Lattice="16.89058224 0.0 0.0 0.0 16.89058224 0.0 0.0 0.0 16.89058224" Properties=species:S:1:pos:R:3 dft_energy_ryd=-222.08949925 molecule_idx=1720 crystal_idx=1489 pbc="F F F" H 6.47653221 8.28555504 -8.42314271 O 7.16370841 10.46936407 -8.66815422 H 7.10271536 6.64959198 -8.63314237 N 7.26385657 7.62723037 -8.38868808 S 8.44435762 10.17988040 -7.94274110 C 8.44442549 8.20110093 -8.27856041 N 9.62516055 7.62744671 -8.38865306 H 9.78667904 6.64990093 -8.63265413 O 9.72566557 10.46924615 -8.66705093 H 10.41234858 8.28613281 -8.42266240 14 Lattice="26.2475262 0.0 0.0 0.0 26.2475262 0.0 0.0 0.0 26.2475262" Properties=species:S:1:pos:R:3 dft_energy_ryd=-560.20451975 molecule_idx=1721 crystal_idx=1490 pbc="F F F" H 10.39914842 12.03074275 -11.39934630 O 10.81166706 12.50400215 -13.85330620 C 11.32850359 12.60171871 -11.49304106 H 11.30714527 13.49299281 -10.85233536 C 11.49619817 12.96554007 -12.95082537 H 12.17458297 11.98248758 -11.16145352 N 12.52966946 13.92542915 -13.25657603 S 12.64371163 14.50864489 -14.88557271 S 13.49595756 13.06221416 -16.04037093 S 13.65544609 14.49089042 -12.08194004 S 15.08663006 13.05310534 -11.78402522 S 15.55726116 13.41094575 -16.17468435 S 16.49978582 12.26962585 -14.74052467 S 16.72336145 13.41072918 -13.03506703 16 Lattice="25.89142752 0.0 0.0 0.0 25.89142752 0.0 0.0 0.0 25.89142752" Properties=species:S:1:pos:R:3 dft_energy_ryd=-346.29643225 molecule_idx=1722 crystal_idx=1491 pbc="F F F" H 10.70578111 14.43039334 -11.83612449 H 11.69784719 14.79081078 -14.25444783 C 11.77407764 14.39330139 -12.08741151 H 11.76297159 12.43676157 -11.02859714 N 11.96730302 14.14795814 -13.51710077 H 12.24631401 15.33939727 -11.78095789 C 12.46992602 13.17141868 -11.43738850 C 12.86560827 13.16325614 -13.77897411 H 13.17355035 13.43743946 -10.64004893 N 13.20460317 12.56275251 -12.56378046 N 13.27920226 12.88810725 -14.99217015 C 14.02149104 11.45999810 -12.41422779 C 14.14786232 11.86444944 -15.23209125 S 14.31510024 10.75572604 -10.94999226 S 14.73153550 11.44591582 -16.71566999 S 14.75062749 10.82611529 -13.88481823 9 Lattice="17.05606308 0.0 0.0 0.0 17.05606308 0.0 0.0 0.0 17.05606308" Properties=species:S:1:pos:R:3 dft_energy_ryd=-96.19081617 molecule_idx=1723 crystal_idx=1492 pbc="F F F" H 6.95971678 9.49778398 -7.01748139 S 7.68658656 7.68198682 -8.37477113 C 7.84604044 9.33535255 -7.64314032 H 7.87334213 10.10681506 -8.42603331 H 8.74530855 9.40626454 -7.01435725 H 9.13150260 8.48609944 -10.15977350 C 9.18206413 7.68962503 -9.40381372 H 9.23248145 6.72023785 -9.91544668 H 10.08188194 7.81475936 -8.78410732 12 Lattice="22.5404802 0.0 0.0 0.0 22.5404802 0.0 0.0 0.0 22.5404802" Properties=species:S:1:pos:R:3 dft_energy_ryd=-162.88169348 molecule_idx=1724 crystal_idx=1493 pbc="F F F" H 8.78086000 8.82563175 -11.06803685 O 9.04256271 9.55873768 -10.47416202 C 10.07600701 10.21382549 -11.07219782 N 10.53594531 9.84881615 -12.26004160 H 10.59431635 11.81908839 -9.56900202 C 10.76961072 11.32605286 -10.51766348 O 11.59664681 10.75116908 -12.51810261 C 11.71457415 11.61578357 -11.46284821 H 12.55273407 13.51462319 -10.97181139 C 12.80926295 12.61881635 -11.54979438 H 12.98591870 12.90478441 -12.59459743 H 13.74990125 12.21101108 -11.15008222 40 Lattice="36.42795828 0.0 0.0 0.0 36.42795828 0.0 0.0 0.0 36.42795828" Properties=species:S:1:pos:R:3 dft_energy_ryd=-876.85786663 molecule_idx=1725 crystal_idx=1494 pbc="F F F" O 14.64031587 14.74865139 -18.97181224 N 15.56143047 15.08933035 -18.27137663 H 15.74423021 18.57505530 -18.82362548 O 15.88106376 14.78889154 -17.13805358 O 16.10760157 18.47172200 -21.15224602 H 16.24274516 19.75386370 -17.60582500 H 16.22814592 17.40452301 -16.65829296 O 16.45821808 16.06275288 -18.99291769 C 16.59003460 18.90817748 -18.21317003 O 16.57102547 19.32047014 -15.08216184 C 17.04561914 17.74468731 -17.30254097 N 17.10632531 17.76295566 -21.03562386 H 17.42343404 20.20889854 -19.77503810 O 17.37705491 16.74954627 -21.67861464 C 17.54288971 16.56889161 -18.18315238 N 17.75509221 19.33260060 -15.42222636 C 17.74776715 19.38496176 -19.13017938 H 17.93114081 15.75262110 -17.55690591 O 17.79432325 16.31677159 -15.03552505 C 18.21239307 18.21243252 -16.44097758 C 18.21239964 18.21240235 -19.99718318 O 18.63049846 20.10797435 -15.03543850 H 18.49366102 20.67221927 -17.55689886 C 18.67704450 17.03985158 -19.13016672 N 18.66960946 17.09230074 -15.42220199 C 18.88185373 19.85591236 -18.18308724 O 19.04780871 19.67528841 -21.67861072 H 19.00140699 16.21593203 -19.77502998 N 19.31848422 18.66185860 -21.03558941 C 19.37920735 18.68008098 -17.30254515 O 19.85392870 17.10431842 -15.08216538 C 19.83479687 17.51661015 -18.21318067 O 19.96665082 20.36213442 -18.99288196 H 20.19665351 19.02031832 -16.65831624 H 20.18208314 16.67093509 -17.60577493 O 20.31726560 17.95305375 -21.15224830 O 20.54376943 21.63603250 -17.13816241 H 20.68059905 17.84977933 -18.82361576 N 20.86348559 21.33544404 -18.27154002 O 21.78437601 21.67618215 -18.97153071 42 Lattice="46.0374894 0.0 0.0 0.0 46.0374894 0.0 0.0 0.0 46.0374894" Properties=species:S:1:pos:R:3 dft_energy_ryd=-637.59124686 molecule_idx=1726 crystal_idx=1495 pbc="F F F" O 18.82935311 21.97407688 26.40135782 N 19.89507229 22.50202616 26.04460306 H 19.95801006 19.97003540 26.66982219 O 20.02360173 23.71266114 25.79364954 C 20.94436977 20.30063368 26.35159415 C 21.09330704 21.63219283 25.94761691 O 21.43630320 23.13294933 23.22098194 H 21.73477750 25.90299072 25.53468603 H 21.91330196 18.40187173 26.65648647 H 22.05445788 28.32167303 24.92576042 C 22.03824669 19.43861363 26.34655832 C 22.12236921 26.20022775 24.56198014 N 22.14787892 23.81266022 24.00211883 C 22.29409995 27.54056889 24.20529290 C 22.34974177 22.12400152 25.52423682 C 22.42454185 25.20388605 23.63558991 N 22.64574116 23.45396813 25.13225624 C 22.75910146 27.87757623 22.92889684 O 22.81877379 24.69305473 20.19355321 H 22.89859343 28.92295349 22.65506742 C 22.88865387 25.54028551 22.35880715 C 23.05065330 26.87648271 21.99870922 N 23.24171704 24.52375342 21.36502873 C 23.29566963 19.91869241 25.95984864 H 23.41823610 27.10416050 20.99930830 C 23.44793538 21.24746792 25.56501013 H 23.70357092 21.16888948 22.52468690 N 23.97092681 23.57057960 21.83455511 C 24.12510070 21.23103114 21.52110111 H 24.16286809 19.25794429 25.96872020 H 24.26288505 19.10358731 21.23936501 C 24.31393765 22.51397510 20.97188060 C 24.42425901 20.08341599 20.78958771 H 24.41990007 21.63955581 25.26700688 C 24.84018675 22.59923075 19.66191326 C 24.92967470 20.18901134 19.48702503 O 25.12828583 23.98288001 17.81294702 N 25.20714689 23.89296934 19.04686131 C 25.13188462 21.44909607 18.92415028 H 25.17127039 19.29422877 18.91406142 H 25.52850817 21.56840303 17.91719868 O 25.61842196 24.78907383 19.80345402 28 Lattice="39.02124996 0.0 0.0 0.0 39.02124996 0.0 0.0 0.0 39.02124996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-507.13098583 molecule_idx=1727 crystal_idx=1496 pbc="F F F" O 15.84809777 17.71590323 -22.58989812 N 16.84583038 18.09492509 -23.21727970 O 17.19568565 17.71902450 -24.34308021 O 17.11168816 21.85168294 -19.44059712 H 17.20187562 20.58585740 -17.39507302 N 17.38399849 19.58815606 -21.36539066 C 17.70599489 19.10101868 -22.56190002 H 17.93171705 19.15049623 -15.48251902 C 18.18355179 20.11560516 -17.40497400 N 18.39942920 20.46493587 -21.17104451 S 18.47340542 21.47078177 -19.72986861 C 18.60672291 19.31009017 -16.32216241 N 18.84050648 19.58831769 -23.14673128 C 19.02474313 20.32629613 -18.48430981 C 19.27036350 20.45045452 -22.23718808 O 19.50008673 22.43476229 -20.05223778 C 19.86695802 18.74686789 -16.32680563 H 20.21083470 18.14361180 -15.48478301 H 20.15980759 21.06934518 -22.26877455 C 20.31784460 19.71894710 -18.55726232 C 20.74331616 18.93729909 -17.42830651 N 21.08916710 19.88300736 -19.67264028 C 22.05060078 18.38684097 -17.47009303 C 22.29781901 19.32946857 -19.67038116 H 22.41443739 17.81436296 -16.61491987 C 22.83614862 18.59270514 -18.58442082 H 22.89065502 19.46472297 -20.57970561 H 23.84868606 18.19448552 -18.64762531 18 Lattice="27.687214800000003 0.0 0.0 0.0 27.687214800000003 0.0 0.0 0.0 27.687214800000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-238.73958137 molecule_idx=1728 crystal_idx=1497 pbc="F F F" H 12.43823015 16.39939562 -14.50368265 H 12.91519197 12.75927851 -16.58294204 H 13.15997518 15.45161310 -12.25137316 C 13.31104133 12.70017888 -15.57155652 O 13.33891462 13.92635672 -14.97686483 C 13.45609027 16.53895599 -14.11709656 H 13.50535135 17.51562139 -13.61885758 H 13.70075914 10.61809743 -15.48557930 C 13.73794914 11.56713875 -14.95265155 C 13.81636708 14.04346527 -13.69125432 C 13.83064113 15.43093767 -13.12747835 H 14.14204861 16.55413669 -14.97452804 C 14.23637325 11.61277958 -13.60949675 C 14.24717629 12.92993770 -13.00997019 O 14.70462599 13.06135348 -11.74055263 S 14.79521006 10.31102348 -12.70500794 H 14.83836926 15.59928121 -12.71379792 H 14.95628453 12.11104789 -11.49790901 21 Lattice="36.120546 0.0 0.0 0.0 36.120546 0.0 0.0 0.0 36.120546" Properties=species:S:1:pos:R:3 dft_energy_ryd=-302.12605088 molecule_idx=1729 crystal_idx=1498 pbc="F F F" H 15.78875001 22.17169711 -15.60930185 H 15.94131431 19.98550702 -17.26077217 H 16.40657216 16.13522477 -19.57589482 C 16.66188708 21.56049098 -15.81110790 H 16.87041173 13.94309220 -21.16735930 C 16.73930077 20.42269111 -16.67101366 C 17.36333787 15.69274822 -19.83084797 C 17.60750218 14.55361812 -20.65684181 C 17.91533140 21.73871119 -15.29022288 C 18.04486863 19.98548117 -16.61845786 O 18.00764318 18.05074695 -18.06540001 H 18.34955423 22.45189419 -14.59897776 C 18.59675434 16.12730341 -19.39716433 O 18.78203238 20.78689219 -15.76885272 C 18.74481203 18.91920052 -17.27636537 C 18.96448523 14.37143415 -20.67480305 C 18.99704048 17.19984043 -18.53350964 H 19.62178190 13.65317013 -21.15086576 O 19.59484092 15.32324488 -19.91078161 N 20.02798526 18.63072557 -17.26750055 N 20.19123952 17.51373137 -18.08140454 19 Lattice="27.8631738 0.0 0.0 0.0 27.8631738 0.0 0.0 0.0 27.8631738" Properties=species:S:1:pos:R:3 dft_energy_ryd=-282.98113018 molecule_idx=1730 crystal_idx=1499 pbc="F F F" H 11.46628061 16.19204970 -14.11203516 O 11.66100790 14.72374127 -16.10524990 N 12.21648523 15.50763628 -14.01178565 C 12.37703614 14.65123774 -15.10455038 H 12.63168275 12.31677346 -16.36112552 O 12.67624957 16.37599652 -11.93596396 C 12.94788401 15.56010575 -12.81374973 N 13.40315528 13.70481874 -14.98233771 C 13.58659652 12.80289591 -16.13315636 H 13.89865893 13.38455551 -17.00959587 C 14.03942885 14.54918468 -12.77217067 C 14.22673564 13.65165873 -13.86137498 H 14.35012703 12.06782765 -15.87139924 N 14.84105118 14.52254914 -11.69685721 N 15.21112241 12.72968991 -13.84352263 C 15.82416045 13.61194164 -11.69182161 C 15.99994185 12.72035489 -12.76112844 H 16.48334299 13.59265033 -10.82177457 H 16.80155371 11.97683322 -12.75290165 21 Lattice="27.60418332 0.0 0.0 0.0 27.60418332 0.0 0.0 0.0 27.60418332" Properties=species:S:1:pos:R:3 dft_energy_ryd=-280.61748196 molecule_idx=1731 crystal_idx=1500 pbc="F F F" S 10.31382516 14.67244394 -15.82391587 C 11.68443450 14.71770688 -14.90296057 H 11.81601819 16.78728553 -14.44629691 N 12.24688369 15.87308068 -14.32883379 H 12.36364461 12.75870440 -14.84958327 N 12.51396444 13.70847508 -14.52843147 H 12.86664903 13.30549191 -11.90600929 C 13.40940210 15.65499539 -13.64145484 C 13.68744643 14.15526641 -13.76318755 H 13.70534937 11.38366966 -13.19123229 C 13.83203782 13.40945217 -12.41860807 S 14.32835029 16.77315268 -12.86467114 C 14.47977122 12.07401158 -12.82301622 H 14.50770893 14.00936222 -11.79054983 H 14.90772538 13.89911278 -15.56897179 H 14.97658506 11.57905520 -11.97816144 C 15.02854833 13.83906646 -14.48019930 H 15.44423861 11.68575844 -14.76924366 C 15.46457747 12.43753179 -13.96928300 H 15.74518699 14.61363754 -14.17488566 H 16.49666965 12.48175641 -13.59952137 19 Lattice="29.809571400000003 0.0 0.0 0.0 29.809571400000003 0.0 0.0 0.0 29.809571400000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-205.30373083 molecule_idx=1732 crystal_idx=1501 pbc="F F F" H 12.75285979 16.99859395 -13.41296966 N 13.17385916 15.26504530 -14.42503137 N 13.48814811 16.45731708 -13.85342578 H 13.47820673 13.12909137 -15.61427538 H 14.18933331 11.24209919 -16.53146481 N 14.38519584 13.58033059 -15.52497697 C 14.36285005 14.81928959 -14.87345679 H 14.56115985 18.69484346 -12.99652381 C 14.81573755 16.77157656 -13.92124760 C 15.21853022 11.59570659 -16.68276905 H 15.41312839 11.68281351 -17.76089121 C 15.50215216 12.93781879 -16.02519126 C 15.36926095 18.02899950 -13.33100549 C 15.42377266 15.71394458 -14.59017300 H 15.97730428 18.57474748 -14.06628905 H 16.00819736 17.80949100 -12.46260474 H 15.92345943 10.85639336 -16.28155052 O 16.64420058 13.41178544 -15.95656716 H 16.46708707 15.58455630 -14.84402988 8 Lattice="18.5897376 0.0 0.0 0.0 18.5897376 0.0 0.0 0.0 18.5897376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-56.83411754 molecule_idx=1733 crystal_idx=1502 pbc="F F F" H 8.03739889 9.50990232 -8.33908273 H 8.44610912 9.75445154 -10.63756276 C 8.81415431 8.89337559 -8.79883414 H 8.89482925 7.87845648 -8.40598599 N 9.02994853 8.99758296 -10.26730398 C 10.02926918 9.57647655 -9.32894209 H 10.08977324 10.66349229 -9.23520325 H 10.98888629 9.05663107 -9.31745386 22 Lattice="32.0832792 0.0 0.0 0.0 32.0832792 0.0 0.0 0.0 32.0832792" Properties=species:S:1:pos:R:3 dft_energy_ryd=-298.59270198 molecule_idx=1734 crystal_idx=1503 pbc="F F F" H 13.38223781 18.79753901 -16.22512130 S 13.75494510 16.48955915 -18.09688918 H 14.53811321 19.31856076 -17.46592211 C 14.45127828 18.96122279 -16.42837847 H 14.85233862 19.71538788 -15.74001140 H 14.67351454 14.12698643 -17.73235642 H 15.36560041 12.78637292 -15.79750498 C 14.95131887 16.60466391 -16.92299402 N 15.20787657 17.73479458 -16.23465938 C 15.70292084 14.25742532 -17.37980994 C 16.16454484 13.12354584 -16.47141439 H 16.55235355 12.27241039 -17.04276117 N 15.76933682 15.49311623 -16.57855539 H 15.99028881 17.68532469 -15.55290161 H 16.36540139 14.35201255 -18.25561685 C 16.79434184 15.48041954 -15.61698435 N 17.15916705 16.50797528 -14.92961808 S 17.51694919 13.84759166 -15.47990831 H 18.02664906 15.46153655 -13.28549317 C 18.20123131 16.34749027 -13.92362831 H 18.22648662 17.24023824 -13.28629394 H 19.19370573 16.23642637 -14.39377767 21 Lattice="35.15893668 0.0 0.0 0.0 35.15893668 0.0 0.0 0.0 35.15893668" Properties=species:S:1:pos:R:3 dft_energy_ryd=-454.69974022 molecule_idx=1735 crystal_idx=1504 pbc="F F F" S 14.32733659 16.57714928 -18.94624285 S 14.73124258 14.17815282 -16.91663050 C 15.18965408 15.61423246 -17.77659938 C 15.60497192 17.80757043 -18.99251740 S 15.55111748 19.13438514 -19.96926909 C 16.18879105 14.15072402 -15.85152540 C 16.37152046 16.21547358 -17.44355951 O 16.39785281 13.29263067 -15.01432877 N 16.61512653 17.41999449 -18.10390805 H 16.74428188 19.95126755 -17.30285773 S 17.33969344 15.51508572 -16.18023018 C 17.72489938 19.50342833 -17.45149200 C 17.81916120 18.18019835 -17.89210515 H 18.82859743 21.25866013 -16.87940395 C 18.89701480 20.22680524 -17.22237638 C 19.06085789 17.57414634 -18.11369364 H 19.10718329 16.54821497 -18.47955673 C 20.14781794 19.63224939 -17.43200073 C 20.22843328 18.30791305 -17.87528360 H 21.05984444 20.20095167 -17.24781599 H 21.20137296 17.84753784 -18.04537461 15 Lattice="22.810478040000003 0.0 0.0 0.0 22.810478040000003 0.0 0.0 0.0 22.810478040000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-180.1496769 molecule_idx=1736 crystal_idx=1505 pbc="F F F" H 9.11992612 12.29398704 -10.95146672 C 10.16227398 12.36539920 -10.61172624 H 10.16200889 11.06090955 -13.32274434 H 10.18199802 12.09651930 -9.54783359 H 10.49880576 13.41256178 -10.71432006 N 10.98420183 11.45415938 -11.39030038 C 11.03918544 11.52233223 -12.84837862 H 11.13955252 12.56264887 -13.19995477 H 11.79402559 10.86946681 -8.95653998 C 12.16287542 10.87137513 -10.98807096 C 12.33902039 10.72835001 -13.15493523 N 12.50982339 10.79848447 -9.67033748 O 12.72571151 10.44898602 -14.28802400 N 12.95453163 10.39919782 -11.94651267 H 13.28989582 10.17945868 -9.47269111 10 Lattice="17.104167359999998 0.0 0.0 0.0 17.104167359999998 0.0 0.0 0.0 17.104167359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-137.79830245 molecule_idx=1737 crystal_idx=1505 pbc="F F F" H 6.64594659 8.84477040 -9.86217031 H 7.33463118 7.46042550 -8.93799821 O 7.45199710 9.56812568 -7.08519096 C 7.56722411 8.38153317 -9.48894938 H 8.25982378 8.18760015 -10.31942002 S 8.32131244 9.56217745 -8.31244796 H 9.41378220 7.55346013 -7.54255256 C 9.77242480 8.51489382 -7.93397569 H 10.37423340 8.37756877 -8.84281317 H 10.35351431 9.04433481 -7.16937166 23 Lattice="28.0169064 0.0 0.0 0.0 28.0169064 0.0 0.0 0.0 28.0169064" Properties=species:S:1:pos:R:3 dft_energy_ryd=-338.21944722 molecule_idx=1738 crystal_idx=1506 pbc="F F F" H 11.24600324 13.81505796 -12.68939493 O 11.74688516 15.25559877 -14.09470917 H 12.03437004 12.27882887 -14.63506485 C 12.11985759 14.11243828 -13.27823113 O 12.37616834 16.10283955 -16.11399201 C 12.48001968 15.22875206 -15.27881568 C 12.71035481 13.04392036 -14.24511976 O 13.20430005 13.86016399 -11.05228867 C 13.35624913 14.40434790 -12.36655911 C 13.37579631 14.00109536 -15.26693638 H 13.51635502 15.48363391 -12.25052557 H 13.55794159 13.59755005 -16.26734785 H 13.16505547 12.88813176 -11.15376010 O 13.78115330 12.42870028 -13.49543920 C 14.46901102 13.66504430 -13.14602962 C 14.71843882 14.31519159 -14.53778432 H 14.90660724 15.39611532 -14.45062153 H 15.36383391 13.43542368 -12.55730191 O 15.80172525 12.88373771 -16.20311904 C 15.91541244 13.65909094 -15.25009444 N 17.13002137 13.99212981 -14.70738703 H 17.22081796 14.70138783 -13.98894086 H 17.97013348 13.61733097 -15.13704806 24 Lattice="35.34669684 0.0 0.0 0.0 35.34669684 0.0 0.0 0.0 35.34669684" Properties=species:S:1:pos:R:3 dft_energy_ryd=-349.22236041 molecule_idx=1739 crystal_idx=1507 pbc="F F F" H 15.32097538 13.58024173 -20.35199969 S 16.25017364 16.25142564 -18.71985850 S 16.33641368 17.48458395 -15.84052326 C 16.35733460 13.69573928 -20.00015946 C 16.41372564 14.50869538 -18.74402508 C 16.44902775 16.13690617 -16.98636509 S 16.43468370 19.16109787 -17.00181368 N 16.59466484 13.97935982 -17.55195594 N 16.61590509 14.90960597 -16.54569263 H 16.76363865 12.70029754 -19.78201191 H 16.93895121 14.15771935 -20.80968387 H 17.62005398 21.68328482 -17.50486034 H 17.91414032 20.65832111 -18.94371323 H 18.11312492 20.78737301 -15.18625510 C 18.25416860 20.88843544 -17.92381905 C 18.25075818 19.63799998 -17.03154815 H 18.65107031 19.09777646 -14.95862776 C 18.71856204 19.97728858 -15.61443024 H 18.78810222 18.29714138 -18.66762048 H 19.02903564 17.60142524 -17.04111023 C 19.09948468 18.52074108 -17.63878973 H 19.28436105 21.27024855 -17.98235409 H 19.77092754 20.30149956 -15.64785933 H 20.15462938 18.83670504 -17.64883607 9 Lattice="16.52855652 0.0 0.0 0.0 16.52855652 0.0 0.0 0.0 16.52855652" Properties=species:S:1:pos:R:3 dft_energy_ryd=-71.55340443 molecule_idx=1740 crystal_idx=1508 pbc="F F F" H 6.59555307 8.97506493 -7.91680404 C 7.69068096 8.99174285 -7.81819330 H 7.94990632 8.95855167 -6.75083672 H 7.93604160 6.85868719 -8.09895510 H 7.98404990 7.81677010 -9.61269304 H 8.07064976 9.93128400 -8.24369184 C 8.29060933 7.80290905 -8.55076629 O 9.73180022 7.89323357 -8.44696016 H 10.10747570 7.12852358 -8.91786645 12 Lattice="24.046107120000002 0.0 0.0 0.0 24.046107120000002 0.0 0.0 0.0 24.046107120000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-271.71265151 molecule_idx=1741 crystal_idx=1508 pbc="F F F" O 10.04167495 14.57627738 -11.90320285 O 10.70001434 14.15575107 -9.82352445 N 10.69149007 13.92651922 -11.05037968 C 11.48012153 12.84058478 -11.52898782 S 11.51533823 12.44086945 -13.22798321 C 12.27316001 11.98156278 -10.79782199 H 12.40117445 12.05162924 -9.71928744 C 12.60679286 11.13237942 -12.80912812 H 12.80322671 10.30225185 -14.70109089 N 12.90910925 11.01430329 -11.51534534 N 13.14337633 10.30780666 -13.74797446 H 13.67306869 9.50861222 -13.41382114 56 Lattice="37.39242528 0.0 0.0 0.0 37.39242528 0.0 0.0 0.0 37.39242528" Properties=species:S:1:pos:R:3 dft_energy_ryd=-311.19662067 molecule_idx=1742 crystal_idx=1509 pbc="F F F" H 15.47439535 19.83501333 -16.93348398 H 15.61406818 17.97396789 -16.51301056 H 16.12530406 20.82906335 -18.25072011 H 16.22296007 19.43683285 -19.94504126 C 16.34272251 20.42135548 -17.25030949 H 16.40442705 17.12576605 -19.41212952 H 16.43109033 21.28908583 -16.57501780 H 16.47110851 16.58833970 -17.21585959 C 16.57482297 17.44921241 -16.53589160 H 16.75597790 17.02748641 -15.53249605 H 16.91071196 20.34608077 -22.16504730 C 17.06680883 18.94026133 -20.42385108 H 17.17166497 21.49966490 -20.11989060 C 17.18143364 17.48584081 -20.08720222 H 17.29963720 15.46122677 -21.04622943 C 17.48254580 19.50729610 -21.76293135 C 17.63502138 19.64031190 -17.25888632 H 17.64382537 15.36476051 -18.69513130 C 17.73800988 18.32273911 -16.94465252 C 17.73057724 16.46401406 -21.05689409 H 17.88600460 18.82336077 -22.50859951 H 18.06982937 16.81016789 -22.03255018 H 18.09368625 22.39779727 -18.23138900 C 18.23415587 21.22343970 -20.03515755 C 18.33115668 19.77575707 -20.51378127 C 18.55629100 16.89235845 -19.83691958 H 18.62313199 15.52040450 -16.63169811 C 18.65234896 15.79994538 -18.77248038 C 18.73528747 21.58769089 -18.61515339 H 18.76449270 21.86722754 -20.75593774 C 18.83134936 20.49529190 -17.55071664 C 19.05648608 17.61187480 -16.87383734 C 19.15348002 16.16419434 -17.35247457 H 19.29394192 14.98983825 -19.15624833 H 19.31779629 20.57745872 -15.35508384 H 19.50162444 18.56427783 -14.87902877 C 19.65704760 20.92362584 -16.33073801 C 19.64961902 19.06492882 -20.44298681 H 19.74380649 22.02287537 -18.69250435 C 19.75260867 17.74726793 -20.12874569 C 19.90509132 17.88032914 -15.62468467 H 20.08799046 21.92640441 -16.34139730 C 20.20619865 19.90179152 -17.30042128 H 20.21596607 15.88796197 -17.26774351 C 20.32083097 18.44738163 -16.96376111 H 20.47692221 17.04154313 -15.22257740 H 20.63164805 20.36012589 -21.85515282 C 20.81282315 19.93840641 -20.85174309 H 20.91652279 20.79929765 -20.17179040 H 20.95652742 16.09854118 -20.81261109 H 20.98320109 20.26186631 -17.97550258 C 21.04490582 16.96628002 -20.13732632 H 21.16466853 17.95079970 -17.44258653 H 21.26233028 16.55857025 -19.13691168 H 21.77357100 19.41366791 -20.87460237 H 21.91322904 17.55261488 -20.45416503 13 Lattice="22.11436836 0.0 0.0 0.0 22.11436836 0.0 0.0 0.0 22.11436836" Properties=species:S:1:pos:R:3 dft_energy_ryd=-306.39105456 molecule_idx=1743 crystal_idx=1510 pbc="F F F" H 8.36440585 9.81578103 -10.82509963 C 9.46326066 9.84335951 -10.79202464 H 9.84180162 8.86361068 -10.46295989 S 9.85906734 11.14001114 -9.60763894 S 10.15088512 10.00845215 -12.52063304 S 10.42445215 11.99233697 -12.85554010 C 11.68914936 11.19262456 -9.70199881 H 12.04009163 10.27927847 -10.20338710 H 12.07695164 11.21318720 -8.67540954 C 12.15499548 12.25409188 -12.25025039 S 12.39292460 12.66908060 -10.50523165 H 12.55553759 13.10995086 -12.81459652 H 12.71753078 11.34928877 -12.51628365 23 Lattice="28.795253759999998 0.0 0.0 0.0 28.795253759999998 0.0 0.0 0.0 28.795253759999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-543.0701669 molecule_idx=1744 crystal_idx=1511 pbc="F F F" O 10.76552162 14.35193734 -14.45255799 O 11.48269848 13.60399750 -16.40741025 N 11.60766924 13.89709340 -15.21425182 O 12.09683131 11.53207240 -13.99369971 C 13.03189086 13.60541105 -14.66843245 N 13.08822379 12.05405775 -14.49246532 N 13.19359549 14.25992398 -13.27290273 O 13.10838745 15.48508270 -13.28986974 O 13.43804967 13.52774211 -12.31719918 H 13.85949476 15.16965738 -15.88429943 H 14.07703023 13.52296738 -16.52616076 C 14.10965563 14.13444547 -15.61662191 O 14.12695656 11.50639419 -14.86363421 N 15.42972746 14.07572608 -14.96585893 H 16.05759383 13.43651443 -15.45515246 N 16.02945006 15.31047330 -14.79112919 H 16.02952180 14.30132426 -12.35125390 N 16.25246392 15.29049023 -12.39376549 C 16.42900573 15.86892184 -13.61084831 N 16.31609079 16.20161200 -15.81799407 H 16.76433727 15.69521132 -11.61830867 N 16.96123253 17.06466441 -13.87471086 N 16.86158357 17.22129147 -15.23848457 40 Lattice="39.1004712 0.0 0.0 0.0 39.1004712 0.0 0.0 0.0 39.1004712" Properties=species:S:1:pos:R:3 dft_energy_ryd=-841.10025868 molecule_idx=1745 crystal_idx=1512 pbc="F F F" C 16.74917652 20.01542982 -19.05389411 C 16.74920730 19.08942345 -20.04515573 S 16.92859925 19.60259043 -17.34361934 S 16.93081425 19.50091200 -21.75544008 S 16.94418913 21.74721162 -19.33254257 S 16.94087585 17.35745755 -19.76529619 C 18.13101037 20.89347963 -17.08755373 C 18.13011970 18.20681100 -22.01079078 C 18.14787232 17.21342714 -21.07210618 C 18.15165374 21.88736902 -18.02545346 H 19.06702856 18.38003671 -15.97737233 H 19.06980594 20.71742960 -23.12452683 S 19.15121760 18.30262340 -23.42568492 S 19.15219310 20.79433903 -15.67295241 H 19.21586190 17.13843555 -18.19247523 H 19.21998549 21.95565618 -20.89839256 S 19.27499209 15.87166370 -21.00419088 S 19.28303791 23.22569132 -18.09064153 C 19.87939539 19.11456151 -15.90893211 C 19.88116962 19.98151623 -23.19127811 H 20.00742748 23.53734735 -21.08044978 H 20.00427242 15.55702915 -18.01193616 C 20.15217575 22.50976628 -20.72177556 C 20.14774427 16.58444598 -18.37145612 H 20.44131141 18.92313832 -14.98423329 H 20.44400815 20.17064646 -24.11578984 H 20.23698719 19.31438037 -18.04425403 H 20.23701141 19.78098277 -21.05584902 C 20.53313086 16.58783779 -19.85252245 C 20.54014081 22.50661751 -19.24145061 C 20.78955302 19.03427689 -17.13460467 C 20.79038616 20.06127216 -21.96479701 H 20.75618234 17.60349152 -20.20595245 H 20.76220653 21.49091297 -18.88730926 H 21.42880954 15.97086699 -20.01410248 H 21.43649269 23.12290336 -19.08099415 S 21.47383771 17.35034230 -17.35736672 S 21.47575783 21.74448121 -21.73965662 H 21.64281434 19.71848690 -17.03211037 H 21.64335807 19.37652285 -22.06690454 15 Lattice="20.689179839999998 0.0 0.0 0.0 20.689179839999998 0.0 0.0 0.0 20.689179839999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-210.34655501 molecule_idx=1746 crystal_idx=1513 pbc="F F F" H 8.14947591 11.09221673 -9.35759170 H 8.21292670 9.39720390 -11.24694227 H 8.98705959 11.72258120 -10.80102515 H 9.05355765 8.81417388 -9.77863024 C 9.03393553 10.97722269 -9.99465132 C 9.08346134 9.55889866 -10.59615092 N 10.21523769 11.29540199 -9.16385817 H 10.20241783 10.74545477 -8.29760143 N 10.29991981 9.44393677 -11.40664585 H 10.44763720 8.61323048 -11.97102094 N 11.36740355 10.92581098 -9.88036684 C 11.42780914 10.06391897 -10.93152486 N 12.60421040 11.49511816 -9.70471598 N 12.67739296 10.04820824 -11.39829940 N 13.36586052 10.93492836 -10.59928066 11 Lattice="21.30786756 0.0 0.0 0.0 21.30786756 0.0 0.0 0.0 21.30786756" Properties=species:S:1:pos:R:3 dft_energy_ryd=-262.69407401 molecule_idx=1747 crystal_idx=1513 pbc="F F F" H 8.37942590 9.25985992 -10.78516817 N 9.27828581 9.73320228 -10.79908146 N 9.50080065 10.79069697 -9.97359607 C 10.36545955 9.38996290 -11.63119911 O 10.45589192 8.49743768 -12.46335882 C 10.73073969 11.13991002 -10.26289119 O 10.86267495 12.89413404 -8.76236905 N 11.30821248 10.36098086 -11.23157563 N 11.44224638 12.23742779 -9.63200215 H 12.25062221 10.46996547 -11.59390501 O 12.60879235 12.40957396 -10.04800518 26 Lattice="35.824405680000005 0.0 0.0 0.0 35.824405680000005 0.0 0.0 0.0 35.824405680000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.79162274 molecule_idx=1748 crystal_idx=1514 pbc="F F F" H 15.17704301 20.23955758 -21.42361537 N 15.92884586 20.61010704 -20.83484165 H 16.61035579 21.07662848 -21.44387028 N 16.55018566 19.51066975 -20.24442828 N 16.71827416 18.34612430 -20.90136968 H 16.91457515 14.74801550 -20.78827906 N 16.97472507 19.60271952 -18.95894561 C 17.31205750 17.58296424 -19.94851587 C 17.47157880 18.35908203 -18.78626881 H 17.81965205 19.95370162 -16.69461189 C 17.83978941 16.29170626 -19.62861684 C 17.91925479 15.06224840 -20.46813633 N 18.06742004 17.56849999 -17.83295357 C 18.23214978 19.19252973 -16.03401781 N 18.28352785 16.30692692 -18.36648032 H 18.38230858 14.24991379 -19.89666330 C 18.41729237 17.87993255 -16.49880398 H 18.43715224 20.53018935 -14.36325554 H 18.50812567 15.24246121 -21.37992002 C 18.58150544 19.50956055 -14.71921848 C 18.94101486 16.88953851 -15.65265048 H 19.06954405 15.87802757 -16.03113944 C 19.11244094 18.53387221 -13.86873928 C 19.28570572 17.22798362 -14.34307736 H 19.38813306 18.78337081 -12.84482266 H 19.69500067 16.46132690 -13.68441673 31 Lattice="32.54908104 0.0 0.0 0.0 32.54908104 0.0 0.0 0.0 32.54908104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-361.37303651 molecule_idx=1749 crystal_idx=1515 pbc="F F F" H 14.24735130 13.72225126 -18.82391001 H 14.34821925 15.05926377 -16.68793262 H 14.41751133 15.64293897 -20.30316127 H 14.60481736 16.55237003 -18.75772954 H 14.61364014 18.29538377 -14.81528931 H 14.58933993 15.83867566 -14.88567003 H 14.77038709 17.74989514 -13.12749354 C 15.00114924 15.73288143 -19.37610133 C 15.08042801 14.40045529 -18.60203512 C 15.26123784 14.59889334 -17.09323967 C 15.27026394 17.76710343 -14.10843367 H 15.35958152 13.60210079 -16.63211476 C 15.53026798 16.32190012 -14.59827207 H 15.93550842 15.73818263 -13.75264079 O 16.28793379 13.79860620 -19.14896741 O 16.38109602 16.01532097 -19.73741892 H 16.45111288 19.58047597 -13.72206667 C 16.49553254 15.44253982 -16.77850633 C 16.57476429 16.25237162 -15.69151719 C 16.59192439 18.53455646 -14.02221559 C 17.15696004 14.92931353 -19.19621262 O 17.20446656 18.54009275 -15.34067404 H 17.22500336 17.20290049 -12.37359392 C 17.60876515 15.31594864 -17.77344287 C 17.66048989 17.80403673 -13.18791191 C 17.73214054 17.20668147 -15.43276510 H 18.01946544 14.72176515 -19.84140571 H 18.40901603 18.50059399 -12.78101105 O 18.31631237 16.92579414 -14.13811129 H 18.51285940 17.18219279 -16.19391951 O 18.80994961 15.49200944 -17.54373179 26 Lattice="32.67471312 0.0 0.0 0.0 32.67471312 0.0 0.0 0.0 32.67471312" Properties=species:S:1:pos:R:3 dft_energy_ryd=-271.02564148 molecule_idx=1750 crystal_idx=1516 pbc="F F F" H 13.53948146 13.11268913 -17.82177505 H 14.34870333 18.22112184 -14.93364955 H 14.47043376 15.00100051 -16.45076166 C 14.55578294 13.48008742 -17.92991450 C 15.05866716 14.48491936 -17.20064900 H 15.09792586 17.32392926 -13.57972014 O 15.26231541 12.78054040 -18.91410565 C 15.25024660 18.12647251 -14.31389440 H 15.40502643 19.07051605 -13.77450061 H 15.74685794 19.01622498 -16.84658107 O 16.11464561 16.56079494 -15.85200988 N 16.39858762 14.92213120 -17.38523950 C 16.47762807 17.84300477 -15.17864534 C 16.60640425 13.16703612 -19.01367227 C 16.65764462 18.93469699 -16.23590075 H 16.82638278 19.89802602 -15.73397506 C 16.98771618 16.00488713 -16.74856363 H 17.15617383 12.56038108 -19.72705323 C 17.15921738 14.16342696 -18.31347016 H 17.51404498 18.71328494 -16.88264688 H 17.56010979 16.83287688 -13.59037174 C 17.71598837 17.66053971 -14.29713824 H 17.87172781 18.58385627 -13.71932824 O 18.14383118 16.37368151 -16.98408149 H 18.20434120 14.44163362 -18.40447284 H 18.60479982 17.45692476 -14.90256334 36 Lattice="40.68082116 0.0 0.0 0.0 40.68082116 0.0 0.0 0.0 40.68082116" Properties=species:S:1:pos:R:3 dft_energy_ryd=-327.71062948 molecule_idx=1751 crystal_idx=1517 pbc="F F F" H 16.09982561 20.17097514 -18.35904054 H 15.99462678 18.36222657 -16.64783357 C 16.91439418 18.54298273 -17.20512736 C 16.97144836 19.54565755 -18.15693505 H 17.30820164 21.40995035 -20.07247919 C 18.05773803 17.75278248 -16.95445056 H 18.02287860 16.97647043 -16.18954199 C 18.15714570 19.78322527 -18.89909817 C 18.19988941 20.80944771 -19.89168663 O 18.30841291 23.01552527 -21.58735408 H 18.27317181 23.51570716 -22.42377091 C 19.22458504 17.95712806 -17.67461222 C 19.30921880 18.95965747 -18.67390687 H 19.23903234 21.52131289 -22.71508393 C 19.33387788 21.04316145 -20.62581315 C 19.36558255 22.05385992 -21.74986984 H 20.09104569 17.33544348 -17.45534265 H 20.52092434 24.56778105 -22.48274608 C 20.49683225 19.18334584 -19.47604204 C 20.51655074 20.25581331 -20.40457593 C 20.73645908 22.74169929 -21.80188913 H 20.88262382 23.25641483 -20.83245653 O 20.76996809 23.71180345 -22.87239451 C 21.64286905 18.32716685 -19.40537494 C 21.70794199 20.52233455 -21.17359629 H 21.63948482 17.48710820 -18.71319365 C 21.82093094 21.70126405 -21.96433882 C 22.73092563 18.50522641 -20.22258574 C 22.80558837 19.61029355 -21.12456757 C 22.93259513 21.89585134 -22.76884767 H 22.98712043 22.79226112 -23.38474025 H 23.56769107 17.80486774 -20.18452429 C 23.93548540 19.84210322 -21.94956977 C 23.98253662 20.94917227 -22.77951671 H 24.84540600 21.11414721 -23.42537917 H 24.76763829 19.13647919 -21.91236153 19 Lattice="26.12903832 0.0 0.0 0.0 26.12903832 0.0 0.0 0.0 26.12903832" Properties=species:S:1:pos:R:3 dft_energy_ryd=-292.57131198 molecule_idx=1752 crystal_idx=1518 pbc="F F F" O 10.92137712 12.08292260 -11.62534725 H 11.46580558 12.26570001 -10.83620797 H 11.12437883 13.16510597 -14.82501721 H 11.12941740 11.07163787 -13.39102248 C 11.73809174 11.28360597 -12.50227740 H 12.01287849 10.32767736 -12.02440059 O 12.08431297 13.05054666 -14.93377060 H 12.02822933 13.93002246 -13.01978895 C 12.69568500 13.32997638 -13.66048985 C 13.01275051 12.01185769 -12.91645539 H 13.60729640 11.37236035 -13.58922507 O 13.73634484 12.29700139 -11.69273414 H 13.65939039 15.41903300 -12.32269165 C 13.99523964 14.08546741 -13.90073653 N 14.13351577 15.25230382 -13.20810891 O 14.91929091 13.70100477 -14.64906466 H 14.66497629 12.47597489 -11.92649516 H 15.84467700 15.22686319 -13.91246777 O 15.40969225 15.83428882 -13.24704903 18 Lattice="22.79333196 0.0 0.0 0.0 22.79333196 0.0 0.0 0.0 22.79333196" Properties=species:S:1:pos:R:3 dft_energy_ryd=-163.41566237 molecule_idx=1753 crystal_idx=1519 pbc="F F F" H 9.56944941 9.35232488 -11.74746896 H 10.03848489 12.50940140 -12.20030556 H 10.12019338 10.14604558 -9.60909921 N 10.13928172 10.20016945 -11.81814697 N 10.27091916 13.09614162 -11.38532435 H 10.33752129 12.52908052 -9.28773868 C 10.52382222 10.68771177 -10.46700870 C 10.62853798 12.17575821 -10.28007018 H 11.35666936 11.56706397 -13.33099640 C 11.51950498 9.94750049 -11.32827388 C 11.70219049 12.92747765 -11.03086904 H 11.76414647 8.92546176 -11.03038363 H 12.12371621 13.81475208 -10.55177016 N 12.37616300 11.55307077 -13.18131691 C 12.63802602 10.68473951 -12.00907190 C 12.70221991 12.18796263 -11.88056165 H 13.57319731 10.12233660 -12.06774193 H 13.69282135 12.64986632 -11.87071713 18 Lattice="24.17126292 0.0 0.0 0.0 24.17126292 0.0 0.0 0.0 24.17126292" Properties=species:S:1:pos:R:3 dft_energy_ryd=-82.60612855 molecule_idx=1754 crystal_idx=1520 pbc="F F F" H 9.62362341 12.73528264 -11.40470525 H 10.58503122 13.76071461 -13.58195250 H 10.67749999 14.01763414 -10.80614207 C 10.64495628 12.94111304 -11.04080812 H 10.78368924 12.38774043 -10.10619460 C 11.62368437 13.61233649 -13.24288303 C 11.66144652 12.61085848 -12.11012388 H 11.93724791 10.82964630 -10.05165926 H 11.97677331 14.59699288 -12.89009862 H 12.18809223 9.56791399 -11.27476591 H 12.22771464 13.33527668 -14.11320725 C 12.50346462 11.55404776 -12.05477037 C 12.54122763 10.55256579 -10.92201236 H 13.38114765 11.77711767 -14.05873781 C 13.51993873 11.22379248 -13.12410485 H 13.48744128 10.14726022 -13.35872688 H 13.57988778 10.40415225 -10.58298599 H 14.54127546 11.42969645 -12.76026359 32 Lattice="40.68415512000001 0.0 0.0 0.0 40.68415512000001 0.0 0.0 0.0 40.68415512000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-423.54252574 molecule_idx=1755 crystal_idx=1521 pbc="F F F" N 17.05356125 20.89699700 -23.79675000 N 17.57403671 20.12505145 -23.12364052 N 17.98167697 19.22648478 -22.37214674 O 19.18424841 17.49426806 -20.25838646 H 19.35561771 19.17377847 -24.72940821 C 19.37078795 19.33451516 -21.90140183 C 19.41183963 18.67955059 -20.47950141 O 19.71704992 20.75080000 -21.68532817 C 19.80751880 19.75690089 -19.57734470 H 19.92617935 18.87793239 -17.60497725 C 19.97728660 20.92361475 -20.35273778 C 20.05963479 19.77836399 -18.20744054 H 20.11310705 17.63705600 -22.90006393 C 20.33523026 19.31881535 -24.25577121 C 20.39571208 22.13209741 -19.81121738 C 20.40156522 18.69944150 -22.85463678 C 20.49475048 20.97526109 -17.61472663 H 20.52513221 23.03033541 -20.41105929 H 20.54939702 20.39554544 -24.20787231 C 20.65632179 22.13549511 -18.43618056 H 20.67863549 20.22324985 -15.57867831 C 20.80314034 21.10080801 -16.21773676 H 21.09026043 18.85117486 -24.90172302 O 21.08631374 23.31918897 -17.90491227 C 21.24284344 22.27561848 -15.69458740 C 21.41639897 23.46268084 -16.51376613 H 21.48714796 22.39193157 -14.64094087 O 21.80416475 24.56168609 -16.15986636 C 21.81916014 18.81172901 -22.26955413 H 21.90017616 18.32965588 -21.28584283 H 22.10920662 19.86709051 -22.16837596 H 22.53442583 18.32540920 -22.94595243 28 Lattice="28.934486279999998 0.0 0.0 0.0 28.934486279999998 0.0 0.0 0.0 28.934486279999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-398.19769444 molecule_idx=1756 crystal_idx=1522 pbc="F F F" H 11.65337828 16.53081362 -15.73328936 O 12.08846224 15.65213561 -15.77904595 H 12.17860548 12.98478185 -13.55019507 H 12.53216113 14.94328848 -11.66493847 H 12.73917601 12.94633183 -16.19957717 C 12.98046699 15.62478063 -14.72596665 C 13.14467025 13.46852524 -13.37115977 O 13.07539153 16.55399086 -13.93700811 C 13.31197032 14.35102513 -12.13452943 C 13.68677841 13.44965288 -15.98583631 C 13.69742036 14.29210865 -14.63701720 H 13.75701653 14.90290942 -17.80798478 O 14.18609646 12.49302616 -13.18345686 C 14.30792128 14.33053732 -17.06864506 C 14.62394510 14.33052669 -11.86338257 O 14.74591023 12.49302109 -15.74851203 H 15.17499012 14.90292521 -11.12396603 C 15.23455291 14.29210017 -14.29496542 C 15.24522395 13.44966623 -12.94613217 C 15.62014040 14.35104964 -16.79744185 O 15.85660196 16.55394316 -14.99498657 C 15.78731592 13.46852385 -15.56081407 C 15.95152732 15.62484513 -14.20611792 H 16.19281734 12.94633898 -12.73240954 H 16.39980434 14.94327129 -17.26702381 H 16.75338905 12.98477370 -15.38178687 O 16.84350236 15.65212744 -13.15299268 H 17.27863355 16.53084956 -13.19868804 23 Lattice="35.92537704 0.0 0.0 0.0 35.92537704 0.0 0.0 0.0 35.92537704" Properties=species:S:1:pos:R:3 dft_energy_ryd=-357.28110229 molecule_idx=1757 crystal_idx=1523 pbc="F F F" H 14.81365006 19.99621674 -20.86115158 C 15.61907498 19.26215947 -20.77261722 N 15.58279630 18.47801114 -19.68491936 H 16.65834180 19.82771215 -22.60237873 C 16.62825340 19.16627580 -21.73830411 C 16.58362890 17.57296340 -19.58318784 S 16.52860338 16.64669863 -18.08581341 H 17.59362723 17.22145943 -13.71066061 C 17.58506966 18.16965034 -21.54123252 N 17.57431395 17.35255347 -20.47189495 C 18.34483963 17.64683003 -14.38111931 H 18.15406219 15.13823526 -17.28122919 H 18.39399951 18.00965306 -22.25915878 N 18.48088953 17.04190683 -15.57481543 C 18.15299864 15.82599712 -18.13450314 H 18.27566418 15.28800303 -19.08197662 H 18.98084199 19.23718075 -13.04200192 C 19.11043521 18.75132160 -14.00690669 C 19.39501390 17.58729804 -16.40275912 S 19.58355899 16.94913154 -18.03268646 C 20.06119105 19.19553259 -14.93347038 N 20.21577989 18.63115177 -16.14043086 H 20.71899583 20.03968809 -14.71241199 23 Lattice="35.92537704 0.0 0.0 0.0 35.92537704 0.0 0.0 0.0 35.92537704" Properties=species:S:1:pos:R:3 dft_energy_ryd=-357.28110229 molecule_idx=1758 crystal_idx=1523 pbc="F F F" H 14.81365006 15.91992502 -20.86115158 C 15.61907498 16.65398229 -20.77261722 N 15.58279630 17.43813062 -19.68491936 H 16.65834180 16.08842961 -22.60237873 C 16.62825340 16.74986596 -21.73830411 C 16.58362890 18.34317836 -19.58318784 S 16.52860338 19.26944313 -18.08581341 H 17.59362723 18.69468233 -13.71066061 C 17.58506966 17.74649142 -21.54123252 N 17.57431395 18.56358829 -20.47189495 C 18.34483963 18.26931173 -14.38111931 H 18.15406219 20.77790650 -17.28122919 H 18.39399951 17.90648870 -22.25915878 N 18.48088953 18.87423493 -15.57481543 C 18.15299864 20.09014464 -18.13450314 H 18.27566418 20.62813873 -19.08197662 H 18.98084199 16.67896101 -13.04200192 C 19.11043521 17.16482016 -14.00690669 C 19.39501390 18.32884372 -16.40275912 S 19.58355899 18.96701022 -18.03268646 C 20.06119105 16.72060917 -14.93347038 N 20.21577989 17.28498999 -16.14043086 H 20.71899583 15.87645367 -14.71241199 14 Lattice="19.9053288 0.0 0.0 0.0 19.9053288 0.0 0.0 0.0 19.9053288" Properties=species:S:1:pos:R:3 dft_energy_ryd=-274.12260158 molecule_idx=1759 crystal_idx=1524 pbc="F F F" O 7.51336553 8.06790541 -9.98609334 O 8.17425270 10.03878569 -11.42581192 S 8.41776815 9.12474238 -10.32927703 O 8.66521891 9.98071359 -8.97977900 H 9.41281689 11.69990871 -9.92715828 C 9.72421872 11.00145856 -9.13684125 H 9.74012964 11.51591236 -8.16955373 O 9.87232908 8.44600590 -10.52651847 H 10.73842805 10.02775838 -11.60422205 C 10.95241671 9.44217470 -10.69816793 C 11.05584384 10.32238050 -9.45334555 H 11.36948157 9.71188694 -8.59521692 H 11.82121739 11.09502612 -9.62554486 H 11.84998944 8.83281733 -10.84994626 32 Lattice="41.23732788 0.0 0.0 0.0 41.23732788 0.0 0.0 0.0 41.23732788" Properties=species:S:1:pos:R:3 dft_energy_ryd=-349.38732886 molecule_idx=1760 crystal_idx=1525 pbc="F F F" H 16.53356316 17.45297720 -19.24402243 H 16.73721018 17.67683445 -21.02690785 C 17.25130888 17.54502715 -20.06585174 H 17.89565858 16.65774472 -20.12685292 O 18.03668780 18.72254457 -19.73833763 C 19.02693211 19.03989432 -20.60509331 N 19.17722499 18.28642627 -21.70801994 H 19.16575990 24.43170668 -18.22817813 H 19.45865141 22.95845353 -20.22365624 N 19.75812059 20.09925663 -20.22946436 C 20.06553923 23.82394432 -18.32977206 C 20.19467235 18.70884871 -22.48218912 C 20.22867003 23.01185057 -19.45540692 O 20.35832239 17.96825266 -23.60487432 C 20.75827226 20.39737676 -21.08803918 H 20.91499741 24.48018139 -16.44905486 N 21.01534766 19.73717891 -22.25570103 C 21.04880225 23.85675244 -17.33325788 H 21.27445862 19.39899492 -24.84577631 C 21.38579317 22.23441334 -19.58928241 H 21.38149494 17.66012674 -25.32744655 C 21.42970677 18.36991950 -24.49467662 N 21.60290628 21.42579448 -20.75674903 C 22.20270478 23.07729525 -17.46957568 H 22.49106229 22.63828923 -22.25654656 C 22.37406240 22.27088181 -18.59792264 H 22.39999389 18.30584555 -23.98375526 C 22.74227763 21.78090545 -21.61082941 H 22.96651587 23.08745590 -16.69179337 H 23.00713783 20.92409587 -22.23761990 H 23.26477780 21.65154666 -18.70938643 H 23.59131183 22.05912922 -20.97390500 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1761 crystal_idx=1526 pbc="F F F" H 4.79874550 4.87018257 -5.75808382 H 4.98762977 5.44882341 -4.34396365 O 5.21362473 4.68099402 -4.89795255 15 Lattice="27.39779532 0.0 0.0 0.0 27.39779532 0.0 0.0 0.0 27.39779532" Properties=species:S:1:pos:R:3 dft_energy_ryd=-287.79722726 molecule_idx=1762 crystal_idx=1526 pbc="F F F" H 10.44063288 15.40300286 -14.11212857 O 11.27133741 15.09632605 -13.68824801 O 11.37167946 14.00389278 -15.69695121 C 11.85649389 14.26292685 -14.59839947 C 13.15040032 13.68463050 -14.15032001 N 13.64014018 14.01943441 -12.99677768 O 13.49271301 11.48110431 -15.06998412 C 13.77942636 12.66572333 -15.07818666 H 14.59542350 13.76746213 -10.68480576 O 14.70076319 13.24237589 -15.90028430 O 14.83735771 13.38560598 -12.73660793 H 15.04967110 12.52769411 -16.47839130 C 15.36454985 13.85022180 -11.46396963 H 15.70632233 14.89022129 -11.56019616 H 16.20889505 13.18518397 -11.25055540 12 Lattice="20.936633760000003 0.0 0.0 0.0 20.936633760000003 0.0 0.0 0.0 20.936633760000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-193.32656416 molecule_idx=1763 crystal_idx=1527 pbc="F F F" O 8.47032116 10.11487399 -12.59541465 C 9.34412771 10.39663190 -11.76440615 N 9.72088243 9.52924550 -10.73164888 H 9.82347523 12.39650870 -12.62079270 C 10.06003130 11.69698953 -11.81805638 C 10.62511703 9.95500326 -9.87891980 N 10.95421466 12.08634650 -10.95559305 H 10.62770968 8.21995464 -8.84488568 N 11.23085279 11.19122078 -9.96587965 N 10.97929555 9.17294618 -8.80591065 H 11.87441049 9.31263863 -8.34921146 H 11.88766086 11.52573935 -9.26737984 14 Lattice="24.447717 0.0 0.0 0.0 24.447717 0.0 0.0 0.0 24.447717" Properties=species:S:1:pos:R:3 dft_energy_ryd=-186.70234575 molecule_idx=1764 crystal_idx=1528 pbc="F F F" S 9.79801934 10.59920148 -11.92341667 H 10.53154703 11.34811926 -14.67454897 C 11.00770381 11.48419624 -12.64237328 N 11.18090855 11.72354200 -13.99273810 H 11.49303425 11.71755869 -10.12155889 N 12.09078921 12.16077677 -12.05229588 C 12.30248852 12.50684292 -14.23947706 C 12.32032419 12.17454685 -10.66731647 H 12.59205996 12.80953806 -15.23705615 C 12.87113885 12.77994541 -13.03740683 C 13.41559930 12.67088997 -10.07909461 H 13.49595754 12.64509029 -8.99486301 H 13.74072562 13.37371025 -12.78881721 H 14.24931647 13.09565455 -10.63864956 9 Lattice="16.0749792 0.0 0.0 0.0 16.0749792 0.0 0.0 0.0 16.0749792" Properties=species:S:1:pos:R:3 dft_energy_ryd=-152.58297201 molecule_idx=1765 crystal_idx=1529 pbc="F F F" H 6.32674861 8.29057670 -9.58949103 C 7.14145132 8.30055760 -8.87322440 H 7.31742683 6.21997380 -8.33277718 N 7.63853884 7.17711717 -8.24654919 N 7.77403813 9.38784430 -8.50425913 C 8.68864783 7.56003150 -7.38269296 N 8.71536113 8.93331541 -7.60455595 H 9.33164286 9.58848190 -7.13806992 O 9.38176829 6.85772538 -6.64400401 19 Lattice="22.20110424 0.0 0.0 0.0 22.20110424 0.0 0.0 0.0 22.20110424" Properties=species:S:1:pos:R:3 dft_energy_ryd=-181.58526897 molecule_idx=1766 crystal_idx=1530 pbc="F F F" H 9.93198681 9.72667661 -12.77752436 H 9.28788940 10.49176968 -10.25433357 H 9.33013850 12.20224651 -12.15206874 H 10.07377761 10.96387749 -8.72716983 N 9.92043033 11.55447844 -12.67708124 H 10.02787171 11.92248365 -13.62330229 C 10.25863140 10.64239681 -9.76144880 H 10.61023257 12.66257701 -10.43765644 H 10.77719292 9.67272447 -9.72909780 O 10.70983227 9.09787993 -12.66317584 C 11.11986186 11.68274960 -10.49479532 C 11.23645880 11.37739364 -12.01357902 C 11.70316887 9.92091479 -12.23597647 H 12.01334334 12.03464559 -12.43587765 H 12.39089752 12.08087632 -8.78066764 C 12.49989281 11.82329545 -9.84354900 H 13.05895335 10.88181079 -9.92622132 O 12.84210828 9.53312912 -12.01679949 H 13.09051289 12.61125529 -10.33285638 15 Lattice="26.4343338 0.0 0.0 0.0 26.4343338 0.0 0.0 0.0 26.4343338" Properties=species:S:1:pos:R:3 dft_energy_ryd=-230.65023793 molecule_idx=1767 crystal_idx=1531 pbc="F F F" H 11.14241406 11.85287894 -12.26475746 H 12.21998249 11.52774275 -15.76178601 O 12.25403633 11.51210513 -14.78105344 C 12.22138292 11.84110655 -12.05047584 H 12.37911634 12.07231729 -10.98941083 H 12.57447825 10.81789025 -12.24702609 C 12.82087346 12.71018136 -14.40814892 C 12.95167720 12.82684762 -12.92432411 O 13.15813211 13.55955184 -15.22657781 C 13.71827640 13.81013511 -12.41921753 H 13.79600265 13.91627596 -11.33434085 O 14.03362686 16.00450727 -13.27545315 C 14.58269332 14.75422671 -13.19519167 H 14.68662423 16.55928751 -13.75703512 O 15.70072395 14.47498615 -13.60524167 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1768 crystal_idx=1532 pbc="F F F" O 4.72418413 4.71521291 -4.97478214 H 5.03147072 5.17816219 -5.77415428 H 5.24434515 5.10662492 -4.25106359 16 Lattice="28.6413624 0.0 0.0 0.0 28.6413624 0.0 0.0 0.0 28.6413624" Properties=species:S:1:pos:R:3 dft_energy_ryd=-386.64038629 molecule_idx=1769 crystal_idx=1532 pbc="F F F" O 12.16251983 11.12710952 -16.47208467 N 12.69362762 12.24071561 -16.56240506 O 12.79247193 12.93541519 -17.58069928 N 13.11624051 12.16758320 -14.15158553 C 13.26549437 12.80292169 -15.32129836 N 13.75148162 13.00962001 -13.31798868 H 13.81991083 12.81940390 -12.31819421 N 13.94445265 13.97826790 -15.29898076 C 14.24554622 14.08882000 -14.00271393 C 14.95067260 15.14358624 -13.31799238 N 15.11337982 15.21702927 -11.98490369 N 15.55630044 16.23339686 -13.84447785 O 15.65546749 16.57025787 -15.16952728 N 15.81099519 16.35071071 -11.74337875 N 16.09157838 16.98385563 -12.86667142 H 16.13132260 17.43276846 -15.14856024 22 Lattice="38.18252088 0.0 0.0 0.0 38.18252088 0.0 0.0 0.0 38.18252088" Properties=species:S:1:pos:R:3 dft_energy_ryd=-503.05850167 molecule_idx=1770 crystal_idx=1533 pbc="F F F" S 15.61310285 19.52215071 -15.80372661 H 16.49857280 16.69070765 -15.57357051 C 16.87000081 19.12872020 -16.78541817 S 17.34551661 20.11610734 -18.18073409 C 17.53745003 17.04231966 -15.59128352 N 17.69524765 18.02354264 -16.66472591 H 17.76413353 17.51318824 -14.62550047 H 18.23412945 16.22152861 -15.79495752 C 18.64868360 19.02843103 -18.57107523 C 18.71482329 17.90152223 -17.61995129 O 18.63424930 21.19475545 -20.52343159 O 19.54507258 16.98438818 -17.65575580 C 19.46434189 20.27782473 -20.55921350 C 19.53049408 19.15076908 -19.60817273 H 19.94507824 21.95768066 -22.38424354 H 20.41507473 20.66602640 -23.55371760 N 20.48394783 20.15567621 -21.51451929 C 20.64176119 21.13687592 -22.58792740 S 20.83368063 18.06309772 -19.99847898 C 21.30921525 19.05044308 -21.39380835 H 21.68063153 21.48848780 -22.60562766 S 22.56610022 18.65706454 -22.37546831 24 Lattice="29.7116694 0.0 0.0 0.0 29.7116694 0.0 0.0 0.0 29.7116694" Properties=species:S:1:pos:R:3 dft_energy_ryd=-494.14032594 molecule_idx=1771 crystal_idx=1534 pbc="F F F" O 11.32592948 13.78897193 -14.71002226 O 11.33534682 15.93254946 -15.06306151 N 11.97582682 14.86017356 -14.87103222 H 12.44082294 12.52948830 -14.52344589 H 12.44857994 17.20524972 -15.03252738 C 13.41362213 14.85920496 -14.84374997 N 13.46514483 12.45621359 -14.57138355 N 13.47136742 17.27339253 -14.96236850 H 14.03671541 11.60353999 -14.53867911 H 14.04637140 18.12457181 -14.93457968 C 14.12576267 13.60127234 -14.75449516 C 14.13187266 16.11594747 -14.88318238 C 15.56610722 13.60649117 -14.89982915 C 15.57831387 16.09701272 -14.81456521 O 15.69007513 11.26668287 -14.72959623 O 15.69803031 18.44272446 -14.73545499 N 16.27703594 12.35841903 -14.97223093 N 16.30375202 17.33398941 -14.71292997 C 16.30537775 14.84964389 -14.92496648 O 17.49912994 12.33476816 -15.28980086 O 17.56003484 17.33250644 -14.58199486 N 17.63610855 14.84776642 -15.04101199 H 18.07728422 13.93277585 -15.19084627 H 18.10113051 15.75638689 -14.92798833 36 Lattice="49.05186552 0.0 0.0 0.0 49.05186552 0.0 0.0 0.0 49.05186552" Properties=species:S:1:pos:R:3 dft_energy_ryd=-396.42515368 molecule_idx=1772 crystal_idx=1535 pbc="F F F" H 18.98430328 24.74848896 29.05805710 H 19.05900410 26.43946204 28.44358756 C 19.63561151 25.61433153 28.88173243 H 20.03540991 25.94129486 29.85308271 C 20.80146380 25.19034212 28.00623768 S 21.15766223 26.39324386 26.72489296 O 21.43466012 24.15290098 28.17013858 H 22.14333493 23.97515144 24.49684914 H 22.45237175 26.10795283 23.68636769 C 22.59923784 25.69506379 25.90886471 C 22.81343823 24.26010990 25.31944487 H 22.95302743 23.46142571 26.05653613 C 23.10640577 26.27097105 24.55409631 H 23.52893953 27.28529204 24.58431231 C 24.08037837 25.09895216 24.92354500 C 24.08897643 25.65984925 26.39148461 H 24.31960331 24.94254739 27.18936222 H 24.57049215 26.63680053 26.53942447 H 24.76508770 24.74795503 21.85218314 H 24.84705183 23.05503242 22.54790833 C 25.17862897 24.09605257 22.63416126 C 25.24403967 24.70089897 24.08202003 H 25.98553297 26.44637909 22.81623540 H 26.15398367 22.62876769 24.40317687 C 26.32999878 25.69730179 23.54292668 C 26.41130794 23.69464219 24.38104487 C 26.69383781 24.29816700 22.96262147 O 26.97191043 21.63866429 21.72496632 H 27.02717349 26.11316942 24.28361244 H 27.11148345 23.98659659 25.17610280 C 27.87560853 22.36786765 21.33045980 S 28.11147378 24.05797674 21.88308834 H 28.41317547 21.87089115 19.32173361 C 28.90794901 21.94402870 20.30143699 H 29.28601866 20.94718568 20.56380640 H 29.74122039 22.65404574 20.22430189 23 Lattice="43.393659119999995 0.0 0.0 0.0 43.393659119999995 0.0 0.0 0.0 43.393659119999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-460.2724122 molecule_idx=1773 crystal_idx=1536 pbc="F F F" H 18.87253188 25.60304920 -25.71356075 C 19.54013777 24.74902692 -25.61392112 S 19.82857430 24.13593957 -24.00313483 H 20.07409147 24.43242201 -27.68355369 C 20.16529610 24.14040384 -26.63881429 C 20.88907492 22.81404967 -24.52425723 H 20.91656302 19.77410787 -19.81090065 S 21.21281722 22.79118095 -26.26781185 S 21.11324872 21.96324515 -21.90861509 C 21.41787740 21.90888043 -23.65342227 O 21.88195098 19.50914968 -17.53018926 C 21.94989058 19.93120485 -20.15515291 C 22.00318723 20.48821426 -21.53816196 H 22.47251199 18.96511462 -20.11085428 C 22.47464420 20.51383146 -17.90338115 O 22.60083701 20.86690975 -19.22718838 S 22.49793835 20.59639341 -24.15880909 H 22.68890068 22.50528091 -17.13792793 C 22.63395274 19.89331199 -22.57254909 H 23.07228641 21.19558579 -15.97007679 C 23.15822564 21.52010671 -17.01129613 H 23.21947486 18.98070229 -22.47185393 H 24.21515012 21.62105218 -17.29373099 23 Lattice="39.099942000000006 0.0 0.0 0.0 39.099942000000006 0.0 0.0 0.0 39.099942000000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-398.93296891 molecule_idx=1774 crystal_idx=1537 pbc="F F F" H 18.38985971 18.49900712 -15.98445471 H 18.46678848 16.00398083 -15.78535165 C 18.61669884 17.86554122 -16.84200299 S 18.95902934 22.16169837 -19.37163116 C 18.66214311 16.48591244 -16.74306998 N 18.87528826 19.85612136 -18.17698215 C 18.88322913 18.48863007 -18.08550884 C 19.14426589 20.39938843 -19.34976793 C 18.96151658 15.68852857 -17.87623163 H 18.99946678 14.60420838 -17.77051120 C 19.18054087 17.68219978 -19.23287326 C 19.20954076 16.27184008 -19.10698245 C 19.43850665 19.58571263 -20.51125298 N 19.45676433 18.26679327 -20.44257459 H 19.43801763 15.67733594 -19.99154261 S 19.65950711 20.22132705 -22.15239174 C 19.98449885 22.64984224 -20.71406164 C 20.26864621 21.84862116 -21.86814983 H 20.53228489 24.68989948 -20.04234812 C 20.57137872 23.89748105 -20.78372352 C 21.05561320 22.51533855 -22.78548652 S 21.42760667 24.10984612 -22.25980024 H 21.42931260 22.14125046 -23.73380485 35 Lattice="48.046491360000005 0.0 0.0 0.0 48.046491360000005 0.0 0.0 0.0 48.046491360000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-759.01366506 molecule_idx=1775 crystal_idx=1538 pbc="T T T" H 19.91989148 26.50013757 24.84207541 H 19.86363079 24.11469138 24.06874880 C 19.97612944 25.68776289 25.56587609 O 19.68630541 20.77692472 26.65549922 O 19.18416627 21.57482588 24.30680032 H 20.07533713 27.00993778 27.27166828 C 19.95263892 24.36238485 25.12576598 C 20.06309163 25.97313225 26.93471383 C 20.02392300 23.33624215 26.07628576 S 19.98025360 21.64488267 25.51791403 C 20.12453989 24.93549927 27.87254750 C 20.10758446 23.60406124 27.44696589 H 20.18038442 25.16194980 28.93703240 H 20.13453654 22.77754699 28.15594842 N 21.59629093 21.44954954 25.02669731 S 22.38710656 20.28547937 25.76713117 N 23.85126845 20.17718373 25.22095882 S 24.41271884 21.19815767 24.03959244 H 25.62959265 25.30729433 21.10104923 H 26.09397535 27.64372333 21.86609206 N 25.94214805 20.56329953 23.92507131 O 26.46824253 23.09512501 19.71974894 N 26.35468000 22.38463988 22.12689055 C 26.61785860 25.59270184 21.45862039 C 26.88670532 26.89558250 21.88302592 S 26.98397558 21.15135966 22.91272584 S 27.33175982 23.00221192 20.88218469 C 27.65373483 24.64982341 21.47944052 C 28.17365531 27.24385337 22.31258364 H 28.37944354 28.26603751 22.63005082 O 28.59420718 22.26887468 20.81993450 C 28.94393580 24.98138488 21.90628051 C 29.19898426 26.29135695 22.32280801 H 29.73049663 24.22864682 21.88356784 H 30.20238160 26.56930938 22.64327839 36 Lattice="40.05573012000001 0.0 0.0 0.0 40.05573012000001 0.0 0.0 0.0 40.05573012000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-313.62393197 molecule_idx=1776 crystal_idx=1539 pbc="F F F" H 17.69133560 22.48037292 -19.76650324 H 18.00000750 19.51247840 -18.71471024 H 18.26032774 14.14929822 -20.32224736 H 18.30843292 24.26198560 -21.44881604 H 18.53455089 22.48402908 -18.19939134 H 18.49985444 18.63258822 -21.36694850 C 18.68369144 22.44842090 -19.29077249 C 18.90032119 19.73242524 -19.29866405 H 19.08034172 16.33671956 -21.83871902 C 19.10407465 14.81517399 -20.16646603 C 19.16446659 24.43589447 -20.80160377 C 19.17386682 19.25986313 -20.77505184 H 19.39542188 21.26701392 -22.05167206 C 19.39765802 21.18115654 -19.67726341 N 19.41337667 23.64742983 -19.70360632 C 19.48520634 15.89450000 -20.93656627 C 19.67605309 20.70528930 -21.15416847 N 19.97909367 14.64004774 -19.10908315 N 20.06443520 25.40350701 -20.93446289 C 20.36748058 19.33824882 -18.88935947 C 20.55833003 24.14900680 -19.10692687 N 20.63014654 16.39609181 -20.33992498 C 20.64587908 18.86236996 -20.36626184 H 20.64811757 18.77651607 -17.99187416 C 20.86966568 20.78366545 -19.26847633 C 20.87902475 15.60762431 -19.24195952 C 20.93948177 25.22840865 -19.87708480 H 20.96319199 23.70682090 -18.20483448 C 21.14322072 20.31110929 -20.74486411 C 21.35984889 17.59509698 -20.75276281 H 21.54366856 21.41094807 -18.67658613 H 21.50899007 17.55949709 -21.84414367 H 21.73511416 15.78153169 -18.59470059 H 21.78317984 25.89424274 -19.72128333 H 22.04354071 20.53106293 -21.32882124 H 22.35219676 17.56315839 -20.27701344 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1777 crystal_idx=1539 pbc="F F F" H 4.61675626 5.69438826 -4.94526256 O 4.74686886 4.73457874 -4.84738873 H 5.63637490 4.57103301 -5.20734872 8 Lattice="15.56911692 0.0 0.0 0.0 15.56911692 0.0 0.0 0.0 15.56911692" Properties=species:S:1:pos:R:3 dft_energy_ryd=-110.90558175 molecule_idx=1778 crystal_idx=1540 pbc="F F F" H 5.86254841 8.08570459 -7.28737089 N 6.82944429 7.92005677 -7.55163886 N 7.13963143 6.84732378 -8.32971082 H 7.94410951 9.51565348 -6.61689556 C 7.94956638 8.62164155 -7.23368792 C 8.46701562 6.96888715 -8.44074925 N 9.01488614 8.04294467 -7.78558295 H 9.05276740 6.25775721 -9.01433296 25 Lattice="30.366660239999998 0.0 0.0 0.0 30.366660239999998 0.0 0.0 0.0 30.366660239999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-178.77810458 molecule_idx=1779 crystal_idx=1541 pbc="F F F" H 12.87442319 15.24921890 -12.14216015 H 13.03365037 13.51793236 -11.46584688 H 13.18230474 14.70614450 -17.86895332 C 13.35322734 14.26729593 -12.19062948 H 13.43674301 14.24596994 -15.51106679 H 14.25274103 16.41491628 -16.37966245 H 14.24235359 15.97401691 -13.94022340 C 14.27027463 14.87364095 -17.89026855 C 14.29382303 14.01066589 -13.10487405 N 14.43139150 14.48401104 -15.47708748 H 14.49146814 15.57586381 -18.70636653 C 14.75359438 15.43453460 -16.55476139 C 14.75542317 15.00489370 -14.13342509 H 14.76293408 13.91358540 -18.10116842 H 14.76784337 13.02562525 -13.15960773 C 16.26934068 15.68408332 -16.53612472 C 16.27484424 15.25418570 -14.05861125 H 16.19474978 17.18979841 -14.99480205 H 16.53367329 16.40625789 -17.32654102 H 16.54062867 15.67228391 -13.07740660 C 16.69958472 16.21715156 -15.16541119 H 16.79530480 14.73753938 -16.73755561 H 16.80692033 14.29827257 -14.18649223 O 18.13101536 16.39508115 -15.06233189 H 18.40214957 16.99743763 -15.77902872 18 Lattice="26.39009268 0.0 0.0 0.0 26.39009268 0.0 0.0 0.0 26.39009268" Properties=species:S:1:pos:R:3 dft_energy_ryd=-234.38398645 molecule_idx=1780 crystal_idx=1542 pbc="F F F" H 11.41195798 11.69518620 -12.54499540 H 11.49237126 13.34268810 -14.73000677 O 11.94628336 14.25322251 -10.17148312 H 12.18512351 11.72246405 -15.15517062 C 12.26265514 12.59473756 -14.49304956 C 12.28981243 12.18921436 -12.96939248 C 12.54334066 14.40527255 -11.21575581 C 12.66625746 13.55802479 -12.41534861 O 13.32923513 15.57270315 -11.46392590 C 13.50433487 14.14754988 -13.29036121 C 13.60770438 11.36753442 -12.99180350 C 13.72038809 13.19295106 -14.45607196 H 13.79038717 10.50108130 -12.36059062 C 13.96837636 15.43102786 -12.73443157 H 14.13901966 13.60947702 -15.37564879 C 14.44236508 11.95331738 -13.85991322 O 14.72510636 16.27660792 -13.16149457 H 15.46565897 11.67731768 -14.10093412 26 Lattice="29.86317936 0.0 0.0 0.0 29.86317936 0.0 0.0 0.0 29.86317936" Properties=species:S:1:pos:R:3 dft_energy_ryd=-321.83059064 molecule_idx=1781 crystal_idx=1543 pbc="F F F" H 12.81052172 12.39199964 -17.91469147 O 13.48733019 15.94078561 -14.34673776 C 13.48080109 13.01300140 -17.32827261 H 13.57202460 17.50796585 -12.35491144 N 13.80809515 12.67494240 -16.02046024 H 13.83483007 16.11864576 -11.25389640 H 14.10037454 14.74027610 -18.62255686 C 14.10229789 14.17327774 -17.70107403 C 14.17036436 15.72767684 -13.35112541 C 14.20554108 16.64081222 -12.14781661 H 14.62478106 16.96567336 -17.91549999 C 14.62452764 13.62118080 -15.59583829 N 14.85836018 14.57789664 -16.59549876 N 15.00235088 14.57788732 -13.26503747 C 15.23617556 13.62110524 -14.26474356 H 15.23587693 16.96564830 -11.94518375 C 15.65510510 16.64080352 -17.71281426 C 15.69033012 15.72766310 -16.50949071 C 15.75822669 14.17321594 -12.15980939 H 15.76030419 14.74034158 -11.23798691 H 16.02580028 16.11861399 -18.60670646 N 16.05244145 12.67506717 -13.84027953 H 16.28860323 17.50796552 -17.50577604 C 16.38003345 13.01289451 -12.53218686 O 16.37317653 15.94089383 -15.51391681 H 17.05002542 12.39206500 -11.94598786 12 Lattice="22.28482368 0.0 0.0 0.0 22.28482368 0.0 0.0 0.0 22.28482368" Properties=species:S:1:pos:R:3 dft_energy_ryd=-216.87827606 molecule_idx=1782 crystal_idx=1544 pbc="F F F" H 8.62891641 13.22762968 -12.18953879 O 9.27480227 12.49109592 -12.13949981 O 9.76612975 13.62743658 -10.21672670 C 9.97989569 12.68648385 -10.97627324 H 10.69677709 10.47937793 -12.47032592 C 11.01711950 11.65800189 -10.72952085 C 11.26390499 10.62305440 -11.55152000 H 11.58411492 11.80156366 -9.81060685 C 12.30135321 9.59466064 -11.30497028 O 12.51492295 8.65368828 -12.06426070 O 13.00613275 9.78976144 -10.14140663 H 13.65211213 9.05342742 -10.09153198 18 Lattice="26.88140196 0.0 0.0 0.0 26.88140196 0.0 0.0 0.0 26.88140196" Properties=species:S:1:pos:R:3 dft_energy_ryd=-180.67702562 molecule_idx=1783 crystal_idx=1545 pbc="F F F" H 10.61556252 15.47227120 -14.38962932 O 10.88863119 13.56234020 -16.22656070 C 11.43477637 14.77588013 -14.21960867 C 11.58952900 13.71289696 -15.21101273 H 12.14108518 15.69616843 -12.43032402 C 12.27692096 14.89049623 -13.15569363 N 12.64116788 12.81957704 -14.93496942 H 12.75237628 12.07107945 -15.61856305 C 13.36339992 13.97121811 -12.94581293 C 13.52518761 12.90503683 -13.87371439 H 14.14279007 14.89771841 -11.16077394 C 14.26875666 14.07715666 -11.86869311 C 14.56438929 11.97064454 -13.70239433 H 14.67474290 11.14628602 -14.40887994 C 15.30410577 13.16329366 -11.71294419 C 15.44652391 12.10865832 -12.63488504 H 16.00531412 13.26201014 -10.88495575 H 16.25573241 11.38825975 -12.51157695 57 Lattice="48.60268056 0.0 0.0 0.0 48.60268056 0.0 0.0 0.0 48.60268056" Properties=species:S:1:pos:R:3 dft_energy_ryd=-498.00811247 molecule_idx=1784 crystal_idx=1546 pbc="F F F" H 20.54837608 22.94342750 25.48981635 H 20.79389190 22.82900008 20.41716465 H 21.04261861 23.80316820 24.00703045 H 20.99774724 24.69184130 27.51881009 H 21.14005936 26.00109550 21.29733646 C 21.41207685 23.29211685 24.90983293 H 21.72462009 23.82440259 19.28042304 C 21.79614303 23.23307161 20.20427171 C 21.87780234 25.35505083 21.76322524 C 21.93052474 24.79988054 26.97373703 H 21.99314235 27.64994651 23.25819495 H 21.99912806 22.42235058 24.59016695 H 22.11205808 26.67227073 24.74504662 C 22.23471353 24.19914793 25.76459630 C 22.29096252 24.06132722 21.35001739 H 22.47504662 22.38806475 20.03558579 H 22.52400525 27.21826122 28.60186726 C 22.57442901 26.87018133 23.76591519 C 22.60491605 25.65156545 22.90408234 C 23.07063087 25.56247362 27.33922634 H 23.20715921 25.83293072 29.47387771 N 23.22338181 23.56943372 22.17520990 C 23.28080913 26.42148310 28.54714767 N 23.40977088 24.54618510 23.11318534 N 23.51743658 24.62079338 25.46781113 H 23.59223056 27.24022856 23.94106610 H 23.96228082 19.93299505 26.66996375 N 24.03696365 25.45284159 26.41878258 H 24.27407666 26.88517199 28.50381290 C 24.29330302 24.30220839 24.26273833 N 24.33221189 22.07219469 25.29671132 N 24.74309403 22.90241247 24.29125950 H 24.78015740 18.83630576 25.51889138 C 24.85986237 19.79223636 26.05487717 C 25.01536265 20.93715572 25.10174309 N 25.50172874 25.13417495 24.18890203 H 25.61102673 23.52519850 21.68729208 N 25.60239794 26.12280314 23.25027783 C 25.68074584 22.31736266 23.46108898 H 25.72754610 19.72295210 26.72993407 C 25.86286722 21.04168622 23.96790479 H 25.99328692 24.01101031 26.75443412 C 26.34359375 22.99361104 22.30678154 H 26.53235987 20.28843039 23.56509851 H 26.53925574 28.02713477 21.82786929 C 26.63765039 25.01727321 24.96973926 H 26.84804061 22.23908369 21.69038842 C 26.84260144 24.01803183 26.06002169 C 26.82026091 26.64750435 23.43771729 H 26.96120706 22.99969955 25.65962232 H 27.09314468 23.72437204 22.64786987 C 27.30074972 27.77392270 22.57595815 C 27.49930233 25.99120428 24.49687380 H 27.51288753 28.66957941 23.17894807 H 27.75236442 24.28102286 26.61361017 H 28.22928791 27.50189908 22.05254475 H 28.49343883 26.19555997 24.88043632 30 Lattice="28.75768056 0.0 0.0 0.0 28.75768056 0.0 0.0 0.0 28.75768056" Properties=species:S:1:pos:R:3 dft_energy_ryd=-306.02748183 molecule_idx=1785 crystal_idx=1547 pbc="F F F" O 11.67287481 12.31516532 -14.64749586 N 12.28420975 12.91189440 -13.75739490 O 12.57276130 14.49423850 -17.42320822 H 12.57620150 15.76618504 -13.68838873 H 12.90997564 17.11912916 -14.78671058 N 12.95123678 15.21247472 -16.48909227 C 13.36115185 16.43904876 -14.05704863 H 13.55580671 14.24821984 -12.32519450 N 13.64088078 12.90254230 -13.85942168 H 13.65509197 11.62341589 -15.46830731 H 13.75774606 17.02669676 -13.21666739 N 13.98849739 14.74167162 -15.75901334 C 14.35279489 13.74256746 -12.88876760 C 14.33005319 12.36758089 -15.02917565 H 14.28792461 13.18890445 -17.06955123 C 14.51406963 15.64157656 -14.68723029 H 14.54607861 12.19176751 -11.37807051 C 14.65699559 13.48300646 -16.07782868 H 15.04860973 17.22457181 -16.07316747 C 15.19076673 12.88753777 -11.93038180 C 15.22178094 14.79015602 -13.60787789 H 15.25268641 11.87529642 -14.69546636 C 15.54367584 16.59237523 -15.32434662 H 15.60495502 15.48871932 -12.84963097 H 15.71774354 13.52836675 -11.20927758 H 15.73982107 13.66254255 -16.12832882 H 15.94492448 12.30624882 -12.48160566 H 15.99846741 17.23694956 -14.55876195 H 16.10540137 14.29613807 -14.04306699 H 16.34514409 16.02333977 -15.81784796 17 Lattice="23.54696568 0.0 0.0 0.0 23.54696568 0.0 0.0 0.0 23.54696568" Properties=species:S:1:pos:R:3 dft_energy_ryd=-263.3795252 molecule_idx=1786 crystal_idx=1548 pbc="F F F" H 8.92447765 11.28372805 -12.83059135 H 8.96292236 12.32538353 -11.37591809 C 9.51135553 12.02635549 -12.27515326 H 9.70334135 12.90921549 -12.90680658 N 10.76656492 11.39864625 -11.82617690 N 10.98364675 12.74198216 -9.80014903 H 11.10817051 10.30292808 -13.51930557 C 11.47271754 12.08671931 -10.85680405 N 11.58512037 10.98054614 -12.92380580 N 12.08880972 13.17731052 -9.11942570 N 12.82333396 12.13746327 -10.83130567 C 12.96138267 10.85134890 -12.91067064 N 13.19888068 12.83088941 -9.70716741 O 13.54926485 10.19024912 -13.77169494 C 13.73547244 11.59543606 -11.82527117 H 14.31869591 12.40366386 -12.29238590 H 14.43771193 10.89000340 -11.35923715 20 Lattice="31.959711 0.0 0.0 0.0 31.959711 0.0 0.0 0.0 31.959711" Properties=species:S:1:pos:R:3 dft_energy_ryd=-213.22177847 molecule_idx=1787 crystal_idx=1549 pbc="F F F" H 12.22453239 15.49608005 -14.63262872 H 13.04659402 13.96356802 -14.23542191 H 13.45061374 17.33495436 -15.71609613 C 13.14861421 15.05776054 -14.23184880 H 13.23830548 15.37629087 -13.18103475 C 14.34007899 16.70323289 -15.74864688 C 14.34918407 15.49306735 -15.03420979 H 15.43125212 18.03005627 -17.07545282 C 15.44074284 17.09981154 -16.50792770 C 15.50266382 14.69185523 -15.09508854 H 15.52096458 13.74014642 -14.56068876 C 16.58910696 16.29304861 -16.56287481 C 16.61018557 15.08182656 -15.84798411 H 17.47486899 14.42046058 -15.91977139 O 17.65770300 17.61069097 -18.29937511 C 17.73370160 16.75814920 -17.38536590 N 18.96088319 16.17847145 -17.12967041 H 19.21869537 15.94444469 -16.17211298 O 20.03542910 16.78079622 -17.80690018 H 19.52677656 17.44618470 -18.35779690 11 Lattice="22.606524359999998 0.0 0.0 0.0 22.606524359999998 0.0 0.0 0.0 22.606524359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-227.84213036 molecule_idx=1788 crystal_idx=1550 pbc="F F F" S 9.31385415 11.60470541 -14.36315478 C 10.20790228 11.42073577 -12.99024351 H 10.45479285 9.34652723 -12.90058227 N 10.65869943 10.23668010 -12.45018136 S 10.81540230 12.67547870 -11.88608637 N 11.40883779 10.23028297 -11.31266091 C 11.57821316 11.45233797 -10.88136145 H 11.63897127 11.87236767 -8.77474678 C 12.32835708 11.77859856 -9.62797761 H 12.87270032 12.72740057 -9.72516453 H 13.04234653 10.97496223 -9.40791770 34 Lattice="47.21474772 0.0 0.0 0.0 47.21474772 0.0 0.0 0.0 47.21474772" Properties=species:S:1:pos:R:3 dft_energy_ryd=-527.34963795 molecule_idx=1789 crystal_idx=1551 pbc="F F F" H 18.87034910 24.85020720 27.40419547 O 19.41393649 24.84163216 25.17208811 O 19.78129795 24.48617592 27.39473029 C 20.15743456 24.46401737 26.07251868 H 21.39002636 24.25926328 23.75433727 O 21.46861949 22.45894563 19.58110392 C 21.54358611 23.95200433 25.87311759 H 21.96615323 23.54842338 27.95624976 C 22.03940693 23.92291990 24.56271834 H 22.05005251 22.81139565 21.98787467 C 22.35156535 23.53519198 26.94030928 H 22.53009897 22.56732112 17.54663324 C 22.63194726 22.81451721 19.42020421 C 23.06792209 23.16978815 21.83062340 O 23.22156648 22.85934091 18.17863355 C 23.35441863 23.51179625 24.30060783 C 23.55299935 23.23555353 20.51607662 C 23.66036297 23.10179311 26.68463542 C 23.87871650 23.53923845 22.91493981 O 23.96282162 22.61384017 29.00347233 C 24.16073952 23.10588973 25.37442847 C 24.56330438 22.61349798 27.76637423 H 24.64046912 22.27683754 29.62702848 C 24.85658514 23.68877258 20.26591802 H 25.18473700 22.77049630 25.20939289 C 25.18731333 23.97355381 22.65808906 H 25.23013699 23.75650440 19.24675875 C 25.67118380 24.06214345 21.34489187 O 25.71888480 22.23654729 27.59703139 H 25.84034169 24.28399842 23.47393386 C 27.05120960 24.59548214 21.15619581 O 27.42456700 24.65679298 19.83433867 O 27.79253445 24.95633275 22.06469793 H 28.33281846 25.02789185 19.83395772 26 Lattice="40.851541080000004 0.0 0.0 0.0 40.851541080000004 0.0 0.0 0.0 40.851541080000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.78301257 molecule_idx=1790 crystal_idx=1552 pbc="F F F" H 17.25139375 22.23965080 -18.50083977 N 17.68168281 20.73853008 -16.44031511 C 18.18210646 21.68090336 -18.59194318 N 17.97811120 19.99219915 -15.49769835 C 18.56280825 20.81675710 -17.55657029 N 18.12942774 19.34665656 -14.55690097 H 18.70682309 22.50569092 -20.50880269 C 19.00375899 21.82251889 -19.71115077 C 19.76302164 20.09254438 -17.65436033 H 20.06573575 19.42008585 -16.85040768 C 20.21156413 21.11682955 -19.82572099 H 20.08997164 19.91919731 -22.38963924 C 20.57084279 20.24835412 -18.78109254 H 20.80531031 22.18726998 -21.58611388 C 21.10888605 21.28681595 -21.02905388 C 21.10027939 20.07974026 -21.98622504 H 21.36212839 19.16387289 -21.43571535 H 21.50698912 19.69028957 -18.84611766 O 21.33174251 18.22589202 -24.19591813 H 22.14471065 21.45912144 -20.68942525 C 22.09058320 20.29340097 -23.13315391 H 21.84619252 21.21243611 -23.69281948 C 22.11862122 19.16074921 -24.13413477 H 23.11335147 20.44694555 -22.75361436 H 23.10855893 18.54842545 -25.63711002 O 23.16728768 19.30701225 -25.01704609 21 Lattice="30.47329404 0.0 0.0 0.0 30.47329404 0.0 0.0 0.0 30.47329404" Properties=species:S:1:pos:R:3 dft_energy_ryd=-174.04353786 molecule_idx=1791 crystal_idx=1553 pbc="F F F" H 12.80086852 16.66198447 -15.23552208 H 13.45217643 16.33618705 -16.86853652 C 13.71978357 16.60338768 -15.83723940 O 13.99959216 16.08846304 -13.05880017 H 14.19510824 15.82199744 -12.14100021 C 14.60527127 15.50703576 -15.30214127 H 13.77242530 18.75697397 -16.21275005 C 14.74202336 15.29130865 -13.91617114 C 14.43023454 17.97302083 -15.81042907 H 14.70618796 18.24562730 -14.78181338 N 15.29489007 14.76686509 -16.19374400 C 15.61206065 14.29673807 -13.46232346 H 15.34575948 17.94466871 -16.41800208 H 15.72991361 14.11593224 -12.39032384 C 16.13592828 13.80144689 -15.76514992 C 16.32109714 13.54375945 -14.39798799 H 16.53624522 13.31450032 -17.81548652 H 16.69874521 11.92942973 -16.69526074 C 16.87397263 13.00901086 -16.81793918 H 17.00896833 12.76131223 -14.07330807 H 17.96081795 13.17242012 -16.74814091 21 Lattice="30.47329404 0.0 0.0 0.0 30.47329404 0.0 0.0 0.0 30.47329404" Properties=species:S:1:pos:R:3 dft_energy_ryd=-174.04353786 molecule_idx=1792 crystal_idx=1553 pbc="F F F" H 12.80086852 13.80868885 -15.23552208 H 13.45217643 14.13448627 -16.86853652 C 13.71978357 13.86728564 -15.83723940 O 13.99959216 14.38221028 -13.05880017 H 14.19510824 14.64867588 -12.14100021 C 14.60527127 14.96363756 -15.30214127 H 13.77242530 11.71369935 -16.21275005 C 14.74202336 15.17936467 -13.91617114 C 14.43023454 12.49765249 -15.81042907 H 14.70618796 12.22504602 -14.78181338 N 15.29489007 15.70380823 -16.19374400 H 15.34575948 12.52600461 -16.41800208 C 15.61206065 16.17393525 -13.46232346 H 15.72991361 16.35474108 -12.39032384 C 16.13592828 16.66922643 -15.76514992 C 16.32109714 16.92691387 -14.39798799 H 16.53624522 17.15617300 -17.81548652 H 16.69874521 18.54124359 -16.69526074 C 16.87397263 17.46166246 -16.81793918 H 17.00896833 17.70936109 -14.07330807 H 17.96081795 17.29825320 -16.74814091 23 Lattice="36.98435916 0.0 0.0 0.0 36.98435916 0.0 0.0 0.0 36.98435916" Properties=species:S:1:pos:R:3 dft_energy_ryd=-385.50665086 molecule_idx=1793 crystal_idx=1554 pbc="F F F" H 15.51751497 19.52548592 -22.65022273 C 16.09121236 18.79533025 -22.08940376 H 16.18743969 16.95167559 -23.39054942 H 16.64198937 19.82515265 -20.16106723 C 16.40268696 17.52030692 -22.49297101 C 16.67679536 18.95429516 -20.80324727 O 17.13935305 16.87185355 -21.54762694 H 17.28117873 20.62345858 -16.58368968 C 17.31061575 17.76335690 -20.49669308 N 17.61408670 19.17289262 -17.91394332 N 17.93182361 19.87432906 -16.83159361 C 18.14257855 17.28008410 -19.39647235 C 18.43918033 18.17816689 -18.22417791 O 18.66273203 16.15180932 -19.41370328 C 19.05758363 19.75282091 -15.94953321 O 19.13297640 20.52726245 -14.99441013 C 19.60960514 17.90606538 -17.45651604 C 19.95325647 18.66950500 -16.36861688 H 20.25345631 17.08080768 -17.76251727 C 21.24170327 18.33668771 -15.68124926 O 21.59913432 19.23572004 -14.72142935 O 21.92225943 17.35608779 -15.96957791 H 22.45616943 18.91217758 -14.36612011 14 Lattice="23.16377196 0.0 0.0 0.0 23.16377196 0.0 0.0 0.0 23.16377196" Properties=species:S:1:pos:R:3 dft_energy_ryd=-300.1583555 molecule_idx=1794 crystal_idx=1555 pbc="F F F" O 9.26492399 10.82456877 -13.61594234 O 9.42686287 13.00230850 -13.31395220 N 9.78150224 11.82238369 -13.10411326 C 10.90060008 11.62035887 -12.17394979 O 10.90322466 9.18185899 -12.07355317 H 11.18604879 13.72763397 -12.01178417 C 11.34239305 10.27873877 -11.75060635 C 11.51787339 12.74052959 -11.69458534 N 12.43091546 10.35260679 -10.82670382 N 12.55170557 12.67504650 -10.81667773 H 12.76164257 9.45038855 -10.48265486 H 12.98559731 13.52133343 -10.45543348 C 13.06898129 11.46451147 -10.30196266 O 13.98195069 11.44195404 -9.48230282 10 Lattice="17.104167359999998 0.0 0.0 0.0 17.104167359999998 0.0 0.0 0.0 17.104167359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-137.79830245 molecule_idx=1795 crystal_idx=1555 pbc="F F F" H 6.31116304 7.96882837 -8.31109058 C 7.18965548 8.49540422 -8.70295920 H 7.18065176 8.48650910 -9.80152970 H 7.22558758 9.52089001 -8.31145049 S 8.65991131 7.59293213 -8.09495980 O 8.71036547 7.78910115 -6.60469930 H 9.72177748 9.73396570 -8.36072241 H 9.74602918 8.79278277 -9.91206927 C 9.87664235 8.74946550 -8.82209238 H 10.87310623 8.36501096 -8.57331678 10 Lattice="16.39286964 0.0 0.0 0.0 16.39286964 0.0 0.0 0.0 16.39286964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-140.24249981 molecule_idx=1796 crystal_idx=1556 pbc="F F F" O 5.85327902 7.71330011 -8.46051532 O 7.06455278 8.79850469 -6.87067734 C 6.92817742 8.08675341 -8.02058203 C 8.27390142 7.77026479 -8.70045586 H 8.15000192 7.90870383 -9.78425373 H 8.46475289 6.70138856 -8.52781630 H 8.05257339 8.96226304 -6.81440478 N 9.36220599 8.57205910 -8.10278045 H 9.57264287 9.39553603 -8.66800178 H 10.22152732 8.03484142 -7.99412741 18 Lattice="28.01145564 0.0 0.0 0.0 28.01145564 0.0 0.0 0.0 28.01145564" Properties=species:S:1:pos:R:3 dft_energy_ryd=-237.99903915 molecule_idx=1797 crystal_idx=1557 pbc="F F F" H 11.60052310 12.59728845 -16.23743677 H 11.68361071 15.08721276 -15.86824070 C 12.34133115 13.02872133 -15.56395651 C 12.36973342 14.40774134 -15.36836709 H 13.24507312 11.11157195 -15.04324850 C 13.23864861 12.18992412 -14.90673817 N 13.34060782 16.32012393 -14.25852787 C 13.30021197 14.97907634 -14.48861648 C 14.19226582 12.72229608 -14.02799946 N 14.20220179 14.11878133 -13.82750863 H 14.28270472 17.81332779 -13.19037604 C 14.25626873 16.73682803 -13.38544321 N 15.09013959 11.93148981 -13.37874227 C 15.15043110 14.67837756 -12.92286575 N 15.15993220 16.00414041 -12.70579941 C 15.93880841 12.55760634 -12.56505232 N 16.02317527 13.87438536 -12.29347111 H 16.66584224 11.92261686 -12.04911959 40 Lattice="50.567970599999995 0.0 0.0 0.0 50.567970599999995 0.0 0.0 0.0 50.567970599999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-359.53917077 molecule_idx=1798 crystal_idx=1558 pbc="F F F" H 17.46740027 24.28885891 25.16265059 H 18.46044257 26.60601259 25.26104617 C 18.52108851 24.44994282 25.43205771 H 18.59351626 24.45417126 26.52990379 H 18.89970814 25.79331614 23.76190495 C 19.05002229 25.77096420 24.85483615 H 19.09415206 23.58603336 25.06617780 C 20.53849207 26.01343551 25.16297150 H 20.73395817 25.81922938 26.23008164 H 20.80638895 27.06009617 24.95787710 H 21.16134301 24.04888220 24.45364093 H 21.31211331 25.36641220 23.24639140 C 21.43244020 25.10292534 24.30731841 N 22.85403609 25.20760633 24.62515551 O 23.01536988 23.30643449 25.99054905 O 23.35134779 27.10970222 23.34670888 C 23.53833921 24.27385367 25.43652443 C 23.71127679 26.19606857 24.08990148 C 24.96107523 24.70498646 25.42810706 C 25.07125821 25.86317749 24.59971926 H 25.95168685 23.25612133 26.66267167 C 26.05004203 24.14424113 26.03628561 C 26.27848544 26.45966878 24.35488829 H 26.35498381 27.33273485 23.70537741 C 27.33725487 24.73279302 25.81717182 C 27.45620256 25.90091398 24.95322444 H 28.39978545 23.32265300 27.05020727 C 28.49138949 24.19503053 26.39974877 C 28.72738024 26.43937437 24.71289231 H 28.82269550 27.30711653 24.05660872 C 29.76363161 24.74025354 26.16151068 C 29.88601549 25.88834739 25.28728879 H 30.84390564 23.33237607 27.41341245 C 30.94366641 24.19326257 26.74979146 C 31.18583679 26.42495181 25.03709260 H 31.27433538 27.28779706 24.37469903 C 32.17909773 24.74087597 26.48673748 C 32.30145801 25.86634877 25.61971790 H 33.07479054 24.31607101 26.94075012 H 33.28973284 26.28310459 25.42254515 27 Lattice="31.0955274 0.0 0.0 0.0 31.0955274 0.0 0.0 0.0 31.0955274" Properties=species:S:1:pos:R:3 dft_energy_ryd=-228.51514695 molecule_idx=1799 crystal_idx=1559 pbc="F F F" H 12.96613662 17.24887094 -15.44821140 H 13.32358684 16.22084723 -14.02950322 H 13.40628419 12.68011093 -16.98854332 C 13.67441014 17.07216307 -14.62695899 H 13.69237307 17.97804655 -13.98566978 H 14.09981246 14.13343844 -15.09689616 C 14.43493407 13.03774418 -16.92762952 C 14.82315855 13.85057400 -15.86142126 H 15.05237745 12.07387784 -18.76517337 N 14.97369461 16.74442424 -15.20924759 H 14.86503450 18.06739774 -16.82201859 C 15.35978955 12.69416792 -17.92303661 H 15.46519627 17.56362206 -12.68029846 C 15.54658461 17.84701283 -15.98912867 N 15.87828115 16.23362793 -14.25221052 H 15.69121786 18.77377369 -15.39676550 C 16.14782817 14.30453234 -15.76409040 C 16.33754400 17.10756768 -13.16718318 H 17.00336781 17.90338824 -13.53966511 C 16.68086681 13.14569615 -17.83075507 C 16.63535537 15.12269793 -14.60112181 H 16.51281757 17.52543225 -16.39955335 C 17.07905840 13.93160106 -16.74391495 H 16.89245590 16.49615499 -12.44867494 H 17.40287806 12.88273471 -18.60397678 O 17.66098693 14.81247441 -13.97130559 H 18.11169209 14.26574367 -16.64476882 30 Lattice="41.02527744 0.0 0.0 0.0 41.02527744 0.0 0.0 0.0 41.02527744" Properties=species:S:1:pos:R:3 dft_energy_ryd=-308.62983387 molecule_idx=1800 crystal_idx=1560 pbc="F F F" H 19.11887171 22.96641765 -24.02155733 S 19.13588657 22.67817655 -21.16824310 C 19.52288245 21.97756533 -23.79976047 H 19.61599069 23.28170131 -17.46377184 H 19.57088331 21.77537041 -15.47722759 C 19.65488166 21.56429407 -22.46560292 H 19.83398342 21.46227170 -25.87321374 C 19.92976191 21.13101952 -24.83707820 C 20.10556345 22.30812299 -17.49998218 C 20.08245534 21.46084449 -16.38900294 H 20.18352036 19.77762587 -14.36641523 C 20.17412721 20.28821193 -22.18503626 H 20.20047007 18.35147840 -15.43498848 H 20.24648913 19.95396779 -21.15036356 C 20.49451675 19.87607527 -24.56924065 H 20.56670919 17.98565383 -25.62673744 C 20.60195504 19.46634912 -23.22717441 C 20.70257583 19.30509289 -15.21084122 C 20.77042087 21.91402553 -18.67161822 H 20.76364574 19.41898522 -26.66842317 C 20.71776399 20.21066597 -16.41728735 S 20.85324986 23.04042016 -20.05941243 C 21.00113001 18.99468992 -25.68390630 H 21.02417865 18.48433436 -23.00094870 C 21.41611560 20.66541790 -18.71066256 C 21.38303104 19.82564403 -17.59519019 H 21.72672627 19.06277150 -14.88989088 H 21.94843740 20.36318173 -19.61338614 H 21.88573328 18.85674609 -17.63031088 H 22.09422956 18.87906491 -25.61891204 30 Lattice="41.02527744 0.0 0.0 0.0 41.02527744 0.0 0.0 0.0 41.02527744" Properties=species:S:1:pos:R:3 dft_energy_ryd=-308.62983387 molecule_idx=1801 crystal_idx=1560 pbc="F F F" H 19.11887171 18.05532811 -24.02155733 S 19.13588657 18.34356921 -21.16824310 C 19.52288245 19.04418043 -23.79976047 H 19.61599069 17.74004445 -17.46377184 H 19.57088331 19.24637535 -15.47722759 C 19.65488166 19.45745169 -22.46560292 H 19.83398342 19.55947406 -25.87321374 C 19.92976191 19.89072624 -24.83707820 C 20.10556345 18.71362277 -17.49998218 C 20.08245534 19.56090127 -16.38900294 H 20.18352036 21.24411989 -14.36641523 C 20.17412721 20.73353383 -22.18503626 H 20.20047007 22.67026736 -15.43498848 H 20.24648913 21.06777797 -21.15036356 C 20.49451675 21.14567049 -24.56924065 H 20.56670919 23.03609193 -25.62673744 C 20.60195504 21.55539664 -23.22717441 C 20.70257583 21.71665287 -15.21084122 C 20.77042087 19.10772023 -18.67161822 H 20.76364574 21.60276054 -26.66842317 C 20.71776399 20.81107979 -16.41728735 S 20.85324986 17.98132560 -20.05941243 C 21.00113001 22.02705584 -25.68390630 H 21.02417865 22.53741140 -23.00094870 C 21.41611560 20.35632786 -18.71066256 C 21.38303104 21.19610173 -17.59519019 H 21.72672627 21.95897426 -14.88989088 H 21.94843740 20.65856403 -19.61338614 H 21.88573328 22.16499967 -17.63031088 H 22.09422956 22.14268085 -25.61891204 15 Lattice="24.956119440000002 0.0 0.0 0.0 24.956119440000002 0.0 0.0 0.0 24.956119440000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-210.30156137 molecule_idx=1802 crystal_idx=1561 pbc="F F F" H 9.88299574 12.85565421 -14.05494582 C 10.93064956 13.17132908 -14.14203598 O 10.97964018 10.54422818 -14.28364370 H 11.06867954 14.20421072 -13.81170934 H 11.23677014 13.04806123 -15.18983532 N 11.75569530 12.32145494 -13.28303306 N 11.73420170 10.96944085 -13.40388963 C 12.62346677 12.90105646 -12.27538142 O 12.69432022 14.12784119 -12.15101844 H 13.18360664 11.00816753 -11.75832003 N 13.29803057 11.99236387 -11.52729106 H 13.81914765 13.21313696 -9.89474583 C 14.25881967 12.42291250 -10.51668534 H 14.50904872 11.56207508 -9.88627016 H 15.17993957 12.81307921 -10.97620687 32 Lattice="46.704228480000005 0.0 0.0 0.0 46.704228480000005 0.0 0.0 0.0 46.704228480000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-495.03499748 molecule_idx=1803 crystal_idx=1562 pbc="F F F" H 17.89313536 22.85529608 26.01537715 H 17.99093387 24.37201487 25.09777516 H 18.48537708 24.33442199 26.80638330 C 18.49255828 23.76598551 25.86831785 C 19.90017362 23.42422725 25.47053766 S 20.08477360 22.23884573 24.18370968 H 20.26822078 25.00615465 27.68910592 H 21.28325385 25.98571981 26.60617380 C 21.04247157 23.93168314 25.99187611 C 21.16284012 24.98745167 27.05504855 N 21.52002953 20.05503756 21.43188877 C 21.83066062 22.25636659 24.14858440 C 22.00485445 20.70833874 22.27908053 H 22.03346546 24.80738669 27.70128013 S 22.55100034 23.31633199 25.33177234 C 22.60355552 21.50770061 23.28303553 C 24.09025307 21.50761205 23.41062873 S 24.14325064 23.31623464 21.36194819 H 24.66079512 24.80757817 18.99292680 C 24.68869695 20.70766548 24.41424616 C 24.86335450 22.25597961 22.54506056 N 25.17383145 20.05435112 25.26133765 C 25.53138664 24.98759027 19.63931863 C 25.65168691 23.93196652 20.70233961 H 25.41087255 25.98585169 20.08821385 H 26.42600754 25.00657295 19.00526950 S 26.60929257 22.23853576 22.51020489 C 26.79428764 23.42420372 21.22380171 C 28.20178514 23.76638863 20.82647275 H 28.20914097 24.33489356 19.88848031 H 28.70328552 24.37238768 21.59713334 H 28.80136097 22.85581756 20.67926276 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1804 crystal_idx=1563 pbc="F F F" O 4.70033338 5.22194204 -4.86304868 H 4.92241483 4.30574009 -4.62057557 H 5.37725180 5.47231787 -5.51637576 30 Lattice="41.517063 0.0 0.0 0.0 41.517063 0.0 0.0 0.0 41.517063" Properties=species:S:1:pos:R:3 dft_energy_ryd=-595.80810093 molecule_idx=1805 crystal_idx=1563 pbc="F F F" O 16.79021152 21.93627936 -19.74477829 O 16.94571352 18.09340092 -18.85252940 H 17.54497392 15.90436958 -19.45463487 O 17.53351885 23.99485432 -19.50381632 N 17.68584063 22.79094584 -19.78099971 C 17.93494535 17.76806179 -19.47597452 O 18.25383290 16.47608026 -19.82088734 O 18.61313451 20.03717903 -19.84675215 C 19.04047829 22.36942284 -20.20500366 C 19.04367680 18.68005966 -19.98789431 H 19.25554430 18.44219617 -21.04329991 C 19.46668270 21.01354990 -20.25187987 H 19.58172755 24.41512294 -20.54338753 H 19.95601443 18.47721774 -19.39898099 C 19.92046791 23.38137847 -20.57853498 C 20.77240698 20.73588549 -20.69756267 H 21.10713590 19.70549890 -20.74810515 C 21.21626448 23.10020325 -20.98214047 O 21.55746219 25.23304923 -21.82902593 C 21.66096754 21.75820310 -21.06397967 N 22.09407862 24.24598509 -21.29779295 H 22.63332947 19.62520843 -22.36668274 O 22.91469337 21.52897294 -21.53311430 O 23.28781328 24.15678704 -20.97989772 H 23.35497262 19.64081832 -20.72919311 C 23.32258008 20.16889879 -21.69778005 C 24.71520672 20.16180962 -22.31722339 O 25.11692593 18.85520310 -22.45461813 O 25.37359628 21.12612969 -22.64894216 H 26.00776294 18.87918769 -22.86654728 19 Lattice="21.903588 0.0 0.0 0.0 21.903588 0.0 0.0 0.0 21.903588" Properties=species:S:1:pos:R:3 dft_energy_ryd=-181.46911489 molecule_idx=1806 crystal_idx=1564 pbc="F F F" H 8.66374211 10.60519218 -11.31424288 H 9.21864179 9.38411911 -10.11363314 C 9.47469008 9.92385580 -11.03406897 H 9.66742920 9.21759571 -11.84901604 H 9.62747343 12.35069230 -9.97474991 H 10.23643763 11.15107119 -8.77435077 H 10.20903487 12.12334935 -12.31981097 C 10.47277372 11.71510441 -9.68518075 N 10.71362467 10.72948767 -10.79910782 C 11.07432691 11.48583381 -12.09331932 H 11.17377648 10.71916487 -12.87283004 H 11.39691330 12.30154851 -9.59005381 H 11.56984438 9.28837625 -9.49666749 C 11.84839385 9.81451448 -10.41779026 H 11.99949544 9.10325476 -11.23837962 C 12.38430966 12.37039560 -12.06108117 O 12.58907169 12.88296953 -13.18425172 H 12.72849716 10.45849934 -10.28663169 O 13.01761168 12.44106317 -10.96092156 19 Lattice="21.903588 0.0 0.0 0.0 21.903588 0.0 0.0 0.0 21.903588" Properties=species:S:1:pos:R:3 dft_energy_ryd=-181.46911489 molecule_idx=1807 crystal_idx=1564 pbc="F F F" H 8.65317350 11.26070476 -11.27805790 H 9.20761274 12.48975274 -10.08539909 C 9.45762215 11.95455968 -11.01013809 H 9.62643009 12.66416275 -11.82748610 H 9.66510368 9.52990078 -9.95514253 H 10.27392763 10.73834898 -8.76355843 H 10.20613567 9.76750966 -12.30887069 C 10.50476199 10.17854795 -9.67840147 N 10.71258972 11.16837656 -10.79524077 C 11.06476024 10.41842946 -12.09551161 H 11.13990946 11.18695074 -12.87591925 H 11.43937524 9.60664870 -9.59821982 H 11.56641847 12.62211956 -9.50532880 C 11.83869919 12.10087714 -10.43109764 H 11.96571279 12.81482783 -11.25343026 C 12.38881512 9.55454244 -12.08448541 O 12.58394156 9.04580304 -13.21110935 H 12.73075619 11.47073461 -10.31424046 O 13.04034262 9.49329072 -10.99445025 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1808 crystal_idx=1564 pbc="F F F" H 4.22859960 5.13735408 -5.13436691 O 5.01516312 4.61859382 -4.88993898 H 5.75623727 5.24405210 -4.97569411 16 Lattice="24.2116938 0.0 0.0 0.0 24.2116938 0.0 0.0 0.0 24.2116938" Properties=species:S:1:pos:R:3 dft_energy_ryd=-302.58390311 molecule_idx=1809 crystal_idx=1565 pbc="F F F" H 10.26607891 9.59287530 -10.56692713 O 10.38614968 10.47566351 -10.97926875 H 10.84852389 11.99123975 -13.14374399 H 11.26304053 12.96682635 -11.00453602 C 11.65853907 10.87037415 -10.69858881 C 11.91527148 12.09524401 -12.87929101 O 11.72926108 14.47397926 -13.18929378 C 12.00682805 12.21669154 -11.32538583 H 12.17710971 15.24410318 -13.60269117 O 12.44721835 10.22206878 -10.02304719 C 12.46369451 13.37195942 -13.50956475 O 12.63638336 10.97087673 -13.35608923 O 13.30063970 12.62031773 -10.90883304 H 13.42486747 11.32974369 -13.81889216 O 13.46123296 13.39093632 -14.21823689 H 13.69190258 11.84384151 -10.45235153 22 Lattice="25.3283058 0.0 0.0 0.0 25.3283058 0.0 0.0 0.0 25.3283058" Properties=species:S:1:pos:R:3 dft_energy_ryd=-276.29140077 molecule_idx=1810 crystal_idx=1566 pbc="F F F" H 10.18739365 11.92149651 -11.17048377 H 10.29859065 12.83123925 -14.27976381 H 10.55271353 13.44793493 -11.99219062 C 10.98016889 12.48316419 -11.67966193 C 11.25424571 12.29220783 -14.25895106 H 11.20970281 11.50706916 -15.02928459 H 11.39591551 10.65269972 -12.79158286 C 11.60652994 11.72462126 -12.87119685 O 12.08934694 13.36662469 -9.63366963 C 12.12626595 12.78876670 -10.72712843 C 12.40948226 13.22418557 -14.61634734 O 12.51997078 13.96844142 -15.59980493 C 13.14021202 11.97333351 -12.72565972 N 13.29292769 12.36045880 -11.32970254 N 13.39261868 13.04949604 -13.66819557 H 13.78890023 11.11230143 -12.95523794 N 14.54249073 12.85528995 -10.87280488 H 14.30050092 13.45645898 -10.06921296 N 14.72557210 13.44748392 -13.92717330 H 14.66396488 14.04168935 -14.76709383 H 15.03298243 14.01616262 -13.13045589 H 15.07648980 12.06586028 -10.49138359 33 Lattice="45.95959116 0.0 0.0 0.0 45.95959116 0.0 0.0 0.0 45.95959116" Properties=species:S:1:pos:R:3 dft_energy_ryd=-354.19482373 molecule_idx=1811 crystal_idx=1567 pbc="F F F" H 21.24114873 26.90308144 19.19006668 N 21.72327582 25.34700370 20.42610606 N 21.74434100 26.63954666 20.03003072 H 22.21180561 20.83974869 19.49113075 H 22.30451170 22.82476796 20.59135008 H 22.25466740 18.09141569 19.26760123 C 22.42037202 20.11084593 20.26431404 C 22.43759325 18.73537037 20.12112728 C 22.45699821 25.33071254 21.56170503 C 22.45962207 27.45094447 20.86421583 C 22.58761615 22.83875203 21.64265952 H 22.58012693 28.51134753 20.67068645 C 22.73929637 20.35187855 21.63145151 C 22.69732990 24.07824516 22.29310982 N 22.75391733 18.23319700 21.35108492 C 22.85030491 21.64234480 22.32867571 N 22.94332521 19.18712617 22.28760739 H 22.85657409 17.26007675 21.61603040 C 22.93640369 26.63439500 21.87414817 C 23.06303765 24.10853304 23.64680594 C 23.22219272 21.69147973 23.68323778 H 23.23731435 25.08358675 26.44914339 H 23.14306632 25.06884957 24.15637754 C 23.32589584 22.92159553 24.35087666 H 23.42902302 20.76777564 24.22084270 C 23.61621303 24.09053824 26.65915929 C 23.70256316 22.98004897 25.77132743 H 23.56912442 26.92704068 22.70400670 C 24.09321302 23.62761192 27.87225274 H 24.21068225 24.10640710 28.83780193 N 24.20608027 21.89767777 26.40562909 N 24.43044910 22.31962322 27.66868343 H 24.82009141 21.66660829 28.33893066 15 Lattice="22.365526680000002 0.0 0.0 0.0 22.365526680000002 0.0 0.0 0.0 22.365526680000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-149.88248635 molecule_idx=1812 crystal_idx=1568 pbc="F F F" H 8.85307867 9.76413627 -10.37319008 H 9.43979320 9.79261651 -12.66938536 H 9.31801842 11.05336128 -9.41393775 N 9.64645035 10.30037798 -10.02245235 C 10.31188488 10.40000600 -12.40028202 C 10.49486446 10.75587034 -11.05921427 N 11.13283392 10.75114077 -13.40897939 H 11.49508073 11.26425393 -8.71419467 C 11.62083693 11.54805568 -10.72905988 N 11.81104175 11.94530961 -9.40427986 C 12.18957108 11.51968555 -13.07959097 C 12.46744510 11.93879022 -11.77582667 H 12.73403773 12.31738863 -9.19493853 H 12.85099555 11.80980703 -13.89982253 H 13.34667446 12.55180736 -11.56745289 27 Lattice="42.32933208 0.0 0.0 0.0 42.32933208 0.0 0.0 0.0 42.32933208" Properties=species:S:1:pos:R:3 dft_energy_ryd=-354.48486871 molecule_idx=1813 crystal_idx=1569 pbc="F F F" H 16.32668361 16.71301312 -21.22021636 C 17.15477127 17.32538664 -20.87899013 H 17.59673725 16.65532873 -18.76609348 C 17.75701619 17.26318179 -19.64918473 H 17.64371107 18.68644255 -22.62264686 C 17.83096789 18.34584898 -21.61040624 O 18.77457099 18.18159141 -19.56032546 C 18.80680944 18.84257240 -20.78045835 C 19.79809608 19.89264588 -21.01500858 O 19.80974910 20.50961990 -22.10742053 H 20.59736942 19.58534582 -19.12647808 N 20.68641312 20.13540961 -19.98105030 H 21.14881002 21.55461287 -21.76075326 H 21.63901137 23.02604978 -23.28961752 C 21.75592163 21.07271903 -19.91820983 N 21.87324094 21.80137317 -21.05705739 C 22.50411982 23.37553216 -22.72264203 C 22.77463269 22.80679130 -21.45955754 S 22.64580270 21.11964905 -18.50854944 H 23.10376158 24.79818252 -24.21817672 C 23.33082012 24.36703794 -23.24300177 C 23.88509096 23.25034806 -20.72178373 H 24.09197045 22.81489129 -19.74821696 C 24.44292128 24.80855432 -22.51397993 C 24.70717588 24.24663027 -21.26119798 H 25.09463342 25.58124215 -22.92176580 H 25.56769282 24.58850043 -20.68571226 15 Lattice="26.10739404 0.0 0.0 0.0 26.10739404 0.0 0.0 0.0 26.10739404" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.60460966 molecule_idx=1814 crystal_idx=1570 pbc="F F F" S 10.07248363 13.52640042 -11.62170943 H 10.76300818 11.42434765 -10.53979811 H 10.94859326 15.11247177 -13.27091953 C 11.08784543 12.18049509 -11.24757417 C 11.19280498 14.19515037 -12.74313414 C 12.25487161 12.26015086 -11.97078929 C 12.32742697 13.41314000 -12.83551791 C 13.56317067 13.42954082 -13.59122489 S 13.67811483 11.22048524 -12.06402803 H 13.77676128 15.16217255 -14.97824732 C 14.14779334 14.23711082 -14.54727999 C 14.38387873 12.28408620 -13.28286776 C 15.55278373 12.22835147 -14.00519576 S 15.65941036 13.59328032 -15.05825468 H 16.33812143 11.47988481 -13.99052740 35 Lattice="36.82009548 0.0 0.0 0.0 36.82009548 0.0 0.0 0.0 36.82009548" Properties=species:S:1:pos:R:3 dft_energy_ryd=-423.74598177 molecule_idx=1815 crystal_idx=1571 pbc="F F F" H 16.11820471 18.49646320 -20.73808775 H 16.43359239 18.47185361 -18.16440513 H 16.56483163 20.29123807 -15.93239792 H 16.53797371 18.50761476 -15.87090788 H 16.66731388 20.18119895 -20.88555900 H 16.66131380 20.21085050 -18.45224067 H 16.88657667 16.56361216 -18.99941318 C 17.00667124 19.13792721 -20.82952223 C 17.20227852 19.24513732 -18.32275357 C 17.20642713 19.37628306 -15.92722224 H 17.27581941 16.40727068 -20.73008111 H 17.51345533 18.89268938 -21.77327628 O 17.57097070 19.03654693 -13.55341879 C 17.71826324 16.49235678 -19.70996444 O 17.84606805 14.15763132 -19.06036106 C 17.95517482 18.94943712 -19.63092829 C 18.01112611 19.41257704 -14.63722347 N 18.04493715 19.27963685 -17.12324184 C 18.42650624 15.17401601 -19.43553143 H 18.50229449 21.37011233 -17.30985442 N 18.61920152 17.63309850 -19.56999706 H 18.76983200 19.68170071 -19.73711268 C 19.00479886 20.38246329 -17.16668376 N 19.29372151 19.95480664 -14.75350949 H 19.46275384 17.48306698 -21.55783230 H 19.70783790 20.24697929 -17.99591132 C 19.75368702 17.50954364 -20.48005833 N 19.80200157 15.17871892 -19.68247559 C 19.85883671 20.48790413 -15.91247968 H 19.85159976 20.01603685 -13.89879669 H 20.30100462 14.30264990 -19.51367441 H 20.43833825 18.35622164 -20.34154096 C 20.54738438 16.23757190 -20.21106675 O 20.96317083 21.02737700 -15.89868276 O 21.74418590 16.11556132 -20.46194123 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1816 crystal_idx=1572 pbc="F F F" H 4.59005149 4.41819816 -4.64584183 O 5.05511192 5.27058118 -4.71440846 H 5.35483659 5.31122067 -5.63974972 22 Lattice="38.42166636 0.0 0.0 0.0 38.42166636 0.0 0.0 0.0 38.42166636" Properties=species:S:1:pos:R:3 dft_energy_ryd=-545.63113877 molecule_idx=1817 crystal_idx=1572 pbc="F F F" O 14.50857899 17.05383771 -19.72792991 N 15.57646619 16.75533107 -20.21788181 O 15.91642941 15.84923194 -20.94727896 N 16.47806512 18.77012950 -19.07158885 N 16.72054034 17.70834457 -19.84148750 N 17.52318274 21.37701026 -17.50519740 C 17.71362033 19.29385211 -18.94753724 N 17.96524238 17.44907010 -20.24054547 C 18.18214445 20.45670204 -18.24138227 H 18.32603869 23.00226610 -16.54382706 N 18.51545847 22.18475514 -17.11890083 C 18.63980472 18.46951385 -19.67391173 C 19.57329973 20.78470475 -18.24888854 N 19.75970080 21.90357469 -17.51742525 C 20.04060488 18.79777945 -19.67748365 C 20.50733733 19.95094895 -18.95868329 N 21.09669857 18.17695962 -20.23990759 N 21.84747938 20.02677157 -19.08374253 N 22.09878443 18.96084272 -19.84604991 N 23.54613143 18.60176168 -20.22054829 O 23.63914344 17.61861684 -20.92280473 O 24.37310631 19.35585339 -19.75485521 22 Lattice="39.645018 0.0 0.0 0.0 39.645018 0.0 0.0 0.0 39.645018" Properties=species:S:1:pos:R:3 dft_energy_ryd=-525.49316222 molecule_idx=1818 crystal_idx=1573 pbc="F F F" N 15.45765617 17.72059381 -20.44196199 N 16.48161411 18.22884155 -20.47318402 N 17.56496773 18.83112032 -20.30579644 N 17.89064593 21.86326596 -14.71657201 N 18.18492486 18.46989088 -22.63469827 C 18.41154347 18.87907455 -21.40171911 N 18.39661220 21.48692810 -15.66995233 N 18.76779017 21.04903843 -16.77986450 N 19.35144745 18.65381520 -23.37654478 N 19.73350764 19.34806023 -21.28402072 N 19.82613934 20.10146975 -19.22784264 C 20.13711944 20.96881096 -16.98113566 C 20.25846111 19.15565694 -22.56444299 N 20.51114056 19.79743536 -20.24574340 N 20.63386827 20.50672423 -18.19828692 N 21.12823556 21.28075195 -16.16749216 N 21.57720773 19.50296325 -22.82172623 N 22.00832854 19.21884865 -23.95921418 C 22.02261286 20.56243698 -18.04937007 N 22.31883347 21.01485357 -16.85342743 N 22.55069539 19.02432443 -24.94679102 H 22.71407026 20.26251711 -18.82763527 39 Lattice="36.21548448 0.0 0.0 0.0 36.21548448 0.0 0.0 0.0 36.21548448" Properties=species:S:1:pos:R:3 dft_energy_ryd=-249.96505406 molecule_idx=1819 crystal_idx=1574 pbc="F F F" H 14.30779952 15.69519031 -17.51155205 H 15.25691235 15.85041927 -19.01557640 C 15.32502050 15.71999148 -17.92512136 H 15.77481502 13.86401250 -16.75344276 H 15.81690702 17.28782681 -16.39487431 C 16.24677553 14.54790692 -17.47086883 C 16.27463078 16.73749625 -17.22589871 H 16.31595908 20.21480746 -18.30079194 H 16.43993839 18.08712618 -18.95925047 H 16.67772322 13.95057445 -18.28780416 H 16.93976427 20.73332878 -16.70667737 C 17.08498259 17.66509673 -18.17354487 C 17.20474315 20.23756057 -17.65221723 C 17.24353396 15.56100526 -16.82171413 H 17.41707872 15.41942816 -15.74829686 H 17.50646249 16.02380768 -19.46021665 C 17.63253569 18.80629888 -17.30356744 H 17.85051910 22.03381940 -18.63571974 H 18.11566659 19.72816103 -20.10548728 C 18.11139928 16.66715089 -18.79622476 O 18.28042939 18.58382278 -16.27422219 C 18.30833163 21.07653751 -18.34880836 C 18.54555207 15.79749225 -17.60104603 H 18.77465245 17.73916093 -20.55546189 C 18.87226445 20.33449096 -19.59176710 H 19.01172061 14.85662041 -17.93298761 C 19.23498167 17.24963541 -19.68398259 H 19.27413498 21.06910778 -20.31053846 H 19.25739843 16.35059634 -16.97313812 H 19.34404846 20.92793964 -16.41931680 C 19.55301752 21.31056579 -17.42625929 H 19.79043522 22.37974510 -17.34473396 H 19.81623675 16.39793283 -20.07459024 C 20.00002995 19.54189898 -18.97511790 C 20.14334336 18.20937005 -18.97115834 C 20.72210895 20.50373578 -18.06469455 H 20.92372350 17.78070905 -18.33576165 H 21.34973515 19.99381394 -17.32288536 H 21.36606505 21.17719233 -18.65605888 11 Lattice="21.66608304 0.0 0.0 0.0 21.66608304 0.0 0.0 0.0 21.66608304" Properties=species:S:1:pos:R:3 dft_energy_ryd=-390.36329256 molecule_idx=1820 crystal_idx=1575 pbc="F F F" S 7.90667763 10.76417082 -11.53973074 N 8.47321852 9.31123455 -11.24395878 N 8.81118500 12.04274729 -11.44927211 S 9.90651767 8.70320404 -10.81464192 S 10.31590855 12.53291081 -11.11946735 C 11.16208834 9.81544315 -10.63208514 C 11.33780381 11.17751038 -10.73481553 H 12.07395525 9.26659847 -10.36190991 N 12.70056254 11.68634602 -10.47553915 O 12.82397224 12.92957667 -10.55516690 O 13.62018316 10.90233050 -10.20548513 16 Lattice="25.39699596 0.0 0.0 0.0 25.39699596 0.0 0.0 0.0 25.39699596" Properties=species:S:1:pos:R:3 dft_energy_ryd=-241.85854206 molecule_idx=1821 crystal_idx=1576 pbc="F F F" H 10.41963430 12.65422994 -10.72426596 O 10.68148903 15.35407109 -11.47079160 C 11.25017846 12.50496166 -11.40227596 N 11.59330865 14.90215151 -12.20628769 H 11.75463660 10.31077490 -11.33757443 C 11.85324130 13.53208612 -12.15690790 C 11.89625520 11.32250147 -11.69278946 O 12.29982200 15.59791995 -12.99234657 N 12.87531800 12.95540551 -12.91216575 N 12.89808359 11.60884802 -12.62209704 C 13.84854234 13.23671803 -13.83575067 H 13.97640095 14.25064302 -14.18637131 C 13.89367533 11.01745269 -13.36001615 H 14.08334676 9.95458031 -13.28450975 C 14.49120896 12.02590257 -14.11938412 H 15.30757727 11.89447193 -14.81918439 11 Lattice="21.7339794 0.0 0.0 0.0 21.7339794 0.0 0.0 0.0 21.7339794" Properties=species:S:1:pos:R:3 dft_energy_ryd=-262.61035525 molecule_idx=1822 crystal_idx=1577 pbc="F F F" O 9.32013709 12.80038613 -13.06911603 N 9.37758581 10.69592268 -11.38031554 O 9.84869733 9.75733119 -10.41982150 N 10.39256241 12.60525488 -12.48520496 C 10.44010583 11.46241452 -11.53758983 C 11.14627432 10.11574653 -10.14594768 H 11.36915007 8.62000444 -8.75688342 O 11.43451895 13.25860245 -12.60564297 N 11.56193125 11.17385744 -10.81722053 N 11.83340783 9.36082921 -9.26694648 H 12.77076357 9.64478502 -9.01044542 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1823 crystal_idx=1577 pbc="F F F" H 4.56909133 4.49260600 -5.43464475 O 4.77427782 5.32595040 -4.97510315 H 5.65663085 5.18144361 -4.59025211 18 Lattice="24.95903004 0.0 0.0 0.0 24.95903004 0.0 0.0 0.0 24.95903004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-183.65770704 molecule_idx=1824 crystal_idx=1578 pbc="F F F" O 10.53281618 13.18603833 -9.54954984 O 10.68086724 13.53576867 -11.88380674 H 11.06799295 12.81844945 -15.69548070 C 11.08743901 13.03364544 -10.60798983 C 11.82373568 12.90342396 -12.50118085 C 11.88941480 13.30290158 -15.16209460 H 12.06338188 14.34406005 -15.44463187 C 12.15394290 12.90116404 -13.77307500 C 12.29996602 12.36884101 -11.19803597 H 12.50857720 10.52515975 -9.96590510 C 12.92030756 11.03075872 -10.83926135 H 13.10479090 11.39055243 -15.09493318 C 13.11605939 12.44222122 -14.79656882 H 13.18488347 10.39032848 -11.68020244 C 13.70388339 12.29497600 -10.62259988 H 13.82585533 12.65512148 -9.60126436 H 14.10090516 12.91477559 -14.84126901 H 14.50921720 12.53585020 -11.31618689 26 Lattice="40.17458844 0.0 0.0 0.0 40.17458844 0.0 0.0 0.0 40.17458844" Properties=species:S:1:pos:R:3 dft_energy_ryd=-254.46092319 molecule_idx=1825 crystal_idx=1579 pbc="F F F" O 17.86335980 16.28593203 -22.46849439 H 18.57330827 17.93656301 -20.61178081 C 18.64511923 17.24106417 -22.65924225 H 18.94889786 16.76491964 -24.78451885 C 19.01476192 18.16165972 -21.58420258 H 19.20927436 19.81190078 -16.90212775 C 19.22569164 17.47865315 -24.00659561 H 19.26815748 19.25645769 -19.11957729 H 19.79596209 21.27063182 -14.97426498 C 19.83593779 20.69306208 -17.05283067 C 19.85072794 19.22932365 -21.76994825 C 19.91351635 20.08352464 -19.43425935 C 20.03982030 18.52736583 -24.23560863 C 20.16418352 21.51131843 -15.97172422 C 20.26390215 20.16951901 -20.74333392 C 20.30168022 20.97985269 -18.35574087 C 20.40631847 19.47136618 -23.15411054 H 20.47092585 18.73993423 -25.21473478 C 20.96615460 22.64064233 -16.17248763 H 20.91273592 20.97350885 -21.09703363 O 21.15834414 20.43171458 -23.38683108 C 21.11997264 22.11864544 -18.53954051 H 21.22320944 23.28593678 -15.33183008 C 21.44163606 22.93849108 -17.45960319 H 21.49978391 22.35862625 -19.53339313 H 22.06576194 23.81853002 -17.61532881 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1826 crystal_idx=1580 pbc="F F F" H 4.39580638 5.51332904 -4.94149746 O 4.82754264 4.64225951 -4.99029352 H 5.77665098 4.84441147 -5.06820903 34 Lattice="32.72990868 0.0 0.0 0.0 32.72990868 0.0 0.0 0.0 32.72990868" Properties=species:S:1:pos:R:3 dft_energy_ryd=-359.32618493 molecule_idx=1827 crystal_idx=1580 pbc="F F F" H 12.93190418 17.57545593 -16.06168039 H 13.26298546 15.19674038 -15.57614276 O 14.07960907 17.54442913 -18.58895718 H 13.81343253 15.61701832 -17.21707589 C 13.94995094 17.23298752 -15.81367705 C 14.04397369 15.73421045 -16.15037597 H 14.10990656 17.39303129 -14.73651268 C 15.02204980 17.94548211 -17.90308166 N 14.95069388 18.04243258 -16.51589560 H 15.15550099 13.06471271 -16.08297051 H 15.24632470 13.97643490 -17.60410754 O 16.21773754 18.32320369 -18.45482442 H 15.36012290 19.30461336 -14.89780515 N 15.39832375 15.20125040 -15.92738300 C 15.66186777 13.91411761 -16.58676214 H 15.56905529 15.10318416 -14.92227577 C 15.90056177 18.84206364 -15.73829979 H 16.84840593 16.50289320 -16.49040573 H 16.26281507 19.64786107 -16.39050637 H 16.80880601 17.40901779 -14.34811674 C 17.10194632 18.03185206 -15.22111214 C 17.16861286 13.62252502 -16.67314802 H 17.32803097 12.55542358 -16.88225855 N 17.59955534 17.20713373 -16.32819748 H 17.66416343 13.85137190 -15.71789439 H 17.88970864 18.72282776 -14.88173273 H 16.95438544 18.05861948 -17.81477158 S 17.96882725 14.59477044 -18.00812909 H 18.60722528 15.79360725 -15.09207376 C 18.79278956 16.43464862 -15.98184701 C 19.26167030 15.56873743 -17.15550539 H 19.60932771 17.12299010 -15.70698750 H 19.64002553 16.21365156 -17.96249673 H 20.08238473 14.91338188 -16.82967036 42 Lattice="36.43393824 0.0 0.0 0.0 36.43393824 0.0 0.0 0.0 36.43393824" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.07829275 molecule_idx=1828 crystal_idx=1581 pbc="F F F" H 14.71537323 15.86900616 18.30139339 H 15.44542855 19.49875332 18.55807856 H 15.58847076 14.93797033 19.51993850 C 15.65666365 15.32529774 18.48972023 H 15.69630474 14.46623859 17.81127262 H 15.86033410 17.73659020 19.56538795 O 16.17158898 20.13806539 18.45324811 C 16.84345960 16.24615843 18.36934035 C 16.87723194 17.31975923 19.43684370 H 16.92844078 21.19973321 16.16985227 H 16.94711147 14.51259925 16.24963358 H 17.05604668 18.72045059 17.21886347 H 17.09696761 16.84415076 20.40987169 H 17.09120369 19.75974518 20.76727713 C 17.34667045 19.37987711 18.06163876 H 17.42215982 22.29682086 17.44627315 C 17.79917139 21.52192029 16.75949773 C 17.82298518 16.12616155 17.44929834 C 17.87586370 18.46927799 19.20316823 C 17.87689396 15.07930538 16.36653099 C 18.04185234 19.28066287 20.49907276 H 18.11249516 15.54917635 15.39769706 H 18.34684857 18.62118032 21.32198158 C 18.36571584 20.36079840 17.52739761 H 18.54672871 21.97548417 16.09830974 H 18.69321794 14.36597931 16.56945442 H 18.79978253 20.06783192 20.38367345 H 18.90759322 17.74887654 16.55936464 C 19.01115062 17.06167443 17.41837483 H 19.18000138 16.04487678 19.93789276 C 19.23531061 17.85778517 18.73346527 C 19.70492383 20.17371390 17.68027047 C 19.84134281 16.90617703 19.77538490 H 19.92420377 16.47731294 17.21375345 H 20.02151891 17.41236349 20.73103823 C 20.22666238 18.98347356 18.40252333 H 20.60689841 22.14801989 17.55701648 H 20.64693933 21.22921536 16.04105874 C 20.73271725 21.13932322 17.13519263 H 20.80953728 16.54474305 19.40811026 O 21.43347155 18.87096357 18.67011424 H 21.73959486 20.77936367 17.37860218 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1829 crystal_idx=1582 pbc="F F F" H 4.55167133 4.72494287 -4.40390928 O 4.88995164 5.37961824 -5.03991712 H 5.55837704 4.89543891 -5.55617361 26 Lattice="46.940516280000004 0.0 0.0 0.0 46.940516280000004 0.0 0.0 0.0 46.940516280000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-368.77956697 molecule_idx=1830 crystal_idx=1582 pbc="F F F" H 18.18860247 21.09139678 19.60466537 H 19.04037379 22.53112889 19.22401091 N 19.07191697 21.59225169 19.61466936 H 18.94855958 19.76989685 21.47102818 C 19.85810806 21.48997505 20.74514010 N 19.77179872 20.35885945 21.50358542 H 20.31951037 20.41921568 22.36518335 N 20.72155578 22.47014245 20.98903900 N 21.43686612 22.22227501 22.13248286 C 22.33652825 23.16001126 22.39499319 H 22.11401482 24.28930879 20.71840824 N 22.53243864 24.28444909 21.64284388 N 23.06860416 22.92852909 23.55897520 H 23.37360759 24.81622896 21.84760670 N 23.96852783 23.84090871 23.75982140 H 24.46247639 22.77355096 25.56343541 C 24.68700011 23.63615110 24.91579971 N 25.62029048 24.50941610 25.19496361 N 26.30839605 24.27001960 26.34808069 H 26.83119889 26.24265978 24.87471560 C 27.21237557 25.22880236 26.55501281 N 27.37030281 26.31054882 25.74034697 N 27.96234520 25.15279245 27.70373602 H 27.91603149 24.25797694 28.18336618 H 28.20731019 26.87883007 25.77331490 H 28.84554100 25.64895535 27.74905633 23 Lattice="34.3866222 0.0 0.0 0.0 34.3866222 0.0 0.0 0.0 34.3866222" Properties=species:S:1:pos:R:3 dft_energy_ryd=-444.80825762 molecule_idx=1831 crystal_idx=1583 pbc="F F F" O 15.11760405 17.12872312 -16.80508515 S 15.33543277 18.62159759 -14.07827545 H 15.42798504 14.19999241 -19.64684059 C 16.24726257 17.42496075 -16.41215921 N 16.31159804 19.75290841 -13.26863018 H 16.87940325 15.76747266 -21.22182823 C 16.50848566 18.35943857 -15.29030090 C 16.50077286 14.41599262 -19.51947926 N 16.91430592 15.62782862 -20.21826734 S 17.78016575 18.16817380 -19.76507138 C 17.30155448 16.63682948 -19.39185279 C 16.77148444 14.76006792 -18.05477864 O 16.61838819 14.06403280 -17.06685264 N 17.25252911 16.08336436 -18.08605059 N 17.39663832 16.83636194 -16.95162124 H 17.08154458 13.53002455 -19.81644137 N 17.43938306 19.93593019 -13.88480182 C 17.60429243 19.17728240 -15.02190673 H 18.31710753 17.24876039 -16.81360697 C 18.85831030 19.33613228 -15.82894818 H 19.34340443 20.28020885 -15.55718784 H 18.64022521 19.34164849 -16.90717183 H 19.57673443 18.52688013 -15.61745417 22 Lattice="27.674302320000002 0.0 0.0 0.0 27.674302320000002 0.0 0.0 0.0 27.674302320000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.10144311 molecule_idx=1832 crystal_idx=1584 pbc="F F F" O 10.72355608 14.55971429 -15.27049751 H 11.70263165 12.53767737 -14.19486683 C 11.75593377 15.00027284 -14.74983721 H 11.90129184 17.07653579 -15.24123945 N 12.28913955 16.27902153 -14.75226244 H 12.55929065 12.69315190 -12.63910183 C 12.63961841 12.86780148 -13.72472553 N 12.71292292 14.30093711 -13.98145059 N 13.48974598 16.39427391 -14.07579302 H 13.57377587 11.02776081 -14.28237942 C 13.71617343 15.18046162 -13.61832913 C 13.83966664 12.09587229 -14.28706168 H 13.98747835 12.38675024 -15.33899134 H 14.60287546 14.41487721 -11.83663046 C 14.91605911 14.77537632 -12.83259519 H 14.95687362 11.98393887 -12.44318822 C 15.14390492 12.27350220 -13.49233198 H 15.51464217 15.68267488 -12.67895149 C 15.76556761 13.68004693 -13.51600636 H 15.88904961 11.56208788 -13.88036774 H 15.97451506 13.98200468 -14.55491003 H 16.73628607 13.63625858 -12.99948119 22 Lattice="27.674302320000002 0.0 0.0 0.0 27.674302320000002 0.0 0.0 0.0 27.674302320000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.10144311 molecule_idx=1833 crystal_idx=1584 pbc="F F F" O 10.72355608 13.11219469 -15.27049751 H 11.70263165 15.13423161 -14.19486683 C 11.75593377 12.67163614 -14.74983721 H 11.90129184 10.59537319 -15.24123945 N 12.28913955 11.39288745 -14.75226244 H 12.55929065 14.97875708 -12.63910183 C 12.63961841 14.80410750 -13.72472553 N 12.71292292 13.37097187 -13.98145059 N 13.48974598 11.27763507 -14.07579302 H 13.57377587 16.64414817 -14.28237942 C 13.71617343 12.49144736 -13.61832913 C 13.83966664 15.57603669 -14.28706168 H 13.98747835 15.28515874 -15.33899134 H 14.60287546 13.25703177 -11.83663046 C 14.91605911 12.89653266 -12.83259519 H 14.95687362 15.68797011 -12.44318822 C 15.14390492 15.39840678 -13.49233198 H 15.51464217 11.98923410 -12.67895149 C 15.76556761 13.99186205 -13.51600636 H 15.88904961 16.10982110 -13.88036774 H 15.97451506 13.68990430 -14.55491003 H 16.73628607 14.03565040 -12.99948119 46 Lattice="47.41256268 0.0 0.0 0.0 47.41256268 0.0 0.0 0.0 47.41256268" Properties=species:S:1:pos:R:3 dft_energy_ryd=-689.05854053 molecule_idx=1834 crystal_idx=1585 pbc="F F F" H 17.48508643 23.45054444 22.53235179 H 18.18087797 25.36772304 20.94037707 H 18.29227671 22.18910995 21.55137381 C 18.43546809 22.93741778 22.34146067 H 18.75988970 22.42185668 23.25466989 H 18.84600003 24.10627811 19.86372127 C 19.07409933 24.77768651 20.70078296 C 19.48479644 23.95388620 21.91235054 O 19.73403560 24.91063584 22.98879689 H 19.87566414 25.46928187 20.41255107 H 20.54495247 23.38511563 24.20442969 H 20.71895733 25.07366712 24.77918789 O 20.68827984 23.18971782 21.66049297 C 20.71745779 24.42688850 23.89499568 H 21.85768082 24.84104770 21.05098257 C 21.88586206 23.97061791 21.72243780 C 22.08370483 24.48191940 23.17164633 O 22.26820711 26.71098807 22.29126703 N 22.56279675 25.98037085 23.23362783 H 22.70257595 23.30645578 21.42262192 O 22.77720928 23.02555445 24.98215648 N 23.08031272 23.69728531 23.94708459 O 23.12259513 26.31860503 24.28203919 O 24.28585085 21.08985187 23.12640759 N 24.32814120 23.71117409 23.46138100 O 24.63124717 24.38290936 22.42629565 H 24.70588929 24.10201205 25.98583545 N 24.84567523 21.42809791 24.17484918 O 25.14025603 20.69747486 25.11718895 C 25.32475152 22.92654033 24.23680914 C 25.52259226 23.43784094 25.68601716 H 25.55077885 22.56741354 26.35747394 C 26.69099589 22.98157392 23.51345971 O 26.72017753 24.21873693 25.74796861 H 26.68949709 22.33479906 22.62926043 H 26.86350046 24.02334517 23.20402150 H 27.53278064 21.93917922 26.99592110 O 27.67441702 22.49782604 24.41965971 C 27.92365960 23.45456990 25.49610954 C 28.33435135 22.63076274 26.70767584 H 28.56247533 23.30217774 27.54472568 H 28.64857015 24.98658814 24.15378619 C 28.97299576 24.47103602 25.06699808 H 29.11619386 25.21934426 25.85709136 H 29.22756942 22.04071644 26.46808507 H 29.92337346 23.95790200 24.87609990 30 Lattice="43.5944376 0.0 0.0 0.0 43.5944376 0.0 0.0 0.0 43.5944376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-424.99173709 molecule_idx=1835 crystal_idx=1586 pbc="F F F" H 18.32094888 25.11939909 -18.03950012 H 18.89578272 23.42935986 -18.03951794 S 18.99846304 24.48596275 -20.21695326 H 19.23805777 22.22079624 -21.90145322 C 19.12055389 24.44992753 -18.38617160 H 20.08384031 20.57600024 -23.35123169 C 20.22929558 22.44526339 -21.50448015 C 20.38689555 23.47564665 -20.62483691 H 20.42519675 24.97890265 -16.75504561 C 20.47946797 24.92064555 -17.85618768 H 20.69066790 25.93135596 -18.23704589 C 21.09166186 20.67053031 -22.94354888 N 21.24577501 21.64588211 -21.98195864 H 21.42571615 22.95406428 -17.88091180 C 21.63122377 23.97944377 -18.22428640 S 21.69627994 18.55282788 -24.53016061 S 21.98921860 23.93161154 -20.02551176 C 22.07919597 19.83881153 -23.38322684 H 22.18686444 21.79834549 -21.60705277 H 22.56954004 24.31693430 -17.76284516 H 22.69408651 19.85736396 -26.31307957 H 22.85034980 18.09603895 -26.54244122 C 22.95717057 18.91162247 -25.81389952 S 23.71731841 19.92870856 -22.71405013 C 24.39316672 18.95717316 -25.27670466 H 24.39202558 21.07232444 -24.73720026 H 24.64134578 17.99580704 -24.80180404 C 24.64878835 20.10077757 -24.28810356 H 25.07593924 19.09388417 -26.13318215 H 25.70606724 20.12549308 -23.98851235 19 Lattice="27.61783668 0.0 0.0 0.0 27.61783668 0.0 0.0 0.0 27.61783668" Properties=species:S:1:pos:R:3 dft_energy_ryd=-208.62525319 molecule_idx=1836 crystal_idx=1587 pbc="F F F" H 11.23758457 13.24321140 -13.92890417 H 11.43892279 13.88390559 -15.58351748 H 11.52456929 14.99077766 -14.19071739 C 11.77303061 13.97947496 -14.54125883 C 13.28725778 13.74229343 -14.43168902 H 13.75085606 14.75084404 -12.64147768 H 13.54361938 12.73290317 -14.78365146 N 13.74158337 13.81746291 -13.04843209 C 14.02683190 14.82263582 -15.24353649 O 14.16721022 15.97338083 -14.80589010 H 14.47374536 13.46053758 -16.75009970 H 14.58748420 12.50188942 -10.36407029 N 14.45446784 14.43879011 -16.48361771 C 14.52059074 12.83436482 -12.48091622 H 14.97962211 15.10867376 -17.03919222 H 14.89718810 14.20880571 -10.80604222 C 15.06476194 13.16367973 -11.10012778 O 14.73695226 11.74449910 -13.03491321 H 16.14087511 12.94902365 -11.08909962 10 Lattice="16.76860164 0.0 0.0 0.0 16.76860164 0.0 0.0 0.0 16.76860164" Properties=species:S:1:pos:R:3 dft_energy_ryd=-59.29407321 molecule_idx=1837 crystal_idx=1588 pbc="F F F" H 7.11669009 7.83108755 -7.29537943 H 7.25275647 9.26087468 -9.39750630 C 8.20255822 7.68296973 -7.39989633 H 8.48689980 8.14297858 -10.03875936 C 8.33165636 9.04294705 -9.40463855 H 8.62790206 7.54389154 -6.39621910 H 8.35665502 6.75180643 -7.98750370 N 8.78821172 8.87258632 -8.02311460 H 8.84758129 9.89553093 -9.86782804 H 9.80626117 8.79249940 -8.00632679 14 Lattice="20.48808384 0.0 0.0 0.0 20.48808384 0.0 0.0 0.0 20.48808384" Properties=species:S:1:pos:R:3 dft_energy_ryd=-249.43266015 molecule_idx=1838 crystal_idx=1589 pbc="F F F" O 8.11593392 11.39964503 -9.61031293 H 8.14397246 10.25806741 -11.83104569 H 8.67276895 8.96621533 -10.71032098 C 9.01357563 9.73568888 -11.42041739 N 9.35146141 11.39838885 -9.68828708 H 9.58030260 9.26482810 -12.23187620 N 9.91074102 10.70173073 -10.77810807 O 10.14275198 11.97503133 -8.92385100 C 11.32775658 10.38852745 -10.65154169 H 11.64665509 10.02782036 -11.63639930 N 11.60106691 9.33527625 -9.67834303 H 11.86672021 11.30725190 -10.39673104 C 11.86469912 9.37590351 -8.48378330 O 12.14051482 9.24454556 -7.33790305 35 Lattice="41.11979256 0.0 0.0 0.0 41.11979256 0.0 0.0 0.0 41.11979256" Properties=species:S:1:pos:R:3 dft_energy_ryd=-471.27864264 molecule_idx=1839 crystal_idx=1590 pbc="F F F" H 14.94825628 20.14075277 -21.46760373 H 15.17321937 21.37304011 -20.16582215 H 15.18600539 21.85025695 -21.90716483 C 15.45119315 21.07195735 -21.17985945 O 16.74009724 20.23230154 -23.39827401 N 16.90795403 20.86201941 -21.18858818 O 17.10885616 21.53148347 -18.98024948 C 17.44794019 20.42272994 -22.40461699 C 17.64951784 21.12427287 -20.01553000 H 18.80059553 18.84140632 -24.05630610 N 18.83643904 20.20197796 -22.45222541 C 19.09179370 20.87840914 -20.14514437 H 19.21333767 20.51292776 -24.50695287 C 19.35804547 19.73361806 -23.74765479 H 19.54342278 21.42891467 -18.11182216 C 19.66431679 20.42722565 -21.36277152 C 19.94651557 21.08942018 -19.06523739 H 20.42028790 19.51289203 -23.62274431 N 20.98135312 20.20644792 -21.52227888 C 21.31269295 20.86282036 -19.20402338 C 21.78239706 20.41535740 -20.46379190 O 21.90099117 21.47083247 -16.96316179 C 22.23729205 21.08026187 -18.08773774 H 22.95883614 18.91184128 -22.31127095 N 23.13474507 20.16995281 -20.63963346 N 23.59091146 20.81455394 -18.38037992 C 23.62485401 19.70034238 -21.94619229 H 23.62666331 20.52837790 -22.66848489 C 24.08803224 20.38183063 -19.62121461 H 24.21498992 20.45327990 -16.40600219 C 24.55064760 21.02171302 -17.28196577 H 24.57723804 22.08561570 -17.01151843 H 24.64266987 19.32682903 -21.80580139 O 25.29116510 20.18675532 -19.81942820 H 25.53157459 20.68242989 -17.62339407 28 Lattice="37.07352936 0.0 0.0 0.0 37.07352936 0.0 0.0 0.0 37.07352936" Properties=species:S:1:pos:R:3 dft_energy_ryd=-216.77077009 molecule_idx=1840 crystal_idx=1591 pbc="F F F" H 14.25915745 20.47661189 -16.24394503 H 14.62566213 21.98785410 -18.16853466 C 15.12352377 20.32608062 -16.89079108 C 15.33027676 21.17793711 -17.97836065 H 15.84229926 18.59938602 -15.78494938 C 16.01572322 19.26853522 -16.62817015 C 16.43184060 20.99605109 -18.83774369 H 16.57409320 21.65949970 -19.69172355 C 17.10787114 19.07687043 -17.46712583 C 17.32211262 19.95524973 -18.59294178 H 17.96962864 16.57148821 -15.88346405 C 18.16793192 18.03691047 -17.47223765 C 18.53468860 16.89477992 -16.75950890 C 18.52608584 19.48562466 -19.33018208 H 18.98664596 20.63867569 -21.11387026 C 18.95813161 18.35889125 -18.59668541 C 19.25301795 19.78897786 -20.48360601 C 19.66101245 16.08960153 -17.17369975 H 19.89245108 15.20017860 -16.58465983 C 20.01462193 17.59373065 -18.98644420 C 20.37346085 18.97327422 -20.89414240 C 20.41378698 16.42767383 -18.30279778 C 20.76493876 17.85683340 -20.15003726 H 20.89118258 19.24843666 -21.81527108 C 21.54949097 15.91766605 -19.11099760 C 21.75093533 16.74880090 -20.19149924 H 22.13354949 15.02531767 -18.89456374 H 22.51059354 16.60377723 -20.95676164 16 Lattice="26.6534226 0.0 0.0 0.0 26.6534226 0.0 0.0 0.0 26.6534226" Properties=species:S:1:pos:R:3 dft_energy_ryd=-263.41478711 molecule_idx=1841 crystal_idx=1592 pbc="F F F" N 10.77297699 13.33390601 -15.95431907 N 11.45398092 12.24968642 -16.45557833 S 11.39554902 14.88140941 -13.60935711 C 11.46759292 13.69144085 -14.87681573 N 12.51239316 11.93880039 -15.74242169 N 12.53664533 12.85094261 -14.73185426 C 12.85092686 14.17673260 -12.88301736 H 13.10948313 15.40579096 -11.11393131 C 13.35301102 13.08080376 -13.62237234 C 13.49188519 14.57529212 -11.70643163 C 14.49118651 12.38006435 -13.22666855 C 14.63059559 13.87149045 -11.30191081 H 14.84843370 11.53909967 -13.81887367 H 15.13639011 14.16556438 -10.38273035 C 15.12621213 12.79092538 -12.05259963 H 16.01288326 12.25819636 -11.71126382 12 Lattice="20.02021812 0.0 0.0 0.0 20.02021812 0.0 0.0 0.0 20.02021812" Properties=species:S:1:pos:R:3 dft_energy_ryd=-139.29730719 molecule_idx=1842 crystal_idx=1593 pbc="F F F" H 7.83535461 9.45032750 -9.03157259 H 8.18134052 10.49873996 -7.67314159 N 8.47681923 10.06210297 -8.54058033 H 9.25092215 9.11437571 -10.81672019 C 9.72980262 10.35294193 -9.02616536 C 10.04372964 9.71542233 -10.35952337 O 10.51685794 11.09834958 -8.43363275 H 10.80035146 10.34939200 -12.35464706 C 10.98433709 10.43018582 -11.28068765 H 11.40452320 11.36993194 -10.91703297 N 11.45118311 9.24558931 -10.53139036 H 11.43589874 8.42376130 -11.14602623 27 Lattice="37.17037296 0.0 0.0 0.0 37.17037296 0.0 0.0 0.0 37.17037296" Properties=species:S:1:pos:R:3 dft_energy_ryd=-343.62992317 molecule_idx=1843 crystal_idx=1594 pbc="F F F" H 16.82897575 20.75915766 -20.54864903 H 16.89838080 22.04151323 -18.40996622 C 17.33785507 20.33041294 -19.68570298 C 17.37144969 21.06085818 -18.46957913 H 17.40988585 18.20222619 -22.87679915 O 17.59225974 22.44296167 -15.87805481 C 17.92472378 17.69532439 -22.06832819 C 17.95509774 19.08339078 -19.74991302 C 17.99697755 20.56538326 -17.32308998 C 18.04418133 21.32650722 -16.06441974 C 18.16525868 18.03940700 -20.75267082 H 18.47969702 15.94111596 -23.14319102 N 18.49870413 16.44790672 -22.26551588 C 18.58535822 18.58750094 -18.57094250 C 18.61509649 19.28892188 -17.36627361 O 18.68178198 20.69183420 -14.96665966 C 18.91203360 16.95527481 -20.14215066 C 19.10250396 15.98362732 -21.10590172 C 19.17669454 17.30125422 -18.74503831 C 19.25632090 18.67954372 -16.25755630 C 19.27893167 19.40368042 -14.97647815 H 19.60039876 15.02089161 -21.08929112 O 19.75881728 19.00535952 -13.92949827 C 19.80353398 16.71845389 -17.64601288 C 19.83233195 17.41591531 -16.41029315 H 20.27174960 15.73688445 -17.71030949 H 20.31384598 16.96753848 -15.54056009 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1844 crystal_idx=1595 pbc="F F F" H 4.23840305 5.22548105 -4.96571594 O 4.98498215 4.60468109 -5.03621379 H 5.77661480 5.16983787 -4.99807029 14 Lattice="22.97923992 0.0 0.0 0.0 22.97923992 0.0 0.0 0.0 22.97923992" Properties=species:S:1:pos:R:3 dft_energy_ryd=-273.42047076 molecule_idx=1845 crystal_idx=1595 pbc="F F F" O 9.46285780 9.51585394 -11.55495803 N 9.54016066 12.61629918 -11.49595547 H 9.73560175 14.65287067 -11.47644146 N 10.21482202 13.75623127 -11.46938333 C 10.45892807 10.23424906 -11.52056868 C 10.52890907 11.69471243 -11.48903298 N 11.56702082 13.69991362 -11.44660696 C 11.76780210 12.37247086 -11.45805828 N 11.76876951 9.68333140 -11.51151633 H 11.81538197 8.66470883 -11.54394375 N 12.97327660 11.71058135 -11.44521485 C 13.02600502 10.31370390 -11.48123209 H 13.86160827 12.20425998 -11.42651587 O 14.08442918 9.68638640 -11.48614475 25 Lattice="32.4074142 0.0 0.0 0.0 32.4074142 0.0 0.0 0.0 32.4074142" Properties=species:S:1:pos:R:3 dft_energy_ryd=-303.73786057 molecule_idx=1846 crystal_idx=1596 pbc="F F F" H 12.80222668 18.62252065 -17.78290843 O 13.08116588 15.97013433 -17.88169997 C 13.71285844 18.21125938 -17.35460540 H 13.82006053 14.58712818 -17.57883982 C 13.92307443 16.77373073 -17.36832235 H 14.56324410 20.11624705 -16.76080518 O 14.58645088 14.02433058 -17.19452075 C 14.64145241 19.03114952 -16.81168471 C 15.15490214 16.31702282 -16.75362554 C 15.45750830 14.92262437 -16.67704900 O 15.81105234 18.60781023 -16.25286684 C 16.07730511 17.23984902 -16.20963165 H 16.30836298 12.42669480 -16.60638288 C 16.64044147 14.47977444 -16.06925155 H 16.85435677 12.66192356 -14.92708081 C 16.97138619 13.01567482 -15.96332931 C 17.27498505 16.85011628 -15.60833105 C 17.51373095 15.45799041 -15.55655839 H 17.88416072 18.85342259 -15.08550225 H 18.01656428 12.83221033 -16.24558850 C 18.27315148 17.83074285 -15.04259395 H 18.50430647 17.61457893 -13.98541903 O 18.66515866 14.97627146 -14.97061709 H 19.22365459 17.81708038 -15.60324218 H 19.21069292 15.73196601 -14.68179713 12 Lattice="25.10344872 0.0 0.0 0.0 25.10344872 0.0 0.0 0.0 25.10344872" Properties=species:S:1:pos:R:3 dft_energy_ryd=-194.21901895 molecule_idx=1847 crystal_idx=1597 pbc="F F F" H 9.87263533 13.88778288 -11.32040077 C 10.96762444 13.86418713 -11.38197052 H 11.34605773 14.80313629 -11.80076303 H 11.40226139 13.70955530 -10.38805095 S 11.38265154 12.48117945 -12.48516345 C 13.16648982 12.70367208 -12.40099952 N 13.18130352 10.88027762 -13.98071011 H 13.44507959 9.91927431 -13.75688930 H 13.34005892 11.07385271 -14.97228579 O 13.73598511 13.56644366 -11.72816113 N 13.86056492 11.79021650 -13.16552673 H 14.87529493 11.89642929 -13.19508588 31 Lattice="41.1741414 0.0 0.0 0.0 41.1741414 0.0 0.0 0.0 41.1741414" Properties=species:S:1:pos:R:3 dft_energy_ryd=-260.70628771 molecule_idx=1848 crystal_idx=1598 pbc="F F F" H 16.47591834 18.52645001 -19.26955327 H 17.46559427 16.30139612 -19.72426018 C 17.50543587 18.45884052 -19.62127602 H 17.82429198 20.60891156 -19.61117563 C 18.06583858 17.19845237 -19.88164217 C 18.25592497 19.62669785 -19.80876905 H 18.26657425 24.60395544 -19.39113981 H 18.59483938 25.79944088 -20.68316319 C 19.03171243 25.24816122 -19.83639214 H 19.35622116 26.00791921 -19.11085338 C 19.38638055 17.07595597 -20.34256813 C 19.57164007 19.50754436 -20.25787200 H 19.80835715 16.09140671 -20.54729577 C 20.14156279 18.23348690 -20.53162833 C 20.22505253 24.46042658 -20.29672657 C 20.28425516 23.11725609 -20.34142707 C 20.42507258 21.87157893 -20.43013540 C 20.57551449 20.54180894 -20.54464870 C 21.41640531 25.20510128 -20.74638489 O 21.47395629 26.43882778 -20.77005786 C 21.52106675 18.43884227 -20.99544856 C 21.78302390 19.83670314 -21.00047398 H 22.27486184 24.57276166 -21.07383873 H 22.32775959 16.46684837 -21.39782550 C 22.51316807 17.54158416 -21.39171671 C 23.02665468 20.33512504 -21.39169237 H 23.21832434 21.40900037 -21.39135167 C 23.76294185 18.04597329 -21.78543153 C 24.01862159 19.42623703 -21.78365936 H 24.54865573 17.35555256 -22.09611213 H 24.99859454 19.79197440 -22.08970086 19 Lattice="27.745003439999998 0.0 0.0 0.0 27.745003439999998 0.0 0.0 0.0 27.745003439999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-333.18220695 molecule_idx=1849 crystal_idx=1599 pbc="F F F" H 11.08865484 16.34133558 -14.30654802 H 11.39868561 12.10084343 -12.65454211 H 11.67830250 16.68751092 -12.60873748 O 11.73452880 14.68464697 -13.20480003 C 11.83134019 16.10506234 -13.52909852 C 12.41925564 11.75198888 -12.93399924 O 12.74410053 10.57265416 -12.80605152 C 12.93817560 14.13516832 -13.55976402 O 13.16278991 16.35160473 -14.04238263 C 13.32504826 12.79640496 -13.46033419 C 13.79562666 15.12380119 -14.06298397 C 14.63310392 12.48346824 -13.89487290 H 14.97562050 11.45156583 -13.84131201 C 15.07148435 14.83604962 -14.49519021 C 15.46073246 13.47955035 -14.39160140 H 15.75465438 15.58049609 -14.89587030 N 16.82635636 13.11570255 -14.83977123 O 17.18505873 11.93501467 -14.70696129 O 17.53129753 14.02194806 -15.31999581 22 Lattice="26.03510532 0.0 0.0 0.0 26.03510532 0.0 0.0 0.0 26.03510532" Properties=species:S:1:pos:R:3 dft_energy_ryd=-330.05314034 molecule_idx=1850 crystal_idx=1600 pbc="F F F" O 10.15197627 12.52989544 -13.46539566 H 10.11006986 12.85662085 -14.39747773 H 11.08898234 13.86232680 -12.15787313 C 11.33672059 13.11740645 -12.94027788 H 11.59689928 10.73468463 -13.62716585 H 11.69000851 11.61728429 -11.41244212 O 11.60834046 13.92038055 -15.18099102 C 12.21338086 12.01927170 -12.29808958 C 12.10118953 13.84087333 -14.05975046 O 12.46708395 10.96627133 -13.24374045 H 13.42321587 13.33332778 -11.08404182 H 13.27434713 15.12503221 -12.83816026 C 13.57150298 12.58378648 -11.87689375 C 13.45611066 14.39548320 -13.65804795 O 14.09502736 15.01827692 -14.76155517 O 14.42141320 11.57246796 -11.30178874 C 14.29519254 13.25347226 -13.05487641 H 14.48310115 12.50069279 -13.84154325 H 14.35941823 10.79558741 -11.89383157 H 15.00888727 15.20620378 -14.47221250 H 15.98078274 13.16772239 -12.07846892 O 15.53040529 13.84698749 -12.61943203 25 Lattice="38.36419524 0.0 0.0 0.0 38.36419524 0.0 0.0 0.0 38.36419524" Properties=species:S:1:pos:R:3 dft_energy_ryd=-326.05331734 molecule_idx=1851 crystal_idx=1601 pbc="F F F" H 14.74976135 19.23112144 -20.57833355 H 15.07597448 20.87636943 -22.44413758 C 15.74050517 19.40274176 -21.00652085 C 15.92194060 20.32090913 -22.04140317 N 16.74027704 18.67426293 -20.46835305 H 17.57450070 16.93208153 -18.98357432 C 17.22010897 20.51148661 -22.53488236 H 17.41126353 21.23297209 -23.32987654 C 17.97731369 18.85815374 -20.96056797 C 18.59829435 17.26918446 -18.78325939 C 18.26925918 19.78044886 -21.98773590 S 18.46606764 18.50688171 -17.45713840 H 19.24536376 16.44780568 -18.45761618 S 19.32823263 17.90419561 -20.32109244 H 19.29610159 19.91853930 -22.32728153 H 19.74553487 20.68779143 -16.13036043 C 20.18592831 18.81927157 -17.15271246 C 20.52441926 19.99979657 -16.45978283 N 21.10190640 17.94491805 -17.60486154 C 21.87098765 20.27495322 -16.24306791 H 22.16446864 21.18885824 -15.72534833 C 22.40130963 18.23538072 -17.38866294 C 22.83855428 19.37879902 -16.71944528 H 23.11898736 17.50971027 -17.77982176 H 23.90353067 19.56395851 -16.58475501 14 Lattice="22.2028506 0.0 0.0 0.0 22.2028506 0.0 0.0 0.0 22.2028506" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.85257219 molecule_idx=1852 crystal_idx=1602 pbc="F F F" H 9.39337186 8.63066382 -11.93701453 H 9.44435663 10.94345530 -12.18557914 N 10.16869026 10.52966590 -11.60730005 C 10.30738395 9.08441225 -11.53941636 H 10.41742901 8.74460161 -10.49643764 N 10.81074738 12.69907158 -11.43608925 C 11.08174988 11.41576961 -11.11951092 H 11.16793399 8.72036003 -12.12654142 O 11.30490943 14.84570346 -11.25326114 N 11.62069382 13.69379427 -10.93299048 N 12.12891999 10.94907247 -10.40850815 H 12.19164607 9.97507020 -10.13807733 O 12.62687562 13.44920826 -10.18779602 H 12.71521013 11.69906930 -10.01139565 15 Lattice="21.21769188 0.0 0.0 0.0 21.21769188 0.0 0.0 0.0 21.21769188" Properties=species:S:1:pos:R:3 dft_energy_ryd=-146.41970629 molecule_idx=1853 crystal_idx=1603 pbc="F F F" H 8.53912003 11.41358887 -10.91450442 H 9.09216606 8.94081592 -11.85791238 C 9.54216760 10.99120597 -10.80528525 H 9.66093292 10.30006459 -8.69793942 C 9.75040482 9.51827225 -11.21208578 C 10.17686293 10.97334715 -9.39197561 H 10.28448379 11.98011262 -8.96659168 H 10.46316718 12.11657829 -12.45858775 N 10.57453267 11.82804370 -11.48996581 C 10.93707392 9.15382574 -10.69841414 H 11.47328454 8.21905196 -10.84333012 C 11.50376342 10.36072069 -9.93437052 C 11.82537626 11.39128948 -11.06013762 H 12.33769326 10.17956672 -9.25142379 O 12.92449448 11.71903995 -11.50299947 31 Lattice="36.21611952 0.0 0.0 0.0 36.21611952 0.0 0.0 0.0 36.21611952" Properties=species:S:1:pos:R:3 dft_energy_ryd=-398.50049015 molecule_idx=1854 crystal_idx=1604 pbc="F F F" H 15.13195759 20.03243909 -20.66126661 H 15.74072702 14.63853637 -17.33260294 O 15.62910970 20.86527688 -20.78809512 H 16.42067862 19.35733473 -18.60999541 O 16.27642349 16.29372952 -18.88054621 O 16.72079683 14.62367886 -17.38997037 C 16.85608286 20.77139295 -20.16719589 H 16.90606035 18.60945721 -20.11529254 C 17.12813151 19.45825183 -19.44989670 C 17.08400685 15.60043758 -18.27086029 O 17.21880288 17.79536880 -16.06628797 H 17.60192892 17.90593070 -17.01345374 O 17.62783565 21.71366353 -20.21273319 O 18.02221477 18.22962806 -13.99610233 H 18.44564401 17.14366797 -19.97419301 C 18.14503665 18.30998710 -15.21000647 C 18.56376021 19.39640011 -18.92320298 H 18.73065192 20.25367119 -18.25979435 N 18.79589068 18.14909749 -18.16701450 C 18.59333047 15.68290819 -18.41032235 H 18.91059248 14.82685757 -19.02777391 C 19.03420612 16.99417955 -19.06022608 H 18.99420338 20.03774241 -16.14886209 H 19.28525455 19.49868136 -19.75462752 H 19.05022101 15.53756152 -17.42150825 C 19.32686396 19.01966371 -15.88737662 C 19.85948875 18.30296518 -17.14214923 H 20.09927465 16.93959451 -19.35447171 H 20.20150410 17.29662942 -16.86050497 H 20.12278959 19.12573490 -15.14081444 H 20.73080050 18.84380171 -17.55712209 31 Lattice="36.21611952 0.0 0.0 0.0 36.21611952 0.0 0.0 0.0 36.21611952" Properties=species:S:1:pos:R:3 dft_energy_ryd=-398.50049015 molecule_idx=1855 crystal_idx=1604 pbc="F F F" H 15.13195759 16.17751381 -20.66126661 H 15.74072702 21.57141653 -17.33260294 O 15.62910970 15.34467602 -20.78809512 H 16.42067862 16.85261817 -18.60999541 O 16.27642349 19.91622338 -18.88054621 O 16.72079683 21.58627404 -17.38997037 H 16.90606035 17.60049569 -20.11529254 C 16.85608286 15.43855995 -20.16719589 C 17.12813151 16.75170107 -19.44989670 C 17.08400685 20.60951532 -18.27086029 O 17.21880288 18.41458410 -16.06628797 H 17.60192892 18.30402220 -17.01345374 O 17.62783565 14.49628937 -20.21273319 O 18.02221477 17.98032484 -13.99610233 H 18.44564401 19.06628493 -19.97419301 C 18.14503665 17.89996580 -15.21000647 C 18.56376021 16.81355279 -18.92320298 H 18.73065192 15.95628171 -18.25979435 N 18.79589068 18.06085541 -18.16701450 C 18.59333047 20.52704471 -18.41032235 H 18.91059248 21.38309533 -19.02777391 C 19.03420612 19.21577335 -19.06022608 H 18.99420338 16.17221049 -16.14886209 H 19.28525455 16.71127154 -19.75462752 H 19.05022101 20.67239138 -17.42150825 C 19.32686396 17.19028919 -15.88737662 C 19.85948875 17.90698772 -17.14214923 H 20.09927465 19.27035839 -19.35447171 H 20.20150410 18.91332348 -16.86050497 H 20.12278959 17.08421800 -15.14081444 H 20.73080050 17.36615119 -17.55712209 6 Lattice="10.00256796 0.0 0.0 0.0 10.00256796 0.0 0.0 0.0 10.00256796" Properties=species:S:1:pos:R:3 dft_energy_ryd=-57.76724397 molecule_idx=1856 crystal_idx=1605 pbc="F F F" O 4.40934816 4.09630740 -4.74032871 H 4.75608191 5.39615522 -6.27944329 H 4.85115545 6.16682731 -4.66837221 H 4.69581647 3.96224778 -3.82012687 C 5.09633008 5.25824889 -5.24515739 H 6.19126794 5.12021343 -5.24657152 26 Lattice="42.35970816 0.0 0.0 0.0 42.35970816 0.0 0.0 0.0 42.35970816" Properties=species:S:1:pos:R:3 dft_energy_ryd=-346.36031605 molecule_idx=1857 crystal_idx=1606 pbc="F F F" H 15.59104614 20.19225953 -24.34001641 C 16.65593107 20.13453402 -24.59195239 H 16.92233906 20.86376225 -25.36859040 H 16.93179994 19.12795266 -24.93355147 O 17.34418839 20.45058679 -23.35666433 H 18.33478018 21.03044109 -21.50565011 C 18.72098995 20.44578199 -23.38198146 N 19.12113106 20.80973475 -22.11831591 H 19.45290970 21.87038657 -19.78222740 S 19.63277723 20.08138876 -24.71140744 C 20.38652798 21.00303393 -21.53742869 C 20.39748426 21.59054698 -20.25380198 H 21.59291889 22.27810778 -18.60169736 C 21.59537380 21.82263387 -19.58983381 H 21.60044172 20.18351309 -23.12607126 C 21.60462044 20.64131858 -22.14138161 C 22.79974055 20.88280516 -21.46809475 C 22.81697947 21.47335901 -20.19452980 H 23.75151004 20.61038429 -21.92434249 O 24.00534316 22.20627991 -18.27108773 C 24.13218292 21.69050749 -19.53926186 H 24.99752297 22.70712764 -16.56388310 O 25.22202120 21.43504798 -20.04905178 C 25.26841239 22.40177052 -17.57965397 H 25.84509640 21.46754954 -17.57201819 H 25.85835207 23.18160688 -18.07992525 44 Lattice="38.96377884 0.0 0.0 0.0 38.96377884 0.0 0.0 0.0 38.96377884" Properties=species:S:1:pos:R:3 dft_energy_ryd=-289.63730225 molecule_idx=1858 crystal_idx=1607 pbc="F F F" H 15.63408425 21.16852936 -19.19324715 H 16.60983907 19.73623263 -18.57094029 C 16.55586653 20.81369103 -18.73309991 H 16.80118881 22.65737975 -17.45887190 C 17.24894838 21.69475279 -17.70643039 H 17.75758893 21.18711716 -16.88746846 H 17.76950662 22.36852537 -19.76898028 C 17.84418759 21.52264729 -19.08363093 H 18.28816691 18.45735490 -16.28285191 H 18.37606617 16.63729743 -15.93181729 H 18.43893303 16.11229272 -19.99461675 H 18.50319939 16.72733675 -21.72389216 C 18.81729892 17.51252978 -16.40906809 N 19.17143877 19.61002167 -18.36197187 C 19.14578394 20.73416919 -19.29089943 N 19.24667593 20.45362401 -20.73188456 C 18.95449648 16.72757925 -20.73201736 C 19.35695348 18.41201136 -18.78782417 H 19.17056848 19.93292937 -24.57710076 H 19.55852829 18.03676156 -22.99275625 C 19.44949434 19.25655979 -21.14872050 H 19.12693646 21.10306373 -23.13708218 C 19.45990897 17.31710368 -17.77474117 H 19.48722758 16.29756671 -18.15648092 C 19.51407638 18.06998901 -20.23523080 C 19.72002377 19.04320339 -22.60563861 C 19.52163185 20.18760274 -23.57723563 H 20.35000073 22.53773464 -19.62577303 C 20.34634997 21.65262810 -18.98762798 C 20.31146038 17.59024179 -16.53239584 H 20.42797154 21.20965569 -16.81136083 C 20.43696159 16.90354561 -20.61740742 H 20.75597573 18.58538987 -16.49633312 C 20.89918353 21.80568866 -17.59175562 C 20.92223474 19.79588715 -23.18959081 H 20.92036991 16.77292487 -16.14592000 H 20.96232854 16.41139864 -19.79903718 H 21.01661791 17.03231348 -21.53132991 H 21.24821342 22.79194684 -17.28463655 H 21.55197596 19.27722067 -23.91309705 H 21.43828707 20.44926555 -22.48491955 C 21.69150341 21.05309890 -18.64935878 H 21.73537936 19.96756748 -18.54767955 H 22.58606527 21.51511813 -19.06677532 36 Lattice="33.71263308 0.0 0.0 0.0 33.71263308 0.0 0.0 0.0 33.71263308" Properties=species:S:1:pos:R:3 dft_energy_ryd=-407.94726728 molecule_idx=1859 crystal_idx=1608 pbc="F F F" H 13.46288801 16.60737316 -18.15044487 H 13.68197550 18.35751740 -17.85854007 C 14.14654495 17.45654741 -18.27346079 H 14.34466722 17.60470961 -19.34158146 H 15.05101386 18.64634143 -14.16443225 O 15.12898729 16.97397869 -16.14169997 H 15.35240476 20.02595862 -17.84103613 C 15.43283156 17.14373549 -17.53552026 H 15.42246794 17.04247930 -13.46720108 C 15.83018689 17.88562694 -14.03781883 O 15.93200573 15.93292150 -18.12023185 H 16.05923600 19.34955608 -19.34073756 C 16.23773276 19.55112890 -18.27790399 C 16.27776863 17.42920018 -15.41097028 C 16.55614859 18.26641761 -17.53944688 H 16.60705231 13.46180512 -18.14439949 H 16.67346946 18.32075985 -13.48776009 O 16.73232075 18.57448589 -16.14771181 O 16.97068167 15.13100756 -16.14140339 H 17.04311714 15.40026005 -13.47806928 H 17.09549655 20.22801635 -18.18047293 C 17.14230953 15.43346039 -17.53471693 C 17.42644305 16.27952240 -15.41082598 C 17.45512129 14.14620194 -18.27080705 H 17.60103035 14.34218055 -19.33959941 O 17.76503328 17.76460381 -18.12768385 C 17.88282886 15.82720751 -14.03946943 C 18.26580074 16.55603947 -17.53838253 H 18.30265852 16.67017530 -13.47761818 H 18.35743804 13.68364259 -17.85652454 O 18.57242665 16.73346426 -16.14660627 H 18.65537747 15.06074672 -14.17185051 H 19.35098905 16.05496923 -19.33761536 C 19.55121015 16.23557538 -18.27487999 H 20.02489395 15.35073349 -17.83568458 H 20.22872206 17.09293049 -18.17817286 11 Lattice="19.79705448 0.0 0.0 0.0 19.79705448 0.0 0.0 0.0 19.79705448" Properties=species:S:1:pos:R:3 dft_energy_ryd=-205.67750742 molecule_idx=1860 crystal_idx=1609 pbc="F F F" H 7.62745601 9.89597787 -10.05793384 H 8.42097862 9.89597785 -7.82382147 N 8.63230967 9.89597788 -9.89915760 O 8.99263654 9.89597782 -12.19120067 C 9.16055227 9.89597785 -8.63080231 C 9.44609834 9.89597785 -11.05083618 N 10.42502562 9.89597781 -8.33577790 N 10.78986773 9.89597787 -10.71523467 C 11.34618519 9.89597781 -9.40257090 H 11.45229820 9.89597786 -11.49074991 O 12.56234803 9.89597778 -9.25767081 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1861 crystal_idx=1609 pbc="F F F" H 4.51040059 4.99582576 -5.62635613 O 4.75809587 5.00138406 -4.68488971 H 5.73150354 5.00279019 -4.68875417 18 Lattice="26.669351520000003 0.0 0.0 0.0 26.669351520000003 0.0 0.0 0.0 26.669351520000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-295.96820362 molecule_idx=1862 crystal_idx=1610 pbc="F F F" H 11.06566240 12.76884573 -12.80179024 O 11.02491183 15.00503487 -13.01656335 H 11.90300654 10.42791655 -12.78549197 C 12.11028643 12.53349605 -12.99671724 C 12.22705115 14.94052387 -13.25457678 H 12.40397768 17.02546339 -13.55979289 C 12.56579670 11.26687237 -12.99200423 N 12.89292253 13.66794289 -13.24636175 C 13.06717445 16.15602232 -13.57457216 H 13.53303447 16.06425691 -14.56590812 H 13.87073676 16.29608113 -12.83750049 S 14.22475656 10.80533861 -13.30817642 C 14.26474469 13.54736267 -13.48654334 O 14.29122730 10.05876483 -14.56226819 O 14.79560172 10.19304340 -12.11090568 H 14.79154897 14.48625220 -13.62907493 C 14.94407779 12.38480487 -13.53841274 H 16.01612168 12.36461698 -13.72597932 18 Lattice="22.745545200000002 0.0 0.0 0.0 22.745545200000002 0.0 0.0 0.0 22.745545200000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-112.87074176 molecule_idx=1863 crystal_idx=1611 pbc="F F F" H 9.23150394 11.60667587 -11.63179126 H 10.05478249 12.30755791 -10.20544245 H 10.07694695 13.17340221 -11.75443090 C 10.10914334 12.17580479 -11.29505975 H 10.30796315 10.23243314 -9.47915725 H 10.60243845 10.83540952 -13.63836587 C 11.26477563 9.84877007 -9.87555534 H 11.29869479 8.76182839 -9.72820995 O 11.38543709 10.05991186 -11.28562608 C 11.39860568 11.45580842 -11.71651644 C 11.47823857 11.36687421 -13.24157382 H 11.50641264 12.37615234 -13.67478012 H 12.09510491 10.31040879 -9.31223795 H 12.38549517 10.82621219 -13.54400584 H 12.58767698 12.28761026 -10.07150986 C 12.63189054 12.18566089 -11.16465978 H 12.68590096 13.19667274 -11.59222947 H 13.54589689 11.63971460 -11.43575600 22 Lattice="30.035645640000002 0.0 0.0 0.0 30.035645640000002 0.0 0.0 0.0 30.035645640000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-296.53633812 molecule_idx=1864 crystal_idx=1612 pbc="F F F" H 13.69269497 17.12477080 -13.10357427 H 13.89318095 17.11580497 -15.55392200 H 13.87013244 17.98082210 -18.49719119 O 13.91389561 17.58611694 -17.60852279 C 14.27510928 16.20216127 -13.08851339 N 14.32960215 16.19711184 -15.53266177 H 14.34428056 16.06786180 -10.93733230 N 14.53697636 16.32593277 -17.89122730 C 14.64070919 15.60488934 -11.87830505 C 14.65083763 15.61909424 -14.30455459 C 14.70705650 15.68948331 -16.76388965 C 15.32688585 14.34678207 -16.76521090 C 15.38162427 14.41161729 -14.30565532 C 15.38774571 14.41912908 -11.87935238 N 15.49635962 13.71227930 -17.89371723 H 15.68248983 13.95346943 -10.93918870 N 15.70504780 13.83712225 -15.53493885 C 15.75529362 13.82516402 -13.09062878 O 16.11927980 12.45148120 -17.61349403 H 16.16182346 12.05777327 -18.50280979 H 16.14106242 12.91839792 -15.55794135 H 16.33774479 12.90256757 -13.10720119 29 Lattice="36.582855120000005 0.0 0.0 0.0 36.582855120000005 0.0 0.0 0.0 36.582855120000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-356.88136396 molecule_idx=1865 crystal_idx=1613 pbc="F F F" H 14.08856722 15.21053213 -18.73094049 H 14.91013458 14.67189264 -20.12214350 N 14.95924525 14.86968182 -19.12730447 H 15.22733730 16.21497997 -16.84190950 C 16.12769595 15.46873615 -18.66784674 C 16.14558887 16.14320913 -17.42731691 H 17.34168900 17.22547686 -15.98909925 C 17.32246395 16.70946036 -16.94873272 C 17.32758972 15.35906343 -19.40281310 H 17.32884944 14.81533855 -20.34930324 H 18.21661371 22.00574609 -16.84695300 H 18.36822311 23.52490766 -18.72749599 C 18.50042491 16.61313586 -17.70226375 C 18.50360704 15.93140093 -18.92572530 H 18.63071794 19.70152126 -15.99007290 C 18.78995072 21.29324149 -17.44231426 C 19.01661618 20.00797997 -16.96187686 N 19.12642824 22.99484836 -19.14530314 H 19.25462348 23.16175840 -20.13845396 C 19.30691649 21.69253581 -18.69417254 H 19.43320897 15.85009837 -19.48823495 C 19.75893085 19.09744325 -17.72610886 S 19.97590432 17.43179542 -17.13396951 O 19.92385637 17.47511372 -15.67315707 C 20.06408770 20.76867052 -19.44632128 C 20.28479322 19.48017054 -18.96678197 H 20.48429052 21.07513301 -20.40608817 H 20.87373654 18.76483639 -19.53994412 O 21.11349528 16.84687883 -17.84293920 28 Lattice="29.94541704 0.0 0.0 0.0 29.94541704 0.0 0.0 0.0 29.94541704" Properties=species:S:1:pos:R:3 dft_energy_ryd=-461.89246577 molecule_idx=1866 crystal_idx=1614 pbc="F F F" O 11.84138612 16.90476067 -14.08415926 O 12.60233500 18.08741519 -15.77981118 N 12.61884284 17.09822091 -15.03045444 H 12.73770722 14.32604073 -14.24009379 H 13.45868981 16.43219531 -17.46770248 C 13.63901397 14.93615968 -14.29359503 C 13.65344879 16.04278855 -15.29460103 O 13.71235182 12.34230978 -13.23799323 H 13.99380287 14.66356779 -12.11083640 C 13.99907191 15.80946530 -16.75582197 H 14.16852237 14.76978938 -17.02738377 C 14.39746594 15.12884320 -13.00812538 N 14.79601817 12.73623407 -13.67397255 C 14.93886747 14.18101754 -14.06741088 H 14.95546955 16.05420806 -12.86957141 C 14.97751838 16.52914606 -15.86288210 H 15.00816319 17.60858829 -16.01949858 O 15.38954650 13.01479216 -16.61719930 O 15.82146928 12.03032518 -13.76730953 C 16.23606891 14.48153942 -14.82022378 C 16.26710249 15.95155637 -15.30733291 C 16.34107893 13.53294561 -16.04617834 H 16.56898701 16.53894809 -14.42702018 H 17.08034287 16.04490215 -16.04086552 O 17.37544997 14.35965298 -13.96421194 H 17.39704984 13.42042477 -13.68365603 H 17.59394661 12.79525827 -17.24605066 O 17.63035970 13.37898217 -16.45611564 28 Lattice="29.94541704 0.0 0.0 0.0 29.94541704 0.0 0.0 0.0 29.94541704" Properties=species:S:1:pos:R:3 dft_energy_ryd=-461.89246577 molecule_idx=1867 crystal_idx=1614 pbc="F F F" O 11.84138612 13.03810202 -14.08415926 O 12.60233500 11.85544750 -15.77981118 N 12.61884284 12.84464178 -15.03045444 H 12.73770722 15.61682196 -14.24009379 H 13.45868981 13.51066738 -17.46770248 C 13.63901397 15.00670301 -14.29359503 C 13.65344879 13.90007414 -15.29460103 O 13.71235182 17.60055291 -13.23799323 H 13.99380287 15.27929490 -12.11083640 C 13.99907191 14.13339739 -16.75582197 H 14.16852237 15.17307331 -17.02738377 C 14.39746594 14.81401949 -13.00812538 N 14.79601817 17.20662862 -13.67397255 C 14.93886747 15.76184515 -14.06741088 H 14.95546955 13.88865463 -12.86957141 C 14.97751838 13.41371663 -15.86288210 H 15.00816319 12.33427440 -16.01949858 O 15.38954650 16.92807053 -16.61719930 O 15.82146928 17.91253751 -13.76730953 C 16.23606891 15.46132327 -14.82022378 C 16.26710249 13.99130632 -15.30733291 C 16.34107893 16.40991708 -16.04617834 H 16.56898701 13.40391460 -14.42702018 H 17.08034287 13.89796054 -16.04086552 O 17.37544997 15.58320971 -13.96421194 H 17.39704984 16.52243792 -13.68365603 H 17.59394661 17.14760442 -17.24605066 O 17.63035970 16.56388052 -16.45611564 18 Lattice="27.99012888 0.0 0.0 0.0 27.99012888 0.0 0.0 0.0 27.99012888" Properties=species:S:1:pos:R:3 dft_energy_ryd=-184.01600986 molecule_idx=1868 crystal_idx=1615 pbc="F F F" H 11.58971611 13.85670943 -12.97411757 H 11.71735396 11.78411188 -14.34993465 H 12.17485979 15.96505252 -11.77167395 N 12.53812390 11.68940992 -14.93418615 C 12.57013404 14.31464928 -13.11491466 H 12.66737797 10.83852775 -15.47153149 C 12.90045962 15.50297109 -12.44193633 C 13.53209768 13.75987093 -13.95723848 C 13.57689189 12.54984249 -14.81172341 C 14.15460631 16.10658966 -12.62209474 H 14.37966936 17.03346206 -12.09324573 N 14.72047286 12.39374760 -15.45377893 C 14.78907659 14.36098709 -14.13178456 C 15.11819109 15.53986637 -13.47323588 C 15.54414028 13.48838794 -15.07905443 H 16.09505180 16.00026652 -13.62140141 N 16.75317667 13.71698718 -15.46061404 H 17.04587973 12.96583997 -16.10481328 18 Lattice="21.10693032 0.0 0.0 0.0 21.10693032 0.0 0.0 0.0 21.10693032" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.8670855 molecule_idx=1869 crystal_idx=1616 pbc="F F F" H 8.77656008 11.76596599 -12.21455257 O 8.82767116 9.61271798 -9.05870373 O 8.98119846 12.28808097 -11.41850559 H 9.02822976 9.63301729 -11.71567949 N 9.67627134 10.50481954 -9.14782435 O 9.92289292 11.35179149 -8.28000010 C 10.07734203 9.49876402 -11.42340699 H 10.15357978 8.50222136 -10.97090263 C 10.32790664 12.00263237 -11.02767556 C 10.52275863 10.58398688 -10.45227971 H 10.71683347 9.54592658 -12.31815756 H 10.58117800 12.73733813 -10.25356509 H 11.02703837 12.11899290 -11.87518090 C 11.99823609 10.41852728 -10.03170850 H 12.24088387 11.17113634 -9.27039330 O 12.29010237 9.14933203 -9.43938677 H 12.17965349 8.46027446 -10.11913763 H 12.61766179 10.60047271 -10.92893778 31 Lattice="35.91791532 0.0 0.0 0.0 35.91791532 0.0 0.0 0.0 35.91791532" Properties=species:S:1:pos:R:3 dft_energy_ryd=-464.80996455 molecule_idx=1870 crystal_idx=1617 pbc="F F F" H 13.80864290 19.99448875 -16.96762383 H 14.81756626 18.68666638 -15.08568413 C 14.87627481 19.77822969 -16.95942860 H 15.26701598 20.76331413 -18.84306454 C 15.43906649 19.05882329 -15.89977316 O 15.79707610 15.52062867 -15.22082352 C 15.69490197 20.20524832 -18.00938810 C 16.81017677 18.77915480 -15.86916232 C 17.06579829 19.92552844 -18.00751167 S 17.21895233 15.81402466 -15.36214925 O 17.61037483 15.93735946 -16.81516075 S 17.52585243 17.83787597 -14.54869092 H 17.68435075 20.26507805 -18.83947647 C 17.64583159 19.22581164 -16.93353397 H 17.92276988 15.10969649 -19.24409335 O 18.16844061 15.03151231 -14.57507989 H 18.38177111 16.72120178 -17.76451343 C 18.56121573 15.89848716 -19.64065906 N 18.83092207 16.89376126 -18.76388794 H 18.86566796 15.12372296 -21.62115899 N 19.01429074 18.96605200 -16.86355986 C 19.08321402 15.93082381 -20.92487549 H 19.26936886 18.36275986 -16.07541630 C 19.59758146 17.95769951 -19.08217539 H 19.84489880 19.99477900 -18.50057431 C 19.87408421 19.00629850 -18.00901851 C 19.88762877 17.01894871 -21.29098463 C 20.13715023 18.03587894 -20.36955501 H 20.31376460 17.07286712 -22.29307435 H 20.75300472 18.89548111 -20.63288941 H 20.91267422 18.86812668 -17.66734241 10 Lattice="17.35860672 0.0 0.0 0.0 17.35860672 0.0 0.0 0.0 17.35860672" Properties=species:S:1:pos:R:3 dft_energy_ryd=-163.79105376 molecule_idx=1871 crystal_idx=1618 pbc="F F F" O 6.90485762 7.81416885 -7.52378155 H 7.06426592 8.57632091 -6.92819869 H 7.72330731 7.04312028 -9.24603070 C 7.81932386 7.85438076 -8.52726910 O 8.88878143 9.81842006 -7.73132209 C 8.78275042 8.80455932 -8.65506990 H 9.64383516 10.36825887 -8.05476793 C 9.72356730 8.80660187 -9.75556476 H 9.63169256 7.98731517 -10.50127422 O 10.58827913 9.69751461 -9.84738175 13 Lattice="23.083280639999998 0.0 0.0 0.0 23.083280639999998 0.0 0.0 0.0 23.083280639999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-322.16464345 molecule_idx=1872 crystal_idx=1619 pbc="F F F" H 9.56605361 11.02265692 -11.33981628 O 9.57862301 9.51590259 -9.56683957 N 10.51520421 10.94880972 -10.97195237 N 10.63237282 10.05741009 -9.90333419 N 10.98377946 12.35183553 -12.64199058 O 11.25673826 13.85523602 -14.24748444 C 11.53057361 11.64161478 -11.65356406 O 11.75117291 9.89818934 -9.38739196 N 11.83155154 13.13542527 -13.43177388 N 12.79878810 11.52575132 -11.26084053 H 13.01494675 10.94193879 -10.45366553 O 13.08916014 13.08192371 -13.30790316 H 13.46628814 12.03855848 -11.84869595 13 Lattice="22.721784120000002 0.0 0.0 0.0 22.721784120000002 0.0 0.0 0.0 22.721784120000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-174.42768772 molecule_idx=1873 crystal_idx=1620 pbc="F F F" H 8.66780802 13.52415186 -12.35942579 C 9.47668705 12.83714032 -12.12466660 N 9.85896071 11.83435082 -12.95700505 N 10.14478096 12.96004811 -10.95673582 C 10.86082675 11.24876795 -12.28112777 N 11.03394305 11.94265920 -11.05363190 N 11.62368511 10.18667799 -12.60886693 C 11.97708826 11.56987524 -10.14695186 H 12.03519143 12.15251164 -9.23003234 C 12.54594051 9.82852155 -11.71585894 C 12.75963939 10.48585207 -10.47407922 H 13.16200434 8.96463544 -11.97907151 H 13.52631210 10.13767552 -9.78541388 28 Lattice="32.17393116 0.0 0.0 0.0 32.17393116 0.0 0.0 0.0 32.17393116" Properties=species:S:1:pos:R:3 dft_energy_ryd=-249.94151407 molecule_idx=1874 crystal_idx=1621 pbc="F F F" O 14.59421008 18.13791692 -15.22673251 H 14.26106459 15.87122171 -17.21468909 H 14.50613609 17.57329977 -17.62475007 H 14.70272200 16.05190260 -19.64876618 O 14.95877244 14.24468757 -15.52540050 H 14.83028212 18.03847953 -12.85119467 C 15.00407989 16.59636987 -17.57195388 H 15.01450664 16.37991366 -12.20688593 C 15.46968628 17.25993032 -15.17655375 C 15.53588283 16.17681840 -18.94477662 C 15.53583990 17.21256706 -12.70383139 C 16.10334691 16.71045085 -16.48868962 H 16.07043930 15.21608981 -18.89220302 C 16.13240970 14.25334651 -15.92266816 N 16.02982380 16.81341056 -14.01565104 H 16.22019359 16.92377146 -19.37264605 H 16.42509180 12.25637069 -16.61924900 H 16.36610518 17.55148795 -12.06735111 H 16.69884215 18.70205563 -17.06994982 N 16.78456475 15.41413647 -16.28382618 C 16.96729668 12.98341222 -16.00090468 H 17.05096076 12.55439918 -14.99326580 H 16.64718018 16.01107964 -14.08151342 C 17.18190874 17.73416154 -16.88935832 H 17.69541364 17.42037114 -17.80944033 H 17.71053532 15.32018049 -16.69252319 H 17.92521117 17.85146600 -16.08820861 H 17.97375366 13.13696270 -16.41327741 28 Lattice="31.95690624 0.0 0.0 0.0 31.95690624 0.0 0.0 0.0 31.95690624" Properties=species:S:1:pos:R:3 dft_energy_ryd=-249.94131312 molecule_idx=1875 crystal_idx=1621 pbc="F F F" O 14.14456723 16.97436986 -14.84207545 H 14.20282583 14.17777754 -16.03243880 H 14.35465549 14.53738492 -14.30102081 H 14.45897164 19.22833316 -15.54954446 O 14.71966609 15.48833554 -18.14574031 H 14.80733018 19.32565446 -17.29847810 C 14.91629150 14.29532896 -15.20936167 C 15.15853647 16.79395791 -15.53218326 C 15.24738540 19.13848371 -16.30684887 H 15.47175309 13.35776686 -15.06390608 N 15.79565664 17.79253564 -16.21413339 C 15.90657680 15.15243460 -18.03327972 C 15.89923274 15.42602086 -15.53121039 H 15.93020827 16.71100125 -13.01829832 H 15.92797892 14.97673160 -12.66405112 H 16.03356840 19.88158726 -16.11102139 H 16.25380207 13.83554883 -19.67852227 N 16.57150497 15.18609017 -16.82566451 C 16.54285209 15.80088438 -13.04785027 H 16.72598781 15.51422165 -19.97860905 C 16.73864588 14.71202444 -19.22888241 H 16.53581890 17.51783882 -16.85338975 C 17.02951570 15.51195383 -14.47069401 H 17.39704337 15.93508511 -12.37082264 H 17.50188581 14.77740122 -16.78502416 H 17.57220340 14.55040224 -14.49239831 H 17.73411160 16.29568717 -14.79087798 H 17.77981267 14.46354708 -18.98206143 24 Lattice="33.478409160000005 0.0 0.0 0.0 33.478409160000005 0.0 0.0 0.0 33.478409160000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-625.37746337 molecule_idx=1876 crystal_idx=1622 pbc="F F F" O 14.21585163 19.14192082 -17.88958872 O 14.45434130 17.55483479 -19.40128259 N 14.75093312 18.12046411 -18.32733510 H 15.05283170 15.46981300 -19.45087888 O 15.61473862 19.87866375 -15.13661665 N 15.67974179 15.23817279 -18.68326446 C 15.79958716 17.48073698 -17.51711052 O 16.13549891 12.96077471 -19.15308111 N 16.19835089 19.60217293 -16.18563018 C 16.11357150 16.14185568 -17.75205719 C 16.29959682 13.97850159 -18.50278691 C 16.44461119 18.14551680 -16.44640329 O 16.64597968 20.37740525 -17.02969237 C 17.04825472 15.45600795 -16.91305409 N 17.14983422 14.17705665 -17.39026783 C 17.36023567 17.48207739 -15.64060851 H 17.69104875 13.44315340 -16.93829317 O 17.66148804 17.73025135 -13.35881350 C 17.69291881 16.12730870 -15.87715309 N 17.93281633 18.20666960 -14.46241048 O 18.58507038 19.22378674 -14.70477302 N 18.77698607 15.44162265 -15.15297753 O 18.74861480 14.19338422 -15.16193993 O 19.65335087 16.13410120 -14.63023382 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1877 crystal_idx=1622 pbc="F F F" H 4.34009861 5.23453516 -4.62374154 O 5.00657521 5.21633436 -5.33312195 H 5.65332618 4.54913049 -5.04313652 23 Lattice="25.66789344 0.0 0.0 0.0 25.66789344 0.0 0.0 0.0 25.66789344" Properties=species:S:1:pos:R:3 dft_energy_ryd=-254.00614834 molecule_idx=1878 crystal_idx=1623 pbc="F F F" O 10.54605977 12.43732118 -14.53331208 H 11.72362871 15.87712849 -14.36705879 H 10.89991673 12.79149418 -11.04874992 H 10.57154317 14.76473450 -14.91721527 N 11.56362022 15.03416550 -14.92928882 C 11.69834866 12.70763887 -14.18736467 H 11.71765472 10.47166838 -12.06714255 C 11.93587019 12.55906248 -11.28842271 N 12.25480262 13.98134427 -14.31893421 C 12.38757368 11.33741225 -12.07884506 C 12.74698663 11.82935039 -13.53767550 H 12.96390676 10.96563033 -14.18037849 C 13.01605315 13.33445926 -11.08119238 H 13.04496161 14.32944147 -10.63996478 C 13.53682934 14.12871530 -13.78254338 C 13.82726603 11.16188010 -11.52705504 H 13.83928191 10.87253101 -10.46833688 C 13.97294515 12.75620263 -13.29965100 C 14.20561153 12.65168278 -11.73982040 O 14.12517482 15.20710157 -13.70754113 H 14.44152854 10.46789882 -12.12080842 H 14.87195943 12.44229893 -13.84698091 H 15.19971796 12.98207876 -11.42295875 38 Lattice="44.99438328 0.0 0.0 0.0 44.99438328 0.0 0.0 0.0 44.99438328" Properties=species:S:1:pos:R:3 dft_energy_ryd=-350.36063155 molecule_idx=1879 crystal_idx=1624 pbc="F F F" H 17.71169789 22.87921698 -20.26393334 H 17.95396825 20.93324459 -21.80262801 C 18.55393795 22.83037611 -20.95429249 C 18.68756936 21.73964876 -21.82222782 H 19.38357036 24.72968505 -20.32899392 C 19.49647219 23.86611491 -20.98518445 C 19.75726725 21.67782569 -22.71678508 H 19.85956116 20.83558593 -23.39905853 C 20.57830048 23.79963893 -21.86280867 C 20.73150034 22.69737602 -22.72931268 O 20.80060163 21.70891296 -25.63568572 H 21.30350098 24.61312458 -21.90225679 C 21.80494357 22.12354945 -25.05698909 C 21.88683326 22.60025171 -23.61334383 H 22.48891949 19.80502045 -19.48691464 H 22.81313961 20.93723246 -21.67957718 C 22.84715656 20.83465450 -19.52155270 H 22.97166740 21.03045179 -17.37317703 C 23.03025591 21.46747016 -20.75266922 H 23.02429226 21.58979147 -27.65466487 C 23.12073205 21.52411305 -18.33400857 C 23.19024159 22.93601800 -23.35965622 C 23.18818505 22.25221869 -25.60823499 C 23.50379992 22.79044912 -20.80208258 C 23.58868691 22.84578717 -18.37697508 C 23.68502241 21.95947173 -26.86942462 C 23.76923588 23.47807491 -22.09745130 C 23.78894266 23.47299806 -19.60526469 H 23.79715057 23.38178626 -17.45038793 C 24.01522497 22.74783508 -24.58169283 H 24.16370391 24.49448437 -19.66624540 O 24.49634835 24.48433411 -22.16962197 C 25.06168877 22.15214066 -27.09740886 C 25.37510179 22.93616728 -24.79833489 H 25.48679290 21.92444198 -28.07420783 C 25.88962196 22.62478366 -26.07408995 H 26.02080218 23.32154827 -24.01029285 H 26.95540851 22.75602115 -26.26440958 35 Lattice="44.48026548 0.0 0.0 0.0 44.48026548 0.0 0.0 0.0 44.48026548" Properties=species:S:1:pos:R:3 dft_energy_ryd=-425.61686071 molecule_idx=1880 crystal_idx=1625 pbc="F F F" H 15.41609582 22.82352907 -22.39304299 H 15.56004392 21.12045059 -21.90828542 C 16.02910215 22.11232131 -21.82144730 H 16.06182241 22.41382739 -20.76722327 S 16.56455361 21.71093635 -24.87280550 N 17.39084536 22.10011339 -22.33708425 C 17.68096485 21.93435763 -23.64765172 H 18.18334666 22.19875976 -21.70446161 N 19.03651680 21.96681763 -23.95922951 H 19.25360391 21.87094659 -24.95486185 N 19.98811792 22.14217661 -23.01409751 H 20.80533735 22.41407707 -20.80295144 H 21.07765143 22.89841083 -25.46343360 C 21.23568706 22.22408727 -23.42013143 C 21.63045297 22.15004668 -24.87254665 H 21.38778896 21.15622799 -25.28419193 C 21.89214918 22.39827410 -20.92453190 H 22.28241930 21.51089025 -20.39694295 C 22.26180298 22.36041245 -22.38653451 H 22.31634612 23.29301603 -20.43926698 H 22.70429987 22.32301105 -24.99127310 N 23.49619266 22.41203394 -22.82350666 H 24.25873087 22.41890342 -20.91918739 N 24.48680253 22.47480688 -21.91378883 H 25.77748848 23.26541040 -19.58933322 H 25.58529126 21.47921508 -19.67306366 C 25.82954756 22.46190288 -22.31907948 S 26.29202008 22.58954917 -23.91496430 C 26.27210339 22.31970771 -19.87404101 N 26.71108556 22.33097042 -21.27032280 H 27.14660346 22.19127155 -19.22869092 C 28.14963152 22.31564926 -21.54868311 H 28.34489313 21.68261986 -22.42309589 H 28.52799885 23.32540565 -21.77643770 H 28.66721515 21.91441712 -20.66836261 21 Lattice="32.02988292 0.0 0.0 0.0 32.02988292 0.0 0.0 0.0 32.02988292" Properties=species:S:1:pos:R:3 dft_energy_ryd=-359.55668205 molecule_idx=1881 crystal_idx=1626 pbc="F F F" H 15.02038612 18.93630389 -19.23419799 O 15.26188564 18.61849592 -18.33783541 O 15.11959733 16.65192842 -19.48572285 C 15.33585919 17.24904826 -18.43625576 H 15.47117949 14.63815914 -18.01647793 C 15.69616273 16.59443986 -17.14544404 C 15.71293294 15.19227824 -17.11110158 O 15.72836773 12.42817714 -17.01687177 H 15.77415415 11.46342133 -16.84588984 H 16.00577328 18.41870029 -16.02356617 C 16.01339760 17.33143631 -15.99513050 C 16.03615938 14.52507162 -15.92194133 C 16.06045440 13.03586933 -15.82968474 O 16.34248278 12.40276204 -14.81837800 C 16.34867793 16.66040628 -14.80856672 C 16.35275979 15.26027532 -14.77127306 H 16.60261762 14.74232009 -13.84535401 C 16.71390427 17.39116702 -13.56024249 O 16.72759059 18.75582548 -13.73143665 O 16.98184537 16.85849625 -12.48910461 H 16.97840772 19.13001380 -12.86012059 13 Lattice="21.3746526 0.0 0.0 0.0 21.3746526 0.0 0.0 0.0 21.3746526" Properties=species:S:1:pos:R:3 dft_energy_ryd=-117.08196487 molecule_idx=1882 crystal_idx=1626 pbc="F F F" H 10.37195273 9.19477666 -13.23452701 H 10.44958323 11.44868638 -12.85852066 O 10.50038732 8.80568969 -12.34939421 C 10.56301221 11.18237058 -11.80497241 H 10.61149987 13.22567863 -11.12434728 C 10.61230655 9.83307443 -11.42924825 C 10.65815865 12.17798588 -10.82717996 C 10.77526027 9.47937065 -10.08330585 C 10.80892410 11.83622610 -9.47912796 H 10.81958912 8.42369023 -9.81578510 C 10.87179315 10.48419230 -9.11740521 H 10.87503626 12.61380349 -8.71800585 H 10.99433442 10.20629280 -8.07001813 18 Lattice="23.73287364 0.0 0.0 0.0 23.73287364 0.0 0.0 0.0 23.73287364" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.2483984 molecule_idx=1883 crystal_idx=1627 pbc="F F F" H 9.48379467 12.95182854 -12.90632413 O 10.25253450 12.43770863 -10.96629417 C 10.32906411 12.45995403 -12.41340046 H 10.32789429 10.91171222 -13.99534240 O 10.90310489 10.07892575 -12.19499449 C 10.88661152 11.18406628 -13.09004414 H 11.11910493 14.33728000 -11.47443362 C 11.27224243 13.25952721 -11.59437744 H 11.87298426 10.53204995 -10.37707930 C 12.11923896 10.25215617 -11.40923437 O 12.26389045 11.40127733 -13.45492152 H 12.66637637 9.30052842 -11.43776775 C 12.70824686 12.78252180 -11.50585027 C 12.88350484 11.38078583 -12.14300415 H 13.31018831 13.49261995 -12.09922579 O 13.12882620 12.80091923 -10.12550805 H 13.94899598 11.15431561 -12.27777329 H 14.10088891 12.85931555 -10.11191716 15 Lattice="22.89774312 0.0 0.0 0.0 22.89774312 0.0 0.0 0.0 22.89774312" Properties=species:S:1:pos:R:3 dft_energy_ryd=-259.60293574 molecule_idx=1884 crystal_idx=1628 pbc="F F F" S 9.20409169 11.40907078 -12.47174062 H 10.12599260 13.50772732 -12.24372273 H 9.66349458 9.59188594 -10.38306187 C 10.77249761 11.27484711 -11.87857991 N 10.56955431 9.21682000 -10.66073985 N 11.08747275 13.63734028 -11.87634387 C 11.29151953 9.88615379 -11.59167282 H 10.75086812 8.22289009 -10.54033537 N 11.58402465 12.33220685 -11.67239667 H 11.65737566 14.07224147 -12.61347933 S 12.57433784 9.23236686 -12.41862587 H 12.71195435 12.69582179 -9.93770135 C 12.86231497 12.31947773 -10.96022850 H 13.26787150 11.30505502 -10.95585791 H 13.56454401 12.98400918 -11.48342739 28 Lattice="30.3924852 0.0 0.0 0.0 30.3924852 0.0 0.0 0.0 30.3924852" Properties=species:S:1:pos:R:3 dft_energy_ryd=-240.85548012 molecule_idx=1885 crystal_idx=1629 pbc="F F F" H 11.43798705 14.60139498 -16.55296948 H 11.71211069 13.50432461 -15.17668706 H 12.10584328 16.62281103 -15.14898896 C 12.19418160 13.99131245 -16.03640470 H 12.32264529 15.51629753 -13.75936250 H 12.55223633 13.21599047 -16.72858165 C 12.82541613 15.97716334 -14.61859720 H 13.29602314 16.21121794 -17.30910879 C 13.34122549 14.90771424 -15.58621259 H 13.64152364 16.60062159 -14.23355817 C 14.01728586 15.55256741 -16.79983505 H 14.36012853 14.78885534 -17.51077220 S 14.53181088 13.74308552 -14.73226854 H 14.87989522 16.16203636 -16.49583093 O 15.22567093 15.83687062 -12.32440712 C 15.92360888 14.77879138 -14.41246344 C 16.05271420 15.66239187 -13.21767668 H 16.48251344 13.49294881 -16.72269009 C 17.07269345 14.81566798 -15.14575565 H 17.27310698 17.42312233 -13.40251273 C 17.35987812 14.06704980 -16.39935897 C 17.42841327 16.33984561 -13.29669814 H 17.66607177 14.76026557 -17.19966809 H 17.97478512 16.18319574 -12.35710017 C 18.11372839 15.72127348 -14.52752394 H 18.20524751 13.37630330 -16.24486052 H 18.45422948 16.47209542 -15.25826979 H 19.00721176 15.13297162 -14.26002345 12 Lattice="20.5702686 0.0 0.0 0.0 20.5702686 0.0 0.0 0.0 20.5702686" Properties=species:S:1:pos:R:3 dft_energy_ryd=-267.39741268 molecule_idx=1886 crystal_idx=1630 pbc="F F F" O 8.98208066 8.12378350 -10.53374160 H 9.25784900 8.84560728 -8.31034402 C 9.62702374 9.16800646 -10.67481967 O 9.77701983 9.68630833 -8.27747040 O 9.98300563 9.52201512 -13.09933981 C 10.06204715 10.00170007 -9.55291673 C 10.13265467 9.87093696 -11.94234218 C 10.77733430 11.11036751 -9.96612921 C 10.88069142 11.13653401 -11.44563039 H 11.15832978 11.88696943 -8.26055479 O 11.32878696 12.07097402 -9.20835164 O 11.43875501 11.98237546 -12.13393771 17 Lattice="31.489146360000003 0.0 0.0 0.0 31.489146360000003 0.0 0.0 0.0 31.489146360000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-336.351676 molecule_idx=1887 crystal_idx=1631 pbc="F F F" S 11.42066266 16.94797974 -17.27565288 C 12.93748261 16.95229904 -16.64525941 S 13.60590596 15.91742797 -15.35820031 H 13.88239286 18.46067554 -17.75730649 N 13.98845257 17.77418695 -17.01254668 C 15.15995491 16.71328240 -15.51086293 N 15.20142476 17.65114205 -16.42157797 H 16.16253897 16.31584668 -13.63829345 H 16.09887532 14.65266545 -17.05683775 C 16.37578919 16.35065130 -14.71530686 C 16.73960733 14.32523093 -16.24480049 N 16.89313674 15.03036580 -15.08963982 H 17.14077486 17.12001503 -14.89619133 N 17.46654654 13.20948386 -16.20000196 N 17.74900380 14.37863034 -14.25410144 C 18.06397565 13.29287440 -14.97031059 H 18.74797268 12.54173991 -14.58760708 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1888 crystal_idx=1632 pbc="F F F" H 4.40878335 4.71472716 -4.55160124 O 5.07833769 5.35738816 -4.84523912 H 5.51287896 4.92788469 -5.60315965 31 Lattice="30.05337384 0.0 0.0 0.0 30.05337384 0.0 0.0 0.0 30.05337384" Properties=species:S:1:pos:R:3 dft_energy_ryd=-317.63984066 molecule_idx=1889 crystal_idx=1632 pbc="F F F" H 12.54056089 15.92310051 -16.08817811 H 12.62296173 15.43749909 -12.80605896 O 12.85041077 13.57969170 -15.49471192 H 13.29016644 17.07345084 -13.91327610 H 13.44271452 13.86206562 -12.96732364 C 13.60093057 15.73116276 -16.29786431 C 13.56841661 14.90541895 -12.65210491 H 13.75794225 15.83395680 -17.38456049 C 13.81746877 14.24488952 -15.90890921 H 13.83772535 14.92171737 -11.58647798 C 14.31618587 16.80107292 -14.19579322 H 14.40162499 11.89764819 -15.26953784 N 14.41197141 16.76194187 -15.64503506 N 14.61392925 15.54808149 -13.46160432 H 14.99473082 17.59954680 -13.85453599 N 15.07920936 13.71112384 -16.05695803 C 15.32062840 12.30742172 -15.69973127 H 15.59414783 11.72483240 -16.59431059 H 15.73126464 16.95843247 -17.23820186 C 15.78119081 16.83109811 -16.14599374 C 15.82083681 14.89518118 -13.53919823 O 16.03575792 13.84774287 -12.90159164 H 16.12733522 12.24821817 -14.95517906 H 16.07080962 14.75437693 -17.62507898 H 16.25671768 17.71966512 -15.70323601 C 16.24535218 14.47037855 -16.57414380 N 16.63359892 15.67807859 -15.86716742 C 16.92818257 15.49025472 -14.44312778 H 17.08531517 13.76192868 -16.53995305 H 17.23540707 16.46925146 -14.03875767 H 17.77424761 14.79851278 -14.33914056 10 Lattice="17.76005784 0.0 0.0 0.0 17.76005784 0.0 0.0 0.0 17.76005784" Properties=species:S:1:pos:R:3 dft_energy_ryd=-162.48081421 molecule_idx=1890 crystal_idx=1633 pbc="F F F" H 7.75275062 9.16706766 -7.59396050 H 7.83694086 8.54069189 -10.25053832 H 8.69029772 9.75127683 -6.18489033 C 8.70139651 9.07262974 -7.05068306 H 8.84984129 8.04038565 -6.71143065 H 8.90048039 8.03719555 -11.59869514 H 8.96680350 9.72848711 -11.00039829 C 8.82336888 8.68073696 -10.71035337 S 10.10012821 9.59466821 -8.10799777 S 10.15220520 8.16107362 -9.56526577 20 Lattice="37.535468040000005 0.0 0.0 0.0 37.535468040000005 0.0 0.0 0.0 37.535468040000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-365.61695087 molecule_idx=1891 crystal_idx=1634 pbc="F F F" H 14.43204562 15.74346468 -16.77556988 C 15.44426292 16.14015278 -16.82628921 S 15.69820784 17.59050149 -17.76996693 H 16.46793134 14.75055021 -15.52760724 C 16.50406759 15.62372463 -16.17612629 C 17.45445130 17.62072763 -17.52928796 S 17.69886196 19.66381000 -19.36304958 S 18.03644910 16.45158074 -16.33131764 C 18.27814318 18.48560876 -18.18589059 H 18.62678387 21.92794629 -20.93718127 H 18.97043143 20.57464050 -22.02747867 C 19.30801744 21.08011168 -21.10982606 C 19.29896506 20.13843187 -19.94052866 S 20.01910669 18.56522839 -17.91204626 H 20.31271225 21.47992796 -21.29036521 C 20.36379720 19.63722457 -19.27397881 C 21.81642050 19.90955062 -19.53813701 H 21.93386776 20.67613171 -20.31374859 H 22.32076079 20.26631457 -18.62601274 H 22.33687174 18.99652650 -19.86774699 43 Lattice="43.46801172 0.0 0.0 0.0 43.46801172 0.0 0.0 0.0 43.46801172" Properties=species:S:1:pos:R:3 dft_energy_ryd=-607.24816658 molecule_idx=1892 crystal_idx=1635 pbc="F F F" N 16.81356140 20.15603519 -23.87482017 H 16.93859003 18.67912469 -22.44401974 N 17.41711495 21.14363610 -24.52358347 C 17.50405121 19.46247544 -22.94566421 H 18.04537459 17.56570476 -21.06229135 C 18.71048942 21.42678799 -24.17757958 C 18.85874709 19.72601183 -22.67941516 C 19.10335316 17.81944499 -21.02755072 S 19.34524813 22.79366290 -25.08417929 N 19.46836516 20.75286033 -23.29795809 C 19.66950759 18.87306316 -21.76250572 N 19.84814653 17.04237715 -20.21063173 H 20.22777359 23.74591205 -22.39549535 H 20.47981799 25.04475394 -23.60211834 C 20.89395724 24.09664784 -23.20698649 C 20.97456312 23.05008287 -24.31457792 N 20.98772444 19.12101670 -21.66984228 N 21.15043356 17.26539705 -20.11895946 H 21.43501092 25.13372078 -20.95907606 H 21.33169448 22.08881217 -23.92341441 H 21.64317937 23.39075581 -25.11654954 C 21.67564631 18.29132420 -20.86427773 H 22.13709178 26.30528301 -22.12387758 O 22.22112726 24.29575457 -22.70824073 C 22.25738240 25.29816386 -21.68048043 H 22.80050137 21.30673561 -20.50810082 H 23.09019167 19.82678000 -22.60180081 S 23.41286468 18.42169079 -20.67726197 O 23.55751011 23.99457947 -20.17958054 C 23.58385730 25.19387149 -20.95738511 H 23.73327399 26.07970729 -20.30892881 H 23.82559457 21.99529898 -21.78537173 C 23.75496220 21.17803801 -21.04683245 H 23.79281257 22.08382273 -18.55950556 C 23.79802119 19.83796767 -21.76361386 H 24.41017236 25.15820373 -21.69327297 C 24.74605306 22.21417864 -19.10614241 C 24.83029522 23.64703647 -19.61900451 H 24.81259361 19.64154352 -22.13731463 O 24.86549019 21.21815862 -20.13077984 H 25.08699240 24.33591581 -18.78886437 H 25.57985326 22.02072659 -18.41664494 H 25.62343284 23.71935934 -20.38792338 21 Lattice="32.991386399999996 0.0 0.0 0.0 32.991386399999996 0.0 0.0 0.0 32.991386399999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-254.80479872 molecule_idx=1893 crystal_idx=1636 pbc="F F F" H 14.57346472 12.46386671 -18.90416864 O 14.77263209 13.32208634 -19.32330644 N 15.31093174 14.07468653 -18.25630381 H 15.43487696 15.60328982 -19.65606094 C 15.61083251 15.28429591 -18.62029257 H 15.77967752 14.12248428 -16.56697514 C 16.16568802 16.24615889 -17.68445806 H 16.24901212 17.79478564 -19.19133231 O 16.15235126 14.67748413 -15.82051997 C 16.40775515 15.91251598 -16.32736860 C 16.44352157 17.55530745 -18.14513333 H 16.82261842 18.32687807 -13.17275518 C 16.92590897 16.90215022 -15.45015259 C 16.94825462 18.51256741 -17.27860848 O 17.11909826 16.49470775 -14.15154300 H 17.15582293 19.52136705 -17.63252764 C 17.18995651 18.18803578 -15.93134900 H 17.58514198 18.94818853 -15.26027315 C 17.55349544 17.50290077 -13.22638619 H 17.62479521 17.00210977 -12.25554438 H 18.53878615 17.90875527 -13.50956282 27 Lattice="29.029266 0.0 0.0 0.0 29.029266 0.0 0.0 0.0 29.029266" Properties=species:S:1:pos:R:3 dft_energy_ryd=-376.3782747 molecule_idx=1894 crystal_idx=1637 pbc="F F F" O 11.62441226 15.83394043 -12.92785104 H 11.93310938 14.12088719 -14.63439601 H 12.27842123 12.45907711 -14.09552929 N 12.76315443 16.31913906 -12.99377991 C 12.73428652 13.42660734 -14.34583120 H 12.79450908 13.81834022 -12.23858307 C 13.46198643 13.97099511 -13.10219794 N 13.59555554 13.17198110 -15.49502283 N 13.65233685 11.88676320 -15.91776107 N 13.75726441 15.41248997 -13.16175720 H 13.71191985 15.19152417 -15.95704812 H 13.90191248 14.07419507 -17.35060257 C 14.16869140 14.25362369 -16.29715802 O 14.28646504 11.71502277 -16.96838114 H 14.40802572 13.44093597 -12.93661167 H 15.00472697 16.96514554 -12.61871233 C 15.11101020 15.94332274 -13.00651382 H 15.42455293 16.60802971 -15.05984169 H 15.64722876 15.33900375 -12.26416825 C 15.70014863 14.31783873 -16.21428258 C 15.93370324 15.99690710 -14.30354727 H 16.05817673 15.05610406 -16.95108495 H 16.13111617 13.34039243 -16.45880477 N 16.19344579 14.67921440 -14.89111062 H 16.90770758 16.45099848 -14.06044862 N 17.08880841 13.83282008 -14.33621840 O 17.58831880 14.23569552 -13.27375052 10 Lattice="19.139047199999997 0.0 0.0 0.0 19.139047199999997 0.0 0.0 0.0 19.139047199999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-278.09062367 molecule_idx=1895 crystal_idx=1638 pbc="F F F" H 6.44127820 9.47856919 -10.00769985 O 7.13419042 8.88424143 -10.38011738 N 8.29120120 9.38820664 -9.85740108 N 8.30897221 10.46092621 -9.04336289 N 9.44613402 8.83353152 -10.13514033 N 9.59252042 10.63421498 -8.75674054 C 10.24490114 9.65464896 -9.41788840 N 11.70479387 9.48586586 -9.36831351 O 12.17272223 8.53662886 -10.00944779 O 12.32898463 10.30886476 -8.68958670 40 Lattice="37.48736376 0.0 0.0 0.0 37.48736376 0.0 0.0 0.0 37.48736376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-489.0170438 molecule_idx=1896 crystal_idx=1639 pbc="F F F" H 15.73432182 17.13027928 -18.06039111 H 16.48022704 15.93940300 -16.96945588 H 16.57698226 18.26555377 -15.99457903 H 16.61814635 19.44987000 -18.22220088 C 16.68754335 16.81057892 -17.61100943 H 17.07039439 17.99320324 -20.09941606 H 17.25890078 15.64102227 -19.35274402 C 17.28496765 17.95697362 -16.77896753 H 17.57281910 22.50899287 -18.85088000 C 17.54720560 19.16738031 -17.70141292 C 17.69029995 16.42636781 -18.71335335 H 17.88348699 20.01825015 -17.10408383 C 17.99097191 17.64697030 -19.61382077 O 18.11180510 19.13739553 -21.93758961 H 18.48197130 22.83950054 -20.38659187 H 18.40135962 16.64378130 -15.45169364 C 18.54215396 22.75518673 -19.29835514 C 18.60325184 18.79582943 -18.77306770 C 18.60418238 17.48869379 -16.12894017 H 18.68210367 17.33206595 -20.40637700 H 18.79488203 15.04106633 -17.44593314 N 18.88503083 20.04991782 -19.64005580 H 18.97303599 23.65492133 -18.84155023 C 18.99614209 15.92481901 -18.07201658 H 19.04221438 18.30121228 -15.52891921 S 19.13056034 19.98381688 -21.34893792 O 19.24729150 21.35510251 -21.81347551 O 19.61718378 21.24962668 -17.44818796 C 19.60179384 17.05760806 -17.22385393 S 19.66799328 21.42911258 -18.89074371 H 19.70857094 15.62079620 -18.85631138 C 19.90914294 18.27300819 -18.12523052 H 20.37893101 19.06082155 -17.52572999 H 20.54053657 16.71802680 -16.76011244 H 20.61394288 17.98198822 -18.92028132 H 20.65456846 18.16666308 -21.17493998 C 20.72719747 19.19928285 -21.53497039 O 20.96117852 21.65435756 -19.51503103 H 20.96067918 19.22645265 -22.60666302 H 21.44792864 19.78600016 -20.95402562 13 Lattice="19.47265488 0.0 0.0 0.0 19.47265488 0.0 0.0 0.0 19.47265488" Properties=species:S:1:pos:R:3 dft_energy_ryd=-177.60044691 molecule_idx=1897 crystal_idx=1640 pbc="F F F" H 7.98923450 10.75697378 -9.21739960 H 8.23648155 8.17906347 -9.03404426 H 8.38451268 8.82555931 -10.69906160 C 8.82961172 8.82802621 -9.69054018 C 8.96094588 10.24474222 -9.16433004 H 9.29818754 10.23922989 -8.11734803 H 9.62898146 10.98658460 -11.08981079 C 9.97617675 10.95028626 -10.04371720 O 10.13433421 8.17075065 -9.78239375 H 10.21086503 11.96771138 -9.70803369 O 11.25485377 10.24524927 -10.01366407 C 11.29797187 8.87518604 -9.95969675 O 12.35930972 8.29210359 -10.04142675 12 Lattice="20.42717292 0.0 0.0 0.0 20.42717292 0.0 0.0 0.0 20.42717292" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.51252374 molecule_idx=1898 crystal_idx=1641 pbc="F F F" N 7.35090727 10.86821463 -11.33650244 N 7.49472483 9.69213189 -10.71433758 N 8.49117426 11.58788408 -11.36974880 C 8.78505798 9.64901934 -10.32811340 N 9.38907793 10.82694112 -10.74176841 N 9.48244359 8.70438643 -9.64837837 N 10.67682588 11.13901134 -10.53783884 N 10.73990964 8.94533054 -9.41500448 C 11.29975052 10.15134953 -9.87642444 N 12.61730694 10.28595079 -9.60126721 H 13.11460802 11.12652575 -9.86991275 H 13.08349434 9.54853574 -9.08598449 20 Lattice="27.99383328 0.0 0.0 0.0 27.99383328 0.0 0.0 0.0 27.99383328" Properties=species:S:1:pos:R:3 dft_energy_ryd=-267.20541388 molecule_idx=1899 crystal_idx=1642 pbc="F F F" H 12.96149356 11.05957061 -14.64089107 H 13.77907318 10.33891120 -13.20583676 H 13.89573984 12.96415875 -11.71689674 C 13.85046082 11.09505072 -13.99468294 O 13.94654535 13.75275545 -11.11731873 H 13.94978758 12.54657183 -16.01031789 O 13.91916525 12.36558456 -13.31247204 C 13.98016024 13.48931880 -15.47217472 H 14.02148263 14.67400880 -17.27119358 C 13.97635703 13.52243960 -14.07991041 C 14.02874033 14.70201302 -16.18133356 C 14.03428397 14.86491516 -11.88359392 C 14.03450386 14.75018456 -13.35900492 H 14.13016953 16.86497160 -16.07134986 C 14.08747868 15.92273587 -15.52828762 C 14.10103743 15.96125956 -14.12050631 O 14.10928945 15.96868852 -11.30393977 H 14.17258246 16.97352917 -12.52324194 O 14.17834323 17.16658357 -13.52500240 H 14.75731106 10.93075398 -14.59605022 13 Lattice="21.7572642 0.0 0.0 0.0 21.7572642 0.0 0.0 0.0 21.7572642" Properties=species:S:1:pos:R:3 dft_energy_ryd=-259.55974319 molecule_idx=1900 crystal_idx=1643 pbc="F F F" H 9.07551061 11.96729532 -8.46900931 N 9.67002200 11.81178224 -9.27595028 N 9.78909542 12.77879244 -10.24543593 S 10.57171420 9.25597361 -8.65351051 C 10.37948289 10.66515749 -9.51614290 O 11.20437558 10.60530075 -13.50761532 C 10.60722827 12.25044248 -11.12818260 N 10.98139207 10.98002409 -10.73907410 H 10.92644217 12.70926612 -12.05542396 C 11.79572023 9.88069556 -12.71084402 N 11.84427611 10.09150040 -11.34395951 H 12.41278667 9.00204119 -12.99174979 H 12.06507347 9.32484806 -10.68622156 25 Lattice="30.01188456 0.0 0.0 0.0 30.01188456 0.0 0.0 0.0 30.01188456" Properties=species:S:1:pos:R:3 dft_energy_ryd=-141.54011895 molecule_idx=1901 crystal_idx=1644 pbc="F F F" H 12.02354172 16.02002323 -16.92210695 H 12.22784182 13.79673551 -15.68729196 H 12.84690417 12.99879971 -17.22779042 H 12.63920584 15.21865012 -18.45833596 C 12.65316669 15.24684658 -17.36730695 C 12.77748305 13.90566858 -16.62420494 C 13.91317281 14.87090874 -16.66530121 H 14.09947726 17.39394889 -14.82736391 H 14.09592534 13.88570334 -13.13163089 H 14.24903398 15.49236626 -12.23214093 C 14.62064403 14.83921964 -13.02652443 C 14.85611083 15.48614705 -15.72376224 C 15.00464636 16.80651433 -15.00465449 C 15.15320592 15.48612596 -14.28556748 C 15.38869039 14.83910741 -16.98273383 H 15.76029958 15.49240816 -17.77722217 H 15.91336421 13.88576244 -16.87770368 H 15.90986877 17.39395478 -15.18195766 C 16.09616444 14.87090407 -13.34401814 C 17.23188944 13.90578031 -13.38529740 C 17.35608355 15.24673419 -12.64184857 H 17.37011538 15.21866083 -11.55107113 H 17.16241266 12.99872129 -12.78146172 H 17.78142980 13.79673315 -14.32194900 H 17.98583325 16.02008669 -13.08726519 9 Lattice="16.62042564 0.0 0.0 0.0 16.62042564 0.0 0.0 0.0 16.62042564" Properties=species:S:1:pos:R:3 dft_energy_ryd=-95.26995316 molecule_idx=1902 crystal_idx=1645 pbc="F F F" H 6.83389651 10.07127917 -8.02155008 C 7.51231397 9.22666978 -8.09324452 N 7.68685136 8.42913488 -7.02446795 C 8.28993506 8.80782935 -9.19994980 H 8.35074616 9.25289369 -10.18720618 N 8.57755800 7.50294803 -7.45332402 H 8.87040516 6.77127374 -6.81501311 C 8.97039537 7.68633437 -8.74838700 H 9.68319840 7.02693688 -9.23215727 12 Lattice="22.39902504 0.0 0.0 0.0 22.39902504 0.0 0.0 0.0 22.39902504" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.25513865 molecule_idx=1903 crystal_idx=1646 pbc="F F F" H 8.72537555 10.31201855 -10.06533539 C 9.74366024 10.62838779 -10.25518875 H 9.96367285 11.38474074 -12.36136323 C 10.33528584 11.15701590 -11.37440922 H 10.67555478 10.24736337 -8.35531714 N 10.72746917 10.57166788 -9.31607909 N 11.66286772 11.39220285 -11.01748365 O 11.79925596 11.15534548 -13.59501073 N 11.91365806 11.01884105 -9.75739913 N 12.68589076 12.04406270 -11.64069554 N 12.63795857 11.90293021 -13.02409929 O 13.50640479 12.56247775 -13.61467315 18 Lattice="28.3688244 0.0 0.0 0.0 28.3688244 0.0 0.0 0.0 28.3688244" Properties=species:S:1:pos:R:3 dft_energy_ryd=-251.05061599 molecule_idx=1904 crystal_idx=1647 pbc="F F F" H 11.56782054 12.39002710 -15.21938632 H 11.79818196 12.90794621 -13.51211398 C 12.29620680 12.49775988 -14.40046652 O 12.82155202 11.20973269 -13.98925931 H 13.26199916 10.82734457 -14.77178315 C 13.38611337 13.41513110 -14.84038806 H 14.11800921 15.34718600 -12.38530587 N 13.87060533 13.53233954 -16.07313199 N 13.86449962 14.37877652 -12.61190055 N 14.12734914 14.19548122 -13.98315198 H 14.45941653 13.74053600 -12.07480313 N 14.92787058 14.42739766 -16.03145970 C 15.08079428 14.80912182 -14.76849511 H 14.87288212 17.38358503 -14.29421094 O 15.38504053 16.92684619 -13.60009263 C 16.05633016 15.80297021 -14.23559675 H 16.67745314 15.36710481 -13.43908754 H 16.71431891 16.12715694 -15.05580987 18 Lattice="28.3688244 0.0 0.0 0.0 28.3688244 0.0 0.0 0.0 28.3688244" Properties=species:S:1:pos:R:3 dft_energy_ryd=-251.05061599 molecule_idx=1905 crystal_idx=1647 pbc="F F F" H 11.56782054 12.39002710 -13.14577406 H 11.79818196 12.90794621 -14.85304640 C 12.29620680 12.49775988 -13.96469386 O 12.82155202 11.20973269 -14.37590107 H 13.26199916 10.82734457 -13.59337723 C 13.38611337 13.41513110 -13.52477232 H 14.11800921 15.34718600 -15.97985451 N 13.87060533 13.53233954 -12.29202839 N 13.86449962 14.37877652 -15.75325983 N 14.12734914 14.19548122 -14.38200840 H 14.45941653 13.74053600 -16.29035725 N 14.92787058 14.42739766 -12.33370068 C 15.08079428 14.80912182 -13.59666527 H 14.87288212 17.38358503 -14.07094944 O 15.38504053 16.92684619 -14.76506775 C 16.05633016 15.80297021 -14.12956363 H 16.67745314 15.36710481 -14.92607284 H 16.71431891 16.12715694 -13.30935051 30 Lattice="33.08251464 0.0 0.0 0.0 33.08251464 0.0 0.0 0.0 33.08251464" Properties=species:S:1:pos:R:3 dft_energy_ryd=-464.21899665 molecule_idx=1906 crystal_idx=1648 pbc="F F F" H 14.01137389 15.94153165 -15.57495889 H 14.12463493 16.50330704 -13.88957362 H 14.44044351 17.64181401 -15.22830217 C 14.56485437 16.60361658 -14.89211680 H 14.62272779 16.36089583 -18.04261220 H 15.01165797 14.84803186 -18.90327686 H 15.66644849 14.07789786 -14.63240666 H 15.56174516 14.57924516 -16.58499496 C 15.44371733 15.71109214 -18.37703440 H 16.06262982 14.93252203 -13.13344820 C 16.05354650 16.23230058 -14.86025857 C 16.30130080 14.86671022 -14.20352852 C 16.24788620 15.20266786 -17.17155902 H 16.07596854 16.26961647 -19.07530021 N 16.63033839 16.28902229 -16.22847166 S 16.92995254 20.78010519 -18.32812076 H 16.58837447 16.99486615 -14.28308807 N 17.15955374 20.85684478 -16.77872125 N 17.53598966 19.60130235 -19.16904954 H 17.35224021 14.56535204 -14.30840449 H 17.04591249 13.43064105 -18.11647807 C 17.33841546 17.38407834 -16.62989139 N 17.41719243 18.41167900 -15.73661856 C 17.42888880 14.30794878 -17.57460116 H 17.96794385 13.95701335 -16.68386404 N 17.92489536 17.29707983 -17.86015693 S 18.32541105 19.71066472 -16.02992392 H 18.12752498 14.84930582 -18.22266623 S 18.77562174 18.53334607 -18.43566353 N 19.43590215 19.43259353 -17.21800222 21 Lattice="29.91149532 0.0 0.0 0.0 29.91149532 0.0 0.0 0.0 29.91149532" Properties=species:S:1:pos:R:3 dft_energy_ryd=-285.40456933 molecule_idx=1907 crystal_idx=1649 pbc="F F F" H 12.86338872 17.61229506 -13.24183636 H 13.18343326 17.79621310 -15.01444472 C 13.62552322 17.61960700 -14.02924265 O 14.16693401 16.26222697 -16.40645560 N 14.28714091 16.30629799 -14.06858807 H 14.35779643 18.40622052 -13.79847091 H 14.38335720 13.66062346 -17.89259297 O 14.42577779 16.36843865 -11.75110913 C 14.51504531 15.70895007 -15.34959841 C 14.65232091 15.77431899 -12.81078896 C 15.17792746 14.44161240 -15.22973805 N 15.28541150 14.53128313 -12.83764632 C 15.45063910 13.66698711 -17.63917150 H 15.57152721 14.14530078 -11.94223299 C 15.55656862 13.88048197 -14.01864241 N 15.62163890 13.54235532 -16.19330040 H 15.88347381 14.61243693 -17.98727169 H 15.95416540 12.82071858 -18.12083560 N 16.20283825 12.68989005 -14.17693080 C 16.21955550 12.52344602 -15.50928132 H 16.65945995 11.67421944 -16.02574472 20 Lattice="22.948758 0.0 0.0 0.0 22.948758 0.0 0.0 0.0 22.948758" Properties=species:S:1:pos:R:3 dft_energy_ryd=-246.73223237 molecule_idx=1908 crystal_idx=1650 pbc="F F F" H 8.65322083 12.15798953 -12.39003248 H 9.07084325 9.93896691 -10.46199271 H 9.54138106 12.32175937 -10.31189881 O 9.62429958 12.22893133 -12.39884789 C 10.02414599 10.28111466 -10.88585937 H 10.21447732 9.75672087 -11.84004328 C 10.10339299 11.80454598 -11.10662826 O 11.05612300 10.00852277 -9.92082279 C 11.61601711 12.11518009 -10.93438217 H 11.76365232 12.98525582 -10.28386143 H 11.83191348 12.75248238 -13.03723116 H 11.98090322 10.35616402 -13.13627251 C 12.18356939 10.81323684 -10.30012339 C 12.42152581 12.28087885 -12.23821564 H 12.79229655 10.92400122 -9.39536322 C 12.79590091 10.84130570 -12.57095921 O 12.99541161 10.18263285 -11.29663176 H 13.41306422 13.93420755 -11.82117800 O 13.65044503 13.00724653 -12.00269623 H 13.73519652 10.77663692 -13.13473991 19 Lattice="28.812981960000002 0.0 0.0 0.0 28.812981960000002 0.0 0.0 0.0 28.812981960000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-201.94829092 molecule_idx=1909 crystal_idx=1651 pbc="F F F" H 12.33518304 12.20416666 -15.29709761 H 12.53571371 10.76542432 -13.18082694 H 12.88558977 15.73306596 -13.62946090 C 13.13630107 12.28332934 -14.56914239 N 13.18436285 11.49519289 -13.45292396 C 13.79050988 16.16144665 -14.05046429 H 13.97717045 14.12628637 -16.37226575 N 14.14449212 17.41876458 -13.73151191 C 14.25445535 13.10447097 -14.52000170 N 14.26123619 11.74402453 -12.67073709 C 14.67072324 14.15581034 -15.51508780 C 14.71785815 15.54641795 -14.93064100 C 14.90945438 12.72691982 -13.31838472 N 15.30104607 17.61096434 -14.40888164 C 15.68636659 16.52010032 -15.13695975 H 15.66642572 13.90851712 -15.91803841 H 15.82265517 13.13470619 -12.89416277 H 15.77942848 18.50161032 -14.32553236 H 16.59457542 16.51232900 -15.73142681 11 Lattice="20.0569446 0.0 0.0 0.0 20.0569446 0.0 0.0 0.0 20.0569446" Properties=species:S:1:pos:R:3 dft_energy_ryd=-169.53764548 molecule_idx=1910 crystal_idx=1652 pbc="F F F" H 8.43970561 8.60828847 -11.14926205 H 8.74564892 7.98806373 -8.78546490 C 9.12844137 9.17985235 -10.52481929 C 9.28845626 8.82785879 -9.22365888 O 9.60657126 10.56533818 -12.39305520 C 9.82025602 10.28963605 -11.19163082 S 10.33397083 9.61525042 -8.09411963 C 10.78027430 11.05664583 -10.38900613 C 11.05542699 10.83954982 -9.07806038 H 11.29933129 11.86052702 -10.91352890 H 11.78230979 11.44938203 -8.53778639 18 Lattice="29.07911664 0.0 0.0 0.0 29.07911664 0.0 0.0 0.0 29.07911664" Properties=species:S:1:pos:R:3 dft_energy_ryd=-291.69173121 molecule_idx=1911 crystal_idx=1653 pbc="F F F" O 9.96202183 14.94712383 -14.20640259 C 11.07843944 14.58563305 -14.50162250 O 11.30759072 13.45285819 -15.40860563 C 12.42837077 14.99379681 -14.18544677 N 12.65546164 13.21535851 -15.60191954 N 12.85913861 15.99675146 -13.39016038 N 13.26154010 14.12967988 -14.87691715 N 14.14144619 16.20521947 -13.24204492 C 14.64851410 14.28484506 -14.74818105 C 15.03744998 15.36374314 -13.91189366 H 15.22174509 12.61829086 -15.99658862 C 15.57152408 13.44056726 -15.37501039 C 16.42097302 15.58993041 -13.73928741 H 16.72407125 16.42383595 -13.10632288 C 16.92520675 13.68318653 -15.16761342 C 17.34577189 14.76144611 -14.35930684 H 17.66633695 13.03224535 -15.63106871 H 18.41100016 14.94209074 -14.21821022 12 Lattice="20.419234919999997 0.0 0.0 0.0 20.419234919999997 0.0 0.0 0.0 20.419234919999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-221.22685957 molecule_idx=1912 crystal_idx=1654 pbc="F F F" S 7.49412620 9.42827347 -11.16276592 H 8.06813448 11.75611306 -9.73124133 C 8.89815039 10.20524504 -10.72997624 N 8.94991681 11.40416562 -10.08609402 H 9.81106911 11.71307381 -9.64265216 N 10.13283547 9.66930118 -11.10295111 H 10.09544954 8.67233724 -11.31642910 O 11.17494621 9.01522671 -8.53938462 N 11.32447113 10.13896118 -10.55776749 C 11.79478502 9.72585002 -9.32068096 H 11.95221471 10.63187646 -11.19268114 H 12.80876292 10.14443816 -9.12223798 19 Lattice="26.25419412 0.0 0.0 0.0 26.25419412 0.0 0.0 0.0 26.25419412" Properties=species:S:1:pos:R:3 dft_energy_ryd=-262.51321408 molecule_idx=1913 crystal_idx=1655 pbc="F F F" H 11.71816527 13.41964844 -15.28256850 H 11.75692996 11.83507827 -12.93108329 H 11.85946576 14.58208242 -12.93853409 N 12.25728917 14.33307537 -13.85152284 H 12.77723444 12.45686789 -9.40057081 O 12.00095456 13.91048580 -11.00509688 H 12.72578609 15.16378735 -14.22225154 C 12.53927399 12.83082853 -11.24389965 O 12.99612270 12.01170530 -10.24964267 C 12.73865256 12.22903638 -12.61907396 O 12.18129330 12.68096910 -15.79833894 C 13.24452732 13.23722766 -13.68599478 C 13.25471245 12.41756652 -15.01674071 H 13.43684878 11.38542470 -12.57119028 O 14.11262931 11.59255713 -15.29376939 H 14.69213577 14.16490544 -12.35225867 C 14.66398452 13.71608315 -13.35544003 H 14.98928273 14.46970615 -14.08766995 H 15.36384586 12.87209894 -13.40348762 40 Lattice="35.45618832 0.0 0.0 0.0 35.45618832 0.0 0.0 0.0 35.45618832" Properties=species:S:1:pos:R:3 dft_energy_ryd=-324.99010724 molecule_idx=1914 crystal_idx=1656 pbc="F F F" H 14.81965502 16.03692085 -17.06670087 H 14.96669855 17.92204884 -18.13536352 H 15.29545577 16.98687395 -20.48244922 C 15.69434880 18.40766880 -18.78066157 H 15.67399809 16.27027794 -15.44862767 C 15.73128457 15.92959612 -16.48135964 H 15.79582319 19.47902631 -18.63606952 C 15.89260022 17.84956020 -20.18930469 H 16.14207812 18.55821923 -20.97859732 H 16.28715258 14.01917285 -17.52897911 H 16.28531537 18.27022769 -15.45721721 C 16.60513659 14.71280101 -16.75222997 C 16.93710485 17.63311619 -19.11980253 N 17.06989596 16.30355102 -18.60525139 C 17.06434765 16.07416050 -17.19683048 H 17.14400493 19.81228837 -15.94956747 H 17.13472606 14.27443787 -15.90707999 C 17.22987246 18.77290690 -15.64313436 H 17.34649321 20.86399234 -18.97749129 H 17.79207839 14.40573133 -19.15779008 H 17.79921420 15.64433655 -20.45012820 C 17.98701763 15.46300835 -19.38293860 H 18.16629379 21.10205782 -17.34231550 C 18.16378196 20.59992343 -18.30823538 O 18.15650946 18.34183188 -19.40496969 O 18.16143699 16.53925114 -16.39788955 H 18.31141853 17.58699287 -14.06285274 C 18.33584463 17.95947102 -16.25565236 C 18.44431511 18.37276282 -14.80640027 C 18.70399496 19.18116687 -18.37736452 H 19.04793801 15.68242318 -19.17560220 H 19.16316481 19.15483603 -14.56440733 N 19.22477468 18.58801402 -17.18791773 C 19.51045046 20.31241517 -18.95806588 H 19.56440244 20.36564926 -20.04466115 H 20.40088504 16.93128852 -17.89849393 H 20.40866114 20.61261435 -18.41971408 C 20.50066736 17.87622934 -17.33762633 H 20.88515775 17.64075096 -16.33533694 H 21.21836057 18.52475809 -17.85727971 17 Lattice="24.25233636 0.0 0.0 0.0 24.25233636 0.0 0.0 0.0 24.25233636" Properties=species:S:1:pos:R:3 dft_energy_ryd=-257.63356825 molecule_idx=1915 crystal_idx=1657 pbc="F F F" O 9.91196039 12.70613774 -13.57985046 H 10.82740485 11.39078287 -11.03112584 H 11.01424849 10.27584963 -13.33444377 H 11.17359509 13.83338738 -11.58297670 S 11.36683386 12.57625817 -13.58502543 H 11.82365146 9.93609144 -11.00837298 C 11.78045094 10.96736045 -11.38440782 C 11.78629756 10.93683884 -12.91873708 O 12.13342280 12.81281732 -14.80234072 C 12.01886068 13.68960505 -12.27195847 H 12.29013521 14.62558810 -12.77454776 H 12.77082063 10.66795382 -13.32725622 H 12.83154708 11.98263759 -9.75960392 C 12.97707189 11.76324699 -10.83054071 C 13.21333814 13.09953585 -11.53065367 H 13.91136619 11.18783097 -10.90767484 O 14.29590669 13.67498984 -11.49739550 29 Lattice="40.54444632 0.0 0.0 0.0 40.54444632 0.0 0.0 0.0 40.54444632" Properties=species:S:1:pos:R:3 dft_energy_ryd=-426.43153728 molecule_idx=1916 crystal_idx=1658 pbc="F F F" H 17.90431948 20.08971549 -26.07759526 C 18.30396558 20.00535273 -25.07182323 H 18.54802257 22.08341589 -24.47262128 S 18.57997518 18.42022571 -24.40397963 C 18.64819553 21.03099305 -24.21531773 C 19.13988547 20.51064212 -22.98981749 C 19.17271486 19.10078465 -22.92977721 H 19.27308725 22.72450180 -20.57282636 H 19.32787815 23.02373865 -22.32816720 N 19.61515207 21.03831186 -21.79309019 C 19.69523989 18.75172593 -21.65949798 C 19.77893434 22.45101003 -21.51019180 C 19.96819737 19.96451750 -20.97996741 H 20.05297349 22.35967603 -18.39975769 S 20.07854729 17.33020529 -20.72322489 C 20.50364672 19.72734845 -19.68479909 C 20.61170874 18.34209698 -19.40601780 H 20.84412603 22.72272068 -21.43413136 N 20.95842094 20.45458892 -18.58919739 C 21.05052675 21.89574690 -18.46285329 C 21.13514444 18.22648727 -18.09367814 C 21.33799990 19.53838481 -17.61397901 H 21.58959771 22.32400012 -19.32018826 H 21.60762443 22.13011087 -17.54832326 S 21.61198022 17.06942729 -16.90025046 C 21.87063375 19.60564511 -16.30065222 H 22.09957393 20.51463345 -15.74743719 C 22.07019407 18.33735815 -15.79501174 H 22.46525588 18.07015639 -14.81934756 24 Lattice="25.669851480000002 0.0 0.0 0.0 25.669851480000002 0.0 0.0 0.0 25.669851480000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-218.11358158 molecule_idx=1917 crystal_idx=1659 pbc="F F F" H 10.02241580 13.85476376 -12.27876012 H 10.14485702 12.50893396 -14.20996486 H 10.97657803 11.38208250 -11.90568456 C 11.01703611 13.91870891 -12.74121162 C 11.09864477 13.01972765 -14.02091149 H 11.22127731 14.97740200 -12.95218816 H 11.35763043 13.58847897 -14.92574888 H 12.01403584 13.59309562 -10.76093427 C 11.96587012 11.79911248 -12.14083398 C 12.09046338 13.30411939 -11.81398576 C 12.19429634 11.98916571 -13.65904923 H 12.18201021 11.08534495 -14.28418639 H 12.73648135 11.18912560 -11.64377611 C 13.49014424 13.63343787 -12.40285534 H 13.51398984 14.68450825 -12.73130835 C 13.57217521 12.69724421 -13.67707284 H 13.69291522 13.31054563 -14.58045233 O 14.40524060 14.03850270 -10.20605122 H 14.96837024 11.47330958 -14.60609815 C 14.59588659 13.57483164 -11.32425731 N 14.72410978 11.75491235 -13.65533055 H 14.47666777 10.90523235 -13.13842271 H 15.66006678 12.56784424 -12.57098058 O 15.79699615 13.06772893 -11.68809453 46 Lattice="45.245277 0.0 0.0 0.0 45.245277 0.0 0.0 0.0 45.245277" Properties=species:S:1:pos:R:3 dft_energy_ryd=-623.20772951 molecule_idx=1918 crystal_idx=1660 pbc="F F F" H 16.75726342 20.52383771 26.29184087 O 17.19819420 20.97105202 25.53837395 H 17.80005677 22.39314513 23.65984303 H 18.13599865 23.93702095 21.77805493 C 18.50474099 20.53533128 25.56112973 C 18.83989643 22.07431478 23.59423268 O 18.91225445 19.74149378 26.40460426 C 19.17950216 23.63000164 21.70230578 C 19.33765970 21.13013427 24.48018034 H 19.64521778 24.94276007 20.06367933 C 19.67346778 22.64655725 22.60076437 C 20.00795900 24.18909274 20.76160777 C 20.69325639 20.71215160 24.38286587 C 21.04749477 22.23685288 22.50860427 H 21.05525838 19.96767375 25.09137036 H 21.38329022 20.33828501 18.91888889 C 21.37946593 23.81015918 20.67045280 C 21.51937304 21.24705781 23.41990049 O 21.60868662 25.15172454 18.68748507 O 21.73609814 20.83968684 19.68585559 C 21.90344275 22.83529209 21.52547001 C 22.14095791 24.50983646 19.59123356 H 22.55550637 20.91916001 23.35683401 H 22.68587151 24.32226749 23.35692222 C 23.10051503 20.73141453 19.59104473 C 23.33782709 22.40607720 21.52547592 O 23.50530483 24.40163935 19.68588388 O 23.63268397 20.08967313 18.68757136 C 23.72200259 23.99436753 23.41990479 C 23.86181468 21.43124279 20.67044374 H 23.85806891 24.90304482 18.91890933 H 24.18618918 25.27370172 25.09136500 C 24.19376544 23.00453236 22.50862187 C 24.54819757 24.52927126 24.38282104 C 25.23329244 21.05224373 20.76162442 C 25.56777486 22.59479970 22.60078575 H 25.59608004 20.29860860 20.06372731 C 25.90379181 24.11127026 24.48011791 C 26.06171260 21.61136511 21.70235238 O 26.32916842 25.49979571 26.40464564 C 26.40144100 23.16702314 23.59421199 C 26.73674044 24.70593523 25.56106224 H 27.10522039 21.30438279 21.77807518 H 27.44126850 22.84814653 23.65980134 O 28.04327039 24.27027097 25.53838156 H 28.48415268 24.71750058 26.29186864 19 Lattice="30.83796576 0.0 0.0 0.0 30.83796576 0.0 0.0 0.0 30.83796576" Properties=species:S:1:pos:R:3 dft_energy_ryd=-252.28952218 molecule_idx=1919 crystal_idx=1661 pbc="F F F" O 11.76480731 16.47621113 -17.26519262 H 12.18592606 16.47192815 -14.80093830 C 12.81391078 16.02760712 -16.78619193 C 13.07204563 16.14143285 -15.34764472 O 13.31547872 14.78868481 -18.77228744 C 13.78769339 15.30976484 -17.75657507 H 14.12672335 16.05505315 -13.54444580 C 14.19825650 15.91464888 -14.62537210 C 15.24924325 15.28162047 -17.55492926 C 15.53241415 15.52713014 -15.04850397 H 15.78074094 15.08469322 -18.48969074 C 15.98366857 15.35010292 -16.41833322 N 16.33530050 15.36020139 -14.00064743 H 17.06029157 15.21725510 -16.52484296 O 17.60443227 14.96390932 -14.33665198 H 17.89042149 14.04297400 -12.47446130 C 18.38352152 14.77896025 -13.12358866 H 18.49567422 15.73691733 -12.59840257 H 19.35494173 14.40639683 -13.46679184 18 Lattice="23.85458964 0.0 0.0 0.0 23.85458964 0.0 0.0 0.0 23.85458964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-331.72952512 molecule_idx=1920 crystal_idx=1662 pbc="F F F" H 10.10599688 11.91521032 -11.03846808 O 9.99676901 10.06311862 -11.07649840 H 10.32673615 14.15451353 -12.50345465 H 10.65125342 14.51583668 -10.77872682 N 10.90882261 12.47711647 -11.33395889 O 10.95438574 8.38540700 -12.12579711 C 10.96670229 13.91428525 -11.63808038 N 10.96687482 9.55230800 -11.72013127 C 11.94073584 11.82839038 -11.92143599 C 12.08234664 10.41314286 -12.01149453 C 12.46255505 14.08934185 -11.97752040 H 12.63397244 14.82336361 -12.77327466 N 12.81321150 12.73309996 -12.42229509 H 13.04983564 14.37072693 -11.08725951 N 13.33556579 9.82692536 -12.40373954 O 13.55500012 8.62714348 -12.20612316 H 13.71745183 12.37796431 -12.74537756 O 14.20493959 10.60526089 -12.90951934 16 Lattice="30.723023519999998 0.0 0.0 0.0 30.723023519999998 0.0 0.0 0.0 30.723023519999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-401.1085253 molecule_idx=1921 crystal_idx=1663 pbc="F F F" S 12.92859659 15.55124613 -14.92429726 O 13.13167612 13.12179115 -15.86833526 C 13.70331576 13.91543449 -15.13306910 S 14.12284665 16.56133795 -13.59954712 H 14.67435917 11.26647415 -14.44155946 S 15.21358710 13.62285411 -14.25104375 S 15.22836755 17.28485325 -16.36346360 C 15.38026746 17.41483814 -14.60178156 C 15.47477020 11.91470030 -14.81599748 H 15.50051472 11.88213234 -15.91099620 O 16.24499076 18.03319186 -13.99552536 H 16.44169939 11.60769362 -14.39956352 H 16.70491789 18.35271262 -17.87701995 H 16.66524960 19.23627195 -16.30755383 C 16.70913158 18.25073758 -16.78512573 H 17.60683480 17.71485556 -16.45624610 12 Lattice="24.997714560000002 0.0 0.0 0.0 24.997714560000002 0.0 0.0 0.0 24.997714560000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-445.5944515 molecule_idx=1922 crystal_idx=1664 pbc="F F F" S 11.08309378 14.17088912 -12.63030804 H 11.83988065 13.44991328 -9.79154683 C 11.95047555 12.80825281 -11.90688997 C 12.11870884 12.71322975 -10.53981629 S 12.32488646 11.29628620 -14.32899020 C 12.45285416 11.63866454 -12.59688064 S 12.66103708 14.35437333 -15.52755484 S 12.54464973 15.22941761 -13.64861719 S 12.84990485 11.22488945 -10.08394959 C 12.98195359 10.71249123 -11.72019549 H 13.43953056 9.75882017 -11.96620478 S 13.69469544 12.58444317 -15.20071679 26 Lattice="33.01588836 0.0 0.0 0.0 33.01588836 0.0 0.0 0.0 33.01588836" Properties=species:S:1:pos:R:3 dft_energy_ryd=-503.01521755 molecule_idx=1923 crystal_idx=1665 pbc="F F F" H 13.39893721 18.32431671 -15.89960018 H 13.78623383 19.26017183 -18.15913526 C 14.32196670 18.89768749 -16.06160460 H 14.22358603 19.89676508 -15.61133603 C 14.65683704 18.97988857 -17.54876077 H 15.08662925 13.36288692 -14.00516718 S 15.17921589 17.31884487 -18.07678048 S 15.11155627 14.77453648 -15.93385917 H 15.35226799 15.08142267 -13.54238114 H 15.48175904 19.68407450 -17.73304320 C 15.62668578 14.28892222 -14.25168449 S 15.71538333 18.05971165 -15.21091480 C 16.38840211 17.18038689 -16.70039412 C 16.66456986 15.68013415 -16.38318494 C 17.13584072 14.08208400 -14.28018283 S 17.24534086 14.75524559 -17.86989409 H 17.40567902 13.21767410 -14.90304868 H 17.55814555 13.95844772 -13.27189018 H 17.72238113 17.31360497 -19.32919224 S 17.86360192 15.59743389 -14.98118411 S 17.95010409 18.09357977 -17.06724627 C 18.49427642 17.18247759 -18.55546408 C 18.75445952 15.70344673 -18.28250621 H 19.15982522 15.20546406 -19.17684242 H 19.41591538 17.69091177 -18.87897833 H 19.47010496 15.57958476 -17.45542942 17 Lattice="26.33976576 0.0 0.0 0.0 26.33976576 0.0 0.0 0.0 26.33976576" Properties=species:S:1:pos:R:3 dft_energy_ryd=-230.63560194 molecule_idx=1924 crystal_idx=1666 pbc="F F F" S 10.80808788 13.00327091 -12.83320730 H 11.62010882 13.85312961 -15.39000455 H 12.00271662 12.88268067 -16.86349021 H 12.27847332 14.44689245 -10.56261898 C 12.47351395 12.93195818 -12.87566219 H 12.36980071 12.74259023 -10.06722138 C 12.40750442 13.32371546 -15.94573934 O 12.86845880 12.17611623 -15.16395372 C 12.93904309 13.57088622 -10.51205102 N 13.31322650 12.60296208 -13.93326443 N 13.37247162 13.20828887 -11.85340024 H 13.26113211 13.98179003 -16.16988011 H 13.82693439 13.79402080 -9.90852077 C 14.65580978 12.66460779 -13.58852568 C 14.68639677 13.04091724 -12.27775945 H 15.44123644 12.42058725 -14.29067666 H 15.52496950 13.20547066 -11.61390876 23 Lattice="25.347780359999998 0.0 0.0 0.0 25.347780359999998 0.0 0.0 0.0 25.347780359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-220.33258848 molecule_idx=1925 crystal_idx=1667 pbc="F F F" O 9.92327084 13.78985278 -13.96566085 O 10.56850182 13.93805634 -10.76701984 H 10.86289719 11.27566646 -13.57437898 C 11.08970699 13.41450970 -13.88984081 H 11.18143836 11.33559600 -11.28811889 C 11.58330026 12.06302693 -13.32553268 C 11.64741607 13.43396542 -11.07059262 C 11.84633120 12.06501251 -11.76542840 H 12.27519601 15.16933237 -14.70406216 C 12.29546357 14.12901007 -14.38473448 H 12.91992901 11.23363970 -14.87417192 C 12.97875681 11.87788170 -13.98121350 C 12.99604069 13.99358452 -10.81297095 H 13.14896038 14.99858461 -10.42461369 C 13.33808005 13.27995554 -14.42853255 C 13.35899094 11.75953777 -11.57245340 H 13.52547255 11.01129180 -10.78019497 H 13.78991329 10.15072164 -12.96134940 C 13.89637843 11.24401885 -12.92152373 C 13.93575011 13.07884171 -11.10877418 H 14.33957292 13.52460947 -14.78646349 H 14.95993948 11.48163825 -13.07570381 H 15.01277553 13.22574829 -11.01074708 18 Lattice="28.12602744 0.0 0.0 0.0 28.12602744 0.0 0.0 0.0 28.12602744" Properties=species:S:1:pos:R:3 dft_energy_ryd=-217.44682786 molecule_idx=1926 crystal_idx=1668 pbc="F F F" H 12.26074929 13.55495173 -15.31368939 H 12.30875263 14.60052916 -12.76171352 H 12.59560725 12.42091215 -17.30149762 H 13.04438814 16.32373787 -11.11083528 N 13.21997132 13.27531211 -15.49372395 N 13.28343871 14.82837469 -12.58417101 H 13.41164848 14.69097831 -10.46393431 C 13.53073956 12.73318322 -16.82362182 C 13.62214663 15.40352429 -11.27694709 H 14.03154434 13.48279337 -17.45322294 H 14.19633921 11.86670568 -16.72602965 C 14.19919232 13.72334589 -14.67996965 C 14.22582977 14.37502027 -13.43371874 H 14.69386579 15.63706536 -11.27381736 C 15.68877914 13.67609540 -14.77174298 C 15.71826798 14.40719423 -13.40424728 O 16.49248183 13.23647652 -15.59074670 O 16.55556199 14.84310397 -12.61567488 11 Lattice="18.703621440000003 0.0 0.0 0.0 18.703621440000003 0.0 0.0 0.0 18.703621440000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-175.24841004 molecule_idx=1927 crystal_idx=1669 pbc="F F F" O 7.70822210 9.36664793 -7.31565982 O 8.10307592 8.32285848 -9.31107141 C 8.40541350 9.25784209 -8.29551286 O 8.95941459 7.69878673 -11.33702134 C 9.03427554 8.41766171 -10.36939828 H 9.48494615 11.08664870 -8.59142858 C 9.67600499 10.00874876 -8.66064950 H 9.93819105 10.29024069 -10.83769561 C 10.03922974 9.51685738 -10.06427311 H 10.43758862 9.76739259 -7.90682558 H 11.05280680 9.10548391 -10.14963280 30 Lattice="38.65705452 0.0 0.0 0.0 38.65705452 0.0 0.0 0.0 38.65705452" Properties=species:S:1:pos:R:3 dft_energy_ryd=-361.64387749 molecule_idx=1928 crystal_idx=1670 pbc="F F F" H 15.81570409 16.07176618 -20.97439299 H 15.96292306 14.52164686 -19.03005409 C 16.35113991 16.37319153 -20.07358221 C 16.43515319 15.50274759 -18.98088979 H 16.88147965 18.28738693 -20.87824380 C 16.95376847 17.63115867 -20.01223194 C 17.12455223 15.89329180 -17.82500051 H 17.18856119 15.21446060 -16.97363182 H 17.29951736 20.27194636 -20.44538699 O 17.45793186 22.50984688 -19.28212933 C 17.64751837 18.03407426 -18.85534688 C 17.72594582 17.14930350 -17.76265988 H 18.26396869 17.47447083 -16.87266899 C 18.25894353 20.32977211 -19.91982857 C 18.30094891 19.37294112 -18.71626546 C 18.43680019 21.78822322 -19.50114020 O 18.90141120 19.70744718 -17.69013456 S 19.53330205 19.77142953 -21.12049093 N 19.72691841 22.25045264 -19.35643330 H 19.78632669 23.18381231 -18.95132655 C 20.92916464 21.54732717 -19.53474435 C 20.97284287 20.35575231 -20.29100838 H 22.07490917 22.97299605 -18.39180451 C 22.11394172 22.05507318 -18.98072046 C 22.19377483 19.68399198 -20.45632944 H 22.21615148 18.75065354 -21.01983555 C 23.32836238 21.39818009 -19.18004620 C 23.36984742 20.20896208 -19.91716751 H 24.24098908 21.80821408 -18.74767302 H 24.31377913 19.68605710 -20.06540940 15 Lattice="25.79474268 0.0 0.0 0.0 25.79474268 0.0 0.0 0.0 25.79474268" Properties=species:S:1:pos:R:3 dft_energy_ryd=-257.7934615 molecule_idx=1929 crystal_idx=1671 pbc="F F F" H 10.98574913 13.41455750 -15.22612451 N 11.77143426 11.98242013 -13.90274485 C 11.65033178 13.19501907 -14.39262365 N 12.34484447 15.56232395 -14.33114085 N 12.36675707 14.25944071 -13.88147170 H 12.61085000 9.80146006 -12.36739700 C 12.64629222 11.88105945 -12.86684940 N 12.97865799 10.73017618 -12.18216287 N 13.18135942 16.20588739 -13.56465443 C 13.26569919 14.19158497 -12.81467882 C 13.41178464 12.89587393 -12.25467610 N 13.76975690 15.41435238 -12.62003521 C 13.89625002 11.09424967 -11.21764456 N 14.18137952 12.39058648 -11.22854532 H 14.32435358 10.36650828 -10.53475092 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1930 crystal_idx=1671 pbc="F F F" H 4.36555799 4.80502436 -5.43762411 O 5.03768442 5.39240950 -5.04907852 H 5.59675759 4.80256616 -4.51329740 38 Lattice="33.747877800000005 0.0 0.0 0.0 33.747877800000005 0.0 0.0 0.0 33.747877800000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-356.64942478 molecule_idx=1931 crystal_idx=1672 pbc="F F F" H 13.45833924 17.86825925 -17.42741096 H 13.98060566 15.81913466 -15.67860330 H 14.25742884 20.05446822 -17.02664249 C 14.55231749 17.99076712 -17.54450217 H 14.76992704 18.06999402 -18.61927110 H 14.94146120 19.10608856 -15.71430736 C 14.99631352 19.26828818 -16.80421852 C 15.01113613 16.21643139 -15.76459983 N 15.24058037 16.79955102 -17.07855586 H 15.16398033 16.94478759 -14.95596587 H 15.71582891 14.21367429 -15.16036604 C 15.74912902 15.83483708 -17.94770848 O 15.80547846 15.90004393 -19.17734787 C 16.05494901 15.08236161 -15.74295745 N 16.19362001 14.75881938 -17.16030267 H 16.41183399 20.01157373 -18.28137426 C 16.37940732 19.83956275 -17.19615379 H 16.51866731 20.81153088 -16.69682639 H 16.86648486 18.10793153 -15.07626521 H 17.00845743 15.44296001 -15.32140034 H 17.20473957 12.93336480 -17.29003883 H 17.24023308 13.96444329 -18.73790200 C 17.32478594 13.97036648 -17.64155827 N 17.53151602 18.99623273 -16.89255325 O 17.76343396 18.09406407 -19.04850665 C 17.78185933 18.51977095 -15.53529257 C 17.90983474 18.01961324 -17.82701769 H 18.16637426 19.32395193 -14.89155111 N 18.47531627 16.96114389 -17.11356041 H 18.73618864 16.59204307 -15.02992501 C 18.72658034 14.47660116 -17.22850343 H 18.83131724 14.46664482 -16.13074458 C 18.81918509 17.40252628 -15.76790629 H 18.88184112 15.93785373 -18.84295392 C 19.14269625 15.85448755 -17.77822978 H 19.44953940 13.73580400 -17.60477651 H 19.85301045 17.79999758 -15.73339363 H 20.24027271 15.96469584 -17.68547670 18 Lattice="26.59690404 0.0 0.0 0.0 26.59690404 0.0 0.0 0.0 26.59690404" Properties=species:S:1:pos:R:3 dft_energy_ryd=-320.58446815 molecule_idx=1932 crystal_idx=1673 pbc="F F F" S 10.30631238 12.12913784 -14.00454665 S 10.44693420 14.71986063 -12.36828567 C 11.11779137 13.29532611 -13.16445815 C 12.00883358 15.28128689 -11.83115771 H 12.12332192 16.20303343 -11.27110219 N 12.48215823 13.36735014 -12.93415885 C 13.00605981 14.44841999 -12.22404910 O 13.29560368 12.30214751 -13.29983293 H 13.60992237 10.36650971 -15.19574458 O 13.66611724 13.40595057 -15.30739321 C 13.77712471 12.40252554 -14.64346506 C 14.41242001 11.09163965 -14.99736435 C 14.47988612 14.57480661 -12.04214193 H 14.70192454 15.46575310 -11.44378095 H 14.89710658 13.68969082 -11.54054370 H 14.97359349 14.67220181 -13.02068654 H 15.00806382 10.70883928 -14.15858286 H 15.02756664 11.21626108 -15.89344637 18 Lattice="26.59690404 0.0 0.0 0.0 26.59690404 0.0 0.0 0.0 26.59690404" Properties=species:S:1:pos:R:3 dft_energy_ryd=-320.58446815 molecule_idx=1933 crystal_idx=1673 pbc="F F F" S 10.30631238 14.46427779 -14.00454665 S 10.44693420 11.87355500 -12.36828567 C 11.11779137 13.29808952 -13.16445815 C 12.00883358 11.31212874 -11.83115771 H 12.12332192 10.39038220 -11.27110219 N 12.48215823 13.22606549 -12.93415885 C 13.00605981 12.14499564 -12.22404910 O 13.29560368 14.29126812 -13.29983293 H 13.60992237 16.22690592 -15.19574458 O 13.66611724 13.18746506 -15.30739321 C 13.77712471 14.19089009 -14.64346506 C 14.41242001 15.50177598 -14.99736435 C 14.47988612 12.01860902 -12.04214193 H 14.70192454 11.12766253 -11.44378095 H 14.89710658 12.90372481 -11.54054370 H 14.97359349 11.92121382 -13.02068654 H 15.00806382 15.88457635 -14.15858286 H 15.02756664 15.37715455 -15.89344637 22 Lattice="39.75715548 0.0 0.0 0.0 39.75715548 0.0 0.0 0.0 39.75715548" Properties=species:S:1:pos:R:3 dft_energy_ryd=-262.83943422 molecule_idx=1934 crystal_idx=1674 pbc="F F F" H 14.94217400 16.58722613 -19.52302165 C 15.92341144 16.87144097 -19.88363000 O 16.47530342 16.01575498 -20.82846336 H 16.61155202 18.72704664 -18.93056903 C 16.76698573 17.90321886 -19.61816777 C 17.69906630 16.54039528 -21.15286623 C 17.93639529 17.69561970 -20.44087704 H 18.28258905 15.98781320 -21.88090577 C 19.12787837 18.50364487 -20.51942075 N 19.26838599 19.55749143 -19.76868519 H 19.92003988 18.21104175 -21.22535015 H 19.83371521 21.54269980 -18.52840073 N 20.48538016 20.19628787 -19.98503750 C 20.62587799 21.25006518 -19.23435322 H 21.47115729 23.76595468 -17.87284803 C 21.81736698 22.05815707 -19.31286145 C 22.05468927 23.21334491 -18.60090983 C 22.98675835 21.85051674 -20.13559473 H 23.14220467 21.02671854 -20.82317330 O 23.27844091 23.73800208 -18.92529806 C 23.83035492 22.88232866 -19.87012968 H 24.81157556 23.16653347 -20.23073934 42 Lattice="42.638808239999996 0.0 0.0 0.0 42.638808239999996 0.0 0.0 0.0 42.638808239999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-280.49793965 molecule_idx=1935 crystal_idx=1675 pbc="F F F" H 16.94540490 22.81228540 -23.00481005 H 17.58628396 23.12643890 -21.37466176 C 17.86847594 22.89622715 -22.41348691 H 18.03582657 20.75376017 -22.16723063 H 18.24037784 21.17346619 -24.57315448 H 18.46438467 23.73449180 -22.80269591 C 18.67665980 21.60339649 -22.49757006 C 19.12641158 21.30720614 -23.93151046 H 19.41003966 19.19034447 -23.66066121 H 19.69575088 22.17240471 -24.31209510 H 19.53319981 21.84664499 -20.67432078 H 19.73201434 19.67617182 -26.09671984 N 19.87384553 21.70801266 -21.63222630 C 20.02008218 20.05573637 -23.97883365 H 20.07702251 19.59633918 -21.31829553 C 20.55990077 19.79172039 -25.38238617 C 20.68178359 20.45652658 -21.67183669 H 20.94918877 21.61385775 -19.24579048 N 21.13288450 20.14249708 -23.01767655 H 21.17711597 18.88313131 -25.39731830 H 21.18001126 20.63836443 -25.71728437 H 21.41257989 20.16166383 -16.71730013 N 21.44609800 20.71874577 -19.33815225 H 21.56473755 21.92886707 -16.90135357 H 21.80652538 20.86170211 -23.30530365 C 21.89438379 20.57865507 -20.73856869 C 22.10290312 20.97137048 -16.99036608 H 22.31034633 22.51010286 -21.24987677 H 22.43964203 19.62267617 -20.79292384 C 22.60409747 20.78391603 -18.41930091 N 22.81961128 21.61913789 -21.21312488 H 22.94075839 20.98750764 -16.27935336 H 23.11937494 22.86681509 -18.69158166 H 23.11109253 19.80600435 -18.49865860 C 23.59928161 21.88209159 -18.84159724 C 23.99488424 21.73943562 -20.32697846 H 24.32419510 23.84572188 -20.71275767 H 24.49933968 21.85287367 -18.20464373 H 24.55453501 20.79235666 -20.43510113 C 24.87553134 22.89544584 -20.79461969 H 25.17284566 22.75750385 -21.84312089 H 25.77834221 22.97615335 -20.17252257 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1936 crystal_idx=1675 pbc="F F F" O 4.64186093 4.98901518 -5.17155104 H 5.17217771 5.77444218 -4.94927211 H 5.18596136 4.23654263 -4.87917686 24 Lattice="33.129507600000004 0.0 0.0 0.0 33.129507600000004 0.0 0.0 0.0 33.129507600000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-211.61561731 molecule_idx=1937 crystal_idx=1676 pbc="F F F" H 14.29494950 19.38305723 -18.66921153 H 14.82521248 20.42907886 -17.31512925 C 15.14787356 19.66440611 -18.03423836 H 15.29097338 19.20690595 -15.34185833 C 15.70679683 18.37971996 -15.91920988 C 15.69831822 18.44481801 -17.33714549 H 15.75095724 16.28936160 -13.41500200 H 15.79929948 18.06809398 -13.31494594 H 15.91429403 20.09116820 -18.69722230 N 16.16158726 17.46659356 -18.11778681 C 16.24305588 17.27919620 -15.27151887 C 16.27481853 17.19017802 -13.76896407 C 16.68052103 16.35772381 -17.51204307 C 16.76180199 16.23143655 -16.07956920 N 17.11014450 15.37033248 -18.34984864 H 17.30918627 17.12730562 -13.39821178 C 17.35131010 15.04861131 -15.55400061 H 17.44468235 14.92537284 -14.47406973 C 17.64077959 14.27208098 -17.81476217 C 17.79797524 14.06940149 -16.40549986 H 17.76552656 13.40769651 -19.65138034 N 18.09264820 13.30569395 -18.69457132 H 18.19822977 12.35711389 -18.35249830 H 18.25908697 13.15468188 -16.03134094 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1938 crystal_idx=1676 pbc="F F F" H 4.81226044 4.80569051 -4.25230710 O 4.98113909 4.65696511 -5.19946265 H 5.20660047 5.53734440 -5.54823027 38 Lattice="18.69975828 0.0 0.0 0.0 18.69975828 0.0 0.0 0.0 18.69975828" Properties=species:S:1:pos:R:3 dft_energy_ryd=-290.27552595 molecule_idx=1939 crystal_idx=1677 pbc="F F F" H 5.05809129 9.45846312 -7.21885858 H 5.61458375 8.17278882 -8.32070924 C 5.89397620 8.78415968 -7.44794118 H 6.04424966 8.09368092 -6.60528446 H 6.30522741 11.42303924 -7.31902468 H 6.68096523 8.56936320 -11.94144234 H 6.68796790 7.52738299 -10.49254751 C 7.16059589 9.56068184 -7.70720479 C 7.22350253 10.90034798 -7.60560700 C 7.32119407 8.11016360 -11.17512191 H 7.34274671 9.90068673 -9.98029872 H 8.01265869 7.42315596 -11.68556254 C 8.07663744 9.21414838 -10.41785500 H 8.27270352 12.52005230 -8.57153974 C 8.37550172 8.72459621 -7.98412311 H 8.38630198 10.47493830 -12.13811299 C 8.44485878 11.74807301 -7.80376199 H 8.69756044 12.28366551 -6.87390106 N 8.82700632 8.64448855 -9.26545256 C 8.99615767 10.00792521 -11.35181616 S 9.06986340 7.94607072 -6.67358884 H 9.31806335 11.15327947 -8.10185207 H 9.53673206 10.79194853 -10.80577692 H 9.73599618 9.35508342 -11.83621139 H 9.80124660 7.31526699 -10.55530924 C 9.99274477 7.80483144 -9.59091837 H 10.05003196 7.03207476 -8.80657276 H 10.98452574 9.68850783 -7.85381693 C 11.30666875 8.55434809 -9.66077405 C 11.67024854 9.48667408 -8.67686314 H 11.92171556 7.56338265 -11.47813131 C 12.20252125 8.28208551 -10.70394889 C 12.91147558 10.12836286 -8.73712319 H 13.18657395 10.84360770 -7.96055278 C 13.44446931 8.92108334 -10.76390368 C 13.80554848 9.84620772 -9.77746388 H 14.13348950 8.69785092 -11.57923580 H 14.78592286 10.32785741 -9.81211630 38 Lattice="18.69975828 0.0 0.0 0.0 18.69975828 0.0 0.0 0.0 18.69975828" Properties=species:S:1:pos:R:3 dft_energy_ryd=-290.27552595 molecule_idx=1940 crystal_idx=1677 pbc="F F F" H 5.05809129 9.24050135 -7.21885858 H 5.61458375 10.52617565 -8.32070924 C 5.89397620 9.91480479 -7.44794118 H 6.04424966 10.60528355 -6.60528446 H 6.30522741 7.27592523 -7.31902468 H 6.68096523 10.12960127 -11.94144234 H 6.68796790 11.17158148 -10.49254751 C 7.16059589 9.13828263 -7.70720479 C 7.22350253 7.79861649 -7.60560700 C 7.32119407 10.58880087 -11.17512191 H 7.34274671 8.79827774 -9.98029872 H 8.01265869 11.27580851 -11.68556254 C 8.07663744 9.48481609 -10.41785500 H 8.27270352 6.17891217 -8.57153974 H 8.38630198 8.22402617 -12.13811299 C 8.37550172 9.97436826 -7.98412311 C 8.44485878 6.95089146 -7.80376199 H 8.69756044 6.41529896 -6.87390106 N 8.82700632 10.05447592 -9.26545256 C 8.99615767 8.69103926 -11.35181616 S 9.06986340 10.75289375 -6.67358884 H 9.31806335 7.54568500 -8.10185207 H 9.53673206 7.90701594 -10.80577692 H 9.73599618 9.34388105 -11.83621139 H 9.80124660 11.38369748 -10.55530924 C 9.99274477 10.89413303 -9.59091837 H 10.05003196 11.66688971 -8.80657276 H 10.98452574 9.01045664 -7.85381693 C 11.30666875 10.14461638 -9.66077405 C 11.67024854 9.21229039 -8.67686314 H 11.92171556 11.13558182 -11.47813131 C 12.20252125 10.41687896 -10.70394889 C 12.91147558 8.57060161 -8.73712319 H 13.18657395 7.85535677 -7.96055278 C 13.44446931 9.77788113 -10.76390368 C 13.80554848 8.85275675 -9.77746388 H 14.13348950 10.00111355 -11.57923580 H 14.78592286 8.37110706 -9.81211630 26 Lattice="39.66189948 0.0 0.0 0.0 39.66189948 0.0 0.0 0.0 39.66189948" Properties=species:S:1:pos:R:3 dft_energy_ryd=-207.26033716 molecule_idx=1941 crystal_idx=1678 pbc="F F F" H 15.03025898 22.44391038 -21.34518141 H 15.74554167 22.01664362 -22.92125268 C 15.95094263 22.48043950 -21.94905717 H 16.20789955 23.54007722 -22.09425974 C 17.06323371 21.74634502 -21.25319715 N 17.40208114 20.53660907 -21.75479143 H 17.42872369 23.25518873 -19.73421338 C 17.71307876 22.27705652 -20.12593195 N 18.37908901 19.82334190 -21.19233873 C 18.72164245 21.53607299 -19.53968682 C 19.05008988 20.28821034 -20.10773543 H 19.25038865 21.91692355 -18.66768090 H 19.81344777 17.88797875 -21.06053746 C 20.14985518 19.43260401 -19.59788014 C 20.44083458 18.20581862 -20.22980786 H 20.76789743 20.75767859 -17.98820326 C 20.96101169 19.82520367 -18.51738030 C 21.51810376 17.42904165 -19.81466511 H 21.72989732 16.48824963 -20.32713000 C 22.04126930 19.04014012 -18.10610907 C 22.35106997 17.83784197 -18.75791922 H 22.66425020 19.37339606 -17.27306142 H 23.27774525 15.98076007 -18.13175483 C 23.55565149 17.01850458 -18.36963445 H 24.06946191 17.44899148 -17.50025281 H 24.27689787 16.97333562 -19.20070085 22 Lattice="25.10244324 0.0 0.0 0.0 25.10244324 0.0 0.0 0.0 25.10244324" Properties=species:S:1:pos:R:3 dft_energy_ryd=-271.50558874 molecule_idx=1942 crystal_idx=1679 pbc="F F F" H 9.56192417 12.42874476 -13.74927881 H 9.64002264 13.52900833 -12.32736200 H 10.18718248 11.18568049 -11.58202350 C 10.19214107 13.13726187 -13.19538597 H 10.47256691 13.96575385 -13.85389826 C 11.13661733 11.11774586 -12.13362077 H 11.05380291 10.31538903 -12.88314518 N 11.39512047 12.42501799 -12.74998982 H 11.93264588 10.87348512 -11.42280252 S 12.03884692 15.24581323 -11.09393241 C 12.55072089 13.09808930 -12.55073523 C 12.55218862 14.59213801 -12.55220087 S 13.06680601 15.24194649 -14.01173048 H 13.16477617 10.87031586 -13.67471053 N 13.70493981 12.42320577 -12.35022116 H 14.04203759 10.31311710 -12.21315183 C 13.96114127 11.11429491 -12.96412099 H 14.62998420 13.96360928 -11.24805032 C 14.90913126 13.13409457 -11.90584733 H 14.91085304 11.17927995 -13.51556218 H 15.46161027 13.52424177 -12.77433843 H 15.53839598 12.42522241 -11.35134739 15 Lattice="22.61446236 0.0 0.0 0.0 22.61446236 0.0 0.0 0.0 22.61446236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-255.24228835 molecule_idx=1943 crystal_idx=1680 pbc="F F F" O 9.42612496 10.79495209 -13.43887457 O 9.85976658 11.33646377 -9.67512225 H 9.55351758 10.50871191 -9.26223385 C 10.19518132 11.07333412 -12.54442107 O 10.55745772 12.38521007 -12.23111633 H 10.59255821 9.15667243 -11.48715627 C 10.97968914 10.17409438 -11.58904085 C 11.09407461 11.06827143 -10.34348137 H 11.49731201 13.25857421 -10.58971012 C 11.53241299 12.31215502 -11.13996457 H 11.87745855 10.72270188 -9.64985780 S 12.71458466 10.17659128 -12.23310949 C 12.89551975 11.96346920 -11.74608542 H 13.09802026 12.57304590 -12.63484852 H 13.70611181 12.07554245 -11.01476762 18 Lattice="29.875562640000002 0.0 0.0 0.0 29.875562640000002 0.0 0.0 0.0 29.875562640000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-320.781779 molecule_idx=1944 crystal_idx=1681 pbc="F F F" N 13.76919344 14.39559163 -16.41331595 S 14.02396271 16.97940086 -15.48069024 H 14.02322054 12.62693986 -17.60999245 C 14.23210822 15.63874038 -16.57695961 C 14.24277308 13.68341769 -17.49005217 H 14.32485722 14.29765590 -10.63312628 H 14.42487947 16.57547705 -11.81150229 C 14.86638222 14.49128108 -11.55229347 N 14.89055063 15.73414508 -12.13736050 N 14.98107471 15.73418138 -17.73454786 C 15.00543125 14.49124507 -18.31929647 H 15.44670000 16.57547722 -18.06028095 H 15.54680694 14.29764664 -19.23878055 C 15.62917684 13.68358430 -12.38161347 C 15.63945114 15.63865250 -13.29486104 H 15.84851182 12.62696046 -12.26160349 S 15.84798131 16.97952747 -14.39076867 N 16.10245757 14.39559437 -13.45847347 18 Lattice="29.875562640000002 0.0 0.0 0.0 29.875562640000002 0.0 0.0 0.0 29.875562640000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-320.781779 molecule_idx=1945 crystal_idx=1681 pbc="F F F" N 13.76926678 15.47612996 -16.41325086 S 14.02374304 12.89219686 -15.48095566 H 14.02321253 17.24476387 -17.61012084 C 14.23227321 14.23307183 -16.57686329 C 14.24254751 16.18814003 -17.49011086 H 14.32491741 15.57407769 -10.63294378 H 14.42502435 13.29624711 -11.81144338 C 14.86629310 15.38047926 -11.55242786 N 14.89064964 14.13754295 -12.13717647 N 14.98117372 14.13757925 -17.73436383 C 15.00534213 15.38044325 -18.31943086 H 15.44684488 13.29624728 -18.06022204 H 15.54686713 15.57406843 -19.23859805 C 15.62895127 16.18830664 -12.38167216 C 15.63961613 14.23298395 -13.29476472 H 15.84850381 17.24478447 -12.26173188 S 15.84776164 12.89232347 -14.39103409 N 16.10253091 15.47613270 -13.45840838 37 Lattice="47.40213744 0.0 0.0 0.0 47.40213744 0.0 0.0 0.0 47.40213744" Properties=species:S:1:pos:R:3 dft_energy_ryd=-386.76982654 molecule_idx=1946 crystal_idx=1682 pbc="F F F" H 21.34223294 24.58041074 19.19189508 H 21.52912799 22.24970556 18.64129644 H 21.98378964 25.47835699 16.90329270 C 22.36677195 24.20376787 19.35736739 C 22.46649773 22.68986623 19.00450564 N 22.66835624 24.27015488 20.79965725 H 23.07717612 24.10547651 16.62288399 C 23.00783122 25.10940140 17.06794450 H 23.03259758 24.69450206 28.67144317 C 22.91216791 23.06672117 21.18831081 O 22.80418254 22.03441845 20.27243188 H 23.27755925 22.47347631 18.29179688 H 23.29731200 20.50654596 22.42378615 C 23.34301121 25.08005452 18.56240298 C 23.32044106 22.67715116 22.52452441 H 23.31126386 26.09371421 18.98625314 C 23.48519009 21.39352727 23.02411738 H 23.69917504 25.76193104 16.51800334 S 23.69776678 23.88909419 23.69811389 H 23.69691057 25.76215769 30.87781694 C 23.91079885 21.39357846 24.37167071 H 24.08508190 26.09364812 28.40955007 C 24.07523188 22.67701047 24.87157518 C 24.05306557 25.07997934 28.83349523 H 24.09874566 20.50646103 24.97199200 H 24.11872917 22.47337782 29.10465067 O 24.59108319 22.03431472 27.12379807 C 24.48346604 23.06653855 26.20777738 H 24.36349337 24.69437666 18.72435823 C 24.38817120 25.10944770 30.32796648 H 24.31860290 24.10554668 30.77310393 N 24.72791336 24.26994555 26.59634531 C 24.92939470 22.68969065 28.39159709 C 25.02935489 24.20357999 28.03867110 H 25.41225666 25.47819061 30.49265592 H 25.86696419 22.24935641 28.75428345 H 26.05384297 24.58008127 28.20422371 64 Lattice="43.1660502 0.0 0.0 0.0 43.1660502 0.0 0.0 0.0 43.1660502" Properties=species:S:1:pos:R:3 dft_energy_ryd=-382.14848812 molecule_idx=1947 crystal_idx=1683 pbc="F F F" H 18.77676803 23.53329729 -20.40213072 H 18.78677711 19.61453643 -22.75076311 H 18.79057577 25.06425807 -22.48500017 H 18.83308814 18.06906657 -20.67371492 H 18.87699672 21.58058992 -21.58395832 H 19.10084036 19.78236294 -19.09440926 H 19.06664035 23.37622706 -24.08940839 H 19.69701029 25.87348357 -20.24909691 H 19.73082657 17.28399409 -22.91912059 C 19.85242259 23.71457694 -20.24705671 C 19.85207637 25.31793108 -22.32864267 C 19.86306321 19.44459290 -22.91413495 C 19.89697569 17.83190697 -20.83882513 H 19.95639946 26.39483705 -22.54333702 C 19.97036292 21.58135248 -21.58198141 H 20.00870220 23.76157186 -19.15547576 H 20.01898407 16.75568228 -20.63062729 H 20.01218029 19.40428726 -24.00712310 C 20.18234911 19.63479766 -19.07668145 C 20.14822028 23.52436951 -24.09948279 C 20.21518508 25.10003963 -20.83827658 C 20.24522740 18.06089602 -22.33115681 H 20.52780497 21.32494669 -17.77965488 H 20.50376636 21.83757839 -25.39854929 C 20.63366128 22.56842151 -20.84734018 C 20.63774996 20.59485177 -22.31344297 C 20.70637839 24.52350400 -23.29467698 C 20.74618597 18.63257270 -19.87354421 C 20.98694663 20.50421981 -18.33559708 C 20.95848806 22.65712754 -24.83723907 H 21.29437053 25.27439781 -20.70989203 H 21.32500663 17.89850389 -22.46872902 C 22.03423198 22.46323546 -20.71862325 C 22.03839793 20.70160681 -22.43632678 C 22.09855323 24.70834205 -23.34785271 C 22.13805167 18.44882557 -19.80986917 H 22.14798906 23.76259138 -18.99898007 H 22.16011835 19.39529256 -24.15050302 C 22.38148037 20.39820049 -18.37011577 C 22.35259874 22.76351063 -24.79166254 H 22.55579262 25.50846244 -22.76059892 H 22.59983619 17.64606539 -20.39012319 H 22.66481211 22.09637641 -17.08611626 H 22.64705119 21.06209053 -26.06914008 C 22.69989232 21.58252026 -21.57603487 C 22.83227677 23.25888046 -19.69892262 C 22.84095683 19.90938933 -23.45478472 C 22.94304983 19.31687790 -19.06978062 C 22.90845437 23.84290908 -24.08476323 C 23.25255845 21.49179911 -17.79601437 C 23.23155206 21.67536633 -25.36415296 H 23.38890499 24.06287078 -20.21258754 H 23.40872532 19.11428302 -22.93951915 H 23.79265953 21.58218190 -21.57405005 C 23.85114400 22.42507325 -18.88065460 C 23.84622183 20.75287470 -24.27942102 H 24.02858549 19.18981847 -19.08059977 H 23.99389933 23.96906071 -24.06441992 H 24.09032143 21.05175612 -17.23007722 H 24.06203698 22.12198312 -25.93567087 H 24.46425685 21.81681273 -19.56373958 H 24.45433612 21.37021478 -23.59987236 H 24.54149653 23.12247452 -18.38020284 H 24.54300362 20.06274885 -24.78102696 64 Lattice="43.1660502 0.0 0.0 0.0 43.1660502 0.0 0.0 0.0 43.1660502" Properties=species:S:1:pos:R:3 dft_energy_ryd=-382.14848812 molecule_idx=1948 crystal_idx=1683 pbc="F F F" H 18.77676803 23.53329729 -22.76022168 H 18.79057577 25.06425807 -20.67735223 H 18.78677711 19.61453643 -20.41158929 H 18.83308814 18.06906657 -22.48863748 H 18.87699672 21.58058992 -21.57839408 H 19.06664035 23.37622706 -19.07294401 H 19.10084036 19.78236294 -24.06794314 H 19.69701029 25.87348357 -22.91325549 H 19.73082657 17.28399409 -20.24323181 C 19.85207637 25.31793108 -20.83370973 C 19.85242259 23.71457694 -22.91529569 C 19.86306321 19.44459290 -20.24821745 C 19.89697569 17.83190697 -22.32352727 H 19.95639946 26.39483705 -20.61901538 C 19.97036292 21.58135248 -21.58037099 H 20.00870220 23.76157186 -24.00687664 H 20.01218029 19.40428726 -19.15522930 H 20.01898407 16.75568228 -22.53172511 C 20.14822028 23.52436951 -19.06286961 C 20.18234911 19.63479766 -24.08567095 C 20.21518508 25.10003963 -22.32407582 C 20.24522740 18.06089602 -20.83119559 H 20.50376636 21.83757839 -17.76380311 H 20.52780497 21.32494669 -25.38269752 C 20.63366128 22.56842151 -22.31501222 C 20.63774996 20.59485177 -20.84890943 C 20.70637839 24.52350400 -19.86767542 C 20.74618597 18.63257270 -23.28880819 C 20.95848806 22.65712754 -18.32511333 C 20.98694663 20.50421981 -24.82675532 H 21.29437053 25.27439781 -22.45246037 H 21.32500663 17.89850389 -20.69362338 C 22.03423198 22.46323546 -22.44372915 C 22.03839793 20.70160681 -20.72602562 C 22.09855323 24.70834205 -19.81449969 C 22.13805167 18.44882557 -23.35248323 H 22.14798906 23.76259138 -24.16337233 H 22.16011835 19.39529256 -19.01184938 C 22.35259874 22.76351063 -18.37068986 C 22.38148037 20.39820049 -24.79223663 H 22.55579262 25.50846244 -20.40175348 H 22.59983619 17.64606539 -22.77222921 H 22.64705119 21.06209053 -17.09321232 H 22.66481211 22.09637641 -26.07623614 C 22.69989232 21.58252026 -21.58631753 C 22.83227677 23.25888046 -23.46342978 C 22.84095683 19.90938933 -19.70756768 C 22.90845437 23.84290908 -19.07758917 C 22.94304983 19.31687790 -24.09257178 C 23.23155206 21.67536633 -17.79819944 C 23.25255845 21.49179911 -25.36633803 H 23.38890499 24.06287078 -22.94976486 H 23.40872532 19.11428302 -20.22283325 H 23.79265953 21.58218190 -21.58830235 C 23.84622183 20.75287470 -18.88293138 C 23.85114400 22.42507325 -24.28169780 H 23.99389933 23.96906071 -19.09793248 H 24.02858549 19.18981847 -24.08175263 H 24.06203698 22.12198312 -17.22668153 H 24.09032143 21.05175612 -25.93227518 H 24.45433612 21.37021478 -19.56248004 H 24.46425685 21.81681273 -23.59861282 H 24.54149653 23.12247452 -24.78214956 H 24.54300362 20.06274885 -18.38132544 11 Lattice="18.99981468 0.0 0.0 0.0 18.99981468 0.0 0.0 0.0 18.99981468" Properties=species:S:1:pos:R:3 dft_energy_ryd=-236.76389829 molecule_idx=1949 crystal_idx=1684 pbc="F F F" O 7.00247053 9.82796311 -8.94031812 O 8.03414861 9.06174517 -11.08188524 S 8.03640070 9.97931770 -9.95217257 O 8.63465901 11.29213655 -10.13643940 H 9.30738809 8.11239301 -8.90494909 H 9.48515052 9.47479700 -7.95790143 N 9.55093737 9.10861679 -8.91352731 H 10.83008164 9.03270775 -10.57569539 C 10.87738099 9.35677602 -9.52997884 H 11.06618640 10.43495292 -9.50146232 H 11.66534048 8.80873834 -8.99581461 48 Lattice="49.88413836 0.0 0.0 0.0 49.88413836 0.0 0.0 0.0 49.88413836" Properties=species:S:1:pos:R:3 dft_energy_ryd=-732.82327506 molecule_idx=1950 crystal_idx=1685 pbc="F F F" O 19.37176426 26.17416304 22.54348074 N 20.30725974 25.37188042 22.39798722 O 20.24965384 24.32151452 21.73913795 H 20.84942563 27.54002727 23.88083039 C 21.59803141 25.69333663 23.06750299 C 21.70504533 26.87221077 23.80403019 H 22.53692697 23.89968081 22.34479960 C 22.66197287 24.80202309 22.94045739 C 22.92165243 27.15503967 24.42169103 H 23.03720383 28.07416152 24.99597116 O 22.95772322 22.68317656 30.35070693 O 23.53342397 24.80655625 30.44464324 H 23.39256212 21.57215559 28.24612288 N 23.45356257 23.71188222 29.86512140 C 23.86962052 22.42898057 27.77585343 C 23.87385315 25.07091532 23.59101311 C 23.99110953 23.62702046 28.47945551 C 24.00704144 26.26411185 24.33750108 H 24.29102758 21.45166738 25.90192489 C 24.36934698 22.37485719 26.47598366 C 24.60329545 24.74990111 27.92646115 H 24.69302605 25.65871334 28.51826638 C 24.96842140 23.49770315 25.87694818 C 25.00363999 24.11359480 23.41887120 C 25.09446830 24.69580305 26.61540131 H 25.13598028 24.45108632 21.27643660 C 25.28643287 26.63765892 24.99500320 C 25.51584819 23.36255345 24.50228594 C 25.51792397 23.89857225 22.13279898 H 25.53672054 28.38355189 23.75446946 C 25.80460314 25.88785850 26.07406769 C 25.95188590 27.80513431 24.57961695 C 26.52490770 22.41012966 24.27056990 C 26.53645229 22.96596567 21.94408076 O 26.62895086 23.47389215 19.66328469 H 26.90437216 21.82894352 25.11103047 C 26.97700099 26.31696428 26.70928763 C 27.05091152 22.20943731 22.99649684 N 27.08851195 22.76827661 20.57492016 C 27.12838020 28.22485704 25.19808368 H 27.39096057 25.76436076 27.55047265 C 27.62346048 27.46591938 26.25845359 H 27.66046842 29.11939023 24.88187086 H 27.84139704 21.48753423 22.80455574 O 27.97421536 21.91068639 20.43386310 N 28.87595722 27.89821665 26.93877861 O 29.29337540 27.19531943 27.87254461 O 29.42192506 28.93431538 26.52856570 17 Lattice="23.58718488 0.0 0.0 0.0 23.58718488 0.0 0.0 0.0 23.58718488" Properties=species:S:1:pos:R:3 dft_energy_ryd=-172.41432186 molecule_idx=1951 crystal_idx=1686 pbc="F F F" H 9.94091671 11.64759519 -10.27712038 H 10.42103357 13.34718925 -13.00794071 O 10.94207628 10.71531031 -12.60708959 C 11.03332273 11.71811687 -10.40958653 H 11.14057885 9.56217420 -10.89186093 C 11.33492123 13.06083004 -11.08632730 O 11.48291528 14.08530761 -10.42359220 C 11.41922557 13.08779069 -12.61754550 C 11.50117961 10.52346117 -11.28099433 H 11.49284539 11.73077251 -9.41137660 H 11.72833427 11.66359833 -14.27797496 C 11.83205647 11.70545570 -13.18588651 H 12.11102702 13.89147913 -12.90616556 C 12.99966286 10.60146706 -11.52429785 C 13.19504279 11.30024429 -12.64803745 H 13.75466216 10.21750270 -10.84134168 H 14.14413748 11.61564317 -13.07680023 20 Lattice="24.49677384 0.0 0.0 0.0 24.49677384 0.0 0.0 0.0 24.49677384" Properties=species:S:1:pos:R:3 dft_energy_ryd=-223.21396644 molecule_idx=1952 crystal_idx=1687 pbc="F F F" H 9.77294134 11.83188310 -12.01573804 O 9.95581617 12.33695444 -12.82919978 C 11.16036831 11.81135138 -13.40106484 H 11.16602199 10.70939553 -13.38394623 H 11.18850457 12.15513876 -14.44491136 H 11.59039764 14.30232159 -12.33366437 N 12.16093806 11.72879590 -9.10626120 H 12.17925248 13.66016922 -10.06574093 C 12.22935171 12.58071096 -10.12660629 N 12.25786951 10.48428512 -9.66287556 N 12.37355541 11.88331323 -11.27914546 N 12.38198933 10.55837882 -10.96273304 C 12.44065519 12.32655435 -12.69661363 C 12.50550869 13.85432236 -12.74181293 H 12.60001978 14.16387811 -13.79076383 H 13.38153383 14.22849634 -12.19449592 H 13.69917061 11.97822056 -14.41475073 H 13.63603056 10.60136625 -13.27135056 C 13.67396189 11.69475650 -13.35368308 H 14.59257313 12.05616768 -12.87110241 20 Lattice="24.49677384 0.0 0.0 0.0 24.49677384 0.0 0.0 0.0 24.49677384" Properties=species:S:1:pos:R:3 dft_energy_ryd=-223.21396644 molecule_idx=1953 crystal_idx=1687 pbc="F F F" H 9.77294134 12.66276292 -12.01573804 O 9.95581617 12.15769158 -12.82919978 C 11.16036831 12.68329464 -13.40106484 H 11.16602199 13.78525049 -13.38394623 H 11.18850457 12.33950726 -14.44491136 H 11.59039764 10.19232443 -12.33366437 N 12.16093806 12.76585012 -9.10626120 H 12.17925248 10.83447680 -10.06574093 C 12.22935171 11.91393506 -10.12660629 N 12.25786951 14.01036090 -9.66287556 N 12.37355541 12.61133279 -11.27914546 N 12.38198933 13.93626720 -10.96273304 C 12.44065519 12.16809167 -12.69661363 C 12.50550869 10.64032366 -12.74181293 H 12.60001978 10.33076791 -13.79076383 H 13.38153383 10.26614968 -12.19449592 H 13.69917061 12.51642546 -14.41475073 H 13.63603056 13.89327977 -13.27135056 C 13.67396189 12.79988952 -13.35368308 H 14.59257313 12.43847834 -12.87110241 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1954 crystal_idx=1688 pbc="F F F" H 4.66164616 5.37381167 -5.61462239 H 4.97311088 4.47141736 -4.40676786 O 5.36524296 5.15477099 -4.97860975 18 Lattice="31.185120960000003 0.0 0.0 0.0 31.185120960000003 0.0 0.0 0.0 31.185120960000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-272.51164653 molecule_idx=1955 crystal_idx=1688 pbc="F F F" H 13.34172328 18.93911852 -14.58860028 C 14.22200912 18.45730843 -15.00537799 H 14.31583924 11.37504277 -14.69491165 H 14.30483206 13.15067517 -14.73527210 N 14.41178413 17.15529983 -15.11558638 N 14.74417674 12.25605619 -14.94639429 N 15.28900513 19.17339736 -15.50395301 H 15.38997420 20.18375554 -15.52022238 C 15.66012946 17.01058789 -15.71624691 N 15.73945296 14.60593888 -15.66298770 C 15.90673576 12.22535656 -15.64170407 C 16.21636364 18.26183114 -15.96477907 C 16.27628274 15.73539416 -16.01385549 N 16.40351837 13.47028516 -15.98601440 S 16.73676122 10.84224856 -16.08236608 H 17.15963152 18.56925831 -16.40290493 H 17.28530611 13.46921585 -16.51071271 H 17.23860972 15.76136492 -16.55024576 17 Lattice="32.663176560000004 0.0 0.0 0.0 32.663176560000004 0.0 0.0 0.0 32.663176560000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.0079463 molecule_idx=1956 crystal_idx=1689 pbc="F F F" S 13.19428889 14.33267701 -13.35137795 H 13.86278677 15.50509385 -15.69532412 C 14.66476903 14.88287560 -13.90263039 N 14.74703091 15.45363400 -15.17498730 H 15.02793658 16.55726656 -17.45828697 N 15.83623789 14.84344803 -13.23030480 H 15.83711249 14.44289758 -12.30079289 N 15.90534167 15.91618365 -15.65145092 C 15.92404898 16.45758968 -16.83048099 H 16.68521262 15.21117932 -13.65743041 O 16.98461058 17.53383764 -18.58568434 C 17.21334563 16.96122396 -17.35301610 H 17.81568700 18.95956476 -19.79872333 C 18.15378748 18.06040383 -19.27218671 H 18.50499865 17.30948284 -19.99383561 O 18.30645762 16.89250470 -16.80296292 H 18.94945188 18.29324171 -18.55362904 15 Lattice="23.2879752 0.0 0.0 0.0 23.2879752 0.0 0.0 0.0 23.2879752" Properties=species:S:1:pos:R:3 dft_energy_ryd=-257.83724495 molecule_idx=1957 crystal_idx=1690 pbc="F F F" O 8.91291278 11.41003090 -11.50293870 H 9.89453267 12.11276872 -14.04462216 H 10.06788311 10.98166491 -9.28367848 C 10.11693654 11.44384151 -11.28850977 N 10.70472266 11.19590810 -10.04874046 C 10.88957696 12.06949682 -13.61718843 N 11.08091069 11.74371407 -12.27422490 N 12.03933572 12.29925611 -14.21125725 C 12.07439146 11.20773568 -9.70260263 C 12.45758411 11.78394029 -12.04957536 O 12.46242786 10.97509330 -8.55893846 N 12.91111235 11.50111320 -10.76679592 C 13.03437996 12.12507700 -13.24944755 H 13.90418764 11.53326156 -10.55744878 H 14.08634214 12.25433442 -13.48126776 23 Lattice="27.71669124 0.0 0.0 0.0 27.71669124 0.0 0.0 0.0 27.71669124" Properties=species:S:1:pos:R:3 dft_energy_ryd=-209.98838434 molecule_idx=1958 crystal_idx=1691 pbc="F F F" H 10.54026320 13.67280951 -14.52661411 C 11.53818255 13.32263454 -14.81520821 H 11.60625933 12.24183665 -14.62741624 H 11.70123679 13.50815871 -15.88909809 N 12.19881539 15.29499043 -13.56652731 N 12.51239419 14.01911922 -13.98598146 H 13.00661050 11.74867490 -12.62539435 N 13.21559074 15.92861580 -13.15586271 C 13.96430544 13.92045815 -14.22657919 H 14.04931919 15.14296415 -15.77483623 C 14.09469475 11.90109265 -12.63732935 O 14.27737172 14.20795909 -15.60829797 H 14.25414308 11.88482366 -14.80301678 H 14.34803093 12.53349497 -11.77458282 C 14.41250083 15.03431969 -13.25484183 H 14.51336727 14.58063526 -12.25287052 C 14.54082434 12.53025477 -13.95893921 H 14.58541347 10.92870119 -12.49554335 H 15.63706030 12.61895789 -14.00056956 H 15.61151924 16.24626660 -14.60888059 C 15.68649445 15.78130093 -13.61673140 H 15.87619128 16.57261866 -12.88028142 H 16.54340810 15.09330965 -13.62859439 42 Lattice="46.65945816 0.0 0.0 0.0 46.65945816 0.0 0.0 0.0 46.65945816" Properties=species:S:1:pos:R:3 dft_energy_ryd=-328.41613364 molecule_idx=1959 crystal_idx=1692 pbc="F F F" H 18.94973867 21.40890718 -23.11114350 C 19.97857530 21.70600972 -22.90632869 H 20.07095746 20.65960081 -21.02141382 H 20.08830942 25.49214221 -26.89808388 H 20.15709305 26.16841079 -28.54933467 H 20.17761283 22.83877382 -24.75876206 C 20.59764066 21.28773970 -21.74048437 C 20.66093183 22.51476855 -23.83783181 C 20.72232134 26.02858679 -27.61701549 H 20.95132850 27.02071109 -27.20172011 H 21.74918064 24.27218377 -28.35340958 C 21.93510822 21.67764414 -21.46361823 C 21.97411447 22.91857745 -23.60498021 C 22.01107685 25.22601660 -27.86766071 N 22.09253035 24.11738236 -25.69973815 H 22.13084145 20.66750812 -19.54655951 C 22.62526175 21.30119625 -20.28453482 C 22.62607943 22.50500546 -22.40347191 H 22.68045074 25.76812667 -28.55187183 C 22.70338366 23.76722469 -24.56194204 C 22.75442528 24.90942676 -26.59146303 C 23.91948776 21.75015885 -20.06352051 C 23.96562873 22.90016108 -22.08949384 H 24.00385737 20.89221966 -18.10297883 C 24.03539822 24.17852568 -24.23840741 C 24.03340794 25.39001872 -26.35279506 H 24.52121905 26.03468444 -27.08551560 N 24.58309980 22.53614494 -20.95920086 C 24.68235597 21.39209152 -18.80984573 C 24.68865169 23.76355454 -23.03809934 C 24.71779744 25.02590010 -25.16659474 H 25.02370217 22.32463244 -18.33300946 H 25.59548754 19.54627487 -19.54607861 C 25.90464600 20.50351418 -19.10187568 C 25.99246244 24.19017053 -22.79318747 C 26.04163176 25.44692151 -24.87230516 H 26.46113574 20.29035796 -18.17817956 H 26.47725931 23.86255035 -21.87464901 H 26.56080300 26.09384271 -25.57973947 H 26.57521769 21.01268678 -19.80771633 C 26.66200564 25.02808796 -23.70781778 H 27.68248877 25.34626388 -23.49232697 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1960 crystal_idx=1693 pbc="F F F" H 4.38824346 5.46261932 -4.79075299 O 4.99291613 4.99964831 -5.39719482 H 5.61884041 4.53773239 -4.81205221 9 Lattice="15.392575800000001 0.0 0.0 0.0 15.392575800000001 0.0 0.0 0.0 15.392575800000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-155.88324712 molecule_idx=1961 crystal_idx=1693 pbc="F F F" H 5.94383849 6.78879323 -6.63428276 H 5.77247108 7.09047234 -8.29476545 N 6.40916881 6.85701303 -7.53714793 C 7.57998685 7.58352152 -7.47421509 H 8.18195197 7.82621358 -9.53739128 N 8.21991233 7.95332543 -6.36336196 N 8.32098950 7.97486201 -8.54271717 N 9.36845295 8.57219634 -6.78662304 N 9.45441707 8.60479155 -8.08068435 13 Lattice="22.68992628 0.0 0.0 0.0 22.68992628 0.0 0.0 0.0 22.68992628" Properties=species:S:1:pos:R:3 dft_energy_ryd=-230.26368509 molecule_idx=1962 crystal_idx=1694 pbc="F F F" S 9.24107461 9.88044501 -9.90711278 H 9.96388888 11.73341499 -9.96665346 C 10.31964145 9.46426768 -11.15155438 S 10.44848228 8.02150346 -11.99093284 N 10.70253050 12.36408345 -10.43156089 H 10.86796902 13.34265442 -10.21660983 N 11.30671924 10.44502734 -11.59468679 C 11.48316332 11.74138991 -11.30011473 H 11.92718819 10.03273828 -12.29634122 H 12.29827254 12.67383119 -13.05000795 C 12.58800789 12.47016646 -12.00932955 H 12.80599077 13.42359691 -11.51422876 H 13.50061367 11.86042321 -12.02440924 32 Lattice="38.69891424 0.0 0.0 0.0 38.69891424 0.0 0.0 0.0 38.69891424" Properties=species:S:1:pos:R:3 dft_energy_ryd=-484.04571893 molecule_idx=1963 crystal_idx=1695 pbc="F F F" H 16.27036014 21.60120284 -16.11897239 H 16.85087036 23.17887004 -16.73550148 O 17.00674460 20.08521089 -20.38106201 C 17.15779294 22.21626129 -16.30878414 O 17.26088561 21.29460383 -18.49090784 H 17.69086114 22.38744681 -15.36581319 C 17.65696026 20.32731688 -19.38309529 C 18.07147035 21.50508814 -17.28648677 O 18.38190165 20.21347243 -16.66549533 H 18.72078362 16.94578243 -20.35687725 H 18.77636936 16.26262800 -22.00491539 C 18.81899736 19.19032719 -17.47211605 C 18.85765164 19.54884499 -18.92908222 H 19.06722335 23.25406373 -18.03007058 O 19.03966671 18.08277684 -17.02237302 C 19.34264712 22.27839028 -17.61059802 C 19.34968687 16.41386881 -21.08171080 O 19.65270489 20.60950282 -21.66986576 H 19.62509607 15.43819926 -20.66222577 C 19.83457929 19.14342568 -19.76318126 C 19.87325429 19.50198952 -21.22016824 H 19.91593984 22.42963589 -16.68738253 H 19.97154498 21.74648085 -18.33543254 O 20.31035841 18.47883083 -22.02679687 C 20.62083619 17.18721742 -21.40582431 C 21.03526832 18.36495744 -19.30927130 H 21.00146692 16.30492311 -23.32652078 O 21.43141958 17.39768519 -20.20139123 C 21.53455124 16.47611407 -22.38355779 O 21.68555283 18.60709280 -18.31118846 H 21.84147505 15.51348889 -21.95685753 H 22.42196315 17.09118498 -22.57335804 31 Lattice="32.84283996 0.0 0.0 0.0 32.84283996 0.0 0.0 0.0 32.84283996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.71232102 molecule_idx=1964 crystal_idx=1696 pbc="F F F" H 12.99073909 15.84588674 -17.48210671 H 13.44607335 18.34407722 -15.29065262 H 13.43253875 14.12147489 -15.63576750 H 13.85898240 16.62618045 -13.44389544 C 13.98220047 15.39047137 -17.43494562 C 14.24719033 14.36189793 -16.32104078 H 14.45998636 15.22193851 -18.40086335 C 14.48024112 18.15036305 -14.99785714 C 14.72805963 17.11424878 -13.88865152 C 14.84186087 15.72446850 -16.26452811 H 14.91304492 13.52953741 -16.55368732 C 15.04824303 16.80471567 -15.30878191 H 15.13749319 19.02023175 -15.03204385 H 15.55917205 17.29120898 -13.20531134 H 15.90354282 17.27007001 -18.84617673 C 16.24364552 16.26368973 -16.05740337 H 16.52732426 19.03981018 -17.12437682 C 16.93499153 17.29811090 -18.49395620 C 17.20033408 16.90704694 -17.06765433 C 17.30693201 18.35535961 -17.45968534 C 17.39468555 15.43791013 -15.51159340 O 17.52042607 14.61725744 -14.61300178 H 17.68589543 17.02709965 -19.23864374 H 18.30939268 18.78436634 -17.50993441 C 18.33094005 16.01980659 -16.54430041 C 19.37208791 15.23651261 -17.32242232 H 19.43462479 15.44733256 -18.39143805 H 19.50734163 14.19327748 -17.03393616 C 19.80589968 16.31158349 -16.36125776 H 20.17002380 17.25364400 -16.77454797 H 20.24607349 16.01040814 -15.40952478 29 Lattice="38.86211952 0.0 0.0 0.0 38.86211952 0.0 0.0 0.0 38.86211952" Properties=species:S:1:pos:R:3 dft_energy_ryd=-445.36164698 molecule_idx=1965 crystal_idx=1697 pbc="F F F" H 15.44421535 19.22502216 19.54873012 H 15.94452875 21.43846692 18.75703218 C 16.41717934 19.56789155 19.15796964 H 16.49912014 19.27566362 18.09646642 O 16.58989372 20.98809624 19.32790404 O 17.24215276 17.47065891 19.92981068 H 17.50342959 19.27675183 20.99284788 C 17.51969007 18.88938835 19.96156664 H 17.90504254 17.05971675 20.51842052 H 18.61780320 17.63962313 17.99421056 C 18.92460879 19.15895871 19.39548987 H 19.10648794 20.24038234 19.33095956 N 19.03617468 18.56351787 18.08448087 N 19.82516533 20.38605164 21.80902707 N 19.92741297 18.52990965 20.31009397 C 20.05676377 18.92708591 17.23152712 C 20.40267640 19.28829579 21.37029246 H 20.65236517 18.02631874 19.80231788 H 20.17426754 21.81174606 23.35697816 N 20.77241521 20.02421146 17.37227057 C 20.52121619 20.89043699 22.89243500 S 20.47625575 17.95081111 15.82545596 C 21.67689562 20.14010815 16.33467195 C 21.62203055 20.18387522 23.29384261 S 21.82975880 18.79312136 22.27603111 C 21.67756797 19.13489442 15.40666038 H 22.32830319 21.01187396 16.30025466 H 22.31414871 20.39296494 24.10347990 H 22.29738403 19.01911031 14.52372618 23 Lattice="28.1380932 0.0 0.0 0.0 28.1380932 0.0 0.0 0.0 28.1380932" Properties=species:S:1:pos:R:3 dft_energy_ryd=-372.66837775 molecule_idx=1966 crystal_idx=1698 pbc="F F F" H 11.58093267 14.52029435 -14.20808564 H 12.11073013 16.62334512 -13.69087000 O 12.21554382 12.65395088 -14.71952354 H 12.21092081 13.57109065 -12.81721656 C 12.37189093 13.83931099 -13.87257638 O 13.09352060 11.13227616 -12.93832560 O 13.16013258 10.49858999 -15.39450265 C 13.20274067 16.76693453 -13.74507610 S 13.27926195 11.46355051 -14.33406199 H 13.48583153 17.61950396 -13.11709875 H 13.48652608 16.97069698 -14.79416816 C 13.76962580 14.46357408 -14.05780920 H 13.89904069 14.72948002 -15.12729785 O 13.92031473 15.62886361 -13.23773836 N 14.75132288 12.22246352 -14.46474708 H 14.75318433 13.19385407 -12.60442863 C 14.87568513 13.46656674 -13.66361715 H 14.97882855 12.38348078 -15.45275241 C 16.28477202 14.03018782 -13.86417706 H 16.15382252 15.25479836 -15.40125633 H 16.42262544 14.89981411 -13.20543787 O 16.53557132 14.37279788 -15.24515304 H 17.01715848 13.25455871 -13.60406337 22 Lattice="33.80069196 0.0 0.0 0.0 33.80069196 0.0 0.0 0.0 33.80069196" Properties=species:S:1:pos:R:3 dft_energy_ryd=-409.87334232 molecule_idx=1967 crystal_idx=1699 pbc="F F F" S 14.39969681 15.93871303 21.15146306 H 14.84756100 14.84511822 18.71230801 O 15.68482575 17.09486369 17.13401953 N 15.78011093 15.08809372 19.04958955 C 15.75207716 15.90343767 20.18474880 H 16.10476364 18.30428432 15.58826726 H 15.92057342 19.71726374 13.66263234 C 16.61265747 16.26302288 17.10772877 N 16.75036355 15.27740651 18.07200671 N 16.82771335 18.27960726 14.86622187 H 16.89864252 17.20861636 21.23288030 N 16.90721011 16.56893384 20.44774617 C 16.92160749 19.30494477 13.83734799 H 17.63147236 16.65184854 19.73907175 H 17.44117145 14.53912699 17.94048246 C 17.65595590 16.27837437 16.06359242 H 17.60180800 20.12249427 14.12930951 H 17.29704898 18.86241589 12.90552009 C 17.72552439 17.27952815 15.01099442 N 18.63646174 15.36430167 16.00406933 N 18.77885205 17.09541299 14.18556114 S 19.56669110 15.75498018 14.71722776 22 Lattice="33.80069196 0.0 0.0 0.0 33.80069196 0.0 0.0 0.0 33.80069196" Properties=species:S:1:pos:R:3 dft_energy_ryd=-409.87334232 molecule_idx=1968 crystal_idx=1699 pbc="F F F" S 14.22810792 18.03981883 -14.71722776 N 15.01594697 16.69938602 -14.18556114 N 15.15833728 18.43049734 -16.00406933 C 16.06927463 16.51527086 -15.01099442 H 16.49775004 14.93238312 -12.90552009 H 16.19299102 13.67230474 -14.12930951 C 16.13884312 17.51642464 -16.06359242 H 16.35362757 19.25567202 -17.94048246 H 16.16332666 17.14295047 -19.73907175 C 16.87319153 14.48985424 -13.83734799 N 16.88758891 17.22586517 -20.44774617 H 16.89615650 16.58618265 -21.23288030 N 16.96708567 15.51519175 -14.86622187 N 17.04443547 18.51739250 -18.07200671 C 17.18214155 17.53177613 -17.10772877 H 17.87422560 14.07753527 -13.66263234 H 17.69003538 15.49051469 -15.58826726 C 18.04272186 17.89136134 -20.18474880 N 18.01468809 18.70670529 -19.04958955 O 18.10997327 16.69993532 -17.13401953 H 18.94723802 18.94968079 -18.71230801 S 19.39510221 17.85608598 -21.15146306 17 Lattice="23.87321748 0.0 0.0 0.0 23.87321748 0.0 0.0 0.0 23.87321748" Properties=species:S:1:pos:R:3 dft_energy_ryd=-209.43894032 molecule_idx=1969 crystal_idx=1700 pbc="F F F" O 8.51922955 11.03684175 -12.66406469 C 9.73628986 10.98387387 -12.75828346 O 10.33445127 10.45135228 -13.86342988 H 10.09041333 12.12844086 -10.99509600 C 10.67396476 11.46063903 -11.64069725 H 10.95247224 10.57587297 -11.04347713 H 11.69479777 13.05858301 -12.69242172 H 11.32025765 10.54090415 -13.77052620 C 11.95268049 12.16127056 -12.09488754 H 12.31609358 13.32370906 -10.29296737 O 12.70483229 11.24496663 -12.92582836 C 12.84127448 12.57784377 -10.91615435 H 13.03151419 11.68571973 -10.30173902 H 14.08304317 14.01438645 -11.75719540 N 14.13697390 13.03812796 -11.45908136 H 14.87622036 12.97301739 -10.75848429 H 13.61508825 11.62404764 -12.94526321 11 Lattice="17.94194388 0.0 0.0 0.0 17.94194388 0.0 0.0 0.0 17.94194388" Properties=species:S:1:pos:R:3 dft_energy_ryd=-205.52544299 molecule_idx=1970 crystal_idx=1701 pbc="F F F" N 8.23627108 9.21798647 -7.68789076 N 8.36817307 6.82988523 -8.22061012 H 8.37240617 11.28037257 -7.65828105 C 8.58254372 8.13529368 -8.41776691 C 8.62799151 10.37243665 -8.20888690 N 8.94273052 6.20542983 -9.27842245 N 9.29734448 8.26620871 -9.61856839 C 9.35710246 10.46910771 -9.43662436 N 9.51094846 7.03970427 -10.13762697 H 9.66617139 11.43415527 -9.83805658 N 9.70605425 9.41715670 -10.16500259 19 Lattice="34.24051008 0.0 0.0 0.0 34.24051008 0.0 0.0 0.0 34.24051008" Properties=species:S:1:pos:R:3 dft_energy_ryd=-422.93100189 molecule_idx=1971 crystal_idx=1702 pbc="F F F" O 13.84274328 15.78493146 -15.39740839 O 13.95067495 17.89521990 -13.96814165 S 14.57428874 16.77079549 -14.62523892 N 15.40041947 15.93069536 -13.45620900 C 15.83492992 17.39910140 -15.73329245 H 15.84884561 15.08863122 -13.82210990 H 16.03305522 16.52404199 -12.91487131 S 16.13807049 16.65700560 -17.28692937 N 16.65592629 18.36667646 -15.39582433 C 17.45084184 17.78951936 -17.39331812 O 17.49735066 16.07331478 -19.61196229 N 17.59295440 18.60718185 -16.35581362 C 18.33562635 16.97849534 -19.53366410 N 18.31689127 17.87521418 -18.47010486 H 19.01137176 18.61853205 -18.41116638 H 19.12441487 16.88500465 -21.51937333 C 19.46148802 17.18459969 -20.52088719 H 19.81578740 18.22415663 -20.53791959 H 20.30092876 16.53349195 -20.23237462 38 Lattice="29.42664228 0.0 0.0 0.0 29.42664228 0.0 0.0 0.0 29.42664228" Properties=species:S:1:pos:R:3 dft_energy_ryd=-349.96913402 molecule_idx=1972 crystal_idx=1703 pbc="F F F" H 12.18457640 15.90673714 -13.46184361 N 12.29122917 17.63728787 -17.38038848 N 12.36103858 15.62181653 -16.10836560 N 12.37589861 16.68747484 -16.73039394 H 12.49981014 13.61425352 -14.39850633 H 13.00159943 13.24816211 -16.81835279 H 13.12750265 17.28253763 -14.09189035 C 13.17263860 16.21007175 -13.84192363 H 13.29213462 14.14069022 -12.03712570 C 13.47405013 15.40354638 -15.11802170 C 13.48760043 13.88752522 -14.80389463 H 13.78166467 11.99533217 -15.82307889 C 13.78791163 13.06875746 -16.07114912 H 14.04218925 16.53152183 -11.88084616 C 14.26152951 15.94547389 -12.78590975 C 14.26945848 14.44250971 -12.44476013 H 14.39571358 15.18854666 -17.74746768 H 14.56950172 12.54862512 -13.48933998 C 14.56563868 13.62826758 -13.71748655 C 14.85721455 15.79460449 -15.70539735 H 14.85335861 16.87424819 -15.93352134 H 15.02714051 14.23431564 -11.67539379 C 15.15340026 14.98034707 -16.97810640 C 15.16134243 13.47737086 -16.63694031 H 15.38067793 12.89133286 -17.54201058 C 15.63494263 16.35408186 -13.35170380 H 15.64119288 17.42750466 -13.59975849 C 15.93524572 15.53534788 -14.61899340 C 15.94880811 14.01932347 -14.30485739 H 16.13072608 15.28217461 -17.38573252 C 16.25023590 13.21279069 -15.58092734 H 16.29536060 12.14032532 -15.33095920 H 16.42126108 16.17469272 -12.60450245 H 16.92305066 15.80861809 -15.02435412 N 17.04694981 12.73544985 -12.69249645 N 17.06182701 13.80102794 -13.31448970 N 17.13164081 11.78552832 -12.04245476 H 17.23829399 13.51613388 -15.96101183 26 Lattice="34.50712104 0.0 0.0 0.0 34.50712104 0.0 0.0 0.0 34.50712104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-349.65630982 molecule_idx=1973 crystal_idx=1704 pbc="F F F" H 13.54312984 20.16098573 -17.02364752 N 14.23910234 19.68471533 -17.59212774 H 14.78823811 20.33542327 -18.16237523 N 14.91733336 18.76343559 -16.84455615 H 15.27644694 17.34695638 -14.91336324 H 15.79156166 18.90910126 -19.36156675 C 16.02314242 18.24993954 -17.30322623 C 16.20550650 16.87509954 -15.22879495 H 16.40557620 15.68175789 -13.44763859 O 16.58159149 16.23438420 -19.66701286 C 16.59196613 18.66671812 -18.64463409 C 16.73041294 17.24885892 -16.48212092 C 16.83869380 15.94323929 -14.41277332 H 17.29200866 19.51278702 -18.57049406 S 17.50147992 17.33378261 -19.42450727 C 17.94546676 16.63861211 -16.90702372 C 18.03001286 15.34833683 -14.84167158 O 18.31104355 17.85985531 -20.51278579 H 18.53464058 14.60750576 -14.22108845 N 18.55585605 17.00322787 -18.14196586 C 18.57289567 15.69061073 -16.07915207 H 19.48925084 15.20724997 -16.40802545 H 19.78859961 15.31863308 -18.63905552 C 19.84873989 16.41283142 -18.52020273 H 20.16889544 16.86601001 -19.46392519 H 20.58264580 16.65417954 -17.74050200 26 Lattice="32.80912992 0.0 0.0 0.0 32.80912992 0.0 0.0 0.0 32.80912992" Properties=species:S:1:pos:R:3 dft_energy_ryd=-384.11942776 molecule_idx=1974 crystal_idx=1705 pbc="F F F" H 12.93052805 14.89645027 -13.65944852 H 12.84998357 16.97763577 -15.23899774 H 13.37610426 13.89522200 -15.10912844 H 13.32650206 15.90307705 -16.62310117 C 13.74687132 14.43252854 -14.22775209 C 13.67752468 16.61222688 -15.86177237 H 14.32896801 13.75826918 -13.58949573 H 14.23248761 17.43776999 -16.31912885 S 14.86031064 15.73428756 -14.78796128 N 15.80460742 14.79818250 -15.76432585 H 16.84895964 18.57083660 -18.47751825 H 16.74274921 19.50401834 -16.19088558 N 16.84370327 16.84086161 -16.23081422 C 16.82768315 15.48249064 -16.32689115 C 17.88129042 18.20064114 -18.43072772 H 18.04023673 17.32349743 -19.06418341 C 17.77825745 19.24255443 -15.94110487 C 17.82465848 14.72412288 -17.04899536 H 17.89206688 19.11018405 -14.85933670 S 18.20853526 17.65938775 -16.72748980 N 18.02982553 13.38357691 -17.04840654 H 18.59798976 18.99798480 -18.66947272 H 18.47939378 20.00438291 -16.30765643 N 18.73403389 15.36814738 -17.82577904 N 19.09377278 13.21403482 -17.83957142 N 19.52473453 14.40940690 -18.31183324 15 Lattice="23.86919556 0.0 0.0 0.0 23.86919556 0.0 0.0 0.0 23.86919556" Properties=species:S:1:pos:R:3 dft_energy_ryd=-200.37208981 molecule_idx=1975 crystal_idx=1706 pbc="F F F" H -15.14854236 12.21769895 12.07675870 O -14.65469488 11.43848690 11.76092565 H -13.51519887 13.72941310 12.64333709 C -13.30284183 11.71337600 11.85202042 H -12.81559706 9.75175606 11.07784809 C -12.83076902 12.94158599 12.32825213 C -12.42419423 10.69958103 11.44844256 C -11.44619347 13.14603698 12.40138504 C -11.04805918 10.93728554 11.53424965 O -11.02040217 14.36914622 12.88493183 H -10.59163454 9.19289324 10.85383906 C -10.54206726 12.15530061 12.00563913 O -10.11681440 9.98644297 11.16189428 H -10.04511328 14.38090186 12.87423060 H -9.46381012 12.30602723 12.06217840 28 Lattice="40.074728400000005 0.0 0.0 0.0 40.074728400000005 0.0 0.0 0.0 40.074728400000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-243.30788839 molecule_idx=1976 crystal_idx=1706 pbc="F F F" H 18.48606863 21.73056576 -20.54348080 H 18.62938177 21.52644506 -18.78647230 H 19.10158084 19.33465811 -21.04304860 H 19.14038590 19.01620048 -19.30163516 H 19.14297088 14.07221144 -19.54408471 C 19.19230484 21.76399541 -19.70100570 C 19.51070981 14.96883248 -20.03280595 N 19.52055330 15.08568529 -21.41125926 N 19.69270438 23.12966474 -19.57932208 C 19.75684330 19.33316610 -20.15738067 H 19.85158261 23.35000649 -17.44203582 H 19.86908499 23.68545422 -21.65839404 C 20.02784217 23.78888014 -18.42078992 C 20.03152433 16.10299726 -19.44527846 C 20.03974420 23.96826370 -20.62600707 C 20.04343168 16.28239869 -21.65048930 H 20.20218558 16.38581054 -18.41287476 H 20.21968678 16.72127268 -22.62923750 C 20.31442820 20.73810617 -19.91387545 N 20.37856799 16.94160591 -20.49194608 N 20.55071467 24.98558704 -18.66002210 C 20.56056459 25.10245006 -20.03847685 C 20.87896665 18.30727724 -20.37026153 H 20.92829914 25.99905586 -20.52719959 H 20.93088945 21.05506707 -20.76962012 H 20.96969066 20.73661100 -19.02820680 H 21.44188209 18.54482525 -21.28479734 H 21.58520512 18.34070039 -19.52778661 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1977 crystal_idx=1706 pbc="F F F" H 4.31284935 5.36361423 -5.16609591 O 5.27548278 5.22011501 -5.18295532 H 5.41166789 4.41627077 -4.65094879 46 Lattice="54.22146156 0.0 0.0 0.0 54.22146156 0.0 0.0 0.0 54.22146156" Properties=species:S:1:pos:R:3 dft_energy_ryd=-481.84155445 molecule_idx=1978 crystal_idx=1707 pbc="F F F" H 23.17183274 30.84292451 22.63819196 H 23.84652272 27.65433435 25.91440172 N 23.85641238 29.52836129 24.08177173 C 24.05446236 30.46506343 23.16224520 C 24.84051927 28.05064972 25.70554600 H 24.98770187 26.97705709 30.06921105 C 24.97435031 29.07247434 24.72562897 H 24.99894361 26.08428978 27.62523898 C 25.34357384 30.97425955 22.85008042 H 25.45949671 31.73608840 22.07396868 H 25.72470971 23.71757291 26.81859665 C 25.96224607 27.59521802 26.35501966 C 25.98558447 27.36482228 29.86036238 C 25.98950533 26.50818724 27.42541960 N 26.01088019 28.32802770 32.06471876 H 26.17763656 29.23923816 33.91477020 C 26.27893307 29.60203569 24.42471327 N 26.44617809 30.56445196 23.46623717 C 26.60226294 27.18866329 28.64413054 C 26.65057730 28.10658947 30.87513243 C 26.67898910 29.04162663 32.96293818 C 26.71224302 24.15102633 26.65606162 C 26.98760632 25.47187115 26.92109965 C 27.25722151 28.14062809 26.08042016 C 27.41903618 29.12098673 25.12962267 N 27.45172204 22.01323606 25.83526002 C 27.73900291 23.31870904 26.13027959 C 27.89954108 27.73436389 28.38572921 C 27.96931538 28.62979786 30.62771419 C 27.98830337 29.54043353 32.72696538 H 28.23982754 20.24810212 25.09704500 C 28.28530954 26.01978266 26.67115742 C 28.35742379 27.51835440 26.94511141 H 28.39228103 29.54904096 24.88686284 C 28.45270832 21.29180489 25.34583737 H 28.50499058 30.11342373 33.50225799 C 28.58313199 28.42501331 29.35960549 N 28.63617530 29.34656581 31.58439215 C 29.05396529 23.86212815 25.90793180 C 29.30624119 25.23404707 26.18851468 H 29.34827990 27.94134424 26.74512794 H 29.57416264 28.84684327 29.18827823 C 29.75525292 21.82233077 25.14412572 N 30.06667644 23.08447141 25.41434126 H 30.30510813 25.62803743 25.99672971 H 30.55270892 21.18527504 24.75075882 16 Lattice="30.73657104 0.0 0.0 0.0 30.73657104 0.0 0.0 0.0 30.73657104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-325.98097263 molecule_idx=1979 crystal_idx=1708 pbc="F F F" O 11.72076523 14.69472619 -12.61176373 N 12.70754195 15.43807986 -12.68080863 O 13.00065255 16.36406699 -11.90644892 O 13.36830700 14.22436439 -14.65780519 C 13.63918559 15.22753560 -13.77914343 N 14.37685897 14.21833557 -15.62193973 C 14.78421421 15.88816989 -14.10875697 H 15.25616621 16.72130417 -13.60580861 C 15.20513914 15.21003065 -15.28403047 C 16.42657877 15.56743779 -16.06570617 O 16.53345540 14.86152213 -17.21453542 O 17.21366094 16.42519972 -15.67892438 H 17.63519620 14.56864746 -18.90632275 H 17.67848040 16.26613496 -18.28316408 C 17.70519753 15.20183838 -18.01757486 H 18.62010731 14.99411358 -17.44877402 19 Lattice="23.58030528 0.0 0.0 0.0 23.58030528 0.0 0.0 0.0 23.58030528" Properties=species:S:1:pos:R:3 dft_energy_ryd=-178.14900165 molecule_idx=1980 crystal_idx=1709 pbc="F F F" H 10.03522544 10.44577659 -10.73800439 N 10.12681816 11.48410484 -12.52880073 H 10.24953874 12.83675394 -10.13994137 O 10.63636257 12.71070902 -14.33986187 C 10.77525398 11.05705805 -11.26819151 N 10.93028547 12.21097436 -13.22492706 C 11.16204996 12.30173062 -10.43125798 H 11.63110146 14.18544673 -11.47971070 H 11.66826941 11.97505696 -9.51203706 H 11.74799752 9.33967892 -12.16648790 C 12.04100628 10.22971471 -11.59507852 C 12.08003328 13.19948369 -11.30290263 C 12.30629428 12.48854930 -12.64884182 H 12.50890188 9.89093250 -10.66015399 H 12.81155781 13.11258560 -13.39075791 C 12.99571862 11.13058600 -12.42161937 H 13.06266124 13.35838637 -10.83681987 H 13.25145916 10.67353279 -13.38599743 H 13.93491659 11.32439085 -11.88405975 50 Lattice="39.47551524 0.0 0.0 0.0 39.47551524 0.0 0.0 0.0 39.47551524" Properties=species:S:1:pos:R:3 dft_energy_ryd=-626.42333678 molecule_idx=1981 crystal_idx=1710 pbc="F F F" H 16.57582482 23.57134356 -23.10529840 O 16.79917104 18.54467779 -23.67217636 O 16.69580122 18.79457450 -21.15576306 H 17.09837947 24.44929083 -20.82159908 H 17.24958051 16.65964168 -19.63617438 C 17.21573543 23.00278518 -22.43031901 H 17.28836394 16.19231485 -22.21972704 S 17.45890662 18.50271064 -22.36566631 C 17.50798640 23.49565286 -21.15497183 H 17.47855359 21.36838621 -23.81681237 C 17.72899612 21.76832954 -22.83290169 C 18.18844155 16.82392873 -22.18485390 C 18.34140950 22.76235188 -20.31199781 C 18.33780086 16.63471782 -19.67761232 H 18.57388881 16.65173598 -17.53646076 C 18.52802647 20.99326097 -21.97647185 H 18.58110772 23.14924349 -19.32264871 H 18.78328423 16.65305037 -23.09175462 C 18.86960779 21.51450819 -20.69938606 C 18.92779845 19.62344676 -22.45399619 C 18.98163147 16.66788287 -20.92393204 C 19.08539174 16.64173024 -18.50121178 H 19.19428772 19.62116946 -23.51852112 H 19.76931045 19.15673392 -17.63435527 O 19.73616538 19.51193969 -19.73585831 C 19.73582221 20.75445656 -19.73584965 H 19.70196253 19.15639740 -21.83733637 H 20.27617473 19.62190189 -15.95316024 C 20.38387157 16.64068315 -20.96700222 C 20.48772987 16.66808167 -18.54443946 C 20.54320656 19.62396154 -17.01752431 C 20.60155997 21.51495405 -18.77220059 H 20.68777095 16.65402953 -16.37662844 H 20.88965152 23.14993767 -20.14877662 C 20.94299924 20.99380538 -17.49503440 H 20.89533507 16.65008965 -21.93185174 C 21.13141390 16.63381326 -19.79069787 C 21.12929445 22.76308104 -19.15936865 C 21.28178984 16.82440672 -17.28408351 C 21.74147717 21.76910377 -16.63833555 H 21.99201322 21.36919321 -15.65441640 C 21.96222332 23.49665988 -18.31616165 S 22.01189465 18.50311533 -17.10511170 H 22.18171819 16.19250304 -17.24993008 C 22.25443284 23.00374831 -17.04080680 H 22.21973766 16.65830383 -19.83217642 H 22.37166207 24.45039196 -18.64946716 O 22.77483027 18.79371570 -18.31509548 O 22.67195637 18.54604260 -15.79850370 H 22.89416974 23.57236441 -16.36572015 11 Lattice="20.31032556 0.0 0.0 0.0 20.31032556 0.0 0.0 0.0 20.31032556" Properties=species:S:1:pos:R:3 dft_energy_ryd=-124.61276345 molecule_idx=1982 crystal_idx=1711 pbc="F F F" H 7.71102397 10.84674464 -10.93811100 C 8.71253095 10.48722332 -10.72955765 H 9.24057063 9.08573282 -12.41978625 H 9.37694094 11.48787584 -8.80070255 C 9.49410296 9.58400537 -11.48805752 C 9.51544432 10.82966873 -9.65035233 N 10.68025419 10.13732969 -9.81045007 N 10.69834279 9.36555550 -10.92506993 N 11.76710306 10.20246067 -8.92794220 H 11.88124151 9.27725830 -8.49962263 H 12.60476401 10.37846441 -9.49266712 27 Lattice="34.36137936 0.0 0.0 0.0 34.36137936 0.0 0.0 0.0 34.36137936" Properties=species:S:1:pos:R:3 dft_energy_ryd=-282.53241328 molecule_idx=1983 crystal_idx=1712 pbc="F F F" H 13.99604666 15.61313833 -18.51564115 H 15.03188340 14.18762759 -18.76386375 C 14.78771342 15.18823006 -19.14995292 H 14.38773850 15.06778958 -20.16590257 H 15.72744940 14.70008489 -16.49119166 H 16.11193401 19.36391709 -18.72005938 H 15.76569812 17.07378382 -19.59544088 C 16.02249395 16.09855539 -19.15318118 C 16.37883611 15.55577787 -16.63415860 C 16.61302365 16.32341605 -17.78892738 H 17.02342531 20.07359700 -17.36668745 C 17.11759002 19.63899982 -18.37095363 H 16.79540080 15.66962034 -19.81435595 H 17.51549404 20.41040958 -19.04431620 N 17.11973646 16.05378332 -15.61534245 H 17.20902523 15.72353002 -14.65098082 C 17.53286757 17.33511518 -17.43794133 C 18.05194932 18.41010732 -18.34276994 C 17.84485530 17.15645014 -16.06654010 H 18.15049630 18.00648268 -19.36275286 O 18.41722963 16.40951005 -13.22588083 H 19.04538031 18.72873773 -18.00012727 C 18.74470598 17.86604078 -15.21969798 C 18.98046100 17.36105862 -13.76561404 O 19.40275927 18.88938468 -15.54406611 O 19.90583330 18.11914988 -13.15285947 H 20.13877386 18.79450305 -13.85959527 41 Lattice="41.624226 0.0 0.0 0.0 41.624226 0.0 0.0 0.0 41.624226" Properties=species:S:1:pos:R:3 dft_energy_ryd=-545.79429536 molecule_idx=1984 crystal_idx=1713 pbc="F F F" H 17.79268127 19.75747587 -17.22932114 H 18.11924710 20.00481442 -19.67011080 O 18.56916995 23.85063343 -19.53305166 O 18.53626191 22.13025039 -18.03920264 H 18.78047665 18.37739259 -19.37782733 C 18.81422215 19.75004920 -17.62911429 C 18.89243064 19.43988085 -19.12933345 C 19.14106727 22.93083559 -18.97524236 H 19.40877907 19.02742468 -17.04933566 C 19.47842198 21.11711508 -17.53511744 O 19.59352638 20.86724242 -26.09127649 H 19.62688017 20.64053700 -23.53108836 H 19.60213161 21.06886480 -21.28951902 H 19.78149609 21.42698905 -16.52504813 H 19.83359887 20.97124602 -27.03011782 H 19.89477747 19.35749640 -21.57400767 C 20.29512219 19.95800378 -19.55686831 C 20.29998272 20.24583267 -21.06329591 C 20.61630314 22.52343158 -19.12358324 C 20.62480624 20.72029886 -23.95739514 C 20.65351318 21.11060272 -18.55772899 C 20.75162839 20.84559653 -25.33271808 H 20.95086130 22.60450630 -20.16748853 O 21.39860833 23.38848461 -18.26944001 C 21.32138669 18.86124562 -19.21620081 O 21.37016844 17.74944939 -19.71064157 H 21.26547934 24.30050376 -18.59269642 C 21.65737613 20.54530448 -21.67672741 C 21.76926025 20.70849760 -23.12392118 C 22.00317374 20.68425772 -17.95074204 H 22.04718061 20.83176414 -16.86495717 C 22.03518202 20.94309067 -25.90928715 H 22.13557451 21.02338699 -26.99434359 O 22.15055889 19.25746360 -18.20158224 O 22.67155916 20.61712415 -20.92939811 H 22.83794820 21.20317508 -18.43542756 C 23.06323171 20.83321177 -23.71530463 C 23.17370787 20.93601649 -25.11430982 H 23.89846268 20.76342002 -22.01840804 H 24.16806876 21.00956320 -25.55310376 O 24.19878027 20.84061371 -22.97880918 40 Lattice="50.81632416 0.0 0.0 0.0 50.81632416 0.0 0.0 0.0 50.81632416" Properties=species:S:1:pos:R:3 dft_energy_ryd=-462.44210668 molecule_idx=1985 crystal_idx=1714 pbc="F F F" H 20.18733049 27.21256013 22.44835711 H 21.00414261 25.20915619 21.05620680 C 21.23354820 26.94377358 22.30794236 C 21.66181497 25.89828251 21.58476039 H 21.97807719 28.64670835 23.49515410 C 22.34762821 27.80933173 22.89225940 H 22.53531029 28.97653286 21.04962128 C 23.17595483 25.76919932 21.49588135 C 23.18572639 28.32130466 21.64422819 C 23.29685187 26.90004800 23.62071080 H 23.28137387 27.15382913 19.78320551 H 23.51615051 24.88304111 20.94901942 C 23.67198736 27.10562175 20.80822864 C 23.73471744 25.83316925 22.89401757 S 23.98713675 27.09351781 25.22503561 H 24.03303209 28.91620122 22.01138079 C 24.71441942 25.03492462 23.58816433 H 24.76825193 27.07759774 20.75708419 C 24.95837818 25.65186435 24.95152335 O 25.31586592 24.01028260 23.20735289 O 25.48526506 26.79084330 27.59377808 C 25.84274772 25.14926155 25.84960255 H 26.03287905 23.72353324 30.04404678 C 26.08671156 25.76620128 27.21296157 H 26.76809380 21.88492976 28.78974511 S 26.81398915 23.70760808 25.57609028 C 27.06641354 24.96796172 27.90710833 C 27.12914362 23.69550415 29.99290234 H 27.28498047 25.91808987 29.85211156 H 27.51975711 23.64730185 31.01792038 C 27.50427403 23.90107790 27.18041510 C 27.61539951 22.47982632 29.15689770 C 27.62517107 25.03192658 29.30524963 H 28.26581052 21.82459304 29.75150970 C 28.45349769 22.99179417 27.90887158 H 28.82304871 22.15441755 27.30597688 C 29.13931601 24.90284339 29.21636551 C 29.56757770 23.85735232 28.49318354 H 29.79698836 25.59197479 29.74491910 H 30.61380049 23.58856576 28.35276879 10 Lattice="18.8826498 0.0 0.0 0.0 18.8826498 0.0 0.0 0.0 18.8826498" Properties=species:S:1:pos:R:3 dft_energy_ryd=-220.9751923 molecule_idx=1986 crystal_idx=1715 pbc="F F F" N 8.11028727 7.97984214 -9.40902368 N 8.43285112 8.86670242 -8.50466882 H 8.80619616 7.62478259 -11.32695261 N 8.89743948 8.22114978 -10.50697404 C 9.41479081 9.66260532 -9.01921596 O 9.60319488 10.99651906 -7.14064475 C 9.73240251 9.26641598 -10.30633861 N 10.02146920 10.75895291 -8.27847300 H 10.44412815 9.64367488 -11.02896163 O 10.93048959 11.37260413 -8.87199608 34 Lattice="43.77071412 0.0 0.0 0.0 43.77071412 0.0 0.0 0.0 43.77071412" Properties=species:S:1:pos:R:3 dft_energy_ryd=-369.79474813 molecule_idx=1987 crystal_idx=1716 pbc="F F F" H 17.07458603 17.58103796 -23.45307654 H 17.69966570 19.50893896 -24.92176343 C 17.86107742 18.26934128 -23.14419254 C 18.22148666 19.35341516 -23.97627365 H 18.23537533 17.27937155 -21.26816667 C 18.50649467 18.10151359 -21.93368883 C 19.23198232 20.22568262 -23.60552224 H 19.46776690 21.05056191 -24.27583891 C 19.53070633 18.99241229 -21.51836859 H 19.83095675 18.01955862 -19.60474090 C 19.93482813 20.07161948 -22.37908083 C 20.16272443 18.83243505 -20.25211726 C 21.01443304 20.94067342 -21.95627577 C 21.15776268 19.68474494 -19.83705548 H 21.10693617 22.05940749 -23.83936450 C 21.51552329 21.97835237 -22.82456510 C 21.59379119 20.73243988 -20.68270648 H 21.64272813 19.57923812 -18.86712161 O 22.60029389 21.51507866 -20.20856964 N 22.46355943 22.81061798 -22.45885493 H 22.49495558 23.74580504 -24.31582290 H 22.79555654 22.19189491 -20.92641896 N 22.89134760 23.71923063 -23.37116218 C 23.86768751 24.67139441 -23.11291511 H 24.05369732 23.96739935 -21.20092067 S 24.30381595 25.72921135 -24.33472975 N 24.39675529 24.65486939 -21.86736107 H 24.96196713 25.33509286 -19.31209634 H 25.02907084 26.62511482 -21.52425496 C 25.42266300 25.60150826 -21.42584306 C 25.83087585 25.30348255 -19.98599468 H 26.30528382 24.31553802 -19.89842779 H 26.28171015 25.53203294 -22.11011668 H 26.54988716 26.05893632 -19.64454399 17 Lattice="26.29822356 0.0 0.0 0.0 26.29822356 0.0 0.0 0.0 26.29822356" Properties=species:S:1:pos:R:3 dft_energy_ryd=-538.9148324 molecule_idx=1988 crystal_idx=1717 pbc="F F F" O 10.75450513 10.58299452 -11.58717058 O 10.81767911 10.85592496 -13.76744112 N 11.19450156 11.13391783 -12.57659383 H 11.59836409 11.80322465 -14.61341718 N 12.17760326 12.13501074 -12.34359936 O 12.29778168 12.58410897 -14.67392397 O 12.63992840 14.84156049 -11.36381722 C 12.62612338 12.75298013 -13.41558363 O 13.42453768 16.11984718 -13.64634322 N 13.66550932 14.23876456 -11.65568857 N 13.66788982 15.02441500 -14.12561793 C 13.72449486 13.77329865 -13.14356077 O 13.91261129 14.72890890 -15.29015096 O 14.62490198 13.95618498 -10.94646490 N 15.13689613 13.13074343 -13.39821422 O 15.15513796 11.90533681 -13.46321937 O 16.06889439 13.92013825 -13.47655338 38 Lattice="41.684607719999995 0.0 0.0 0.0 41.684607719999995 0.0 0.0 0.0 41.684607719999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-363.6239971 molecule_idx=1989 crystal_idx=1718 pbc="F F F" H 17.73308908 23.30250961 -25.19748578 H 17.74910170 21.30819145 -23.70360280 H 18.51287272 17.42265676 -22.00581830 H 18.57788409 18.53239259 -20.58076029 C 18.68100943 22.86302665 -24.88684259 C 18.68493418 21.74408499 -24.04867987 O 18.70250599 19.44679040 -22.44735712 C 18.99401490 18.30845566 -21.57208301 H 19.62452710 21.28778964 -17.92570378 H 19.62866917 23.29684969 -16.43411618 H 19.88257224 24.29384172 -25.97487981 C 19.88808103 23.42026927 -25.32211230 C 19.90404934 21.17324392 -23.64211201 C 19.93290735 19.98070692 -22.77890745 C 20.54426287 18.23094891 -21.55174824 C 20.55996839 21.74042459 -17.59835822 C 20.57035673 22.85840442 -16.76438621 N 20.68367190 19.39246017 -19.33706527 H 20.76733009 17.31518432 -19.62533631 H 20.90827809 17.31518419 -22.05026456 N 20.99193791 19.39246009 -22.33853490 C 21.10525740 22.85840141 -24.91121516 C 21.11564773 21.74043846 -24.07724436 C 21.13131816 18.23095100 -20.12388111 C 21.74269419 19.98070922 -18.89668074 C 21.77152957 21.17325690 -18.03351158 C 21.78750157 23.42026880 -16.35351276 H 21.79303563 24.29384281 -15.70073715 H 22.04694426 23.29685062 -25.24148517 H 22.05108283 21.28779013 -23.74989153 C 22.68158557 18.30846069 -20.10353177 O 22.97310042 19.44679164 -19.22824064 C 22.99068200 21.74409395 -17.62691493 C 22.99460475 22.86301912 -16.78876110 H 23.09772687 18.53239397 -21.09484328 H 23.16273494 17.42265917 -19.66978164 H 23.92650819 21.30818615 -17.97199673 H 23.94252139 23.30250948 -16.47811492 20 Lattice="25.57750608 0.0 0.0 0.0 25.57750608 0.0 0.0 0.0 25.57750608" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.63121799 molecule_idx=1990 crystal_idx=1719 pbc="F F F" N 10.23764563 12.38607993 -12.42103796 H 10.52538366 11.39527122 -12.48200609 H 10.63317126 14.18594544 -13.38492293 H 10.63940821 12.74517886 -14.44174028 O 10.69632948 12.82830729 -11.12511606 C 10.96916591 13.14017976 -13.46843553 C 12.09191491 12.50571344 -10.91797089 H 12.24817508 11.41676881 -11.03539419 H 12.31331597 12.80003674 -9.88309043 C 12.46378028 13.03480588 -13.32168187 H 12.93996515 12.44831449 -15.30242667 H 12.95365843 14.34844410 -11.67542117 C 12.97613443 13.26942904 -11.91868433 C 13.30934144 12.68318520 -14.30108670 O 14.30922302 12.75871835 -11.75150591 C 14.79494090 12.62452253 -14.06319284 H 15.13848516 11.57023040 -14.04035107 N 15.11427494 13.36338673 -12.82506049 H 15.33831172 13.13903316 -14.87425719 H 16.06007181 13.10914604 -12.51931479 10 Lattice="17.104167359999998 0.0 0.0 0.0 17.104167359999998 0.0 0.0 0.0 17.104167359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-137.79830245 molecule_idx=1991 crystal_idx=1720 pbc="F F F" H 6.34541300 8.95969423 -7.91107087 H 7.23709944 7.39708861 -8.00439049 C 7.33538295 8.48795808 -7.91877532 H 7.89902484 8.76994642 -7.01939975 S 8.23143267 9.14796205 -9.37074478 O 8.56742208 10.58059150 -9.05995825 H 9.52137155 7.09894443 -9.17929259 C 9.75052251 8.16943609 -9.08680054 H 10.13708177 8.41095631 -8.08758523 H 10.47013907 8.47231217 -9.85687210 15 Lattice="26.57144952 0.0 0.0 0.0 26.57144952 0.0 0.0 0.0 26.57144952" Properties=species:S:1:pos:R:3 dft_energy_ryd=-310.29219855 molecule_idx=1992 crystal_idx=1720 pbc="F F F" H 12.26073714 13.90689479 -9.77017457 H 12.99984512 12.31332691 -10.12811673 C 13.10996234 13.39940538 -10.24532570 C 13.18544900 13.85002718 -11.68903169 O 13.16412652 15.03812011 -12.03137682 H 13.30766419 11.86055720 -12.33442846 S 13.27301528 14.61682773 -14.76139018 N 13.28386906 12.83404053 -12.63161699 S 13.39350202 14.56234566 -17.83104676 C 13.35087695 13.04181564 -14.00443875 C 13.39438610 13.82372433 -16.35522969 N 13.46412972 12.01567105 -14.81301904 N 13.48780512 12.47894294 -16.09846059 H 13.57357282 11.80024715 -16.85192968 H 14.01981215 13.72680693 -9.72316789 42 Lattice="36.42578856 0.0 0.0 0.0 36.42578856 0.0 0.0 0.0 36.42578856" Properties=species:S:1:pos:R:3 dft_energy_ryd=-287.47858404 molecule_idx=1993 crystal_idx=1721 pbc="F F F" H 15.14776167 17.74204497 -17.82733249 H 15.51382239 16.23831089 -20.01060896 H 15.70982406 17.96984931 -20.47124434 C 16.08014125 17.16012285 -19.82354086 C 16.11282662 17.54266871 -18.30746087 H 16.10650429 15.93650484 -15.79228446 H 16.39325200 19.63001743 -18.78717526 H 16.47424047 19.54202343 -15.70627002 H 16.68585602 21.03343602 -16.65784458 C 16.81037754 15.64875788 -16.57429812 C 16.87168252 16.34055268 -17.77756701 C 17.03351284 18.80855982 -18.43329518 C 17.21307607 20.17501791 -16.21618158 H 17.63788630 13.99222743 -15.45261907 C 17.62640242 16.94202244 -19.91985100 C 17.68083540 14.56130760 -16.38193609 H 17.72480507 20.96674003 -19.68187698 C 17.79895159 15.97150594 -18.77245877 H 17.91964846 20.54773643 -15.46166522 C 17.92860211 19.39243795 -17.29347188 H 18.01866076 16.60712932 -20.88737632 H 18.01274355 19.01268911 -20.41236779 C 18.08278214 18.38576689 -19.51144131 H 18.31200781 22.10676297 -18.45791039 C 18.58615022 21.22590640 -19.05696994 C 18.60311416 14.19919473 -17.37007565 C 18.67310380 14.91029977 -18.57987177 N 18.71093614 18.22448749 -16.74172069 C 19.05697515 20.10241950 -18.12498988 H 19.27543121 13.35803072 -17.19830424 C 19.43929469 18.74733407 -18.81937562 H 19.39956232 14.63234610 -19.34496240 H 19.40883544 21.52812430 -19.72255511 N 19.55503111 17.85919208 -17.59736013 H 19.80008369 21.52420425 -16.66417372 C 20.18317785 20.67627014 -17.24972570 H 20.57543213 19.29783702 -20.57681936 C 20.68431199 18.67760925 -19.67481080 H 20.59726614 19.93505813 -16.55698311 H 20.87360950 17.63978169 -19.98387171 H 20.99725689 21.05479533 -17.88476496 H 21.55986250 19.02855440 -19.11022515 23 Lattice="27.76431924 0.0 0.0 0.0 27.76431924 0.0 0.0 0.0 27.76431924" Properties=species:S:1:pos:R:3 dft_energy_ryd=-199.97862085 molecule_idx=1994 crystal_idx=1722 pbc="F F F" H 11.38221638 13.38818817 -14.99742626 H 11.72869420 15.63393474 -13.61662691 C 12.29223398 13.97713569 -14.91441981 C 12.46573237 15.10829253 -14.21992534 H 12.77935312 11.28549285 -14.07941422 H 13.37892380 15.27264286 -11.51571210 H 13.60565183 13.16146700 -16.51667815 C 13.63880007 13.58511385 -15.50288851 C 13.81624082 11.24167389 -14.44117656 H 13.82225123 10.76142177 -15.43020366 C 13.93229215 15.49205746 -14.32489805 H 14.13535657 16.56892598 -14.40978023 O 14.35239887 14.84555451 -15.55156585 H 14.38555028 10.62034207 -13.73932225 C 14.41818945 12.64412008 -14.53372662 C 14.41957936 15.48546121 -11.79715901 O 14.50131260 12.68745384 -12.11315029 C 14.54706967 13.33124131 -13.16042585 H 14.55645377 16.57594649 -11.83678841 C 14.74585253 14.86060902 -13.15387316 H 15.06668982 15.07257085 -11.01421436 H 15.44176943 12.58587995 -14.94491712 H 15.80702169 15.03410790 -13.40534141 15 Lattice="26.48444904 0.0 0.0 0.0 26.48444904 0.0 0.0 0.0 26.48444904" Properties=species:S:1:pos:R:3 dft_energy_ryd=-206.95202872 molecule_idx=1995 crystal_idx=1723 pbc="F F F" H 11.45398070 15.34069917 -10.98592633 O 11.75210092 14.31801119 -13.49934100 C 12.39653938 14.13684087 -12.47053899 C 12.47686449 15.12668464 -11.32285201 H 12.91295954 16.06109032 -11.69885282 H 13.06445008 14.76108172 -10.46998440 H 13.07623776 11.79914839 -16.05185753 O 13.14714716 12.01114436 -13.25013752 N 13.06503631 12.93468787 -12.18570625 H 13.96067081 13.02128181 -11.69875239 H 13.65419898 10.43360839 -15.07543385 C 13.90445094 11.44416635 -15.42074283 C 14.05151998 12.39105862 -14.26311753 O 14.81080654 13.33366809 -14.15389787 H 14.82815118 11.44194301 -16.00797343 31 Lattice="38.30661828 0.0 0.0 0.0 38.30661828 0.0 0.0 0.0 38.30661828" Properties=species:S:1:pos:R:3 dft_energy_ryd=-257.1701611 molecule_idx=1996 crystal_idx=1724 pbc="F F F" H 15.61257324 18.48090876 -19.09211241 H 16.47893851 19.75205733 -18.19818734 H 16.12321196 20.69706159 -20.97299805 C 16.61443256 18.87785580 -18.85689094 H 16.84105707 21.29760487 -23.54141996 N 16.98265562 20.15886614 -21.01713855 H 17.15275000 18.11484677 -18.28053017 C 17.39577195 19.21227914 -20.08394665 C 17.86486788 21.18728385 -23.15430325 C 17.93497413 20.22803014 -22.01108026 H 18.45820956 17.27773222 -16.04854588 H 18.22322643 22.18781285 -22.86129430 H 18.51032074 20.82213526 -23.96208659 C 18.60268946 18.74752618 -20.56971682 H 18.63283514 16.30707732 -17.52657279 N 18.92391795 19.37714020 -21.76534793 H 19.00748841 16.83243649 -19.66054700 C 19.19167102 16.84575496 -16.75006220 C 19.53967220 17.76123005 -19.92370457 H 19.78673146 16.10390188 -16.19236471 C 20.04270234 17.89505078 -17.38186013 C 20.20709705 18.30765703 -18.68995341 H 20.30484723 17.49919358 -20.66936133 N 20.87849569 18.72603196 -16.63928056 H 21.01202790 18.68642945 -15.63389433 N 21.11084352 19.36486210 -18.75591981 C 21.50168436 19.59402819 -17.50957609 H 22.07192672 21.25656185 -16.25793967 C 22.48603453 20.62398943 -17.05864019 H 22.74586952 21.26319153 -17.90997718 H 23.41150911 20.16449547 -16.67578000 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=1997 crystal_idx=1724 pbc="F F F" H 4.53533557 4.40739131 -4.74528236 O 4.75971843 5.22662706 -5.22072375 H 5.70494600 5.36598165 -5.03399391 19 Lattice="24.76290852 0.0 0.0 0.0 24.76290852 0.0 0.0 0.0 24.76290852" Properties=species:S:1:pos:R:3 dft_energy_ryd=-235.56806231 molecule_idx=1998 crystal_idx=1725 pbc="F F F" O 11.14887762 14.49861039 -13.00959727 H 11.34777876 14.10623154 -9.60113798 H 11.46273646 13.09992834 -15.11588410 C 11.71119797 13.48888722 -12.58352581 H 11.78282297 9.69546304 -12.60383918 H 11.92408338 11.37291155 -15.17603974 N 11.94044773 12.29275214 -13.28093220 C 12.15499020 12.34587353 -14.72485745 H 12.16106513 15.27136108 -10.69422063 C 12.22324636 14.27389382 -10.24403237 N 12.27504978 13.29775179 -11.32037523 C 12.81501193 10.07161821 -12.69133822 N 12.86388383 11.51934219 -12.52216986 C 12.94182579 12.07293655 -11.23800631 H 13.13384446 14.16896331 -9.64291658 H 13.19322522 12.62925374 -14.96385007 H 13.22703001 9.79781148 -13.67064293 H 13.43721163 9.64271482 -11.89786008 O 13.48309633 11.58112086 -10.24619954 38 Lattice="40.26243564 0.0 0.0 0.0 40.26243564 0.0 0.0 0.0 40.26243564" Properties=species:S:1:pos:R:3 dft_energy_ryd=-302.39525748 molecule_idx=1999 crystal_idx=1726 pbc="F F F" H 14.95520261 17.47132156 -19.46561405 H 15.23122585 19.94608920 -19.03818355 H 15.42066518 18.34477884 -20.93870344 C 15.77402981 18.03389860 -19.94066423 C 16.10802443 19.28538957 -19.11394349 H 16.36519074 18.98095112 -18.08575622 H 16.78013969 16.26135383 -20.72293010 H 17.02773157 20.44067617 -20.71965467 C 17.01259977 17.13680682 -20.09867085 C 17.28953132 20.06330549 -19.71809465 H 17.30705992 16.74855204 -19.10881052 H 17.54902275 20.92533768 -19.08597895 H 17.94617693 18.24164641 -21.73324585 C 18.19307495 17.90743802 -20.71458686 C 18.51257072 19.14266365 -19.86383816 H 18.88621984 18.85112171 -18.87500893 H 19.08304043 17.26444820 -20.78268856 N 19.62064356 19.91881635 -20.51486971 O 19.55498944 20.20299127 -21.75817146 O 20.69524905 20.04725652 -18.49206931 N 20.62959823 20.33142646 -19.73537099 H 21.16722059 22.98577531 -19.46755090 H 21.36399552 21.39912564 -21.37527510 C 21.73770328 21.10756003 -20.38632780 C 22.05710351 22.34284409 -19.53571509 H 22.30407863 22.00857540 -18.51696797 H 22.70122747 19.32491864 -21.16424663 H 22.94317573 23.50169294 -21.14145134 C 22.96068831 20.18694383 -20.53222984 C 23.23765414 23.11342265 -20.15152638 H 23.22251515 19.80956216 -19.53055393 H 23.47009468 23.98887292 -19.52732570 H 23.88504390 21.26929727 -22.16449722 C 24.14225082 20.96482273 -21.13625108 C 24.47623607 22.21638028 -20.30961925 H 24.82957980 21.90545509 -19.31151712 H 25.01900395 20.30416001 -21.21205851 H 25.29502940 22.77890922 -20.78461932 44 Lattice="40.618163880000004 0.0 0.0 0.0 40.618163880000004 0.0 0.0 0.0 40.618163880000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-431.32572013 molecule_idx=2000 crystal_idx=1727 pbc="F F F" H 17.29104704 19.19651692 -17.71763143 H 17.28156832 22.07005538 -20.41796673 H 17.86641175 17.85559288 -23.05219640 H 17.84663807 19.78502102 -19.99409011 H 18.12126659 20.04020530 -16.38551235 C 18.22455981 19.69796785 -17.42547343 H 18.38205580 17.35690892 -21.40037263 C 18.34870354 21.80000135 -20.50339620 H 18.38389789 24.45161196 -21.20217666 N 18.42460754 20.86326268 -18.28919800 H 18.58813935 21.62715186 -21.56341301 C 18.61296344 20.51868367 -19.70502480 C 18.70794788 17.81391682 -22.34971491 H 19.04845575 18.95726765 -17.47290444 O 19.11100813 19.18774113 -22.12740190 N 19.18242723 22.90212617 -20.01441537 H 19.36091854 22.08957904 -16.86290247 C 19.36228841 24.02449075 -20.92888637 H 19.53463302 17.22801329 -22.77865931 C 19.56083412 21.69749887 -17.87013348 C 19.75835983 22.92725764 -18.77274403 H 19.86206672 23.67669263 -21.84752422 H 19.97684528 24.78454223 -20.43467377 C 19.99859458 19.96076076 -20.03339074 C 20.20231167 19.31456944 -21.25990263 H 20.37386858 19.20450837 -24.18492340 O 20.47768944 23.86076402 -18.36849391 H 20.91642001 20.22936591 -16.99081402 C 20.89817741 20.91204763 -17.85856204 C 21.08015850 20.15220593 -19.15538865 C 21.45396107 19.09349181 -24.00992430 C 21.48883772 18.87444412 -21.63003000 O 21.71595344 18.25514156 -22.85671333 H 21.70345719 21.65265410 -17.71205799 H 21.90383116 20.08881751 -23.86845705 H 21.93048849 18.59046283 -24.86006345 C 22.34205253 19.64903766 -19.51775894 C 22.57797632 19.02366144 -20.75456665 H 23.17299342 20.28250503 -17.89059525 O 23.44222011 19.78289799 -18.68475625 C 23.96987004 18.58263289 -21.12157223 H 23.98374907 18.13862297 -22.12207847 H 24.35103698 17.84794400 -20.39757523 H 24.66354480 19.43619478 -21.09080002 42 Lattice="39.15291492 0.0 0.0 0.0 39.15291492 0.0 0.0 0.0 39.15291492" Properties=species:S:1:pos:R:3 dft_energy_ryd=-414.89704317 molecule_idx=2001 crystal_idx=1728 pbc="F F F" H 15.51553430 17.60197338 -20.92948982 H 16.06026061 18.68608676 -18.62036099 H 15.88550992 16.90128351 -18.69992649 H 16.10325187 19.18363379 -22.86099674 C 16.51179460 17.75820755 -19.02379953 C 16.53109783 17.81818164 -20.53840710 O 16.95582227 19.11962078 -20.94942050 C 17.09720905 19.22132989 -22.36847476 H 17.22260500 17.04576332 -20.92869003 H 17.28854703 16.74032576 -16.71849314 H 17.30685084 21.35085054 -22.11419586 H 17.43760646 18.52982054 -16.70596768 H 17.64224191 20.76164704 -23.77706306 H 17.70642735 18.38244051 -22.75735293 C 17.77682749 20.53576275 -22.69872989 O 17.84737760 17.60293503 -18.53634851 C 17.87901385 17.59611895 -17.10669323 O 19.16732523 20.43296133 -22.37982111 C 19.31136841 17.46177454 -16.63072181 H 19.31099495 17.14335955 -15.56781937 H 19.32281621 22.46675356 -21.92389536 H 19.82675404 16.68282958 -17.22564519 H 19.83858456 22.00620475 -23.58172915 C 19.83813320 21.68775988 -22.51883488 O 19.98218442 18.71656428 -16.76973339 C 21.27051534 21.55344791 -22.04290005 O 21.30217566 21.54661420 -20.61324401 C 21.37268515 18.61376138 -16.45082239 H 21.44312918 20.76711204 -16.39221995 H 21.50732791 18.38792496 -15.37248128 H 21.71195186 20.61974355 -22.44355796 H 21.84271585 17.79869685 -17.03536405 H 21.86103643 22.40923761 -22.43105264 H 21.92695148 22.10379267 -18.22087221 C 22.05234236 19.92820331 -16.78104977 O 22.19371385 20.02994508 -18.20010978 C 22.61846773 21.33137708 -18.61114369 C 22.63775969 21.39134799 -20.12577824 H 23.04633171 19.96593429 -16.28855671 H 23.26406474 22.24827894 -20.44963185 H 23.08929025 20.46345582 -20.52919467 H 23.63404772 21.54758272 -18.22005603 16 Lattice="32.629096080000004 0.0 0.0 0.0 32.629096080000004 0.0 0.0 0.0 32.629096080000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-241.85198073 molecule_idx=2002 crystal_idx=1728 pbc="F F F" H 13.60596866 17.18189445 -12.74070963 O 13.96519288 15.50606376 -14.80109344 H 14.38245467 15.65455156 -12.22358873 C 14.56111605 16.70475486 -12.48646775 C 15.01849069 16.13151123 -14.73235193 H 15.06577331 17.23905195 -11.67709866 O 15.46985457 16.78669195 -13.62498435 C 15.95044231 16.27457636 -15.82846473 C 16.67581269 16.35167835 -16.79778894 O 17.15641262 15.83957241 -19.00126334 H 17.56048256 15.38720207 -20.94916735 C 17.60767738 16.49470470 -17.89390296 C 18.06514107 15.92150129 -20.13979688 H 18.24380177 16.97171387 -20.40267130 O 18.66115166 17.12023643 -17.82517049 H 19.02029495 15.44436259 -19.88554737 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2003 crystal_idx=1729 pbc="F F F" O 4.82712506 4.75256546 -5.25827199 H 5.05270956 4.57986737 -4.32712760 H 5.12016537 5.66756719 -5.41460042 19 Lattice="26.95326732 0.0 0.0 0.0 26.95326732 0.0 0.0 0.0 26.95326732" Properties=species:S:1:pos:R:3 dft_energy_ryd=-280.39470082 molecule_idx=2004 crystal_idx=1729 pbc="F F F" H 10.40553998 14.62550561 -11.63796907 O 10.65441594 13.33716691 -14.25206970 H 11.24912862 13.02858123 -11.54537732 C 11.34535541 14.08631114 -11.81740036 S 11.62645057 14.20290744 -13.58743644 O 11.71094609 15.61526127 -13.94074327 H 12.17898903 14.57544883 -11.30075379 H 12.41554082 11.95018495 -15.10319534 C 13.24787400 13.45609941 -13.82964660 C 13.33907897 12.35271832 -14.68689232 O 14.29618556 15.06756196 -12.39751045 C 14.41610311 14.00395242 -13.26285676 C 14.58359359 11.79950027 -15.00038176 H 14.64893614 10.94542467 -15.67317346 H 15.18764495 15.33451787 -12.10539432 C 15.66247020 13.44608206 -13.58023987 C 15.74358894 12.35488916 -14.44715542 H 16.56658957 13.87989133 -13.14444645 H 16.72210065 11.93852723 -14.68788949 23 Lattice="24.0730434 0.0 0.0 0.0 24.0730434 0.0 0.0 0.0 24.0730434" Properties=species:S:1:pos:R:3 dft_energy_ryd=-152.78949112 molecule_idx=2005 crystal_idx=1730 pbc="F F F" H 9.82999068 11.38567481 -12.89206592 H 9.80985251 12.51357627 -10.74902865 H 9.99041143 13.74478202 -12.01797522 C 10.50151752 12.91107156 -11.51254240 C 10.79442251 11.77327589 -12.52351500 H 10.99490742 10.27285275 -10.95147132 H 11.09296141 13.04225931 -14.27533877 C 11.57638428 10.66081757 -11.80317317 C 11.61493150 12.23273041 -13.74211552 N 11.67965779 13.46168259 -10.81797506 H 11.70264266 11.36841521 -14.43866536 H 11.77291811 9.82113337 -12.49014191 H 12.06255805 11.93665583 -9.42847608 H 12.21992607 13.97652224 -11.51814825 C 12.56096025 12.40152956 -10.29837794 C 12.89650235 11.27727037 -11.30919567 N 12.93516051 12.74258856 -13.32388085 H 13.47503683 13.01776769 -14.14614764 H 13.48396849 12.87617522 -9.93205101 H 13.50049490 10.51488499 -10.79019515 C 13.70351101 11.76402765 -12.52851045 H 13.98238762 10.86899670 -13.12866191 H 14.63452602 12.25093924 -12.19797663 23 Lattice="26.54710632 0.0 0.0 0.0 26.54710632 0.0 0.0 0.0 26.54710632" Properties=species:S:1:pos:R:3 dft_energy_ryd=-255.9649578 molecule_idx=2006 crystal_idx=1731 pbc="F F F" H 10.64859010 13.55548495 -14.61781581 H 10.91961347 14.49752698 -12.44313007 H 11.28250807 11.97829542 -14.07363330 H 11.50953994 12.95822320 -11.78309728 C 11.55866419 12.94712192 -14.51360626 C 11.82276489 13.90717194 -12.24084531 H 11.99612215 12.78239492 -15.50349824 H 12.01203364 15.66764427 -14.30375483 H 12.44010128 14.46900215 -11.52692324 C 12.53529515 13.69003881 -13.58675038 C 12.92164056 15.06769026 -14.15594095 H 13.43676723 14.96108665 -15.11720648 H 13.57800346 15.60046601 -13.45217694 H 13.61296347 12.54384815 -11.28691357 N 13.78235173 12.85467856 -13.38138106 C 14.38177519 12.77443592 -12.03148175 S 14.54703955 12.74272104 -16.03810929 C 14.65493010 12.53197533 -14.39224783 H 14.84127846 13.74514255 -11.76997596 H 14.99379150 10.67901487 -11.92268123 C 15.43892938 11.67359870 -12.06546512 S 16.13364834 11.79774163 -13.74679184 H 16.21706257 11.84011016 -11.31198764 34 Lattice="32.00437548 0.0 0.0 0.0 32.00437548 0.0 0.0 0.0 32.00437548" Properties=species:S:1:pos:R:3 dft_energy_ryd=-297.86369232 molecule_idx=2007 crystal_idx=1732 pbc="F F F" H 12.56513831 16.06311047 -16.68800112 H 13.18929640 17.39833641 -19.06213239 H 13.28409904 17.68234358 -16.64975410 H 13.37496222 15.63917406 -18.93678129 C 13.43398755 16.65257453 -17.00903573 C 13.70994152 16.59945111 -18.52022310 O 13.99768874 16.60733639 -14.27597147 N 14.67552215 16.11951130 -16.40755106 H 14.76609234 14.02167017 -18.17572965 C 14.88444865 16.23711449 -15.06720675 C 15.24139992 16.71729231 -18.60732640 H 15.52246379 14.22869813 -13.34333409 H 15.56162893 17.75580681 -18.44207066 H 15.66222828 16.38153497 -19.56104310 C 15.72056228 15.84078211 -17.42860200 C 15.75765682 14.35267796 -17.83934341 H 15.92823775 13.71632698 -14.99703088 H 16.07338546 13.71631487 -17.00459326 C 16.24396611 14.35268528 -14.16228587 C 16.28104769 15.84078804 -14.57301061 H 16.33938618 16.38153582 -12.44056594 H 16.43998415 17.75580835 -13.55953690 H 16.47915945 14.22870077 -18.65828800 C 16.76022099 16.71729684 -13.39428980 C 17.11727050 16.23713947 -16.93450609 H 17.23552433 14.02168238 -13.82590042 N 17.32608696 16.11951147 -15.59403756 O 18.00385979 16.60726812 -17.72559182 C 18.29167247 16.59945053 -13.48138912 C 18.56762564 16.65259043 -14.99257331 H 18.62665466 15.63918115 -13.06484165 H 18.71751911 17.68235116 -15.35186339 H 18.81232304 17.39834643 -12.93948149 H 19.43647040 16.06311839 -15.31361919 23 Lattice="39.181280040000004 0.0 0.0 0.0 39.181280040000004 0.0 0.0 0.0 39.181280040000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-466.99978722 molecule_idx=2008 crystal_idx=1733 pbc="F F F" H 13.88695002 16.71503432 -18.79799132 C 14.84564658 17.07981961 -19.16015813 S 15.00690140 17.91753139 -20.67617374 N 15.96939793 16.92723040 -18.50201914 C 16.71377892 18.02566281 -20.30925250 N 17.04461322 17.46841600 -19.15382383 S 17.82638501 18.79139879 -21.41715563 H 18.68645463 21.17715188 -20.03662259 H 18.90458085 19.15493099 -18.55458041 C 19.40667305 18.48757526 -20.54046359 H 19.41387097 17.42984209 -20.24988373 C 19.65306157 20.88139485 -19.60162696 C 19.66359494 19.37548839 -19.31985279 H 19.79523070 21.46211850 -18.67986095 H 20.16334721 18.65778590 -21.31959423 H 20.63656755 19.07578291 -18.89970464 S 20.85857117 21.48256986 -20.84395623 C 22.34261135 21.62877554 -19.92913750 S 22.65020072 20.99501186 -18.32246264 N 23.38298120 22.25972539 -20.45123473 C 24.24372251 21.67356901 -18.47690976 N 24.46569127 22.28003607 -19.61986421 H 24.98497647 21.59895751 -17.68348001 17 Lattice="26.77005828 0.0 0.0 0.0 26.77005828 0.0 0.0 0.0 26.77005828" Properties=species:S:1:pos:R:3 dft_energy_ryd=-305.02761618 molecule_idx=2009 crystal_idx=1734 pbc="F F F" H 11.46184736 10.56831630 -12.99042072 H 11.49507730 12.21551837 -14.87759049 C 12.14568276 11.41546441 -12.95850514 C 12.15673232 12.33095123 -14.02007903 O 12.12205745 15.56864803 -15.20436397 H 12.97206861 10.84389123 -11.04728255 C 13.00047495 11.57400363 -11.85621677 C 13.04555516 13.39646441 -13.92912303 S 13.27431913 14.68753100 -15.12776098 O 13.85450971 14.16725400 -16.35244050 C 13.88430241 12.65614493 -11.78451935 C 13.89893329 13.57213562 -12.83631157 N 14.48766867 15.40525898 -14.16485053 H 14.55395171 12.79985555 -10.93749838 C 14.75165980 14.79275433 -12.93553094 H 14.87105500 16.31856539 -14.40220497 O 15.54986646 15.21300480 -12.10106320 24 Lattice="32.96799576 0.0 0.0 0.0 32.96799576 0.0 0.0 0.0 32.96799576" Properties=species:S:1:pos:R:3 dft_energy_ryd=-251.8069897 molecule_idx=2010 crystal_idx=1735 pbc="F F F" H 13.37567618 16.61279340 -13.26486569 H 14.15910869 17.21375492 -14.75886005 N 14.18716879 16.69625333 -13.86723796 H 14.80526083 15.29518890 -11.84859520 C 15.16739338 15.75357104 -13.82418806 O 15.26092484 17.21200177 -16.19815811 N 15.18158048 14.92886529 -12.71806044 H 15.34870447 17.14040402 -18.56872529 C 16.06808989 16.29907328 -15.89524666 H 15.95457505 15.55621039 -19.14040620 N 16.10401888 15.54888013 -14.74031235 H 16.02330522 14.36620201 -12.63535099 C 16.22510669 16.60337083 -18.94522497 H 16.54577963 17.05923012 -19.89319894 H 16.89945782 18.65382991 -17.19170849 O 17.09173308 15.90906211 -16.71320918 C 17.39061743 16.67184131 -17.95347016 C 17.76344575 18.11191748 -17.59066273 H 18.12658597 18.62982730 -18.48921756 H 18.35558616 14.89110201 -18.74440374 H 18.56953828 18.10775460 -16.84364611 C 18.60834811 15.93568594 -18.51752703 H 18.93308398 16.43139746 -19.44354092 H 19.43653844 15.95341066 -17.79581139 14 Lattice="22.03736976 0.0 0.0 0.0 22.03736976 0.0 0.0 0.0 22.03736976" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.54871038 molecule_idx=2011 crystal_idx=1736 pbc="F F F" O 9.30809104 12.57120348 -10.68339650 H 9.81674585 10.37895826 -12.10091029 H 10.93651017 10.67986187 -9.49748377 H 10.26153313 8.74140134 -10.56953453 C 10.88285421 10.23938054 -11.88013515 S 10.73742005 12.58092814 -10.40642847 O 11.06235048 11.65285443 -9.14819845 N 10.98592469 9.45916966 -10.61415385 H 11.34901361 9.71263242 -12.72862870 O 11.43925926 13.83367516 -10.22419100 H 11.41715558 12.21146113 -12.64077134 C 11.53621992 11.61875402 -11.72456640 H 11.89296532 8.99147084 -10.54419105 H 12.60215134 11.55644338 -11.46560524 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2012 crystal_idx=1737 pbc="F F F" O 4.69337794 4.94176710 -5.24577604 H 4.80458138 5.65235805 -4.58985405 H 5.50204068 4.40587485 -5.16436992 14 Lattice="20.181147839999998 0.0 0.0 0.0 20.181147839999998 0.0 0.0 0.0 20.181147839999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-84.42173716 molecule_idx=2013 crystal_idx=1737 pbc="F F F" H 8.42842704 10.57993229 -11.74626572 H 8.92796141 8.79400456 -10.04170814 H 9.09729910 11.44925237 -9.48034200 C 9.46319107 10.44184368 -11.40735800 C 9.79966882 9.14385315 -10.61667726 H 9.94641728 9.66882256 -7.84446593 C 9.93538168 11.26087114 -10.16936393 H 10.14188597 10.58000654 -12.26089630 H 10.24229705 8.29613579 -11.15808170 H 10.48555617 12.19796706 -10.32588009 C 10.73444871 10.01312865 -9.70660174 N 10.86723267 9.80481760 -8.27089335 H 11.42306977 8.97060222 -8.06737327 H 11.74556115 10.03716024 -10.14249034 16 Lattice="27.2466558 0.0 0.0 0.0 27.2466558 0.0 0.0 0.0 27.2466558" Properties=species:S:1:pos:R:3 dft_energy_ryd=-329.20288722 molecule_idx=2014 crystal_idx=1738 pbc="F F F" O 10.75475939 12.74930527 -14.91980606 H 11.51544583 17.11537414 -14.92961545 N 11.82368922 12.51049910 -14.39956867 N 11.99688404 15.34781784 -14.54796110 O 12.21553161 11.00879629 -14.09675214 O 12.31550829 16.71252139 -14.53964499 C 12.88385755 13.21413339 -13.96253336 C 12.97450565 14.65459864 -14.05318214 N 13.42030463 11.03013508 -13.52218875 C 13.84224164 12.28820501 -13.42444185 H 13.90199387 15.11049228 -13.69045889 C 15.12802160 12.52006950 -12.79914814 N 15.59087284 13.71835223 -12.65094350 H 15.67496148 11.63510638 -12.45132306 O 16.83681090 13.69159792 -12.00759542 H 17.06976863 14.63815267 -11.94999363 9 Lattice="15.77587536 0.0 0.0 0.0 15.77587536 0.0 0.0 0.0 15.77587536" Properties=species:S:1:pos:R:3 dft_energy_ryd=-155.79316338 molecule_idx=2015 crystal_idx=1739 pbc="F F F" H 7.20434164 6.20222827 -9.20530543 H 7.03241566 6.61577539 -7.51385151 H 7.27889847 8.82062913 -5.93735813 N 7.24147326 6.89572701 -8.46768644 O 7.99217459 8.24973049 -6.28332312 C 8.10657779 7.93949273 -8.67434834 N 8.25819000 8.82293598 -7.57769017 O 8.66733737 8.20479394 -9.74437221 H 9.19775119 9.22784699 -7.57522463 8 Lattice="19.94597136 0.0 0.0 0.0 19.94597136 0.0 0.0 0.0 19.94597136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-114.2665721 molecule_idx=2016 crystal_idx=1740 pbc="F F F" O 8.62697365 9.21052989 -10.78733855 H 8.72573676 11.57826248 -10.05552744 N 9.62170941 11.11381097 -9.93311672 C 9.57745194 9.74730083 -10.20697904 H 10.16472473 11.42599334 -9.13305419 N 10.69521644 9.03792258 -9.77107229 H 10.75427108 8.10037084 -10.15995803 H 11.58050052 9.53239363 -9.69953834 12 Lattice="19.26377964 0.0 0.0 0.0 19.26377964 0.0 0.0 0.0 19.26377964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-139.39058442 molecule_idx=2017 crystal_idx=1740 pbc="F F F" O 7.73157781 8.11083204 -10.59819898 H 8.59129764 8.36410101 -8.13607721 C 8.62421030 8.82742868 -10.14168880 N 8.87856904 9.08664303 -8.78947196 H 9.31679959 9.81208848 -11.81599847 N 9.57832480 9.54383483 -10.87204747 H 9.83944528 11.46665200 -9.97478929 H 10.15480716 10.48131327 -7.80075181 C 10.16854994 9.76468991 -8.63190776 C 10.30951657 10.46822995 -10.00179414 H 10.99413402 9.04780451 -8.47982012 H 11.35986257 10.57347701 -10.30454879 26 Lattice="34.202090160000004 0.0 0.0 0.0 34.202090160000004 0.0 0.0 0.0 34.202090160000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-503.02515903 molecule_idx=2018 crystal_idx=1741 pbc="F F F" H 13.71943193 15.36521498 -17.06909815 H 13.95255586 15.80453100 -18.79036949 C 14.43286025 15.36294756 -17.90545591 H 14.71996484 14.32559650 -18.12947846 S 15.07962055 17.86893767 -17.15937523 H 15.51082049 20.18608212 -15.56037610 C 15.67907773 16.17678551 -17.52799516 H 15.74478109 20.64202302 -17.27625767 C 16.22200359 20.18258527 -16.39876910 S 16.39201681 15.33962925 -16.06250747 C 16.63333576 18.73955819 -16.72539543 S 16.77973663 16.11260814 -18.99557845 H 17.10944372 20.76922009 -16.12150707 S 17.41629268 18.08664902 -15.20058152 S 17.80137510 18.85917409 -18.13416500 H 17.80930301 15.72038415 -13.63575661 C 17.85756135 16.37894817 -15.70050966 C 18.21821098 17.10012675 -18.43527292 C 18.52057415 15.73608584 -14.47405398 H 18.74069978 17.55050324 -20.49366715 H 18.81643962 14.70446028 -14.71178269 S 19.11360424 16.32792518 -17.03436485 C 19.21085780 17.10274627 -19.60666337 H 19.41454091 16.30743991 -14.18626368 H 19.51557086 16.07236237 -19.83962054 H 20.10094484 17.68910017 -19.33675885 34 Lattice="41.09777784 0.0 0.0 0.0 41.09777784 0.0 0.0 0.0 41.09777784" Properties=species:S:1:pos:R:3 dft_energy_ryd=-768.72502042 molecule_idx=2019 crystal_idx=1742 pbc="F F F" H 15.44015019 18.84738567 21.83587757 H 16.18349788 20.40212622 22.36674436 C 16.36659507 19.34449025 22.13684051 H 16.76156995 18.87393966 23.04872229 O 17.28921309 18.54184791 20.02610118 C 17.37926615 19.21603693 21.03500265 O 18.08530293 21.84314737 18.95876847 O 18.51048057 19.98688544 21.34141237 H 19.17525550 19.54515552 19.41207982 N 19.13426787 22.30524804 19.40573163 C 19.53550793 20.01600813 20.33550743 O 19.55695292 23.46494132 19.30533783 N 19.93299843 21.40472923 20.12710410 O 20.19359623 23.55806061 22.17938687 H 20.70954634 18.82590203 21.78092170 C 20.86206819 19.42300320 20.87164407 C 21.21482519 21.60958131 20.67275329 N 21.13386302 24.00951205 21.52467334 O 21.46073198 18.62508078 19.83597119 N 21.77107829 20.55064308 21.14611227 O 21.55306796 25.15575837 21.48852689 C 21.91818521 22.93436442 20.70585480 C 22.15158850 17.48782475 20.26929480 O 22.15737820 17.11558205 21.42807798 N 22.31196030 23.39914978 19.25688011 O 22.17727245 22.52273631 18.40174625 H 22.32649958 16.99061395 18.17219266 O 22.75391298 24.52753271 19.12416520 C 22.87423712 16.85714956 19.11237797 H 23.04637168 15.79753403 19.32494642 O 23.23054257 22.86069522 22.69615938 N 23.29553594 22.73618171 21.48184317 H 23.84837117 17.35959838 19.01040078 O 24.26036160 22.46361109 20.78288957 10 Lattice="17.35463772 0.0 0.0 0.0 17.35463772 0.0 0.0 0.0 17.35463772" Properties=species:S:1:pos:R:3 dft_energy_ryd=-143.41729878 molecule_idx=2020 crystal_idx=1743 pbc="F F F" H 7.53363206 7.30110901 -8.05422086 H 7.65974855 9.95537059 -9.70998548 H 7.49718645 10.04064929 -7.92363905 C 8.20515324 9.90754803 -8.75675986 N 8.15858671 7.44892558 -8.85582197 H 8.89717121 6.71937641 -8.83578163 H 8.97492291 10.68700441 -8.71736964 N 8.88815144 8.63181241 -8.64532490 N 10.22763525 8.61056756 -8.61821807 O 10.71991818 7.45974271 -8.64498451 17 Lattice="26.667711 0.0 0.0 0.0 26.667711 0.0 0.0 0.0 26.667711" Properties=species:S:1:pos:R:3 dft_energy_ryd=-293.67694088 molecule_idx=2021 crystal_idx=1744 pbc="F F F" O 10.95365868 12.14335605 -12.71223872 H 11.43946160 11.50806131 -15.20621609 H 12.11738202 13.81987824 -11.25153595 C 12.05810475 12.62558101 -12.92038361 H 12.36600936 10.30693031 -14.24813934 C 12.42827587 11.24944397 -14.80664888 N 12.57874702 13.68394888 -12.15079449 H 12.96197158 15.45935463 -14.08610774 O 12.90965580 12.31287720 -13.93140030 H 13.17435277 11.18277461 -15.60433494 N 13.90776320 15.72047418 -13.82069599 N 13.92226563 13.96924442 -12.16934819 H 14.47532130 16.10831274 -14.56852646 C 14.56117923 14.84143617 -13.00200446 N 14.88290555 13.24988250 -11.46821591 N 15.87326592 14.71326313 -12.81907920 N 16.01569949 13.73120037 -11.86034941 19 Lattice="33.78936708 0.0 0.0 0.0 33.78936708 0.0 0.0 0.0 33.78936708" Properties=species:S:1:pos:R:3 dft_energy_ryd=-400.37747516 molecule_idx=2022 crystal_idx=1745 pbc="F F F" H 14.10412241 19.01313804 -19.98718175 H 14.51952229 17.45203575 -19.25287193 N 14.67450052 18.44908425 -19.37026890 C 15.57607132 19.04149337 -18.55345041 O 15.60922481 16.28273341 -17.89649614 N 15.84728969 20.34683569 -18.54205185 C 16.42003631 18.41268977 -17.57116723 N 16.44021381 17.01115201 -17.26954353 N 16.74885994 14.22057090 -16.57496608 O 16.84601030 20.49416991 -17.56163557 N 17.18698072 19.31138319 -16.97967489 O 17.28510785 13.15289970 -15.91271419 N 17.31299169 16.62714295 -16.39035939 C 17.39554084 15.28781773 -16.08880928 N 18.28902938 13.52675289 -14.98527193 C 18.34962550 14.84196237 -15.09480891 N 19.14920749 15.65941770 -14.34831429 H 19.26904376 16.60313951 -14.70479833 H 19.94843374 15.23739318 -13.88742772 16 Lattice="27.35498304 0.0 0.0 0.0 27.35498304 0.0 0.0 0.0 27.35498304" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.35979148 molecule_idx=2023 crystal_idx=1746 pbc="F F F" H 10.46853495 11.40195747 -13.80477765 C 11.47242562 11.60124186 -14.19158161 H 12.14556060 10.75226124 -14.00417502 H 11.45124979 11.81100253 -15.27121363 O 11.93290789 12.77407062 -13.46709838 C 13.17358444 13.18343836 -13.79693813 N 13.52972780 15.26495405 -12.33352597 N 13.94843809 12.56750650 -14.69175320 C 13.84359839 14.32602303 -13.23967926 H 14.36161844 16.95470235 -11.43832981 C 14.52889024 16.14672584 -12.15218517 N 15.12864216 13.27479133 -14.74058359 C 15.11206608 14.33569664 -13.88780838 N 15.75729580 16.17686621 -12.75182948 N 16.07298165 15.24402107 -13.65148684 H 15.86567935 12.97794223 -15.37023509 22 Lattice="29.56783284 0.0 0.0 0.0 29.56783284 0.0 0.0 0.0 29.56783284" Properties=species:S:1:pos:R:3 dft_energy_ryd=-353.80120568 molecule_idx=2024 crystal_idx=1747 pbc="F F F" O 13.04932624 12.63608834 -15.45405482 H 12.90737110 14.95919107 -15.40715284 H 13.12378245 15.43442996 -16.96354811 N 13.60823066 15.30525367 -16.07319989 H 14.24502201 16.71679011 -15.42462699 C 14.15631614 12.89229739 -15.90710550 O 14.64855752 17.58470034 -15.05161684 N 14.68399192 15.88568090 -11.92802253 C 14.67731520 14.29881227 -16.20365677 O 14.83411449 14.51044006 -11.70055015 H 14.70104368 11.07041472 -15.95286080 H 15.06303764 14.30432951 -17.23303775 C 15.02958266 16.07353870 -13.19574652 C 15.03351026 17.47644342 -13.75792173 O 15.10112626 11.93879844 -16.17700388 C 15.27652554 13.91985107 -12.84382057 H 15.45005296 12.84970245 -12.78559134 C 15.42058708 14.84754792 -13.83731597 O 15.39576023 18.43946839 -13.09989558 C 15.86473798 14.64491909 -15.25527674 H 16.32099752 15.57063145 -15.63007440 H 16.61314454 13.84480478 -15.32205421 15 Lattice="23.66222544 0.0 0.0 0.0 23.66222544 0.0 0.0 0.0 23.66222544" Properties=species:S:1:pos:R:3 dft_energy_ryd=-149.90199525 molecule_idx=2025 crystal_idx=1748 pbc="F F F" H 9.62869652 12.47797720 -13.73257970 H 9.86917406 13.33796325 -11.36684332 C 10.47843933 12.18620144 -13.10806105 C 10.60396443 12.66212452 -11.80024795 H 11.18094828 13.34478525 -9.29196056 N 11.36635909 11.35869671 -13.67860825 C 11.71727729 12.22445056 -11.06625925 C 11.95608297 12.65146388 -9.64287717 H 11.97579189 11.76787603 -8.98770656 C 12.41584433 11.01207333 -12.88680018 N 12.63150169 11.39431053 -11.60412182 H 12.94143685 13.13296122 -9.55977114 H 13.19638330 9.83481995 -14.38111680 N 13.35902068 10.20093405 -13.45210900 H 14.12312669 9.85740955 -12.88498454 26 Lattice="25.44933384 0.0 0.0 0.0 25.44933384 0.0 0.0 0.0 25.44933384" Properties=species:S:1:pos:R:3 dft_energy_ryd=-361.46066293 molecule_idx=2026 crystal_idx=1749 pbc="F F F" O 10.46355881 13.34671218 -13.95499117 H 10.66344385 10.84668452 -13.06123341 O 10.76348239 12.12459488 -14.74263046 H 11.03635626 12.93875865 -11.75731332 H 11.23622040 15.19430171 -13.73765596 C 11.33698471 11.11891505 -13.88853844 H 11.41130083 10.28703332 -14.61097462 C 11.59262252 14.25087349 -14.17173710 H 11.75664283 14.33355167 -15.25670537 C 12.09163728 12.88254879 -11.47243807 H 12.19570139 12.96908991 -10.38429449 N 12.60704875 11.56238128 -11.88996603 N 12.65426292 11.42833568 -13.32527367 N 12.78841791 14.01434477 -12.11740503 N 12.83562962 13.88029888 -13.55271280 H 13.24697877 12.47359040 -15.05838418 C 13.35104237 12.56013208 -13.97024077 H 13.68603231 11.10912633 -10.18597233 C 13.85005445 11.19180515 -11.27094030 H 14.03138415 15.15564803 -10.83170930 C 14.10569792 14.32376389 -11.55414284 H 14.20645531 10.24837640 -11.70502114 H 14.40632343 12.50392395 -13.68536555 O 14.67919670 13.31808402 -10.70004893 H 14.77923762 14.59599139 -12.38144975 O 14.97911816 12.09596524 -11.48768670 27 Lattice="38.73812796 0.0 0.0 0.0 38.73812796 0.0 0.0 0.0 38.73812796" Properties=species:S:1:pos:R:3 dft_energy_ryd=-478.14187814 molecule_idx=2027 crystal_idx=1750 pbc="F F F" H 16.65217184 16.37267697 -14.62040054 C 17.11368178 16.90745349 -15.44600778 S 17.10920088 16.18652520 -17.03022618 C 17.73406957 18.13982774 -15.39994049 H 17.83314267 18.73160782 -14.49275495 C 17.95470482 17.53834770 -17.68779525 N 18.07331682 16.34879950 -20.70589705 C 18.21130553 18.49211113 -16.68906772 S 18.44064212 16.28654766 -22.30215748 C 18.49805658 18.01718850 -18.91659032 C 18.57114355 17.51814054 -20.25406816 N 18.89620390 19.55491773 -17.27049837 C 19.08241218 19.27809810 -18.61908107 N 19.23369982 17.70753325 -22.49774289 C 19.24007220 18.29909820 -21.28533715 H 19.23083176 20.37455742 -16.78000125 C 19.73886290 20.03470259 -19.62157979 C 19.82748276 19.55816517 -20.95681248 H 20.47351751 21.83302384 -18.70634575 N 20.39286733 21.25806201 -19.53517623 C 20.56408848 20.54254087 -21.67655870 C 20.90141529 21.57856758 -20.79069983 S 21.18671926 20.86069865 -23.25160208 C 21.65249237 22.63081057 -21.37606219 C 21.87682896 22.36398834 -22.71170013 H 22.00918813 23.52609596 -20.87209511 H 22.42100672 22.97903942 -23.42292687 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2028 crystal_idx=1750 pbc="F F F" H 4.44053722 4.45078615 -4.86830066 O 4.79940389 5.34199052 -5.02485375 H 5.76005889 5.20722334 -5.10684561 26 Lattice="31.590646919999998 0.0 0.0 0.0 31.590646919999998 0.0 0.0 0.0 31.590646919999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-301.42954789 molecule_idx=2029 crystal_idx=1751 pbc="F F F" H 12.60740899 14.61588392 -17.46409901 H 13.29985431 14.22421019 -15.86363267 C 13.54045690 14.45872350 -16.90900526 N 13.64345221 16.85105470 -16.42329840 O 13.84175963 18.40293005 -14.59888847 C 13.86461360 17.57969416 -15.45990755 H 13.89714176 16.20455569 -19.03673707 H 14.09637134 13.62255919 -17.35073028 C 14.38386246 15.74165425 -16.98311417 C 14.79869165 16.06009315 -18.42934832 H 15.40175652 16.97720720 -18.45370033 H 15.38560889 15.22735212 -18.83548817 N 15.66180776 15.42641626 -16.26925903 N 15.92332600 16.15870575 -15.31590318 H 16.19952583 16.35775979 -12.74966636 H 16.18334472 14.60784564 -13.13145687 C 16.78641280 15.52496945 -13.15581101 C 17.20130552 15.84341468 -14.60206162 H 17.48878954 17.96256916 -14.23443342 H 17.68796916 15.38056225 -12.54844270 C 17.72050462 14.00552010 -16.12528017 O 17.74336883 13.18216606 -16.98633342 N 17.94175240 14.73442305 -15.16143834 C 18.04470197 17.12638734 -14.67617106 H 18.28529877 17.36091690 -15.72154033 H 18.97773355 16.96924506 -14.12107245 20 Lattice="27.75320604 0.0 0.0 0.0 27.75320604 0.0 0.0 0.0 27.75320604" Properties=species:S:1:pos:R:3 dft_energy_ryd=-243.47762041 molecule_idx=2030 crystal_idx=1752 pbc="F F F" O 10.39329080 14.09272361 -14.39000989 C 11.39518121 14.12582491 -13.69495993 H 11.48831907 15.05797095 -11.63853460 C 12.00024379 15.05567405 -12.60827074 H 12.16903183 16.07906173 -12.96162703 N 12.50803856 13.28073393 -13.63240586 H 12.60364739 12.61251610 -15.61531939 H 13.08467956 11.38673664 -14.42800411 C 13.13265281 12.46489549 -14.66165893 C 13.25815623 14.16307555 -12.72197507 H 13.63207759 13.65558460 -11.81512917 O 14.33520419 14.80690606 -13.39963005 C 14.61528658 12.81383252 -14.86010498 O 15.26480977 12.24725133 -15.73243923 C 15.27618203 13.81033618 -13.88246155 H 15.60934005 13.19453491 -13.01705282 H 16.13460886 15.16318460 -15.32702331 C 16.46567835 14.53019110 -14.49403601 H 16.94736327 15.15921013 -13.73583760 H 17.18216606 13.79571369 -14.87947772 33 Lattice="29.17262628 0.0 0.0 0.0 29.17262628 0.0 0.0 0.0 29.17262628" Properties=species:S:1:pos:R:3 dft_energy_ryd=-283.04907516 molecule_idx=2031 crystal_idx=1753 pbc="F F F" O 11.81775831 14.84986370 -14.08066756 H 12.42236582 15.65667364 -16.45885981 H 12.42417429 13.02039726 -12.46304587 H 12.54156550 13.25418823 -16.81357429 C 12.81332229 14.14274168 -14.24053719 H 12.88161320 12.05282174 -13.88380628 H 13.04323153 17.00451107 -14.53941449 C 13.11356194 12.96964931 -13.31493904 C 13.48329168 15.66582549 -16.17278332 C 13.56367600 13.19091417 -16.41397881 H 13.68024841 17.84126715 -15.98694836 H 13.69341115 12.20241835 -15.95739338 C 13.77415839 16.94352287 -15.36327929 C 13.78920424 14.35838459 -15.41665137 H 14.08970000 15.66924521 -17.08964705 H 14.27413584 13.28661547 -17.24469512 C 14.58791641 12.91455061 -12.86311937 H 14.69750199 15.59442280 -13.16745028 H 14.77253387 13.70929340 -12.12306325 H 14.78187181 11.95970737 -12.35413930 C 15.15794258 16.90387571 -14.76072037 C 15.25126463 14.36573392 -14.85209014 C 15.46912826 15.63529386 -13.95728318 H 15.44748350 12.22565298 -14.73907422 C 15.54010101 13.08045337 -14.05367346 O 15.97828127 17.81253598 -14.88676142 O 16.11897488 14.43109230 -16.00830707 H 16.58416177 13.09873417 -13.70798796 C 16.84814561 15.70545984 -13.29782149 H 16.97062119 14.91785903 -12.54440683 H 16.97800824 16.68241038 -12.81673970 H 17.03289989 14.51857191 -15.67993155 H 17.66319365 15.62076182 -14.03265834 33 Lattice="29.17262628 0.0 0.0 0.0 29.17262628 0.0 0.0 0.0 29.17262628" Properties=species:S:1:pos:R:3 dft_energy_ryd=-283.04907516 molecule_idx=2032 crystal_idx=1753 pbc="F F F" O 11.81775831 14.31895141 -14.08066756 H 12.42236582 13.51214147 -16.45885981 H 12.42417429 16.14841785 -12.46304587 H 12.54156550 15.91462688 -16.81357429 C 12.81332229 15.02607343 -14.24053719 H 12.88161320 17.11599337 -13.88380628 H 13.04323153 12.16430404 -14.53941449 C 13.11356194 16.19916580 -13.31493904 C 13.48329168 13.50298962 -16.17278332 C 13.56367600 15.97790094 -16.41397881 H 13.68024841 11.32754796 -15.98694836 H 13.69341115 16.96639676 -15.95739338 C 13.77415839 12.22529224 -15.36327929 C 13.78920424 14.81043052 -15.41665137 H 14.08970000 13.49956990 -17.08964705 H 14.27413584 15.88219964 -17.24469512 C 14.58791641 16.25426450 -12.86311937 H 14.69750199 13.57439231 -13.16745028 H 14.77253387 15.45952171 -12.12306325 H 14.78187181 17.20910774 -12.35413930 C 15.15794258 12.26493940 -14.76072037 C 15.25126463 14.80308119 -14.85209014 C 15.46912826 13.53352125 -13.95728318 H 15.44748350 16.94316213 -14.73907422 C 15.54010101 16.08836174 -14.05367346 O 15.97828127 11.35627913 -14.88676142 O 16.11897488 14.73772281 -16.00830707 H 16.58416177 16.07008094 -13.70798796 C 16.84814561 13.46335527 -13.29782149 H 16.97062119 14.25095608 -12.54440683 H 16.97800824 12.48640473 -12.81673970 H 17.03289989 14.65024320 -15.67993155 H 17.66319365 13.54805329 -14.03265834 32 Lattice="43.48759212 0.0 0.0 0.0 43.48759212 0.0 0.0 0.0 43.48759212" Properties=species:S:1:pos:R:3 dft_energy_ryd=-476.21991777 molecule_idx=2033 crystal_idx=1754 pbc="F F F" O 16.91771658 17.57053673 -24.59618705 H 16.90736468 17.44320509 -22.03986955 H 17.10464940 17.75334579 -25.53573052 C 17.68070342 18.11207430 -22.41578305 C 17.79807310 18.28997344 -23.81424831 H 18.46652926 18.64910360 -20.47366153 C 18.53642913 18.77765878 -21.55308229 C 18.76037322 19.13983400 -24.36839849 H 18.83683346 19.26287680 -25.44948354 C 19.52058419 19.63737838 -22.07902885 C 19.61984822 19.81357191 -23.49141589 N 20.43423659 20.35249889 -21.33516268 S 20.90367732 20.92534872 -23.85403056 C 21.21087067 21.06357563 -22.11803465 H 22.05561333 24.72069819 -20.59630648 C 22.29619414 21.90394677 -21.62790557 H 22.52778846 24.65770406 -18.87337218 S 22.63946661 21.91801247 -19.88814227 C 22.90622964 24.66335235 -19.90476826 N 23.03715871 22.61328435 -22.41493344 H 23.53003839 25.56101455 -20.04208569 C 23.73856165 23.39736678 -20.15302386 O 23.90398430 25.27748293 -22.99335581 C 24.13160676 23.22052494 -21.66701805 C 24.57294459 24.54057912 -22.28997109 H 24.62849718 23.34648227 -18.17037629 C 24.95029497 23.34060155 -19.22111430 H 24.99161023 22.52522847 -21.70757341 H 25.54884837 22.43768678 -19.40265906 H 25.58092968 24.22407077 -19.39420636 O 25.86713062 24.83541353 -21.90805237 H 26.07808721 25.70844245 -22.30389282 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2034 crystal_idx=1754 pbc="F F F" H 4.26550814 5.09767817 -5.28814526 O 5.02353614 5.25777470 -4.69864925 H 5.71095573 4.64454714 -5.01320550 14 Lattice="25.06359996 0.0 0.0 0.0 25.06359996 0.0 0.0 0.0 25.06359996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.96840765 molecule_idx=2035 crystal_idx=1755 pbc="F F F" H 10.83141630 11.27927390 -12.19888220 O 11.08801597 13.57747303 -12.37798334 N 11.75082983 10.91961890 -12.45534647 N 11.98441446 9.54006713 -12.27386791 H 11.81715033 9.06799305 -13.17045460 C 12.28838241 13.25840870 -12.49935618 H 13.24434280 15.99355518 -11.89093094 C 12.77307533 11.80304511 -12.56208102 H 12.99292822 9.45162031 -12.08577200 H 12.06863598 15.60982988 -12.97573629 N 13.07694210 15.52131248 -12.78769491 N 13.31062904 14.14188252 -12.60607701 O 13.97342298 11.48400912 -12.68353721 H 14.23006615 13.78216267 -12.86253185 36 Lattice="33.27858324 0.0 0.0 0.0 33.27858324 0.0 0.0 0.0 33.27858324" Properties=species:S:1:pos:R:3 dft_energy_ryd=-441.47429657 molecule_idx=2036 crystal_idx=1756 pbc="F F F" H 13.50603580 14.85396735 -14.37258494 C 14.57740145 14.74589039 -14.57627583 H 14.70286850 17.07568765 -19.28002042 O 14.81032881 15.38026568 -15.84646561 H 14.85736396 13.67957801 -14.61290094 H 14.99219157 18.53693788 -13.19805401 H 15.15779607 15.23351410 -13.77690576 O 15.35198368 19.01233033 -19.01631108 C 15.37162316 17.80614115 -18.77136581 H 15.29447626 15.35716134 -18.21186132 O 15.90631532 18.13497819 -14.97387814 C 15.93495025 18.09546920 -13.54003688 H 16.01237943 17.06249272 -13.15916697 C 16.17115721 15.28405912 -16.25394873 N 16.19291419 17.18923818 -17.84445460 C 16.21012254 15.73458335 -17.72101264 H 16.53335944 14.24570272 -16.18330008 H 16.49260642 14.58868586 -20.12463257 H 16.78311990 18.68703519 -13.15108561 H 16.74235677 19.03000255 -17.09242799 C 17.06557357 17.54114544 -15.55469699 N 17.08276541 16.08648481 -15.43119527 C 17.10454408 17.99166185 -17.02176223 H 17.26334458 16.21323422 -20.11654075 C 17.34077516 15.18025460 -19.73568035 O 17.36939672 15.14075742 -18.30183624 H 17.98125674 17.91855971 -15.06386531 C 17.90422641 15.46946053 -14.50451479 O 17.92382349 14.26345930 -14.25949157 H 18.11791385 18.04221336 -19.49879997 H 18.28354625 14.73879241 -20.07767039 H 18.41834461 19.59615702 -18.66281164 O 18.46538615 17.89546064 -17.42925428 H 18.57278263 16.20007078 -13.99563941 C 18.69831536 18.52984705 -18.69944505 H 19.76969336 18.42175870 -18.90314458 48 Lattice="43.75843668 0.0 0.0 0.0 43.75843668 0.0 0.0 0.0 43.75843668" Properties=species:S:1:pos:R:3 dft_energy_ryd=-493.20513707 molecule_idx=2037 crystal_idx=1757 pbc="F F F" H 18.04676350 23.22685371 28.97708328 H 18.37528048 22.58757226 31.34813644 H 18.82892281 23.18049983 26.61976419 C 18.92143923 22.64770484 29.27868704 C 19.10448038 22.29048433 30.59382783 H 19.57717464 23.09769477 24.26324267 C 19.71187117 22.61447235 26.92607488 C 19.87158490 22.27337186 28.27583514 H 20.09758260 23.24351873 18.06257659 C 20.24801474 21.52985702 30.98588516 S 20.24611333 22.96612019 21.07883215 H 20.37691457 21.25665980 32.03358478 C 20.46395092 22.54085173 24.57149083 C 20.64999025 22.23451191 25.94694330 H 20.84528144 23.10623844 15.72498283 C 20.99738557 22.71769783 18.38500943 C 21.03730480 21.50683995 28.67693278 C 21.18365380 21.14813378 30.05314154 C 21.25346392 22.47943194 19.71521397 C 21.38436690 22.11557571 23.62673450 C 21.38084283 22.24691595 22.19954840 H 21.62833568 23.08350881 13.39021650 C 21.73593394 22.55445519 16.03467482 C 21.82853682 21.48191775 26.35524053 C 21.92970149 22.27887853 17.39824342 C 21.98257817 21.14022363 27.70895197 H 22.05790579 20.56424387 30.34701875 C 22.44634516 21.76950926 20.13977083 C 22.50777883 22.50689181 13.68287274 C 22.46752889 21.66849250 21.56934247 C 22.56515093 21.38507453 24.04988408 C 22.66696335 22.16532912 15.06186220 C 22.78524771 21.08485362 25.37405314 H 22.85686012 20.56081030 28.01441798 C 23.12180751 21.54887371 17.80871334 H 23.32459382 22.42380151 11.70559809 C 23.34441372 21.30588138 19.19139359 C 23.44870440 22.13821785 12.75048801 S 23.59285981 20.93321125 22.68925762 H 23.66833635 20.52977879 25.69339687 C 23.84335006 21.41596443 15.46482655 C 24.03077308 21.12018417 16.82191094 H 24.23553664 20.75698802 19.50098559 C 24.59877825 21.38789654 13.14264855 C 24.78557219 21.03222355 14.45785999 H 24.91586116 20.55745367 17.12814913 H 25.33543761 21.10545437 12.38996855 H 25.66707510 20.46322433 14.75907543 30 Lattice="34.093127880000004 0.0 0.0 0.0 34.093127880000004 0.0 0.0 0.0 34.093127880000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-515.10944958 molecule_idx=2038 crystal_idx=1758 pbc="F F F" H 14.24819448 17.15498149 -17.14254331 H 14.87680838 15.88206697 -19.25711138 H 15.12048271 15.02457609 -16.85310336 C 15.34923160 17.19562117 -17.09312585 H 15.62399410 17.97887813 -16.38090896 C 15.88102528 15.79218710 -16.64207257 C 15.87441876 16.34234635 -19.30714111 H 16.06866528 15.77933494 -15.56216343 N 15.87589741 17.51023760 -18.42170598 H 16.06945948 16.66429630 -20.33550173 C 16.61045830 18.61091988 -18.79212530 N 16.60117764 20.92723512 -17.89043617 O 17.08549730 18.76448903 -19.92494551 H 16.72996699 14.33566649 -19.14208715 C 16.90293297 19.65462068 -17.74330723 C 16.97264313 15.36381370 -18.82981331 N 17.09800431 15.43310764 -17.36190732 O 17.20449554 21.56337566 -16.79278126 C 17.67709878 19.49688766 -16.54445037 N 17.85527692 20.68496139 -15.97381199 H 17.94682482 15.63198125 -19.25488342 N 18.08086141 18.23365757 -16.10852690 N 18.38677539 18.13412230 -14.87552545 C 18.34903270 15.40573832 -16.80667889 C 18.46447958 15.58347167 -15.30752175 C 18.60346832 16.79619834 -14.53527138 N 18.63070974 14.55637315 -14.50681930 N 18.86074662 16.48000870 -13.27003885 O 18.88597227 15.12499158 -13.23324187 O 19.39567905 15.22413303 -17.44072807 52 Lattice="48.12259032 0.0 0.0 0.0 48.12259032 0.0 0.0 0.0 48.12259032" Properties=species:S:1:pos:R:3 dft_energy_ryd=-436.83353276 molecule_idx=2039 crystal_idx=1759 pbc="F F F" H 21.06267052 21.92407505 27.05427567 H 21.20633461 26.23219959 19.69498811 H 21.76078694 21.93905604 24.64983963 H 21.84333405 24.09927070 26.09101449 H 22.06294546 24.88138979 17.77535890 C 22.08928529 25.60398164 19.81654099 C 22.12716492 22.04881922 26.80106731 H 22.15502600 20.37877465 25.39389649 H 22.37431853 26.15512122 21.88487175 H 22.31157725 23.97583965 27.79921140 C 22.39918754 21.45360182 25.40445155 C 22.48364107 23.54928447 26.79797045 C 22.57054421 24.84846159 18.73960947 H 22.74442761 20.25293756 27.86691814 C 22.74196470 25.55986503 21.04774310 H 22.79438883 21.73709891 28.85043723 C 22.99829090 21.32546747 27.84794322 S 23.19073962 23.98421764 23.71130255 C 23.70995440 24.05770540 18.90963348 H 23.72366613 26.34690702 24.76987475 C 23.87467499 24.74684079 21.23701572 C 23.89237035 21.63517493 25.03820692 C 23.97237050 23.74206412 26.42623758 H 24.10029463 23.47643763 18.07342047 H 24.08913792 21.21855184 24.03945221 C 24.24081223 23.15259118 25.01373032 H 24.22639394 24.81129460 26.41124806 C 24.35888025 24.00528764 20.15080008 C 24.48858539 21.50510104 27.49173203 C 24.46163733 26.82956739 24.12973473 H 24.50997833 28.65649841 25.28321055 C 24.50865023 24.71414025 22.63154412 H 24.49934518 19.83753438 26.08573550 H 24.64369704 23.45043437 28.46694773 C 24.75476802 20.90991882 26.09493791 C 24.83978143 23.00704244 27.47682687 C 24.90401255 28.12864430 24.41327209 C 24.95036213 26.13630620 23.01837501 H 25.11378183 20.98901795 28.23652370 H 25.24469455 23.37987334 20.25969540 H 25.44679703 22.77004069 22.28966503 C 25.68466084 23.72692370 22.77366536 C 25.84416653 28.74842088 23.58609392 H 25.81890564 21.00811754 25.83426057 C 25.89018204 26.77043820 22.18694077 H 25.91086823 23.14775165 27.26060055 S 26.00222972 23.47317204 24.54040641 H 26.18807256 29.76015359 23.80378861 H 26.25908345 26.25027069 21.30068649 C 26.33729516 28.06270400 22.46837414 H 26.60958117 24.13781968 22.34195958 H 27.06374307 28.53785433 21.80802588 21 Lattice="39.88437516 0.0 0.0 0.0 39.88437516 0.0 0.0 0.0 39.88437516" Properties=species:S:1:pos:R:3 dft_energy_ryd=-533.12939194 molecule_idx=2040 crystal_idx=1760 pbc="F F F" S 15.37837178 17.92056260 -25.15878280 S 15.89804179 19.61703562 -22.72722783 C 16.27643771 18.29534345 -23.83392385 C 17.22350120 19.36720073 -21.62373728 S 17.52483097 20.32997163 -20.19368956 S 17.74372978 17.43692663 -23.36607196 C 18.08545156 18.34893107 -21.91990837 C 19.24919996 19.70389739 -19.94097887 S 19.43727483 18.05903755 -20.85632929 O 19.49153503 19.49732507 -18.55198190 O 20.21540343 20.65631291 -20.41168937 C 20.70769240 20.12116283 -18.26237337 H 21.06510205 19.55939902 -16.19962007 C 21.14390529 20.81453703 -19.38556373 C 21.41622840 20.10558709 -17.07357292 C 22.32328233 21.53987564 -19.39423319 C 22.62199963 20.83365008 -17.06504819 H 22.65800292 22.08204605 -20.27636119 C 23.06290415 21.53260316 -18.19590430 H 23.22538532 20.84569959 -16.15785996 H 24.00202284 22.08319825 -18.15544544 38 Lattice="38.55370176 0.0 0.0 0.0 38.55370176 0.0 0.0 0.0 38.55370176" Properties=species:S:1:pos:R:3 dft_energy_ryd=-329.7306966 molecule_idx=2041 crystal_idx=1761 pbc="F F F" H 16.41132800 20.38200196 -22.65370121 H 16.52166327 18.74513127 -20.53651201 O 17.08268328 22.35067452 -20.34993323 C 17.31147810 19.87720564 -22.31149172 C 17.44089393 19.15457059 -20.96940528 H 17.40140050 19.76918311 -18.06396698 C 18.00645656 21.65758154 -19.97829457 H 18.26208090 17.41352515 -22.08335702 C 18.23402846 20.12170763 -20.05073760 H 18.32936944 16.45391720 -15.97471775 C 18.40671387 19.85295535 -18.50939413 C 18.53454454 19.93156125 -22.86924064 C 18.58042392 18.14514237 -21.32919219 H 18.63237963 21.69720968 -17.26035110 H 18.55378405 16.68155322 -18.61086264 H 18.83264746 20.49260539 -23.75286999 H 19.01257902 17.63725607 -20.45916855 C 19.19372083 21.12970874 -18.01662209 C 19.19866101 16.88977812 -16.46110748 C 19.30669483 18.74233256 -18.07877721 C 19.26754141 17.21564415 -17.97558176 C 19.37784775 21.99810007 -19.30089978 C 19.52555214 19.23073820 -21.91988258 C 19.58199731 20.20532876 -20.75349824 H 19.59419958 23.05316290 -19.11259517 C 20.26206876 21.28824263 -20.31759486 C 20.34685119 17.29856707 -15.90365469 H 20.47965621 18.91092858 -22.35158678 C 20.46189805 19.15751437 -17.50397091 C 20.51542603 20.61311461 -17.39363702 H 20.62671199 17.27026001 -14.85342216 C 20.80230749 16.95156154 -18.18913482 C 21.21861687 17.91884467 -17.02298681 H 21.07562919 15.90543312 -17.99576656 H 21.22284291 21.66489513 -20.66357706 O 21.39310557 21.32890532 -16.90260020 H 21.16811303 17.28110605 -19.17271176 H 22.28336937 18.03931785 -16.80446179 16 Lattice="22.000378679999997 0.0 0.0 0.0 22.000378679999997 0.0 0.0 0.0 22.000378679999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-140.74863133 molecule_idx=2042 crystal_idx=1762 pbc="F F F" H 9.47722746 10.99333317 -9.81444181 H 9.53476008 10.99832341 -12.26147827 H 9.53385285 13.01472947 -11.12722307 O 10.20793139 9.23340358 -10.48899698 C 10.39589366 10.65886433 -10.32638402 C 10.42605096 11.35119389 -11.71105572 O 10.37773485 12.79230392 -11.56087829 H 11.05176339 8.87016100 -10.81683185 H 11.47368908 10.55055638 -8.44952805 H 11.60694517 11.50038064 -13.51618259 C 11.60618781 10.97786701 -9.45195173 C 11.67617937 11.03895378 -12.52274115 H 11.73890367 12.06547722 -9.36784422 H 11.78731712 9.95290592 -12.65840459 H 12.52301334 10.55688863 -9.89314575 H 12.57046189 11.43256983 -12.02082416 17 Lattice="25.957365839999998 0.0 0.0 0.0 25.957365839999998 0.0 0.0 0.0 25.957365839999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-343.88987733 molecule_idx=2043 crystal_idx=1763 pbc="F F F" O 10.00343068 12.19859050 -11.38952207 C 11.04242673 12.82479402 -11.16813823 H 11.21697805 13.44654649 -10.26119825 H 11.43110980 12.58312278 -14.05607847 N 12.11597095 12.81292126 -12.00757899 C 12.21572668 12.25074197 -13.36293261 H 12.32437707 11.15868913 -13.39889391 O 13.02347111 13.72303887 -15.70421770 H 13.17574951 14.72046035 -12.11051330 C 13.33966526 13.63391125 -12.09854592 C 13.54112794 13.03913912 -13.51380713 N 13.59803604 14.04391795 -14.66195726 H 14.12988276 13.36190844 -11.38584066 O 14.23294701 15.08031040 -14.44510038 N 14.77940793 12.12786720 -13.64902644 O 14.94084922 11.34753402 -12.70686915 O 15.46985333 12.22751617 -14.66078943 18 Lattice="31.588106760000002 0.0 0.0 0.0 31.588106760000002 0.0 0.0 0.0 31.588106760000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-321.82944056 molecule_idx=2044 crystal_idx=1764 pbc="F F F" H 13.30161194 15.54092960 -17.25233519 H 13.34296758 18.29837070 -17.36054157 C 14.04233568 16.21281508 -16.82958222 C 14.05354308 17.62724318 -16.89115694 H 15.06010650 13.68326088 -16.13820394 O 15.06717984 20.27240584 -16.43230404 C 15.17572105 15.82099389 -16.12853274 C 15.19112159 18.01011523 -16.21729848 C 15.67223937 14.52203693 -15.79838291 N 15.72350291 19.32219962 -15.95999046 O 15.89296045 16.94052303 -15.74071685 O 16.58269732 11.84823062 -15.28001039 O 16.77341275 19.41170714 -15.30206085 C 16.81090753 14.24793910 -15.12055303 C 17.18498187 12.84121655 -14.87493321 H 17.46986532 15.03199336 -14.74825371 O 18.32972094 12.75941697 -14.11408150 H 18.51927902 11.80275693 -14.00521668 13 Lattice="21.447735119999997 0.0 0.0 0.0 21.447735119999997 0.0 0.0 0.0 21.447735119999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-261.49670541 molecule_idx=2045 crystal_idx=1765 pbc="F F F" O 9.16509940 11.86315286 -9.14590400 H 9.36375692 9.84100702 -10.74754328 N 9.99452222 12.36312123 -9.92217695 O 10.05322025 8.82056099 -12.88254704 O 10.11424851 13.56597561 -10.18573131 C 10.40265536 10.07425708 -10.96522201 N 10.86865186 9.51075000 -12.25915517 C 10.94752520 11.44395426 -10.60119831 H 11.01529557 10.07979242 -8.85192195 C 11.40899181 10.22048410 -9.85730881 H 11.60593415 11.95519308 -11.29850117 O 12.03165566 9.76464248 -12.61028106 H 12.42679783 9.89546362 -10.07086382 26 Lattice="33.422790240000005 0.0 0.0 0.0 33.422790240000005 0.0 0.0 0.0 33.422790240000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-436.12116319 molecule_idx=2046 crystal_idx=1766 pbc="F F F" H 12.62787471 15.82133214 -16.24483557 H 12.99128701 14.26817361 -17.06684943 H 13.07388840 14.37267534 -15.25999408 C 13.22638013 14.90305489 -16.20369994 O 14.45309344 15.87303988 -18.40984997 O 14.64570423 15.25793333 -16.21227476 C 15.10180437 15.76098311 -17.37313790 H 15.75008350 19.07717348 -16.48148604 O 15.49622195 18.16687947 -16.20217581 H 16.18659119 16.53175501 -19.14818825 C 16.57618321 16.20324582 -17.29508773 C 16.67967162 17.40858310 -16.29327473 O 16.91488745 17.15786097 -13.83906181 C 17.03209800 16.70276819 -14.95457036 H 17.15825235 14.12443306 -16.76063820 O 17.01120335 16.50903952 -18.60842888 C 17.50232049 15.15706442 -16.63618389 O 17.51385018 15.44167594 -15.20727099 O 17.63248057 19.51850031 -16.99523586 C 17.83354676 18.34417865 -16.70638536 H 18.51629820 15.28049105 -17.03728225 O 19.03186787 17.73096930 -16.69787572 H 19.94391161 19.01407436 -18.09501435 C 20.15958057 18.56032359 -17.12017249 H 20.33789341 19.34581215 -16.37506067 H 21.00659904 17.87155276 -17.17953850 24 Lattice="32.964503040000004 0.0 0.0 0.0 32.964503040000004 0.0 0.0 0.0 32.964503040000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-278.63667196 molecule_idx=2047 crystal_idx=1767 pbc="F F F" H 12.92006960 15.39463340 -18.82251076 H 13.63142566 16.96409979 -19.32218210 C 13.85481284 15.95042362 -18.95659430 H 14.11755788 15.65780845 -16.82749004 H 14.47945340 15.44887421 -19.70933008 N 14.55743822 15.99695430 -17.67856601 C 15.82244946 16.47935697 -17.58149350 N 15.87148775 15.47901887 -15.21234989 H 16.04379577 15.85109165 -14.26644677 H 16.25864655 13.93414535 -17.17907302 O 16.15648235 18.77867883 -15.77881645 C 16.43994418 16.42688961 -16.18823442 O 16.49032991 16.90234263 -18.53765006 C 16.89677920 17.78966539 -15.67217777 C 17.24834187 14.13067897 -16.73820757 N 17.24076282 15.26928516 -15.80028123 H 17.58553275 13.24438734 -16.18677953 H 17.89479586 19.67359999 -14.22112362 H 17.96573767 14.36083476 -17.53755007 N 18.10732635 17.77569207 -15.05006081 C 18.70111344 18.97094110 -14.46680733 H 18.61485604 16.89230616 -15.07514985 H 19.25413959 18.70474053 -13.55627412 H 19.38646132 19.46329141 -15.17459102 24 Lattice="32.964503040000004 0.0 0.0 0.0 32.964503040000004 0.0 0.0 0.0 32.964503040000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-278.63667196 molecule_idx=2048 crystal_idx=1767 pbc="F F F" H 13.57518372 19.46329141 -15.17459102 H 13.70750545 18.70474053 -13.55627412 H 14.34678900 16.89230616 -15.07514985 C 14.26053160 18.97094110 -14.46680733 N 14.85431869 17.77569207 -15.05006081 H 14.99590737 14.36083476 -17.53755007 H 15.06684918 19.67359999 -14.22112362 H 15.37611229 13.24438734 -16.18677953 N 15.72088222 15.26928516 -15.80028123 C 15.71330317 14.13067897 -16.73820757 C 16.06486584 17.78966539 -15.67217777 O 16.47131513 16.90234263 -18.53765006 C 16.52170086 16.42688961 -16.18823442 O 16.80516269 18.77867883 -15.77881645 H 16.70299849 13.93414535 -17.17907302 H 16.91784927 15.85109165 -14.26644677 N 17.09015729 15.47901887 -15.21234989 C 17.13919558 16.47935697 -17.58149350 N 18.40420682 15.99695430 -17.67856601 H 18.48219164 15.44887421 -19.70933008 H 18.84408716 15.65780845 -16.82749004 C 19.10683220 15.95042362 -18.95659430 H 19.33021938 16.96409979 -19.32218210 H 20.04157544 15.39463340 -18.82251076 13 Lattice="20.5655058 0.0 0.0 0.0 20.5655058 0.0 0.0 0.0 20.5655058" Properties=species:S:1:pos:R:3 dft_energy_ryd=-231.73140567 molecule_idx=2049 crystal_idx=1768 pbc="F F F" O 7.97898519 10.06383004 -11.57476022 H 8.61240471 12.08057671 -10.24374652 C 9.04189011 10.19229678 -10.97366330 N 9.32480392 11.35058596 -10.24824964 H 9.67279277 8.17552176 -10.66366687 C 10.12550997 9.12879556 -10.97109427 H 10.45589525 8.97887751 -12.01053679 C 10.46835660 11.62858169 -9.49318786 O 10.61814894 12.68346216 -8.88264637 C 11.36423618 9.37312290 -10.12784108 N 11.42613677 10.60978465 -9.48371628 H 12.26199459 10.80396570 -8.93270301 O 12.27210474 8.55385842 -10.01744749 8 Lattice="19.94597136 0.0 0.0 0.0 19.94597136 0.0 0.0 0.0 19.94597136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-114.2665721 molecule_idx=2050 crystal_idx=1768 pbc="F F F" H 8.21312849 9.01481816 -10.36050184 H 8.78704841 10.46761793 -11.07136010 N 8.82273372 9.82496369 -10.28455090 C 10.06717727 9.52980327 -9.73059220 O 10.30811380 8.46383976 -9.15264708 H 10.69154010 11.49737435 -9.96521437 N 11.01766949 10.53854937 -9.88325213 H 11.83917328 10.40961801 -9.29846598 19 Lattice="28.74513852 0.0 0.0 0.0 28.74513852 0.0 0.0 0.0 28.74513852" Properties=species:S:1:pos:R:3 dft_energy_ryd=-314.02188073 molecule_idx=2051 crystal_idx=1769 pbc="F F F" H 12.41610368 16.17588574 -12.50537196 O 12.68852156 12.90007801 -15.69383886 H 12.95004597 17.40350829 -13.68552072 H 13.17741234 13.84057645 -13.02683500 C 13.28730151 16.69127141 -12.92323337 C 14.00315127 14.36550406 -13.48826046 H 13.82225328 17.22354064 -12.12590302 S 13.96973234 12.33236414 -16.16702306 N 14.16667346 15.70202111 -13.54524963 O 13.96810767 10.90551880 -16.49688343 H 14.50340785 11.77368835 -13.83120172 O 14.74189041 13.21542648 -17.06004749 N 15.00544905 13.78348218 -14.17000644 C 14.99008910 12.39094913 -14.59328914 C 15.29404521 15.97871599 -14.30972950 H 15.61304204 16.99375861 -14.50981801 C 15.80622473 14.77642384 -14.71431507 H 16.00774232 12.04959968 -14.80400561 H 16.62110955 14.52999050 -15.38177088 23 Lattice="28.167728399999998 0.0 0.0 0.0 28.167728399999998 0.0 0.0 0.0 28.167728399999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-392.03690439 molecule_idx=2052 crystal_idx=1770 pbc="F F F" H 11.77242106 13.33020675 -14.46069551 H 12.36765269 15.67779055 -15.01501740 O 12.70010828 15.55880364 -12.99921819 C 12.83163917 13.60722511 -14.50958133 C 13.04371263 15.12691699 -14.35063687 O 13.28144382 13.23467042 -15.85146895 O 13.31240629 15.93223412 -10.86963242 H 13.35700999 13.05485796 -12.46346763 O 13.46893533 11.40572349 -13.64127316 C 13.62942988 15.57797593 -11.98282448 H 13.69512047 11.19286164 -14.56918708 C 13.66398635 12.81006145 -13.48942394 C 14.50831902 15.45111492 -14.64549658 C 14.65988219 13.55636971 -16.02684562 H 14.68734479 16.53300094 -14.64335235 O 14.87149734 14.96398157 -15.95674665 O 14.92402021 15.19154662 -12.24818474 H 14.94872478 13.23530465 -17.03157567 C 15.13228028 13.21440959 -13.72528277 C 15.33352474 14.73845015 -13.57319654 O 15.48953328 12.86292293 -15.09948075 H 15.81021804 12.64242227 -13.08150169 H 16.39799251 14.98835178 -13.65311264 22 Lattice="25.735207680000002 0.0 0.0 0.0 25.735207680000002 0.0 0.0 0.0 25.735207680000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-188.68239174 molecule_idx=2053 crystal_idx=1771 pbc="F F F" H 10.63934392 11.99418786 -12.28422830 H 11.40789911 14.32926025 -12.53425105 H 11.63034691 11.56527844 -13.70470510 C 11.63255309 11.65036801 -12.60929715 H 11.70708172 13.07117583 -10.25073100 H 11.80631260 10.64917786 -12.18996216 O 11.99239407 15.06798886 -14.82841163 H 12.21344727 15.05858181 -15.78171816 C 12.45022299 14.03069252 -12.72467865 C 12.71448768 14.08909712 -14.19857130 C 12.69032715 12.71936913 -10.59886708 C 12.72115546 12.62860150 -12.13134522 H 12.87986705 11.73337520 -10.14867023 H 13.09395349 14.77782140 -12.22723721 H 13.45263191 13.42292719 -10.23162498 C 13.57870910 13.26004505 -14.83788315 H 13.75019479 13.33101504 -15.91429507 C 14.10760986 12.14405052 -12.60673276 H 14.28520934 11.10298131 -12.30168332 C 14.31795596 12.22475162 -14.12044010 H 14.89420225 12.75989576 -12.13426915 O 15.09721217 11.45247557 -14.70351500 13 Lattice="21.85590708 0.0 0.0 0.0 21.85590708 0.0 0.0 0.0 21.85590708" Properties=species:S:1:pos:R:3 dft_energy_ryd=-198.8940318 molecule_idx=2054 crystal_idx=1772 pbc="F F F" H 9.10641956 11.27762241 -9.35392245 O 9.16231180 12.48761289 -11.50072836 H 9.54785105 12.75178393 -12.43667721 C 9.98985994 10.98992155 -9.91797440 N 10.12736450 11.59343124 -11.12412123 H 10.82505717 9.60104757 -8.53017541 C 10.94271775 10.08610508 -9.49622620 S 11.13702377 12.22988399 -13.48323743 C 11.18091667 11.37584645 -12.02573302 C 12.04417017 9.81959336 -10.33939680 C 12.15537222 10.44755938 -11.56681664 H 12.81120035 9.11397737 -10.02214353 H 12.99618165 10.25206147 -12.22929388 30 Lattice="36.87910128 0.0 0.0 0.0 36.87910128 0.0 0.0 0.0 36.87910128" Properties=species:S:1:pos:R:3 dft_energy_ryd=-484.6119956 molecule_idx=2055 crystal_idx=1773 pbc="F F F" H 13.86867946 16.38337359 -19.01509339 H 14.33849224 18.23524178 -17.31757968 H 14.40667728 17.44171007 -20.34907217 C 14.73809086 16.70033799 -19.60882085 H 14.81049132 19.26727958 -18.70785201 C 15.17450203 18.55995995 -17.95178644 H 15.15277023 15.82793261 -20.12929387 C 15.77626710 17.33693333 -18.64927109 O 15.63421410 16.13468077 -16.53456441 H 15.91745960 19.05240542 -17.31441048 C 16.15621360 16.24690933 -17.63494702 O 17.01368488 15.31348326 -18.15466054 H 17.12469212 14.63435774 -17.45515124 S 17.16059615 17.83241760 -19.77080748 C 18.46452750 18.37933054 -18.71953070 S 18.53562088 18.24038292 -17.08039812 H 19.56227905 20.79722005 -17.32915283 S 19.69669843 19.06321254 -19.77714161 H 20.13214827 21.78733382 -18.71125687 C 20.42539695 21.04549628 -17.95737568 C 20.97137298 19.79851654 -18.65886099 H 21.21045680 21.46558833 -17.31448322 C 21.56739063 18.80596958 -17.64911155 O 22.00753334 19.13618325 -16.55702433 H 21.77816789 20.91609024 -20.35668414 O 21.72176343 17.54776808 -18.16833336 C 22.12843389 20.18404231 -19.61600768 H 22.18188490 17.02884810 -17.47421770 H 22.53230631 19.30520725 -20.13448054 H 22.92608051 20.64667997 -19.01752267 16 Lattice="23.86750212 0.0 0.0 0.0 23.86750212 0.0 0.0 0.0 23.86750212" Properties=species:S:1:pos:R:3 dft_energy_ryd=-302.79471782 molecule_idx=2056 crystal_idx=1774 pbc="F F F" O 9.40183290 11.75316767 -13.85739554 H 10.49235749 10.20429116 -12.00001962 C 10.55898708 11.67787017 -13.46568757 N 11.10891426 10.75923883 -12.58580321 O 11.37249615 13.31278222 -10.82705009 H 11.48805091 13.30353520 -14.49038652 N 11.63435277 12.50751171 -13.87510856 H 12.00766689 13.42975773 -8.58414983 C 12.10306272 12.51998754 -10.23798769 O 12.45514741 12.62257862 -8.91057116 C 12.47522967 11.09002645 -12.20445883 N 12.65965244 11.39529220 -10.79907913 C 12.78649362 12.29931117 -13.14872143 H 13.17650125 10.27720046 -12.44374294 H 13.34275142 10.86820272 -10.26493546 O 13.85214393 12.89488710 -13.22054340 20 Lattice="29.023974 0.0 0.0 0.0 29.023974 0.0 0.0 0.0 29.023974" Properties=species:S:1:pos:R:3 dft_energy_ryd=-300.84006888 molecule_idx=2057 crystal_idx=1775 pbc="F F F" N 10.56031428 14.39759531 -11.84371825 N 10.73904689 13.44705567 -12.76257152 N 11.55721465 15.29550589 -11.79221223 N 11.91772910 13.73814157 -13.34518897 N 12.45765273 13.02311009 -14.32495981 C 12.44866893 14.91900642 -12.72977481 C 13.63015342 13.56393482 -14.69302025 N 13.61690395 15.45483291 -13.09341464 C 14.20097410 14.76087583 -14.08240035 N 14.43462031 13.07082708 -15.67201628 C 15.42150046 14.96239272 -14.76280977 N 15.47657531 13.94132450 -15.66251976 H 16.10205065 16.76859108 -13.90273837 H 16.30538582 12.85674639 -17.21838232 C 16.46093640 16.01619342 -14.61555445 C 16.57204554 13.71860726 -16.60093946 H 16.66570108 16.51426765 -15.57528944 H 16.70924916 14.61009377 -17.22728207 H 17.41306715 15.61113754 -14.23743931 H 17.49936566 13.51891570 -16.04692357 16 Lattice="26.52069924 0.0 0.0 0.0 26.52069924 0.0 0.0 0.0 26.52069924" Properties=species:S:1:pos:R:3 dft_energy_ryd=-215.10965868 molecule_idx=2058 crystal_idx=1776 pbc="F F F" H 10.49139043 13.64821311 -11.78316039 H 11.23023975 15.98862236 -12.21735383 C 11.43752083 13.83776446 -12.28876423 C 11.85485726 15.15174600 -12.53010581 H 11.90907451 11.72925090 -12.52467906 C 12.22306649 12.75688457 -12.69451342 C 13.07517099 15.38932148 -13.17381223 H 13.40915034 16.40961875 -13.35988861 C 13.43760353 13.01637334 -13.34062097 C 13.87844056 14.32300071 -13.58228695 N 13.92431981 10.62593660 -13.59556637 N 14.24752479 11.91816955 -13.76948673 H 14.83100398 14.48853730 -14.08012804 N 14.90972968 9.95237929 -14.13194458 N 15.42243890 12.04904979 -14.40773709 N 15.82835422 10.82501783 -14.62983779 23 Lattice="32.245267319999996 0.0 0.0 0.0 32.245267319999996 0.0 0.0 0.0 32.245267319999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-227.08694202 molecule_idx=2059 crystal_idx=1777 pbc="F F F" H 11.64735105 14.83292754 -13.57031490 O 12.23718480 15.10101632 -14.30553156 H 13.24244424 15.78823755 -16.41211476 C 13.50450819 15.14601579 -13.74563580 O 13.68518542 14.86504532 -12.55897090 C 14.26768581 15.85277516 -16.05075716 C 14.54595090 15.55096716 -14.70402381 H 15.02431467 16.45666400 -17.95568137 C 15.27890407 16.23013217 -16.92324104 C 15.87974947 15.63379479 -14.26163086 H 16.09497315 15.38864148 -13.22120882 H 16.55205205 17.60616366 -18.95640445 C 16.62525078 16.33824465 -16.47841994 C 16.90060892 16.01340745 -15.12079951 H 17.01659255 15.89927687 -19.19150006 C 17.34396130 16.86448447 -18.76506481 N 17.62307027 16.75307321 -17.33697060 H 17.91963867 16.05362614 -14.74268684 H 18.25132917 17.18924013 -19.28606545 C 19.01004898 16.79086890 -16.88788959 H 19.10011554 17.37860705 -15.96184072 H 19.41578428 15.78083852 -16.69458260 H 19.62236402 17.27502005 -17.65773291 19 Lattice="31.316521320000003 0.0 0.0 0.0 31.316521320000003 0.0 0.0 0.0 31.316521320000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-390.39338131 molecule_idx=2060 crystal_idx=1777 pbc="F F F" H 11.48144125 14.68996780 -15.17194441 O 12.31401686 14.93446959 -15.63046708 O 13.06341372 14.78384978 -13.47734605 C 13.28131079 15.00328493 -14.66205498 H 14.00601594 15.55345798 -17.29896297 C 14.62168480 15.36942858 -15.21817826 C 14.82263297 15.61484862 -16.58402004 O 15.32245115 16.13150293 -19.21992806 H 15.53913404 15.27501664 -13.25934875 C 15.69485635 15.46136210 -14.32018377 C 16.10323332 15.94658106 -17.02393936 N 16.31337949 16.21267366 -18.48009733 C 16.95363976 15.80146766 -14.80799744 C 17.19142344 16.05016424 -16.15941202 O 17.46135148 16.49955021 -18.84514574 O 17.85069024 15.66236955 -12.65527980 N 18.09015290 15.91645832 -13.84374704 H 18.18183057 16.31352589 -16.52329276 O 19.18894441 16.26162392 -14.30025764 22 Lattice="31.4612046 0.0 0.0 0.0 31.4612046 0.0 0.0 0.0 31.4612046" Properties=species:S:1:pos:R:3 dft_energy_ryd=-403.91362099 molecule_idx=2061 crystal_idx=1778 pbc="F F F" H 12.97936327 16.89365739 -17.09034854 C 14.03983622 17.04821078 -16.89532616 H 14.03507401 15.27026995 -14.13990780 H 14.24943140 18.71093120 -18.25742612 O 13.91006334 11.72518756 -15.34513044 O 14.31024895 13.89973597 -15.69606076 N 14.22552626 12.74158451 -14.76982052 O 14.46999026 12.95958810 -13.59503183 C 14.67152185 15.12070096 -15.02391277 C 14.76065839 18.06574823 -17.54204784 C 14.78026644 16.26199254 -16.01821080 C 16.13081734 18.28192518 -17.29415263 C 16.13929613 16.47222704 -15.77377361 C 16.22593242 15.35977050 -14.74140635 H 16.47046307 15.65185400 -13.71102223 H 16.63912944 19.08530855 -17.82813494 C 16.85850859 17.49432009 -16.38654940 O 16.97253925 14.17306519 -15.09888901 H 17.91523311 17.67481801 -16.19305359 N 18.41995433 14.35243984 -14.91851539 O 18.79647900 15.45069782 -14.53688509 O 19.04296240 13.34926205 -15.18768969 9 Lattice="19.4655636 0.0 0.0 0.0 19.4655636 0.0 0.0 0.0 19.4655636" Properties=species:S:1:pos:R:3 dft_energy_ryd=-98.61490433 molecule_idx=2062 crystal_idx=1779 pbc="F F F" H 8.25462326 8.90315129 -9.15021101 H 8.40680901 8.87486254 -10.91936793 C 8.97092262 8.95529459 -9.98364318 O 9.18837234 11.32058074 -10.47473614 H 9.67305149 8.11484327 -9.89464045 C 9.66428113 10.30946786 -9.94471313 N 10.85176822 10.34264554 -9.25293873 H 11.23753860 9.52172106 -8.80237546 H 11.32856289 11.23336269 -9.15330358 20 Lattice="23.678577720000003 0.0 0.0 0.0 23.678577720000003 0.0 0.0 0.0 23.678577720000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-297.45981701 molecule_idx=2063 crystal_idx=1780 pbc="F F F" H 9.83640921 13.23071486 -14.68649237 O 10.09481819 13.00198254 -12.39015566 O 10.31320387 12.37885266 -14.57760427 C 10.49355220 12.20782719 -13.22621687 O 10.87863541 10.29740454 -11.73116425 O 11.06382988 11.59554890 -9.75507572 H 11.09978511 10.21691551 -13.77129397 O 11.15626267 13.79357864 -9.17300572 C 11.28906879 10.92714317 -12.95546895 C 11.60340798 12.87381710 -9.82270008 C 11.73006086 10.68831076 -10.65572898 H 11.94793796 9.78395602 -10.07460904 H 12.61509810 13.59742215 -11.55995324 C 12.79782013 11.22181411 -12.78121978 C 12.80684893 12.87342565 -10.75810019 C 12.95509854 11.43147606 -11.26271474 H 13.13506758 12.09037683 -13.36167252 H 13.36535116 10.34240843 -13.11062013 H 13.68461765 13.21937566 -10.19703897 H 13.88869018 10.98321361 -10.90472896 13 Lattice="22.77666216 0.0 0.0 0.0 22.77666216 0.0 0.0 0.0 22.77666216" Properties=species:S:1:pos:R:3 dft_energy_ryd=-181.96601351 molecule_idx=2064 crystal_idx=1781 pbc="F F F" H 8.73510669 11.77337768 -12.45619898 N 9.68722962 12.14636731 -12.42782948 H 9.76276184 12.92695487 -13.08710014 H 10.70139847 10.78029200 -13.70120758 N 10.60771005 11.12598137 -12.74774843 H 10.89772791 12.15101181 -10.58593740 C 11.68350225 10.85220607 -11.91797267 N 11.66377443 11.49385408 -10.72726503 H 12.29786557 11.75639689 -8.76745176 C 12.66344095 11.29145488 -9.69074479 H 12.82437915 10.21663365 -9.53092488 S 12.86026827 9.76408124 -12.40724739 H 13.63076013 11.73731351 -9.96829673 16 Lattice="27.601960679999998 0.0 0.0 0.0 27.601960679999998 0.0 0.0 0.0 27.601960679999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-188.13466056 molecule_idx=2065 crystal_idx=1782 pbc="F F F" H 10.27816621 12.65307152 -13.37900856 C 11.31683612 12.72187408 -13.68296891 H 11.63477878 10.90376009 -14.97953188 C 11.98311740 11.81435960 -14.50488289 H 12.07005698 14.59702179 -12.69736565 C 12.24118872 13.73231239 -13.32733648 N 13.27064074 12.25031538 -14.65480593 C 13.45431630 13.42153494 -13.94305224 H 14.01682720 11.81734479 -15.19052144 C 14.75991937 14.06306611 -13.96962662 O 14.79586136 15.18617408 -13.18453493 O 15.72491057 13.64728799 -14.62129536 H 15.93062214 16.74125385 -12.53307973 C 16.08010626 15.86402768 -13.16969585 H 16.36707577 16.15957285 -14.18749680 H 16.85370037 15.20514720 -12.75292103 17 Lattice="25.19092548 0.0 0.0 0.0 25.19092548 0.0 0.0 0.0 25.19092548" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.83632294 molecule_idx=2066 crystal_idx=1783 pbc="F F F" O 10.58908216 13.30799208 -14.05999467 O 10.91588497 15.26282889 -12.49198889 H 11.04598944 11.17218026 -10.30381596 S 11.45619005 14.10511484 -13.18741365 C 12.04896976 10.91940272 -10.66575137 N 12.22194740 13.17981350 -12.03893619 H 12.18481257 9.83060355 -10.70784759 S 12.17592744 11.58956794 -12.34041750 H 12.39374061 15.39957487 -14.93314725 C 12.81957292 14.70058501 -14.20332231 H 12.81382884 11.39900753 -10.04140249 H 13.27934413 13.84629159 -14.71484524 H 13.53887266 15.20787999 -13.55127260 C 13.90691829 11.10262436 -12.65568265 H 13.96494800 10.01104248 -12.76368613 H 14.19467391 11.58883099 -13.59582299 H 14.53541867 11.46278109 -11.83077434 17 Lattice="25.19092548 0.0 0.0 0.0 25.19092548 0.0 0.0 0.0 25.19092548" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.83632294 molecule_idx=2067 crystal_idx=1783 pbc="F F F" H 10.65118390 13.72382146 -13.35582823 H 10.99192866 13.59777156 -11.59077958 H 11.22165457 15.17556007 -12.42291644 C 11.27968428 14.08397819 -12.53091992 H 11.64772991 9.97872256 -11.63532997 H 11.90725844 11.34031096 -10.47175733 H 12.37277373 13.78759502 -15.14520008 C 12.36702965 10.48601754 -10.98328026 H 12.79286196 9.78702768 -10.25345532 S 13.01067513 13.59703461 -12.84618507 N 12.96465517 12.00678905 -13.14766638 H 13.00179000 15.35599900 -14.47875498 C 13.13763281 14.26719983 -14.52085120 S 13.73041252 11.08148771 -11.99918892 H 14.14061313 14.01442229 -14.88278661 O 14.27071760 9.92377366 -12.69461368 O 14.59752041 11.87861047 -11.12660790 70 Lattice="41.315120279999995 0.0 0.0 0.0 41.315120279999995 0.0 0.0 0.0 41.315120279999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-470.8564365 molecule_idx=2068 crystal_idx=1784 pbc="F F F" H 17.70808416 23.06150693 14.51806628 H 17.98078558 21.30271210 14.49285320 H 18.01268418 22.22560470 12.96927999 C 18.28112316 22.25627811 14.03629199 H 18.53932739 16.41185650 17.06885373 H 18.70386678 15.21634017 19.26105108 C 18.89669930 16.94608460 17.94974324 C 18.98718522 16.26750723 19.19630959 H 19.19148443 18.77062286 16.88652831 C 19.26151970 18.26968888 17.84931300 C 19.43213928 16.92952175 20.31803166 H 19.50055046 20.52991010 16.01301093 H 19.50260512 16.39567580 21.26332741 H 19.61448940 24.65804969 13.84791642 H 19.66080718 19.81531978 27.73105463 C 19.73966616 19.00964507 18.97397880 C 19.82101817 18.30358447 20.28028480 C 19.80128232 22.49781448 14.18697216 H 19.86410157 16.67534272 23.23946567 C 19.93064031 21.41412058 16.48039090 H 19.90510437 23.69099284 12.38172830 H 20.07013746 17.30815447 27.79568398 C 20.14321294 20.36609744 18.87749811 C 20.16201129 22.55521923 15.67677566 C 20.16406161 23.79500660 13.44513725 C 20.24642028 21.41099498 17.83540786 H 20.28383983 21.26235064 12.45454810 C 20.28906537 18.99041087 21.42997135 C 20.28763190 17.58789208 23.65697756 H 20.33503103 20.37170658 13.99537174 H 20.39684929 16.73218512 25.62661042 C 20.51452810 18.70849353 22.86269817 C 20.56546196 21.33300584 13.51605798 C 20.59804259 17.62029741 25.02995050 C 20.62106290 20.98305479 20.04728702 C 20.69047462 20.32846283 21.26423639 C 20.71352348 23.69127346 16.28161240 C 20.74608567 19.97857916 27.79549943 C 20.79702727 22.60305956 18.44886782 H 20.91471042 24.57937206 15.68494312 H 20.97652717 20.93986753 27.31618025 C 21.02394747 23.72366141 17.65458577 C 21.02248142 22.32111896 19.88159852 H 21.02772274 20.04921611 28.85700833 C 21.06512676 19.90055379 23.47614429 C 21.14752076 17.51657997 27.86643382 C 21.14954604 18.75635344 25.63478390 C 21.16831527 20.94541860 22.43402764 H 21.24144608 24.00340248 13.51589347 H 21.40647413 17.62057462 28.92984394 C 21.38091744 19.89745037 24.83117002 H 21.44746441 24.63621879 18.07209805 C 21.51027786 18.81376644 27.12458844 C 21.49050703 23.00795367 21.03129762 C 21.57186773 22.30186670 22.33757691 H 21.65074630 21.49624219 13.58050639 H 21.69708028 16.65352596 27.46365066 H 21.80895234 24.91587298 20.04823127 H 21.81101623 20.78164908 25.29855265 C 21.87938750 24.38202348 20.99353603 C 22.05006357 23.04182272 23.46222683 H 22.12008555 22.54092315 24.42503370 C 22.32435674 25.04404855 22.11523381 C 22.41484805 24.36543823 23.36178421 H 22.60769460 26.09522390 22.05050089 H 22.77222629 24.89967516 24.24268117 C 23.03042995 19.05532193 27.27526120 H 23.29887201 19.08597559 28.34227471 H 23.33077815 20.00887291 26.81869176 H 23.60346591 18.25007330 26.79350475 29 Lattice="36.457064280000004 0.0 0.0 0.0 36.457064280000004 0.0 0.0 0.0 36.457064280000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-542.74531178 molecule_idx=2069 crystal_idx=1785 pbc="F F F" H 16.15886177 18.98997320 -15.72084536 H 16.27153410 20.75166581 -15.42735959 S 16.82531969 13.35969652 -22.89411058 H 16.94030954 18.03850439 -18.18774363 H 16.87484518 18.78047817 -20.38736521 C 16.82710623 19.80431371 -15.41296713 H 17.18167251 19.61337499 -14.39171652 H 17.94185874 20.14594063 -20.00575071 O 17.53707624 19.99918568 -17.73940601 C 17.77441202 18.73561999 -18.39779931 C 17.65151288 14.46424846 -21.99942162 S 17.70640776 16.18941186 -22.34424318 C 17.82047677 19.05793538 -19.90434050 H 18.19744743 16.17860736 -17.55152598 C 18.00741892 19.89187602 -16.37142363 H 18.37530556 22.01759340 -16.27144148 O 18.74723266 18.64626970 -16.30649301 C 19.01833012 18.20582233 -17.65874817 C 19.17456872 16.68161403 -17.56346007 C 18.92201642 21.08150954 -16.09513783 H 19.67750804 16.45347224 -16.61251187 C 18.74197193 16.68864187 -21.02194306 S 18.59572587 14.08013872 -20.56168008 S 19.19988625 18.38267967 -20.89765025 H 19.26401410 21.06001816 -15.05178729 C 19.16598910 15.69219211 -20.18416058 H 19.79288682 21.04606730 -16.76251220 H 19.94099922 18.66876067 -18.05135725 S 20.24864122 15.87572376 -18.80643357 21 Lattice="30.39687756 0.0 0.0 0.0 30.39687756 0.0 0.0 0.0 30.39687756" Properties=species:S:1:pos:R:3 dft_energy_ryd=-289.51609325 molecule_idx=2070 crystal_idx=1786 pbc="F F F" H 13.67872832 16.87762002 -15.91218805 H 13.70971793 12.28425039 -17.33218841 N 14.19727742 12.76198197 -16.58294720 N 14.22986264 14.14268215 -16.54254270 H 14.79443766 19.07898497 -15.83412541 H 14.73440180 18.36477922 -14.19019305 C 14.77238644 16.91553403 -15.79999081 C 14.84945466 12.14379206 -15.55165444 H 14.83537504 15.84244586 -13.90206206 C 14.91816878 14.41528622 -15.45305574 S 15.05700855 10.53772451 -15.17642916 C 15.17221989 18.25775989 -15.20025275 H 15.19712090 16.82193086 -16.81053063 C 15.25599321 15.76020673 -14.91914542 N 15.31756186 13.24652091 -14.82907233 H 15.57046899 12.47374546 -13.05323595 N 16.03869381 13.18564750 -13.63143922 H 16.34613383 15.82488562 -14.78886014 O 16.61786509 18.29895562 -15.12128205 H 16.87350074 19.10565594 -14.64110413 H 16.95956238 12.78554994 -13.85364014 21 Lattice="31.42162044 0.0 0.0 0.0 31.42162044 0.0 0.0 0.0 31.42162044" Properties=species:S:1:pos:R:3 dft_energy_ryd=-289.51571385 molecule_idx=2071 crystal_idx=1786 pbc="F F F" H 13.67644750 13.45020403 -16.96064960 H 14.57606920 16.50806005 -16.16431624 N 14.68573780 13.61157076 -17.07268237 S 15.04613120 11.12798781 -15.07085149 H 14.97643048 18.94645130 -15.94850534 H 15.06244875 12.71853869 -17.42319693 N 15.22777191 13.77012537 -15.79293348 C 15.42637707 12.73501840 -14.87274589 C 15.63856993 16.25238354 -16.00790844 C 15.71262791 14.95849802 -15.27293334 N 16.01677104 13.41080274 -13.84067126 H 16.04592232 16.11211846 -17.01950574 H 16.28628143 19.47861333 -17.79794024 C 16.06343972 18.73798081 -15.97781565 H 16.00464759 17.46735905 -14.24923219 N 16.19746139 14.76199822 -14.06304496 H 16.33858055 12.98673963 -12.97798132 C 16.34786744 17.40798757 -15.29228164 H 16.58908986 19.55425038 -15.45232827 O 16.51849550 18.64777564 -17.34840274 H 17.43222260 17.22492739 -15.26346400 15 Lattice="24.132207960000002 0.0 0.0 0.0 24.132207960000002 0.0 0.0 0.0 24.132207960000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-89.22245009 molecule_idx=2072 crystal_idx=1787 pbc="F F F" H 9.71504380 12.19469398 -10.36214360 H 10.03804852 9.81878528 -11.03957869 C 10.55173555 11.91955982 -11.00541570 C 10.73182464 10.58545079 -11.38499562 H 11.29380962 13.94630704 -11.15653469 C 11.43819717 12.90557548 -11.45552214 C 11.80921838 10.24359950 -12.21230595 H 11.96284065 9.20569810 -12.50993299 C 12.51735772 12.57652342 -12.28927374 C 12.69286755 11.23114286 -12.65602713 H 13.15465087 14.63769262 -12.48209803 C 13.47264245 13.63282966 -12.79032393 H 13.53244676 10.95993852 -13.29940214 H 13.53620681 13.61506911 -13.88886695 H 14.48919316 13.46321758 -12.40366241 28 Lattice="34.73409492 0.0 0.0 0.0 34.73409492 0.0 0.0 0.0 34.73409492" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.26466336 molecule_idx=2073 crystal_idx=1788 pbc="F F F" H 13.50001373 17.91706882 -17.42372594 H 13.99046885 15.91819840 -18.60244690 H 13.99137269 15.98378978 -16.09520121 C 14.54420939 18.25969926 -17.42090766 H 14.70090191 18.90092427 -16.54707175 H 14.72058348 18.85117314 -18.32595358 C 15.06420405 16.15340940 -18.62878178 C 15.06258639 16.23060470 -16.07924863 H 15.26163538 16.87221062 -15.20917996 H 15.27229992 16.73811412 -19.53591998 C 15.40500523 16.98485601 -17.37771234 H 15.62987714 15.21688126 -18.66541607 H 15.63622484 15.30273374 -15.98314346 O 16.88054739 19.68698626 -17.40460776 N 16.88878814 17.29196541 -17.38183035 C 17.47620199 18.61470404 -17.38934302 S 17.79400887 14.67219371 -17.32725252 C 17.89896032 16.32150816 -17.35732363 C 18.94096785 18.41370568 -17.37314219 C 19.19159410 17.04220391 -17.35608174 H 19.74085652 20.42170210 -17.38205103 C 19.96595547 19.35510426 -17.36975388 C 20.49487097 16.55004982 -17.33566949 H 20.67326855 15.47463688 -17.32159302 C 21.28113583 18.86910864 -17.34905525 C 21.53841526 17.48630317 -17.33194817 H 22.11906579 19.56649965 -17.34604623 H 22.57148458 17.13916954 -17.31509716 14 Lattice="23.8441644 0.0 0.0 0.0 23.8441644 0.0 0.0 0.0 23.8441644" Properties=species:S:1:pos:R:3 dft_energy_ryd=-186.7651051 molecule_idx=2074 crystal_idx=1789 pbc="F F F" S 9.31688776 10.51138161 -11.89072673 H 9.55628886 11.80856647 -9.43758877 N 10.40693473 11.98238336 -9.96148727 C 10.51938541 11.46582316 -11.21565149 H 11.11832841 12.59473210 -9.57465652 H 11.24148913 10.79222639 -13.68868621 C 11.74250040 11.79938935 -11.92378047 N 11.94255860 11.36535465 -13.21808547 C 12.87389487 12.54628467 -11.56509036 H 13.05004260 13.02663030 -10.60729040 C 13.14499909 11.80917787 -13.68586155 H 13.48048220 11.57722534 -14.69019073 C 13.75266752 12.55109957 -12.67246682 H 14.72049025 13.03667500 -12.73538718 26 Lattice="37.93766004 0.0 0.0 0.0 37.93766004 0.0 0.0 0.0 37.93766004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-480.93048881 molecule_idx=2075 crystal_idx=1790 pbc="F F F" S 15.96997847 21.48436227 -18.75179031 H 16.06165143 24.19440191 -17.76426054 H 16.85808864 19.18844654 -19.05989562 N 17.00458687 23.92537774 -18.02824521 C 17.13323464 20.20035305 -18.77909653 C 17.24193152 22.57546027 -18.21490726 H 17.73852599 24.39202180 -17.49962093 H 17.73020930 14.66467908 -17.54053600 S 17.76796027 16.48422885 -19.79019194 C 18.36660740 20.66935325 -18.39791723 N 18.42353048 22.01839617 -18.07566112 N 18.60103674 15.18599495 -17.51424466 H 18.85741853 17.74177939 -21.62715953 C 18.97187277 15.86026754 -18.66208401 C 19.05659513 17.17583284 -20.72356986 H 19.37133173 14.70539744 -17.05395077 H 19.38010389 18.77223529 -18.36552505 C 19.60844114 19.84353522 -18.34349493 N 20.21410500 16.15296041 -18.96847671 H 20.21201164 20.08706084 -17.46010764 C 20.26725474 16.90238946 -20.13648466 S 20.64684169 20.23399542 -19.84598302 H 21.51609369 17.67604851 -21.69983774 C 21.57192299 17.40990011 -20.63793768 S 22.18252050 18.91022805 -19.70287566 H 22.37152033 16.67066929 -20.48152114 12 Lattice="22.596416639999997 0.0 0.0 0.0 22.596416639999997 0.0 0.0 0.0 22.596416639999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-289.86819408 molecule_idx=2076 crystal_idx=1791 pbc="F F F" O 8.21542786 13.96588648 -11.15881307 C 9.13459054 13.16882062 -11.19959612 S 9.73020088 12.43248943 -12.73272564 S 10.02672289 12.61922042 -9.73479700 C 10.99280233 11.46478027 -11.99443129 C 11.12772927 11.54910883 -10.58106657 N 11.78155051 10.68272911 -12.73328506 N 12.04719047 10.84729040 -9.91688737 C 12.71083622 9.97436290 -12.05806445 C 12.84093749 10.05568033 -10.66750477 H 13.35738769 9.32417618 -12.65111215 H 13.59573463 9.47656585 -10.13282728 17 Lattice="27.60397164 0.0 0.0 0.0 27.60397164 0.0 0.0 0.0 27.60397164" Properties=species:S:1:pos:R:3 dft_energy_ryd=-280.36192173 molecule_idx=2077 crystal_idx=1792 pbc="F F F" H 9.96625399 12.11894960 -13.63410672 O 10.68291951 14.30890876 -13.33814756 O 10.93634150 12.07737909 -13.77640506 C 11.40428812 13.36022868 -13.60457565 C 12.88482228 13.45010394 -13.78202552 H 12.93306508 15.62451687 -13.63606116 H 13.22485177 11.32383353 -14.17166924 C 13.51881939 14.70806974 -13.72155525 C 13.64653486 12.31716973 -14.05012116 C 14.91418576 14.79363844 -13.77549554 N 14.99652191 12.44740892 -14.16616960 O 15.05541350 17.14023945 -13.96856641 C 15.64511464 13.62997673 -13.97092124 H 15.54777904 11.61630217 -14.38205791 C 15.68814281 16.12225254 -13.59165105 H 16.73393363 13.63906519 -13.95866267 O 16.83490735 15.93585172 -13.08570326 14 Lattice="30.94687512 0.0 0.0 0.0 30.94687512 0.0 0.0 0.0 30.94687512" Properties=species:S:1:pos:R:3 dft_energy_ryd=-338.04082801 molecule_idx=2078 crystal_idx=1793 pbc="F F F" H 12.32724296 13.95384348 -17.95674703 C 13.29457082 14.11155911 -17.48462870 S 13.42721865 15.42439216 -16.33940187 C 14.39446736 13.37457220 -17.72692612 H 14.44046645 12.53294165 -18.41566861 S 15.07695517 17.14354452 -14.06611193 C 15.12532569 15.10993960 -15.93580634 C 15.80962726 15.82500669 -14.99914262 S 15.85799387 13.79140102 -16.86883892 H 16.49447878 18.40201055 -12.51928286 C 16.54048555 17.56037247 -13.20802751 S 17.50773423 15.51055683 -14.59554456 C 17.64037218 16.82339553 -13.45031988 H 18.60770797 16.98111109 -12.97819999 14 Lattice="20.858365080000002 0.0 0.0 0.0 20.858365080000002 0.0 0.0 0.0 20.858365080000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-188.98315033 molecule_idx=2079 crystal_idx=1794 pbc="F F F" H 8.24515082 9.54265049 -12.00105436 O 8.36404497 11.64751177 -10.51998728 H 8.46423315 12.43742059 -9.94116466 O 9.10585226 9.08634167 -11.90250100 C 9.55912167 10.98397570 -10.43524738 C 9.88431448 9.82361065 -11.06632452 C 10.66858007 11.45213839 -9.62816862 O 10.64072912 12.48594877 -8.93869014 H 11.25892088 8.36837119 -10.27951443 C 11.27631088 9.36300153 -10.75203334 C 11.81984985 10.46019941 -9.79834089 H 11.87755113 9.27418808 -11.67059523 H 12.11543262 10.06425455 -8.81700094 H 12.69059286 10.98107190 -10.22006196 19 Lattice="26.73894132 0.0 0.0 0.0 26.73894132 0.0 0.0 0.0 26.73894132" Properties=species:S:1:pos:R:3 dft_energy_ryd=-287.11754625 molecule_idx=2080 crystal_idx=1795 pbc="F F F" H 11.78539789 14.35254459 -16.41266598 O 12.17425924 14.30212277 -15.51292221 S 12.15223787 10.86314691 -13.62670210 H 11.95628833 11.47544899 -12.43475047 H 12.36265980 14.25242985 -13.23113764 H 12.32704235 15.05097978 -11.06118510 C 13.11873405 13.30704227 -15.56633560 N 13.29553375 13.86261813 -13.14514249 C 13.42264617 15.01435726 -10.98653267 H 13.81739753 16.03439898 -11.09870332 O 13.36909639 12.68357166 -16.58606460 C 13.82182897 11.54912185 -13.92074706 H 13.71588593 14.65135671 -9.99464662 C 13.82440804 13.06131044 -14.23895118 H 14.22139420 11.00483687 -14.78513653 C 14.06623981 14.12792421 -12.03893414 H 14.46561010 11.37398333 -13.05199729 H 14.88204222 13.34846380 -14.37824323 O 15.21910343 13.68214762 -11.92700766 14 Lattice="24.31996812 0.0 0.0 0.0 24.31996812 0.0 0.0 0.0 24.31996812" Properties=species:S:1:pos:R:3 dft_energy_ryd=-220.33978221 molecule_idx=2081 crystal_idx=1796 pbc="F F F" H 9.63225032 13.79458164 -12.37023255 N 10.42880454 11.91476025 -11.95459420 N 10.48557822 13.25265729 -12.29020643 H 11.41667041 9.42376278 -11.94982692 C 11.68705363 11.52482066 -11.96438049 C 11.74507263 13.73005984 -12.52511031 C 12.17825971 10.15598811 -11.65899406 S 12.29150380 15.22993010 -12.98829527 H 12.37654466 10.04514663 -10.58247068 N 12.51691401 12.58424221 -12.29016670 H 13.11528820 9.96516841 -12.19681694 N 13.90790323 12.51005135 -12.42324234 H 14.13162430 12.96229150 -13.32081368 H 14.31146293 13.13146979 -11.70977997 19 Lattice="29.58317964 0.0 0.0 0.0 29.58317964 0.0 0.0 0.0 29.58317964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-394.34311794 molecule_idx=2082 crystal_idx=1797 pbc="F F F" O 11.61046210 13.20743167 -12.94595252 C 12.56217637 13.65737634 -13.56870803 N 12.76558223 13.50363008 -14.93425308 H 13.39873176 13.38136587 -17.36504132 H 13.41538324 14.53158081 -11.85644792 N 13.56096581 14.40602557 -12.85849959 C 13.82126939 14.03495433 -15.48224647 N 14.07509348 13.90990681 -16.81359747 C 14.65850328 15.00079494 -13.40155455 N 14.79352123 14.78239449 -14.78739192 C 15.21003074 14.43985695 -17.51605232 O 15.30653327 14.23567115 -18.71820299 N 15.48581236 15.70121564 -12.67842788 C 15.90112783 15.31284778 -15.47932498 N 16.12140437 15.15901860 -16.75413625 C 16.58894772 16.28630376 -13.28771623 N 16.75159700 16.02365163 -14.68943834 O 17.41246126 16.99126764 -12.72080890 H 17.56431812 16.43862740 -15.14612075 22 Lattice="33.5721834 0.0 0.0 0.0 33.5721834 0.0 0.0 0.0 33.5721834" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.91710381 molecule_idx=2083 crystal_idx=1798 pbc="F F F" H 13.44392520 17.36395224 -12.67837337 C 14.49705831 17.09410213 -12.80701445 H 14.69139082 16.07108983 -12.46007628 O 14.75062438 17.19931503 -14.23659920 H 15.14701009 17.78846216 -12.25770546 H 15.28308152 16.59607027 -16.65282455 C 15.98677488 16.75689109 -14.62999790 C 16.17275826 16.95737876 -16.11815709 H 16.20227374 18.03927842 -16.32010928 O 16.81083861 16.28124292 -13.85612840 H 16.85366035 16.87944193 -20.90737002 N 16.97122583 17.33317494 -18.84297734 H 17.40332873 15.19596744 -16.48844095 C 17.44337584 16.28599192 -16.63880161 C 17.58359635 17.28145810 -20.18834489 C 17.67135815 16.56555868 -18.09034190 H 17.85087264 18.29686277 -20.51469318 H 18.31981281 16.62660698 -16.06608105 O 18.76016920 15.91030364 -18.63730087 H 18.80968517 15.47656409 -20.67525795 C 18.82812884 16.36586668 -20.03231399 H 19.78132262 16.89669235 -20.16336259 24 Lattice="31.06922616 0.0 0.0 0.0 31.06922616 0.0 0.0 0.0 31.06922616" Properties=species:S:1:pos:R:3 dft_energy_ryd=-480.31344935 molecule_idx=2084 crystal_idx=1799 pbc="F F F" H 11.80349504 14.68214823 -14.35382348 H 11.98772621 16.43652065 -14.07465431 H 12.43695490 15.82949662 -16.48154655 C 12.52515937 15.51163544 -14.34173122 C 13.19450384 15.64134115 -15.70745507 H 13.73606469 14.71821022 -15.95621793 S 13.68562144 15.26195232 -12.93363864 S 14.38667565 17.05069276 -15.69794223 S 14.62841724 13.49464507 -13.33837628 S 15.02715352 17.12674459 -17.63723576 H 15.76699429 14.08899315 -15.42258179 C 16.09359531 13.92023006 -14.38876759 H 16.29695873 16.02655194 -13.92408834 H 16.68786147 12.99327994 -14.36359064 H 16.37720824 15.18949102 -17.03675848 C 16.50516968 16.03227671 -17.73018361 H 16.48101405 15.62451924 -18.75421232 C 16.88963867 15.10505306 -13.86045109 H 17.88442072 17.68913649 -18.03167171 H 17.18106953 14.94246419 -12.81364211 C 17.84316503 16.72825071 -17.49429151 S 18.45467253 15.38866559 -14.80252943 S 18.22783116 17.18739538 -15.75778519 H 18.66582036 16.09749710 -17.86401646 24 Lattice="31.30345008 0.0 0.0 0.0 31.30345008 0.0 0.0 0.0 31.30345008" Properties=species:S:1:pos:R:3 dft_energy_ryd=-466.84872796 molecule_idx=2085 crystal_idx=1800 pbc="F F F" O 12.53719909 14.27689139 -18.32663124 O 12.80341357 16.44866653 -18.65201151 N 12.97927826 15.37937322 -18.08906556 H 13.63696642 17.43265861 -16.67225093 O 13.86832595 15.37030065 -16.91329537 C 14.42629397 16.67457089 -16.60692394 O 14.61682350 15.51241032 -14.34198354 H 14.84663493 17.52194019 -14.63689140 C 15.05727471 16.58617956 -15.17116414 H 15.23373581 13.83416472 -15.45714395 H 15.46372847 13.75568427 -13.67055507 C 15.52123875 14.40017811 -14.55545688 H 15.53819678 16.64726410 -18.51424450 C 15.64744970 16.97806214 -17.47511415 H 15.86804200 18.06315398 -17.45178395 C 16.57368877 16.36867599 -15.45557615 O 16.72372635 16.22333618 -16.87962586 C 16.89983202 15.03403496 -14.76685831 H 17.20332903 17.19132708 -15.07832442 O 17.54039436 15.40577713 -13.50919566 H 17.58196127 14.42653643 -15.37341258 N 18.19174221 14.27689892 -12.83427346 O 18.13174028 13.18674677 -13.38154579 O 18.71817436 14.61435842 -11.79586220 26 Lattice="30.57421248 0.0 0.0 0.0 30.57421248 0.0 0.0 0.0 30.57421248" Properties=species:S:1:pos:R:3 dft_energy_ryd=-348.79236619 molecule_idx=2086 crystal_idx=1801 pbc="F F F" H 13.64994426 15.42015063 -16.61689657 H 13.89029204 13.51925281 -18.09775507 O 14.08018688 12.89303918 -15.14806557 O 14.47439640 13.28539988 -12.30094474 H 14.22957407 16.04874881 -11.45691591 H 14.25607095 16.84767739 -14.31925794 C 14.46218864 14.05688584 -15.17751872 C 14.58527793 14.84093702 -16.49261284 C 14.77470618 14.39853093 -12.69179341 N 14.81357252 14.81927451 -14.06152340 C 14.82619508 13.93073724 -17.70849474 H 14.89251838 15.44653865 -19.29571620 C 15.16063356 15.61892051 -11.85957330 C 15.17855195 16.24911549 -14.18757235 H 15.45715764 13.08972776 -17.39209450 C 15.58077788 14.83596351 -18.68836681 N 15.74161554 15.76667119 -16.51454080 H 15.77945630 15.31359082 -11.00902505 H 15.74067904 17.63311363 -12.58507941 C 15.84876956 16.57515652 -12.84171609 C 16.08241389 16.53447908 -15.39769935 C 16.37804199 15.78936747 -17.80083656 H 16.25234222 14.30847130 -19.37436722 O 16.98297274 17.36405220 -15.35802983 H 16.92221068 16.35860340 -12.92155354 O 17.35518033 16.45132073 -18.09777666 14 Lattice="22.16056752 0.0 0.0 0.0 22.16056752 0.0 0.0 0.0 22.16056752" Properties=species:S:1:pos:R:3 dft_energy_ryd=-243.78385363 molecule_idx=2087 crystal_idx=1802 pbc="F F F" O 9.17936950 11.04938283 -11.35235994 H 9.99283670 9.22529548 -12.17021666 H 10.11029894 11.59929843 -13.22304137 C 10.25129135 10.09170257 -11.55492298 C 10.31773149 11.45393892 -12.15855955 H 10.58570337 9.75229746 -9.42679798 H 10.73631391 13.21267613 -10.94331197 C 11.14602219 9.87946817 -10.36083774 C 11.26107421 12.40712001 -11.46997907 H 11.85774118 9.05758856 -10.50837129 O 11.97552704 12.00452387 -8.87529353 H 12.02682834 12.81426308 -12.14134694 S 12.15589712 11.41509786 -10.19673788 O 13.49413364 11.12811566 -10.70899216 15 Lattice="26.50905684 0.0 0.0 0.0 26.50905684 0.0 0.0 0.0 26.50905684" Properties=species:S:1:pos:R:3 dft_energy_ryd=-303.588957 molecule_idx=2088 crystal_idx=1803 pbc="F F F" S 11.88324144 17.44152402 -14.05238555 H 11.70479345 12.29861029 -14.37856897 H 12.18290897 9.70296708 -14.08810287 C 12.53423827 11.87648063 -13.81518180 O 12.49659473 14.81639240 -13.74565518 C 12.79687433 10.49181194 -13.65820915 C 12.75545556 16.17829967 -13.49019312 C 13.46193277 12.66874707 -13.15389140 C 13.48179733 14.10235414 -13.07958943 C 13.91858458 10.25213745 -12.89062985 N 13.86825846 16.13316303 -12.69679473 H 14.34760728 16.94532364 -12.32398048 H 14.35399364 9.29466813 -12.61837520 N 14.32931179 14.86653597 -12.43491190 S 14.65869136 11.70526854 -12.34781430 17 Lattice="27.4649508 0.0 0.0 0.0 27.4649508 0.0 0.0 0.0 27.4649508" Properties=species:S:1:pos:R:3 dft_energy_ryd=-280.31638713 molecule_idx=2089 crystal_idx=1804 pbc="F F F" H 10.97428660 13.86716040 -14.81331507 H 11.30466592 15.67744863 -13.07566167 C 11.92123439 13.99662222 -14.28947034 C 12.10270656 14.98314764 -13.34268361 O 12.76739500 12.18115054 -15.54825336 O 12.69486306 16.89668686 -11.45258237 C 12.98457378 13.11590364 -14.60851360 C 13.34945934 15.11743724 -12.68464790 H 13.62781726 11.65677577 -15.63185509 N 13.63105134 16.12517069 -11.69750933 C 14.24170702 13.24023961 -13.93554119 C 14.40360281 14.25084374 -12.97627804 O 15.19809689 11.40178033 -15.14185434 C 15.31266144 12.29996306 -14.28204053 H 15.35169642 14.37312373 -12.45181211 O 16.47049816 12.46557774 -13.58655020 H 17.09575974 11.78304384 -13.91350684 32 Lattice="29.8400004 0.0 0.0 0.0 29.8400004 0.0 0.0 0.0 29.8400004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-255.04278423 molecule_idx=2090 crystal_idx=1805 pbc="F F F" H 12.59794733 13.56738375 -15.45598587 N 12.68815997 16.10371561 -16.06467942 C 13.13502251 14.13651913 -14.69685149 C 13.17291655 15.53267048 -14.80702400 H 13.45161394 18.29486846 -14.65725485 N 13.53295285 16.11567727 -17.01097381 H 13.68707188 11.45618122 -14.49971932 C 13.94505592 16.31894627 -13.93929181 C 14.02268358 13.48208677 -13.83309607 H 14.16103354 13.59198405 -17.21847138 C 14.33422182 17.72305864 -14.33807554 C 14.52426041 12.10598958 -14.20902925 C 14.57884097 15.65147582 -12.87614293 C 14.66156437 14.25733205 -12.84889083 H 14.77279730 18.23558020 -13.47180024 C 14.84337721 15.55513241 -16.67291345 C 14.96217543 14.16093160 -16.74507478 H 14.97165979 18.30136581 -16.37234340 H 15.01921798 11.63988136 -13.34638549 H 15.14344017 11.51339530 -16.25247024 H 15.14661915 16.23949232 -12.15241387 H 15.31341929 13.77034648 -12.12113331 C 15.39934203 17.73432619 -15.53373766 C 15.57930982 12.11464833 -15.44267869 C 15.77212814 16.33745325 -15.97165954 C 15.90552583 13.50220674 -15.94555591 H 16.30130011 18.26056178 -15.19511355 H 16.49141202 11.60403678 -15.10542943 C 16.88865815 15.67090324 -15.43477426 C 16.93122147 14.27603151 -15.37285299 H 17.65193381 16.25794078 -14.91957460 H 17.71055166 13.78531163 -14.78603688 22 Lattice="28.9784628 0.0 0.0 0.0 28.9784628 0.0 0.0 0.0 28.9784628" Properties=species:S:1:pos:R:3 dft_energy_ryd=-441.188788 molecule_idx=2091 crystal_idx=1806 pbc="F F F" O 12.27264068 13.59568056 -11.93360218 H 12.65654941 15.30071066 -12.08222183 O 12.82089861 11.72194177 -12.92166448 N 12.91704014 12.97525198 -12.82579192 N 13.25804573 15.83428802 -12.71895933 H 13.43613603 16.84462393 -12.71662833 C 13.75935204 13.69124087 -13.73184587 C 13.90535847 15.12560456 -13.65005573 H 13.88693442 11.07352288 -14.29286947 O 14.45488882 17.89068384 -13.68609632 C 14.47349447 12.95566919 -14.73003216 N 14.46351081 11.63491710 -14.91868749 C 14.77313721 15.76925613 -14.60779790 N 14.98904008 17.18163881 -14.58519195 H 15.04823737 11.31918486 -15.69898984 N 15.27634085 13.62071312 -15.63308572 C 15.43902685 14.99003561 -15.60629711 O 15.71681255 17.71479613 -15.46557946 O 15.91311951 12.91956209 -16.55965818 N 16.24745156 15.43555799 -16.56935803 H 16.40670627 16.44080507 -16.62323091 H 16.62039392 14.69943056 -17.17747145 9 Lattice="17.23694364 0.0 0.0 0.0 17.23694364 0.0 0.0 0.0 17.23694364" Properties=species:S:1:pos:R:3 dft_energy_ryd=-155.78705489 molecule_idx=2092 crystal_idx=1807 pbc="F F F" O 6.45613297 9.07062723 -8.09624674 H 7.68407042 10.06456800 -10.12954724 C 7.60701790 8.88663979 -8.46893175 N 8.22344377 9.43797924 -9.54729561 O 8.39934382 8.01317002 -7.70111645 H 9.18417173 9.18004168 -9.75492424 N 9.77017464 7.86611321 -8.19652315 H 9.88112425 6.84568533 -8.25084489 H 10.33415172 8.17480676 -7.39420117 22 Lattice="27.9145062 0.0 0.0 0.0 27.9145062 0.0 0.0 0.0 27.9145062" Properties=species:S:1:pos:R:3 dft_energy_ryd=-222.36138645 molecule_idx=2093 crystal_idx=1808 pbc="F F F" N 10.94350187 11.84729297 -12.55234362 N 11.55929267 10.70032423 -12.43237331 N 11.91194939 12.75504217 -12.83563191 H 12.72455857 14.77535955 -15.18812257 H 11.74669441 13.73826517 -13.06562609 N 12.90832013 10.83536209 -12.64044830 C 13.11122579 12.12872225 -12.89480723 N 13.28017466 14.77217584 -14.33022911 H 13.35432831 16.88213805 -14.60350374 H 14.05387544 13.05697440 -15.32034581 C 14.00851375 16.06644209 -14.26799881 C 14.32565990 13.69766716 -14.46759941 C 14.39753429 12.81738684 -13.20247462 H 14.69319828 13.45396209 -12.35138356 H 14.29889067 16.26774446 -13.22374899 H 14.98815125 15.89699208 -16.19886462 H 15.17375460 12.04921852 -13.32479094 C 15.26205890 15.85726182 -15.13265791 C 15.67291300 14.42957994 -14.73166125 H 16.27864080 13.91727597 -15.48921331 H 16.05247375 16.59823329 -14.95201110 H 16.26065573 14.46294537 -13.80053008 33 Lattice="34.394242680000005 0.0 0.0 0.0 34.394242680000005 0.0 0.0 0.0 34.394242680000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-314.25619427 molecule_idx=2094 crystal_idx=1809 pbc="F F F" H 13.77046168 16.12920707 -14.27198073 H 13.99355604 18.21700600 -15.69933028 H 14.03090101 15.10306879 -15.71081491 H 14.26160596 17.20690474 -17.14671789 C 14.53245523 15.63003020 -14.88847843 C 14.75777601 17.71174453 -16.30817098 H 15.06637179 14.90058798 -14.26524084 H 15.44253727 18.47695030 -16.69890950 C 15.49481078 16.70357725 -15.41953403 H 15.48029146 17.89591080 -13.63290835 O 16.02171621 15.28919472 -17.62388060 C 16.22806623 17.39970283 -14.26932127 H 16.66469559 17.78564244 -18.48589359 S 16.72699471 15.80444832 -16.45334808 H 16.78137129 16.67351451 -13.66028374 H 16.92607243 18.15659512 -14.65003421 O 17.48424360 14.91028295 -15.58142840 C 17.72518368 17.59842845 -18.27606568 N 17.79844294 17.00427311 -16.91731142 H 18.14841413 15.64585380 -19.29811404 H 18.18878579 19.56128658 -19.08254234 C 18.39425635 16.70667980 -19.31622268 H 18.42279620 18.33545505 -20.88320709 H 18.48733194 19.43763809 -17.33634510 H 18.74016685 16.70734581 -16.64942975 C 18.56334959 18.90061828 -18.28953204 C 18.80471538 17.34503762 -20.62968427 H 18.91662433 16.67262136 -21.47973799 C 19.81855640 17.21789213 -19.51128410 C 20.00552729 18.43680430 -18.61275907 H 20.53059425 18.13338460 -17.69226650 H 20.60081457 19.23669763 -19.07649568 H 20.64701754 16.52211929 -19.63923085 19 Lattice="28.10089044 0.0 0.0 0.0 28.10089044 0.0 0.0 0.0 28.10089044" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.79766955 molecule_idx=2095 crystal_idx=1810 pbc="F F F" H 10.88594278 12.45501668 -14.04982965 C 11.82881255 12.95491344 -13.80985851 O 11.89837693 13.56066397 -12.49241870 O 11.81046911 13.95824366 -15.96664691 H 12.43418966 11.48074046 -12.22068983 C 12.43269880 13.78040500 -14.91438643 C 12.72216823 12.39254397 -12.75168329 H 13.57585690 15.77980606 -16.24900676 C 13.78309952 14.35921745 -14.65731814 C 14.23754949 15.41172505 -15.46493136 C 14.20083276 12.66890279 -12.81926806 C 14.62690631 13.83211240 -13.64985523 O 14.99841259 11.95193494 -12.20646667 C 15.50467055 15.95763205 -15.25768337 H 15.84706309 16.78638324 -15.87792348 C 15.90961205 14.36857083 -13.46966626 C 16.34115028 15.43549366 -14.25849954 H 16.55206653 13.93094256 -12.70608626 H 17.33370954 15.85833955 -14.10136930 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2096 crystal_idx=1811 pbc="F F F" H 4.45700495 5.34406402 -4.53228694 O 4.80789265 4.69528738 -5.16750822 H 5.73510239 4.96064861 -5.30020484 14 Lattice="20.36922552 0.0 0.0 0.0 20.36922552 0.0 0.0 0.0 20.36922552" Properties=species:S:1:pos:R:3 dft_energy_ryd=-195.65109897 molecule_idx=2097 crystal_idx=1811 pbc="F F F" O 7.84052771 9.53961105 -10.16814889 O 8.46905566 11.33378557 -8.92422105 C 8.66642817 10.39193874 -9.87692632 H 9.87438337 8.47179237 -11.17698080 H 9.78486093 10.98442419 -11.58406256 C 10.02855415 10.53887212 -10.60726017 H 9.33532868 11.84539586 -8.92926841 C 10.66418886 9.16822834 -10.85713654 N 10.88120049 11.48350273 -9.85472013 H 11.46575621 12.04582090 -10.47322482 O 11.26812323 8.75073612 -9.61110922 H 11.43254352 9.24605851 -11.64659868 H 11.49062952 10.95867574 -9.22039034 H 11.33908875 7.78182687 -9.61062119 43 Lattice="44.7211044 0.0 0.0 0.0 44.7211044 0.0 0.0 0.0 44.7211044" Properties=species:S:1:pos:R:3 dft_energy_ryd=-900.40817251 molecule_idx=2098 crystal_idx=1812 pbc="T T T" O 18.35824910 21.75520076 23.47768485 O 18.27059884 20.96854013 25.54229827 N 18.78333791 21.52241726 24.59767706 H 20.11893049 23.10199172 23.16236726 O 20.10715160 18.31289074 21.31860542 O 20.16488996 21.97217353 24.91768318 H 20.18239629 20.77478594 21.84650842 H 20.55313452 19.86058606 23.33098160 H 20.46531867 22.79197326 21.22723822 C 20.85078761 22.62433401 23.82090705 C 20.99178142 20.44510127 22.50953683 H 21.46137448 23.40323750 24.29396300 O 21.43140617 27.17116717 22.59434757 H 21.07543483 24.64362943 19.67007056 N 21.30597421 18.44541104 21.14678572 O 21.35951090 25.14058963 21.68953818 C 21.50887608 22.90772021 20.90948898 N 21.75413484 26.54823358 21.60420036 H 21.63044237 22.29664885 19.99296348 C 21.79978694 21.66012629 23.04266177 C 21.72679118 24.36565312 20.51324003 O 22.33521222 26.90191684 20.59081877 O 21.93910982 19.62786884 21.77402180 H 22.24661574 20.62475041 24.87272980 O 22.10971779 17.77549988 20.53771898 N 22.41760459 22.46351451 21.97319378 C 22.81425763 21.09212968 24.05656985 H 22.76955094 24.56275489 20.23559821 O 23.60073845 22.19179851 24.57778813 H 23.47298335 20.33568795 23.61168234 H 23.73267216 22.01467382 20.38592816 C 23.76433876 22.13798198 21.48105516 H 24.12963108 21.18547281 21.88273261 N 24.33856453 21.82779578 25.81393247 O 24.19500763 20.69207576 26.22792603 O 24.99478751 22.75726460 26.22759855 H 24.37552088 24.24293360 21.55405279 C 24.76510360 23.25499431 21.82743003 H 25.00833210 23.25204387 22.89657267 O 25.08473191 23.96708200 19.32111797 O 26.05400631 23.03235564 21.19024329 N 26.09052632 23.44337491 19.78449142 O 27.15924699 23.20218665 19.26661833 30 Lattice="35.40210408 0.0 0.0 0.0 35.40210408 0.0 0.0 0.0 35.40210408" Properties=species:S:1:pos:R:3 dft_energy_ryd=-608.88820888 molecule_idx=2099 crystal_idx=1813 pbc="F F F" O 14.94666016 18.40985100 -14.81795046 O 15.28300662 15.72946415 -16.90941882 O 15.45575901 17.81553974 -17.61949362 N 15.72208049 16.87362191 -16.87238319 H 15.74003203 16.74461169 -20.36048947 N 16.14726493 18.17897019 -14.75150952 O 16.30153952 15.57518362 -14.14632768 C 16.77866834 17.21788285 -15.79145364 C 16.75749556 16.37832083 -20.14415284 H 16.72329856 15.76067794 -19.23885398 O 16.96807339 18.61941478 -13.94211122 H 17.38102969 16.10833279 -21.97884261 N 17.10992422 15.91392410 -15.00362066 O 17.24642364 15.53123293 -21.20187272 C 17.66660523 17.54906626 -19.94175338 H 17.77906060 18.88318460 -16.71280778 N 17.93776969 18.44778622 -20.87433041 C 18.01224065 17.84565969 -16.44227684 O 18.15510051 15.34601389 -15.32615267 N 18.43907434 17.80308128 -18.82406241 N 18.40141932 17.07927786 -17.63179356 N 18.89757736 19.31408226 -20.37305666 H 18.80247914 17.87970084 -15.68180538 C 19.19392197 18.92522636 -19.14390986 O 19.36572252 20.53116072 -17.32017128 H 18.94902488 21.20790200 -17.88740748 H 19.25206161 16.53502259 -17.49737003 C 20.10041564 19.64313354 -18.20510002 H 20.62985590 18.94306533 -17.54291593 H 20.84198459 20.19517807 -18.80217607 16 Lattice="21.15360576 0.0 0.0 0.0 21.15360576 0.0 0.0 0.0 21.15360576" Properties=species:S:1:pos:R:3 dft_energy_ryd=-211.60651201 molecule_idx=2100 crystal_idx=1814 pbc="F F F" O 9.10456233 11.88827717 -12.87686113 H 9.30246467 9.18614254 -12.26146917 H 9.36882924 8.93466538 -9.54226157 C 9.43007330 11.34881181 -11.83757548 O 9.43851311 12.03191061 -10.62343820 H 9.49429877 11.37790519 -8.64477045 C 9.77458459 9.90576362 -11.59640997 C 9.88035223 9.71387545 -10.10145739 C 10.01061920 11.16027092 -9.58547270 C 11.10942415 9.48380049 -10.94701127 H 11.43025087 8.46714487 -11.17279657 C 11.50707150 11.47677159 -9.63610867 H 11.83445013 12.51343361 -9.54060171 C 12.13478782 10.50842507 -10.55697792 O 12.39662531 10.46510937 -9.11129317 H 12.99735197 10.75195157 -11.17975372 26 Lattice="29.33599032 0.0 0.0 0.0 29.33599032 0.0 0.0 0.0 29.33599032" Properties=species:S:1:pos:R:3 dft_energy_ryd=-341.92416055 molecule_idx=2101 crystal_idx=1815 pbc="F F F" H 11.27689813 15.22743119 -14.73695947 C 12.10313814 14.64563754 -14.33640229 H 12.32549548 15.27366052 -12.24792144 C 12.62161774 14.66621187 -13.09929220 H 12.60717269 13.20650076 -16.02111234 C 13.01562709 13.71668060 -15.14370896 O 13.42054484 12.76058763 -14.13230031 O 13.73935716 16.45190609 -16.78782471 C 13.84105957 13.74074353 -13.15126133 H 14.16701916 13.25498970 -12.22688204 C 14.19607986 15.97685208 -15.75226973 C 14.36583793 14.50919658 -15.38264926 N 14.66689069 16.72911279 -14.66749456 H 14.66685360 17.74926198 -14.66789751 C 14.96762567 14.50979809 -13.95073367 C 15.13751124 15.97756496 -13.58231612 H 15.16641271 13.25244937 -17.10529381 C 15.49235025 13.73921833 -16.18142609 O 15.59438040 16.45333355 -12.54675951 O 15.91285411 12.76002672 -15.19943254 C 16.31778148 13.71710580 -14.18896382 H 16.72626874 13.20791350 -13.31102889 C 16.71179597 14.66459829 -16.23438431 H 17.00790856 15.27115739 -17.08634556 C 17.23023321 14.64533575 -14.99717841 H 18.05629094 15.22773099 -14.59716677 8 Lattice="15.44613084 0.0 0.0 0.0 15.44613084 0.0 0.0 0.0 15.44613084" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.86684687 molecule_idx=2102 crystal_idx=1816 pbc="F F F" H 6.00701222 7.55326665 -6.61727616 S 6.44842877 8.79427535 -9.06561528 N 6.98561676 7.42338864 -6.84030426 C 7.44223753 7.95523635 -8.01467853 H 7.58103795 6.91272956 -6.19625045 N 8.77057261 7.75114471 -8.26716077 H 9.14776868 8.12938984 -9.12686929 H 9.37990725 7.24315065 -7.63442699 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2103 crystal_idx=1816 pbc="F F F" H 4.64947613 4.41344068 -4.59364035 O 5.02681159 4.86132800 -5.37130208 H 5.32371229 5.72523134 -5.03505759 31 Lattice="33.55958844 0.0 0.0 0.0 33.55958844 0.0 0.0 0.0 33.55958844" Properties=species:S:1:pos:R:3 dft_energy_ryd=-502.92900023 molecule_idx=2104 crystal_idx=1817 pbc="F F F" O 14.20582528 18.09422292 -18.04196092 H 14.80619050 16.09998278 -16.35410885 H 14.96543741 18.35153900 -20.55093172 H 15.39827769 18.52314343 -16.04108644 C 15.32651827 17.91935458 -18.49372394 O 15.39867064 16.46669844 -14.38722822 C 15.71169067 16.39978049 -15.82146100 H 15.60624257 16.72470348 -20.22290778 C 15.68683093 17.78786984 -19.95012113 O 15.83089643 14.56381410 -18.19122163 C 16.18816778 17.79232904 -16.26190832 O 16.45349990 17.78326358 -17.69434094 H 16.43564755 14.37210489 -15.58416007 C 16.56739601 16.23845365 -13.66736270 O 16.61345511 16.25785142 -12.45852403 H 16.71077395 18.12440234 -20.15189789 C 16.85517433 15.35801815 -15.83337422 C 17.02578478 14.82833588 -18.15504729 N 17.08443109 19.04757911 -14.38590902 C 17.49473087 18.21841483 -15.54941666 H 17.52099137 14.22379330 -20.14272964 O 17.67015968 15.25601997 -17.01743969 C 17.68633750 15.93770888 -14.69111867 C 17.98334277 14.77164680 -19.31580409 H 18.11443602 18.80844153 -16.24105739 N 18.02609734 19.55986029 -13.75775706 H 18.20789014 15.79970704 -19.63559795 O 18.35546280 17.13964808 -15.14278199 H 18.46504007 15.29434547 -14.27302728 N 18.80258514 20.08215912 -13.09343203 H 18.93136357 14.30415568 -19.02190965 9 Lattice="17.180954279999998 0.0 0.0 0.0 17.180954279999998 0.0 0.0 0.0 17.180954279999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-122.15846322 molecule_idx=2105 crystal_idx=1818 pbc="F F F" H 6.66273512 8.18755992 -8.69023605 C 7.72815283 8.40979847 -8.63222040 H 7.84765741 9.67372904 -10.40484493 H 8.16142032 7.26940682 -6.82421743 C 8.37251220 9.21396974 -9.56525921 C 8.54235148 7.91015383 -7.62168238 N 9.69464495 9.47935543 -9.49567938 N 9.86286864 8.18596893 -7.55939846 N 10.41861815 8.96101897 -8.49742287 17 Lattice="22.70421468 0.0 0.0 0.0 22.70421468 0.0 0.0 0.0 22.70421468" Properties=species:S:1:pos:R:3 dft_energy_ryd=-179.16070347 molecule_idx=2106 crystal_idx=1819 pbc="F F F" H 9.48339338 11.25068611 -10.52765005 H 9.66519948 11.73819553 -12.82876728 O 10.49307934 8.77188834 -10.62126078 C 10.51583553 11.16952725 -10.90246365 C 10.55907689 11.22617596 -12.44708772 H 10.59160866 10.21979363 -12.88082783 H 11.04327457 13.88196172 -11.77469526 C 11.07196951 9.83870395 -10.37106070 O 11.28810743 12.30455932 -10.41728467 C 11.76027364 13.06882561 -11.56106169 H 11.80296415 12.55854041 -13.69900532 C 11.81664271 12.07100571 -12.71573449 N 12.22404545 9.93377432 -9.64842012 H 12.59328334 9.09790914 -9.20813199 H 12.58291579 10.85422058 -9.41134891 H 12.73045530 13.50632018 -11.28873308 H 12.72299772 11.45303513 -12.64158944 12 Lattice="20.44426608 0.0 0.0 0.0 20.44426608 0.0 0.0 0.0 20.44426608" Properties=species:S:1:pos:R:3 dft_energy_ryd=-218.82412927 molecule_idx=2107 crystal_idx=1820 pbc="F F F" H 7.53689863 8.78281507 -11.16896773 H 8.15197224 9.54772136 -9.68409616 H 8.23587587 10.42321838 -11.26661615 C 8.31221013 9.44768226 -10.76741175 H 9.76551964 10.97539162 -9.60729819 S 9.90144214 8.62892847 -11.14723746 N 10.73826146 10.83547351 -9.86188918 C 11.13817202 9.70694162 -10.51542470 N 11.63765925 11.69312677 -9.19117460 H 12.13279853 12.23576838 -9.91060909 H 12.36395208 11.08643182 -8.78013918 S 12.72951191 9.28077462 -10.74340966 12 Lattice="20.90509344 0.0 0.0 0.0 20.90509344 0.0 0.0 0.0 20.90509344" Properties=species:S:1:pos:R:3 dft_energy_ryd=-247.21211117 molecule_idx=2108 crystal_idx=1821 pbc="F F F" N 8.10202884 9.39473010 -9.17533172 N 8.41579142 9.01571226 -10.37509445 N 9.00018964 10.31087535 -8.64160932 N 9.57224989 9.69673707 -10.67882381 C 9.89716035 10.47711512 -9.59634506 N 10.24500134 9.59830138 -11.85024287 N 11.02409474 11.24898378 -9.68021104 C 11.31486792 10.34366759 -11.90863899 H 11.29442769 11.84563203 -8.89718314 C 11.82232203 11.24937828 -10.84053588 H 11.89487940 10.30097433 -12.83094928 O 12.83687403 11.93777995 -10.94492176 43 Lattice="37.40290344 0.0 0.0 0.0 37.40290344 0.0 0.0 0.0 37.40290344" Properties=species:S:1:pos:R:3 dft_energy_ryd=-548.23177048 molecule_idx=2109 crystal_idx=1822 pbc="T T T" H 14.23454336 17.88110743 20.05175316 H 14.88282922 15.90424375 18.51052171 C 15.20429797 17.75569078 19.57308405 C 15.54024867 16.73121868 18.77258887 H 16.03210585 19.68129092 20.30733744 C 16.31829873 18.78619231 19.74390287 H 16.50811719 16.22738715 20.94876974 N 16.58280967 19.21456347 18.35073665 C 16.95828475 16.83214210 18.21341612 N 16.93816420 18.13316251 17.50329625 H 17.21331692 16.06529327 17.47332906 O 17.14573927 21.49787793 18.39824736 C 17.18401995 20.37829884 17.88630943 C 17.49613137 16.65463197 20.81236598 C 17.58587766 18.08254365 20.30778370 C 17.76398464 18.60152015 16.48751085 N 17.79792648 19.99476495 16.67874004 C 17.96964783 16.91156058 19.39298208 H 18.08799527 21.16174128 14.93260428 H 18.24175412 16.33617732 21.53497971 O 18.30567849 17.94785006 15.59560841 H 18.63991973 19.81643463 21.21255278 C 18.60372207 20.89200620 15.86478489 C 18.84578843 18.91020848 20.63303708 H 19.54644358 20.38741877 15.61352980 H 18.78872631 21.79648487 16.45787818 N 19.37345507 19.37384728 19.30420679 C 19.48796188 16.95079591 19.11241789 N 19.74184455 18.27895496 18.45619756 H 19.82509758 16.18552805 18.40445134 C 19.95304754 18.03949649 21.19887562 C 20.28997408 17.00884175 20.40029949 C 20.39866118 20.33726329 19.25593059 O 20.47747635 21.36574419 19.92227632 H 20.45729324 18.29502835 22.12907835 C 21.00175557 18.56301873 17.89240480 H 21.10475936 16.31334502 20.59408446 N 21.27805268 19.88586573 18.26226069 O 21.68779293 17.81945153 17.19593686 H 22.60288766 21.46340725 18.49409207 C 22.43640552 20.63334371 17.79709541 H 23.30674759 19.96654837 17.76587425 H 22.25359270 21.03088469 16.78853763 38 Lattice="39.84595524 0.0 0.0 0.0 39.84595524 0.0 0.0 0.0 39.84595524" Properties=species:S:1:pos:R:3 dft_energy_ryd=-666.04008834 molecule_idx=2110 crystal_idx=1823 pbc="F F F" N 15.94259875 21.98398045 -18.92829829 N 15.97585408 22.20227474 -20.27655112 C 17.13796647 21.97239143 -18.37175059 C 17.19673608 22.35806600 -20.75077445 S 17.34275741 21.83679200 -16.63922144 S 17.47900153 22.79325727 -22.42186937 S 18.44920958 22.23930167 -19.51741347 H 18.55364995 19.08068615 -16.18557351 H 18.73360584 20.15213283 -22.01566254 H 18.71863433 20.37489549 -23.76999634 H 18.63649265 19.51494844 -17.89759116 C 19.03484702 21.15152144 -16.53616645 C 19.12171806 19.67115005 -16.92129535 C 19.17895986 22.16871114 -22.67187092 C 19.25576540 20.64908769 -22.84864905 H 19.32172762 21.30547794 -15.48552164 H 19.53003835 22.68776245 -23.57587018 H 19.70749460 21.77233101 -17.14813218 H 20.02622253 17.31676655 -17.99572830 H 19.80782146 22.51729987 -21.83837342 H 20.12662341 18.06190481 -22.68596968 H 20.30400490 17.14623579 -16.25824841 H 20.51234531 18.52874640 -24.34862107 C 20.57834372 19.18493257 -16.98536004 C 20.65509870 17.66530581 -17.16222627 C 20.71243101 20.16302754 -22.91276754 C 20.79926583 18.68267325 -23.29800932 H 21.19765568 20.31920353 -21.93647594 H 21.11547401 19.45906095 -16.06398931 H 21.10056160 19.68189560 -17.81830736 H 21.28044443 20.75357173 -23.64846762 S 21.38481322 17.59471785 -20.31663015 S 22.35504235 17.04066706 -17.41221752 S 22.49132218 17.99738268 -23.19483760 C 22.63734780 17.47574349 -19.08334996 C 22.69598055 17.86184486 -21.46229641 N 23.85820721 17.63158846 -19.55758650 N 23.89140132 17.85012751 -20.90579399 30 Lattice="37.71253836 0.0 0.0 0.0 37.71253836 0.0 0.0 0.0 37.71253836" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.14081267 molecule_idx=2111 crystal_idx=1824 pbc="F F F" H 15.77415316 18.39218706 -16.28592024 H 16.10361817 20.89234572 -15.44512044 H 16.69947266 18.04303556 -14.80716319 C 16.78816763 18.24223533 -15.88521612 H 17.10818836 19.07760613 -19.01004564 C 17.17077084 20.68586393 -15.27484225 H 17.23855068 17.36429164 -16.35987181 H 17.30816828 20.48502764 -14.20126806 C 17.62214971 19.49165726 -16.09481107 H 17.74623950 21.57785571 -15.55719813 C 18.06845075 18.88556848 -18.50644969 H 18.09446451 17.83340190 -18.18065292 N 18.18645589 19.84514823 -17.39624793 H 18.84039409 17.44962434 -23.09341022 N 19.03861656 18.29700219 -20.67502762 N 19.06514314 19.28361946 -16.29939340 C 19.22156103 19.13323701 -19.47673288 H 19.21235695 20.18616392 -19.79958080 H 19.31071211 16.32886887 -21.07258770 H 19.56415484 20.10847580 -15.93462343 C 19.84039124 17.89574207 -23.00891991 N 19.87735578 17.03992689 -20.58712833 H 19.84090785 18.85254278 -23.55145851 H 20.16993740 18.92981888 -18.95473703 C 20.19432567 18.10805653 -21.54967078 H 20.57681310 17.23458599 -23.49064714 H 21.39660868 19.90151777 -21.64145990 C 21.49487576 18.85375283 -21.31860752 H 21.79220393 18.82928742 -20.26535177 H 22.29388761 18.39064854 -21.91495129 16 Lattice="26.0361108 0.0 0.0 0.0 26.0361108 0.0 0.0 0.0 26.0361108" Properties=species:S:1:pos:R:3 dft_energy_ryd=-296.02272684 molecule_idx=2112 crystal_idx=1825 pbc="F F F" H 11.36347172 11.93069545 -10.12058083 C 11.88217766 12.43762300 -10.93720800 O 12.09007019 11.61345913 -15.24298425 H 12.08938653 14.35125120 -9.91735138 N 12.11232653 11.71501241 -12.04581637 C 12.28291415 13.77494189 -10.82549660 C 12.75130574 12.34346002 -13.05015788 C 12.88061681 11.52621476 -14.31679332 N 12.92569919 14.40370934 -11.82024454 C 13.16567780 13.68833965 -12.93452270 H 13.88784507 10.11745839 -15.07943549 O 13.90382432 10.63216027 -14.24200271 C 13.92000009 14.33401335 -14.06149477 O 14.04906786 15.68291039 -13.92308431 O 14.37449204 13.70083231 -15.01001042 H 14.55666830 15.98346245 -14.70836054 18 Lattice="24.5855736 0.0 0.0 0.0 24.5855736 0.0 0.0 0.0 24.5855736" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.36984189 molecule_idx=2113 crystal_idx=1826 pbc="F F F" H 9.64898972 12.05896705 -12.15095099 H 10.10301709 10.83984377 -13.37445580 C 10.48324710 11.48093466 -12.56412420 O 10.56884646 9.95472830 -10.61933285 C 11.11636586 10.59339895 -11.49436445 H 11.58051970 12.70470488 -14.07233928 C 11.63970351 12.35230488 -13.02726905 O 11.69094662 13.47251455 -12.12636177 O 12.49186463 10.58210426 -11.66737079 C 12.85004993 11.40449598 -12.83611961 H 12.90897279 14.96916192 -11.46312912 H 12.97453168 10.72899264 -13.69568123 C 12.98009491 14.12141090 -12.15766514 H 13.19293904 14.49460633 -13.17769629 H 13.83220015 12.76328295 -10.70533417 C 14.04718259 13.13636097 -11.71936792 O 14.09043968 12.01610024 -12.64778888 H 15.05133150 13.57732966 -11.75189143 18 Lattice="24.5855736 0.0 0.0 0.0 24.5855736 0.0 0.0 0.0 24.5855736" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.36984189 molecule_idx=2114 crystal_idx=1826 pbc="F F F" H 9.64898972 12.52450438 -12.15095099 H 10.10301709 13.74362766 -13.37445580 C 10.48324710 13.10253677 -12.56412420 O 10.56884646 14.62874313 -10.61933285 C 11.11636586 13.99007248 -11.49436445 H 11.58051970 11.87876655 -14.07233928 C 11.63970351 12.23116655 -13.02726905 O 11.69094662 11.11095688 -12.12636177 O 12.49186463 14.00136717 -11.66737079 C 12.85004993 13.17897545 -12.83611961 H 12.90897279 9.61430951 -11.46312912 H 12.97453168 13.85447879 -13.69568123 C 12.98009491 10.46206053 -12.15766514 H 13.19293904 10.08886510 -13.17769629 H 13.83220015 11.82018848 -10.70533417 C 14.04718259 11.44711046 -11.71936792 O 14.09043968 12.56737119 -12.64778888 H 15.05133150 11.00614177 -11.75189143 16 Lattice="25.118689680000003 0.0 0.0 0.0 25.118689680000003 0.0 0.0 0.0 25.118689680000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-134.23050286 molecule_idx=2115 crystal_idx=1827 pbc="F F F" H 10.30403204 12.43594135 -14.68493053 C 11.39215632 12.38162744 -14.84702499 H 11.58699431 11.56110025 -15.54995628 H 11.70548407 13.33348871 -15.29359535 C 12.10613804 12.16056954 -13.54110012 H 12.25123277 9.99659164 -13.72667823 N 12.39195033 13.24409876 -12.79001679 H 12.41002583 14.69790311 -10.37807808 C 12.45795443 10.87092936 -13.10309389 C 13.00650881 13.03748249 -11.60562920 N 13.05656056 10.64793619 -11.92174546 C 13.32003471 11.73670477 -11.17765983 C 13.33329411 14.24934167 -10.77523191 H 13.80042334 11.56994789 -10.20896820 H 13.82123476 15.01242010 -11.39741072 H 13.98830666 13.99624775 -9.93121150 14 Lattice="24.84578124 0.0 0.0 0.0 24.84578124 0.0 0.0 0.0 24.84578124" Properties=species:S:1:pos:R:3 dft_energy_ryd=-212.63846146 molecule_idx=2116 crystal_idx=1828 pbc="F F F" O 10.66319898 11.42968663 -9.49528935 H 10.25148342 13.22291390 -10.41283125 C 10.83834202 12.27527662 -10.36637186 C 11.84898491 12.13003328 -11.45827616 N 11.88467947 13.11214977 -12.37822721 H 12.08829741 14.85784032 -14.23372883 H 12.64645205 10.24263328 -10.75463103 C 12.71365987 11.02027781 -11.51901641 C 12.79497097 12.96755591 -13.36036773 C 12.83193021 14.04223728 -14.39813050 O 13.60434348 14.03523429 -15.35107718 N 13.63120490 10.87834097 -12.49242270 C 13.66399567 11.85989459 -13.41186310 H 14.39222524 11.77969395 -14.22153539 13 Lattice="22.02726204 0.0 0.0 0.0 22.02726204 0.0 0.0 0.0 22.02726204" Properties=species:S:1:pos:R:3 dft_energy_ryd=-256.31060996 molecule_idx=2117 crystal_idx=1829 pbc="F F F" S 7.79740676 11.36308994 -11.02177103 C 9.45359791 11.29570845 -11.05210220 H 9.59033177 9.33096972 -10.45257447 H 9.81044437 13.21279304 -11.65488741 N 10.15083757 10.13892200 -10.71703974 N 10.27505097 12.34149053 -11.39975498 C 11.52267929 10.04227231 -10.72890041 C 11.70394751 12.35485273 -11.44932836 O 11.93895925 8.79899860 -10.36076387 O 12.28902417 13.38813290 -11.79079541 C 12.31668188 11.09646861 -11.07672434 H 12.91496995 8.77729499 -10.37297236 H 13.40107827 11.02401590 -11.08739510 30 Lattice="38.297727720000005 0.0 0.0 0.0 38.297727720000005 0.0 0.0 0.0 38.297727720000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-266.18103937 molecule_idx=2118 crystal_idx=1830 pbc="F F F" H 16.66425768 17.02839440 -19.06645749 H 16.67514611 21.27761370 -19.22521096 H 17.41357575 18.21779192 -20.04722550 H 17.41819614 20.08211457 -18.24678729 N 17.52239437 17.49042048 -19.34566157 N 17.53102494 20.80979988 -18.94781074 H 17.72749600 16.14839321 -17.07039230 H 17.74122441 22.15351778 -21.22113161 C 18.47783520 17.71962221 -18.35426135 C 18.48390815 20.57672452 -19.93994421 C 18.49303689 16.91885995 -17.19775606 C 18.50276867 21.37848162 -21.09574037 H 18.65013453 15.81855993 -14.83978358 H 18.66389805 22.48095662 -23.45238416 C 19.48142816 18.70787021 -18.54683533 C 19.48297606 19.58306277 -19.74918747 C 19.50761830 17.05401361 -16.23809348 C 19.51571500 21.23932339 -22.05625983 N 19.54883119 16.19828213 -15.12634568 N 19.56066928 22.09621837 -23.16686457 H 20.09012758 16.54769416 -14.33986924 H 20.10016825 21.74560757 -23.95417421 C 20.48837338 19.46956236 -20.72131885 C 20.48806257 18.81734770 -17.57562643 C 20.51970988 18.01336863 -16.43675720 C 20.52313959 20.27454807 -21.85938513 H 21.25765825 18.71043112 -20.57205454 H 21.26083422 19.57285044 -17.72615193 H 21.31193848 18.12537019 -15.69480467 H 21.31425074 20.15959627 -22.60212183 30 Lattice="38.297727720000005 0.0 0.0 0.0 38.297727720000005 0.0 0.0 0.0 38.297727720000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-266.18103937 molecule_idx=2119 crystal_idx=1830 pbc="F F F" H 16.66425768 17.02839440 19.06645749 H 16.67514611 21.27761370 19.22521096 H 17.41357575 18.21779192 20.04722550 H 17.41819614 20.08211457 18.24678729 N 17.52239437 17.49042048 19.34566157 N 17.53102494 20.80979988 18.94781074 H 17.72749600 16.14839321 17.07039230 H 17.74122441 22.15351778 21.22113161 C 18.47783520 17.71962221 18.35426135 C 18.48390815 20.57672452 19.93994421 C 18.49303689 16.91885995 17.19775606 C 18.50276867 21.37848162 21.09574037 H 18.65013453 15.81855993 14.83978358 H 18.66389805 22.48095662 23.45238416 C 19.48142816 18.70787021 18.54683533 C 19.48297606 19.58306277 19.74918747 C 19.50761830 17.05401361 16.23809348 C 19.51571500 21.23932339 22.05625983 N 19.54883119 16.19828213 15.12634568 N 19.56066928 22.09621837 23.16686457 H 20.09012758 16.54769416 14.33986924 H 20.10016825 21.74560757 23.95417421 C 20.48837338 19.46956236 20.72131885 C 20.48806257 18.81734770 17.57562643 C 20.51970988 18.01336863 16.43675720 C 20.52313959 20.27454807 21.85938513 H 21.25765825 18.71043112 20.57205454 H 21.26083422 19.57285044 17.72615193 H 21.31193848 18.12537019 15.69480467 H 21.31425074 20.15959627 22.60212183 15 Lattice="23.86919556 0.0 0.0 0.0 23.86919556 0.0 0.0 0.0 23.86919556" Properties=species:S:1:pos:R:3 dft_energy_ryd=-200.37208981 molecule_idx=2120 crystal_idx=1831 pbc="F F F" H 9.46436678 11.84098493 -14.01980982 O 10.01254502 12.61992330 -13.81109255 H 10.32386541 10.17441418 -12.69394945 C 10.95502601 12.24959660 -12.86983983 C 11.01924973 10.94643626 -12.36407545 H 11.77777834 14.25147885 -12.85405833 C 11.84923324 13.24209556 -12.44792022 C 12.00763446 10.64114174 -11.41851267 O 12.04296047 9.34105525 -10.94985597 H 12.76495982 9.26917993 -10.29794184 C 12.82330977 12.90314188 -11.50245775 C 12.91497031 11.60865627 -10.97548345 H 13.57634765 14.67699045 -11.47833841 O 13.74554854 13.82284406 -11.04029919 H 13.68813711 11.37799341 -10.24229766 39 Lattice="46.65575376 0.0 0.0 0.0 46.65575376 0.0 0.0 0.0 46.65575376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-341.3355039 molecule_idx=2121 crystal_idx=1832 pbc="F F F" H 20.18320973 21.86656636 19.03183604 H 20.84968813 23.73676686 20.53422897 C 21.15177512 21.84416675 19.53203669 C 21.52656301 22.89563843 20.37466743 H 21.73462655 19.94885917 18.67023565 C 22.02400749 20.76980069 19.32683929 H 22.02842881 19.12407062 27.03971676 H 22.20589258 20.66570340 28.99850111 C 22.21599095 20.18778198 26.88714318 H 22.25450395 20.01817607 24.73815772 C 22.32102883 21.05030301 27.98466785 C 22.34338647 20.69070442 25.59264811 H 22.42197543 21.73516684 23.22361005 H 22.46719800 24.86179573 21.77555475 C 22.56574155 22.41214110 27.76816264 C 22.59529360 22.06182440 25.35363967 H 22.64320382 23.09005526 28.61870772 C 22.69714838 22.49040606 23.96044919 C 22.70848215 22.91675691 26.47402778 C 22.76964333 22.87911909 21.02103613 H 22.89461899 23.97711518 26.32679930 C 23.08306325 23.67074037 23.42881414 C 23.13842202 23.99948248 21.95382888 C 23.27256423 20.75501540 19.96068300 O 23.42803572 24.74574574 24.24228813 C 23.64440501 21.80359266 20.80687189 H 23.95831281 19.92383902 19.79432076 H 24.21646607 26.87627932 25.48448246 C 24.32345708 25.67196741 23.71125968 O 24.50247982 24.45106800 21.62394169 H 24.61475371 21.79991988 21.30204663 C 24.68863295 26.75807522 24.50954619 C 24.89795253 25.49349280 22.44085891 C 25.66197995 27.65126840 24.05515333 C 25.88530295 26.38069787 21.99973441 H 25.94873565 28.49781646 24.67791256 C 26.27145842 27.45285586 22.80847370 H 26.33028720 26.21835814 21.01850209 H 27.04355935 28.13914220 22.46089106 44 Lattice="34.107680880000004 0.0 0.0 0.0 34.107680880000004 0.0 0.0 0.0 34.107680880000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-215.5778333 molecule_idx=2122 crystal_idx=1833 pbc="F F F" H 13.19482634 18.04100709 -16.92414455 H 13.33999423 15.68342863 -16.37460701 H 13.62516994 15.82588472 -18.11323680 C 14.05172699 16.06283344 -17.12581781 C 14.19796463 17.59358512 -16.98615493 H 14.64587001 17.99072613 -17.90885038 H 14.36491209 16.62017735 -14.32511532 H 14.40700923 18.73678979 -15.17923296 C 15.05213085 18.05708917 -15.75541297 H 15.26927061 14.26968341 -17.10723402 C 15.32387710 16.86058980 -14.81051122 H 15.49614755 14.70880409 -14.87051306 C 15.40570330 15.35177736 -16.94073223 C 15.86023052 15.55864178 -15.46829033 H 15.95426569 15.73480521 -18.99170897 H 16.00151508 17.17442434 -14.00246783 H 16.11917258 19.35414947 -17.12509603 C 16.30467228 18.91918393 -16.12992272 H 16.34245279 19.78027418 -15.44457843 C 16.41147612 15.86452400 -17.99654849 H 16.51595951 16.94225702 -17.87160758 H 16.95627545 15.51731518 -15.39729110 H 17.14849714 18.58742234 -18.70744725 H 17.58878312 17.16252564 -16.23313353 C 17.69324726 18.24013936 -16.10822338 H 17.76228048 14.32444106 -18.66015978 C 17.80009530 15.18558097 -17.97479929 H 17.98556853 14.75059837 -16.97962314 H 18.10320022 16.93030168 -20.10228088 H 18.15048046 18.36992806 -15.11302615 C 18.24447020 18.54608927 -18.63642300 C 18.69904049 18.75300924 -17.16399675 H 18.60860410 19.39594297 -19.23423983 C 18.78086819 17.24418240 -19.29423822 H 18.83546681 19.83501927 -16.99751632 C 19.05263026 16.04766888 -18.34932348 H 19.69772667 15.36794472 -18.92550499 H 19.73980853 17.48454623 -19.77962648 H 19.45887097 16.11400891 -16.19587870 C 19.90681085 16.51118636 -17.11858540 C 20.05299418 18.04191273 -16.97890792 H 20.47957224 18.27885088 -15.99153806 H 20.76474842 18.42131406 -17.73015112 H 20.90991470 16.06373742 -17.18060361 20 Lattice="30.90702636 0.0 0.0 0.0 30.90702636 0.0 0.0 0.0 30.90702636" Properties=species:S:1:pos:R:3 dft_energy_ryd=-526.09359967 molecule_idx=2123 crystal_idx=1834 pbc="F F F" O 12.83107887 14.51860114 -20.32997546 C 13.60484883 14.72155312 -19.40910959 S 13.65359621 16.24909190 -18.45460639 H 14.25481530 14.86339317 -12.21484508 H 14.46820921 17.01113661 -13.50698427 S 14.81326094 13.54015784 -18.81542499 C 15.01758173 15.82269271 -17.43810822 S 15.08160276 14.19049798 -14.31296700 C 15.19330152 15.10997154 -12.73466712 C 15.30558164 16.62274757 -12.91180842 H 15.30769392 17.12515135 -11.93225656 S 15.49135149 17.07009007 -16.28955671 C 15.54234156 14.57585381 -17.60232673 H 16.03069295 14.71755256 -12.13884934 C 16.63792885 14.73880054 -15.09169961 C 16.79011125 16.26095385 -15.26356392 S 16.86423384 13.86936123 -16.67829688 S 16.87197146 17.15880624 -13.67796165 H 17.49108263 14.39419888 -14.48595471 H 17.76584390 16.45651669 -15.72816628 42 Lattice="52.585968959999995 0.0 0.0 0.0 52.585968959999995 0.0 0.0 0.0 52.585968959999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-395.19891604 molecule_idx=2124 crystal_idx=1835 pbc="F F F" H 24.19314551 23.68135455 31.05313920 H 24.24181154 28.10919587 30.25146313 O 24.50295030 26.21321431 31.11680649 H 24.50923682 28.02775070 32.02874894 C 24.59419534 24.08881897 30.12674541 H 24.62380209 21.15637577 27.31685095 O 24.71240737 21.89798281 29.28367184 C 24.81730972 25.46727484 29.99878159 C 24.80743327 27.61547891 31.05856124 C 24.92437110 23.24381797 29.06372518 H 24.98381113 19.99162149 28.63926723 C 25.17379664 21.00150730 28.25973982 C 25.33399830 26.01072497 28.81563335 C 25.44638180 23.76793762 27.87100891 H 25.50192646 27.08048254 28.72644321 C 25.64608630 25.15716760 27.73614082 H 25.70108566 23.11846296 27.03581290 H 25.88658398 27.77561165 30.89740847 H 26.16387545 27.72172200 26.83651422 C 26.18027920 25.64495559 26.46474961 H 26.25255239 21.13883150 28.07838928 H 26.32660234 31.44030806 24.50075286 C 26.39885311 26.93416664 26.11441095 H 26.41526895 24.85742008 25.74261674 H 26.69255554 24.80353460 21.68171936 H 26.87804723 29.46067608 25.54331709 C 26.93303774 27.42195462 24.84298407 H 27.07721219 25.49866853 23.85268973 C 27.13277463 28.81120080 24.70813488 C 27.24510943 26.56843068 23.76348530 C 27.40535594 31.57761905 24.31938586 H 27.59534591 32.58751566 23.93987602 C 27.65476499 29.33532467 23.51544449 C 27.77169761 24.96366607 21.52058161 C 27.76181813 27.11187459 22.58036462 O 27.86674281 30.68115174 23.29546763 H 27.95535281 31.42276192 25.26228328 C 27.98493612 28.49031745 22.45242167 H 28.06991154 24.55139821 20.55038938 O 28.07619734 26.36593230 21.46233469 H 28.33732884 24.46994456 22.32767036 H 28.38598728 28.89778478 21.52600836 13 Lattice="23.07888828 0.0 0.0 0.0 23.07888828 0.0 0.0 0.0 23.07888828" Properties=species:S:1:pos:R:3 dft_energy_ryd=-209.0846884 molecule_idx=2125 crystal_idx=1836 pbc="F F F" H 8.75287808 10.51964874 -12.08096381 H 8.99596081 12.06724579 -11.36246078 N 9.35316066 11.33024065 -11.96323686 H 10.66145744 9.43926925 -13.03673436 C 10.71526068 11.13176694 -11.86401947 N 11.22508462 10.00779765 -12.41362046 N 11.39595856 12.07927428 -11.22761751 H 12.26924509 9.98545487 -12.45216603 H 12.51416590 13.76154563 -9.93891710 C 12.76182907 12.11550142 -11.15522027 N 13.19558701 13.16246749 -10.39444631 S 13.94421541 11.10095503 -11.85638053 H 14.18874690 13.27238249 -10.22776674 27 Lattice="32.2621488 0.0 0.0 0.0 32.2621488 0.0 0.0 0.0 32.2621488" Properties=species:S:1:pos:R:3 dft_energy_ryd=-446.1718771 molecule_idx=2126 crystal_idx=1837 pbc="F F F" H 13.35764323 15.00978373 -16.29265212 H 14.05400433 19.29630167 -17.22053978 C 14.37968308 14.72646308 -16.00229565 O 14.53834344 12.78206148 -17.83883675 H 14.52604323 14.86401363 -14.92310266 S 14.48455070 12.90326283 -16.34612527 O 15.02699457 16.91191077 -16.67499440 C 15.14052138 19.18347420 -17.34045168 H 15.29716071 15.22784090 -17.89557357 C 15.38677036 15.50698476 -16.83486359 C 15.47482668 17.75583270 -17.67936081 H 15.50230431 19.84107171 -18.13595002 H 15.61695283 19.44574418 -16.38569234 O 16.05194137 17.35751658 -18.67962492 S 16.44297229 12.64213506 -15.50835099 C 16.85008838 15.30603272 -16.42007927 H 16.94031510 16.63341426 -12.74002755 O 17.02790667 15.71006665 -15.02801807 H 17.15279146 13.54800812 -17.62195249 C 17.30331462 13.85580321 -16.57700070 H 17.48791264 18.30924233 -13.12729541 H 17.47372352 15.94921592 -17.05778678 C 17.50540098 16.98377845 -14.80401282 C 17.63946237 17.24215800 -13.32401373 O 17.80667713 17.77447854 -15.68777871 H 18.36935041 13.75525627 -16.33405203 H 18.66410145 16.97990549 -13.02132510 14 Lattice="26.57727072 0.0 0.0 0.0 26.57727072 0.0 0.0 0.0 26.57727072" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.34256388 molecule_idx=2127 crystal_idx=1838 pbc="F F F" H 10.59466547 15.01956426 -11.72212649 H 11.16109604 16.58324810 -13.73716447 N 11.31891719 14.87381572 -12.42114859 C 11.66239174 15.65274644 -13.48770000 N 12.10273375 13.77551387 -12.35496996 N 12.67012031 15.09308247 -14.14346347 C 12.90730842 13.94858925 -13.41926656 O 14.00488140 11.91423456 -12.94967190 C 13.98313020 12.98701647 -13.79444788 O 14.74582004 13.14280131 -14.73886063 H 14.92801630 10.15429928 -12.50657770 H 14.88248038 10.54011522 -14.27726976 C 15.03541264 10.93684525 -13.26421587 H 16.02779961 11.40290126 -13.20789017 13 Lattice="22.4359632 0.0 0.0 0.0 22.4359632 0.0 0.0 0.0 22.4359632" Properties=species:S:1:pos:R:3 dft_energy_ryd=-202.24928947 molecule_idx=2128 crystal_idx=1839 pbc="F F F" O 9.10385958 8.95393909 -11.21627890 S 10.12759233 11.21886816 -10.45726387 C 10.07670659 9.65779786 -11.42992226 H 10.73797536 13.72168021 -9.61936527 H 10.97850499 8.37135652 -12.85641161 C 11.19020015 9.33766295 -12.38357448 C 11.59272250 12.18864180 -10.92643694 H 11.29318501 10.13482213 -13.13165183 C 11.68785338 13.45776512 -10.10044215 H 12.02663098 14.27129459 -10.75490036 H 12.14695670 9.31351079 -11.84382142 O 12.41075050 11.88467222 -11.78255431 H 12.44842632 13.30935296 -9.31874098 12 Lattice="18.7540542 0.0 0.0 0.0 18.7540542 0.0 0.0 0.0 18.7540542" Properties=species:S:1:pos:R:3 dft_energy_ryd=-109.96947462 molecule_idx=2129 crystal_idx=1840 pbc="F F F" H 8.01182046 8.47604952 -8.49511199 H 8.16898509 10.21326096 -9.86764222 H 8.84943394 7.17061990 -7.61452213 H 8.87462002 7.18342989 -9.40380512 C 8.88859601 7.81484657 -8.50288150 C 9.12029394 10.76342058 -9.88512189 H 9.13062497 11.38446976 -10.79452662 H 9.15403433 11.42139603 -9.00564697 H 10.29364164 9.14587730 -10.76724918 C 10.31029955 9.80073325 -9.88131300 S 10.43276762 8.76627436 -8.38017922 H 11.26045031 10.35518977 -9.89756801 36 Lattice="35.77037436 0.0 0.0 0.0 35.77037436 0.0 0.0 0.0 35.77037436" Properties=species:S:1:pos:R:3 dft_energy_ryd=-441.63902767 molecule_idx=2130 crystal_idx=1841 pbc="F F F" H 14.64700662 15.36086611 -19.39408704 H 14.80479507 17.86362926 -19.64079643 H 15.13378467 16.96379621 -21.16153743 N 15.23203417 16.90728105 -17.08007439 C 15.50920795 17.17424877 -20.14141548 C 15.62012572 15.87340060 -19.34619426 H 16.01661894 19.69791550 -20.32874328 C 15.97688760 16.12265553 -17.91665901 N 15.85325867 16.91097287 -15.91491559 H 16.37582600 15.21969687 -19.80099440 H 16.49950166 18.96350181 -21.89678020 C 16.77005647 19.06066704 -20.82756072 O 16.81058237 17.76906111 -20.20810079 N 16.93467993 16.13581063 -16.07505060 N 17.06085854 15.61990090 -17.30382931 H 17.55712841 16.47294078 -14.14325340 N 17.71339588 20.76534239 -18.44904674 H 17.92997626 14.83256614 -14.77212225 C 17.91193121 15.90552298 -15.01276096 H 18.17699063 20.61927890 -21.28378503 C 18.15600488 19.69119243 -20.69154724 N 18.30440573 20.77664566 -17.26766558 C 18.48954377 19.99013942 -19.26575709 H 18.91572857 19.01124379 -21.09879579 O 19.29826538 17.78481112 -15.52063165 C 19.30326462 16.35798073 -15.43282465 N 19.40536260 20.02534802 -17.40421671 N 19.56887753 19.51000534 -18.62752116 H 19.55587074 15.91039280 -16.41135633 H 19.92929171 20.28346315 -15.43138702 H 20.03909134 16.01133718 -14.68156260 C 20.34399643 19.77996095 -16.31268372 C 20.52315270 18.29165112 -16.05532556 H 20.77580772 17.77720877 -16.99974741 H 21.31397708 20.22589238 -16.57380032 H 21.35416238 18.14512182 -15.33891984 8 Lattice="15.44613084 0.0 0.0 0.0 15.44613084 0.0 0.0 0.0 15.44613084" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.86684687 molecule_idx=2131 crystal_idx=1842 pbc="F F F" H 5.68877246 7.56744034 -7.53937627 N 6.57051746 7.99588179 -7.79118702 H 6.57483177 8.91111256 -8.22940244 S 7.69396220 5.79039182 -6.79535115 C 7.71440364 7.29818941 -7.51801216 H 8.89868918 8.83792455 -8.31766839 N 8.87626202 7.92310366 -7.87868755 H 9.74514304 7.43853765 -7.69289675 31 Lattice="46.17651024 0.0 0.0 0.0 46.17651024 0.0 0.0 0.0 46.17651024" Properties=species:S:1:pos:R:3 dft_energy_ryd=-237.19581911 molecule_idx=2132 crystal_idx=1842 pbc="F F F" H 21.38715988 22.94623138 19.73676990 H 21.64138773 21.85853522 21.92618984 H 21.75935704 19.12801676 25.16891460 H 21.92969176 24.80263572 18.17950581 C 22.03274397 23.39098302 20.49686588 H 22.08046351 20.96166460 23.73703353 H 22.09802628 17.98842282 27.36178170 C 22.17886148 22.78369392 21.72133991 C 22.33278131 19.61756780 25.95800455 C 22.52338270 18.98026886 27.18562911 C 22.57772583 25.25296403 18.93343328 C 22.71098502 24.60538764 20.18847768 C 22.69192177 21.53606344 24.43758926 C 22.88489436 20.89502424 25.73455657 C 23.01985324 23.34939499 22.73336202 N 23.21958781 19.51440672 28.20865048 H 23.14774233 26.91682564 17.69982523 C 23.25645138 26.42920454 18.66963513 C 23.20488213 22.72518504 24.03895510 C 23.56068557 25.18879202 21.19113420 C 23.60381381 21.46071054 26.80868664 C 23.68702614 24.53932030 22.44542300 C 23.74111444 20.74284666 27.99589250 H 23.83216870 23.28920258 24.73577659 C 24.09920267 27.00374232 19.65418684 H 24.05365477 22.44999917 26.72582156 C 24.24847541 26.39640323 20.88740571 H 24.30246321 21.17050448 28.83158955 H 24.33404463 24.98749379 23.20340635 H 24.63183251 27.92935201 19.43344919 H 24.90204004 26.83314433 21.64487275 37 Lattice="37.42084332 0.0 0.0 0.0 37.42084332 0.0 0.0 0.0 37.42084332" Properties=species:S:1:pos:R:3 dft_energy_ryd=-272.3431599 molecule_idx=2133 crystal_idx=1843 pbc="F F F" H 13.79598482 19.30530197 -17.37304308 H 14.44236390 20.73000992 -15.42899657 C 14.73073474 19.86718545 -17.39146664 C 15.09342637 20.66717165 -16.30130117 H 15.28341118 19.17164948 -19.36708191 C 15.56299859 19.78794440 -18.51295473 C 16.28967734 21.39312678 -16.33793717 H 16.57289574 22.02348125 -15.49373817 C 16.76932453 20.50941452 -18.55318190 C 17.12332332 21.31778838 -17.45854226 H 17.48696996 17.81900374 -18.51356709 H 17.57840232 17.50607105 -20.26368623 S 17.81980606 20.43241245 -19.99275663 H 18.05236674 21.88640944 -17.49980357 C 18.17846945 17.71275216 -19.36375779 H 18.60226446 15.62191790 -18.95981452 C 18.95753380 19.02669588 -19.56280933 H 19.11565077 19.45754308 -17.43907885 C 19.16923374 16.55516971 -19.10217528 H 19.31281501 18.68002098 -21.68238963 H 19.32813508 16.95547004 -16.96547403 H 19.53037137 16.17655664 -21.21846028 C 19.78760659 19.33291048 -18.30213831 C 19.90300517 18.88275153 -20.77463448 C 19.99573367 16.86288608 -17.83760783 C 20.11350626 16.41150081 -20.31336311 H 20.33408912 20.27856074 -18.44606927 H 20.45304610 19.82556351 -20.92860406 H 20.69609057 16.03550195 -17.63684259 C 20.77944572 18.17578452 -18.03953414 H 20.81740525 15.58015363 -20.14473215 C 20.89511721 17.72573980 -20.51669770 H 21.36275631 18.40120214 -17.13395875 H 21.56449048 17.63071196 -21.38575917 C 21.72316359 18.03193168 -19.25197960 H 22.29430561 18.96383596 -19.39603163 H 22.44610457 17.21989394 -19.07205627 10 Lattice="18.174421440000003 0.0 0.0 0.0 18.174421440000003 0.0 0.0 0.0 18.174421440000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-140.33619333 molecule_idx=2134 crystal_idx=1844 pbc="F F F" N 7.62541951 7.79685526 -6.68542784 H 8.16416649 7.64693556 -9.42388923 C 8.31796689 8.56992095 -7.24601787 N 8.80058172 8.28711773 -9.89700248 N 9.10591739 9.45840985 -7.84433012 H 8.66760977 8.40793675 -10.89531206 C 9.27415537 9.33201963 -9.14852155 N 9.97336132 10.30881727 -9.81375717 H 10.45280800 10.05902927 -10.67257781 H 10.45449595 10.96944012 -9.20964626 20 Lattice="25.26406092 0.0 0.0 0.0 25.26406092 0.0 0.0 0.0 25.26406092" Properties=species:S:1:pos:R:3 dft_energy_ryd=-125.57838803 molecule_idx=2135 crystal_idx=1845 pbc="F F F" H 10.94023439 14.92853283 -13.13201746 H 11.10739489 13.41621437 -14.97886173 H 11.30816018 12.64382255 -10.05463406 C 11.56302057 14.03802819 -13.02567661 C 11.65557021 13.18415979 -14.06260052 H 11.57803487 10.46706020 -11.00887260 C 11.79710720 12.55551576 -11.02660350 C 11.95103529 11.32985246 -11.56574539 H 12.02047582 14.68293690 -11.04220993 C 12.27060732 13.83662981 -11.69519520 H 12.37120460 11.38856637 -15.03186296 C 12.43635968 11.93716900 -14.09315635 H 12.60822095 9.95925222 -13.10394749 C 12.58179216 11.02044453 -12.85779697 C 13.77914913 13.80629906 -11.88041935 C 13.80407758 11.80096996 -13.39486967 H 14.36504692 14.56009470 -11.35122142 C 14.42480142 12.89879469 -12.63815008 H 14.50845863 11.17594032 -13.94274572 H 15.51427081 12.95473889 -12.69843547 12 Lattice="19.5346242 0.0 0.0 0.0 19.5346242 0.0 0.0 0.0 19.5346242" Properties=species:S:1:pos:R:3 dft_energy_ryd=-169.64164999 molecule_idx=2136 crystal_idx=1846 pbc="F F F" N 8.22023486 9.49116338 -8.35605763 N 8.28726492 8.19184953 -7.93355612 H 9.03533164 11.57895668 -9.62602196 C 9.15625562 9.61009372 -9.30566662 N 9.20269986 7.51769628 -8.55916237 N 9.41175125 10.73247245 -10.04368642 N 9.77717521 8.40855733 -9.44313292 H 10.53483299 8.11542777 -10.05043655 H 10.65603327 11.82302518 -11.31512722 C 10.65129549 10.85495811 -10.80303509 H 10.69625982 10.07379509 -11.57662393 H 11.55338916 10.78452859 -10.17001724 28 Lattice="34.1392212 0.0 0.0 0.0 34.1392212 0.0 0.0 0.0 34.1392212" Properties=species:S:1:pos:R:3 dft_energy_ryd=-418.66565997 molecule_idx=2137 crystal_idx=1847 pbc="F F F" O 13.39405352 15.84629017 -16.05187588 C 14.53996824 16.17996004 -15.83110647 O 15.01964028 16.20629861 -14.49658503 H 15.22829850 15.20628778 -18.51655225 H 15.50339618 18.79811130 -14.99589628 C 15.53404666 16.60097925 -16.83198591 H 15.60639425 19.54710662 -16.60828919 C 15.77385031 16.04450038 -18.08757771 C 16.15572182 18.95490288 -15.86474264 C 16.43194547 16.12440325 -14.35162636 C 16.58652135 17.62366925 -16.45387225 O 16.90205273 15.71446656 -13.31080404 C 16.94969994 16.58567568 -18.60706340 H 17.03441740 19.52622628 -15.53686719 H 17.10895761 19.53204353 -18.59017040 C 17.18481418 16.58046947 -15.53078033 O 17.22954320 15.72233731 -20.82834028 C 17.55106430 17.62421918 -17.68070521 C 17.70107450 16.12974503 -19.78689376 C 17.98587692 18.95601190 -18.26585299 C 18.35959247 16.03801815 -16.05172967 H 18.53899780 19.54341820 -17.52127326 C 18.60106646 16.59794295 -17.30557466 H 18.63601044 18.79959962 -19.13641320 H 18.90327551 15.19721191 -15.62557537 O 19.11360364 16.20772734 -19.64227396 C 19.59406224 16.17768138 -18.30807491 O 20.73953488 15.84217673 -18.08897806 20 Lattice="29.204113680000003 0.0 0.0 0.0 29.204113680000003 0.0 0.0 0.0 29.204113680000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-431.94211668 molecule_idx=2138 crystal_idx=1848 pbc="F F F" O 12.19019900 15.16309905 -16.50311028 H 12.30139984 17.51395851 -14.84783159 H 12.50411596 16.02823940 -13.84245770 N 12.97543524 13.51624055 -13.75171572 C 12.99132536 16.71877603 -14.54142401 S 13.39345060 15.79873284 -16.02010521 S 13.34815793 12.47321306 -12.45384778 O 14.24944818 16.59705353 -16.87823893 C 14.11227992 13.78223690 -14.33353540 H 13.91158943 17.14445124 -14.12549294 N 14.43059568 14.57037782 -15.43843342 C 15.09853259 12.42083279 -12.72084234 N 15.27232558 13.23925574 -13.82229957 C 15.91609212 14.72384470 -15.51946975 H 16.21179707 15.73041515 -15.19242533 H 16.24120401 14.58548719 -16.55505844 S 16.26868705 11.61669792 -11.88386019 C 16.46746816 13.62163106 -14.56874673 H 17.23887917 13.99377125 -13.88268760 H 16.86730172 12.75196988 -15.10870165 23 Lattice="26.98538976 0.0 0.0 0.0 26.98538976 0.0 0.0 0.0 26.98538976" Properties=species:S:1:pos:R:3 dft_energy_ryd=-179.72769145 molecule_idx=2139 crystal_idx=1849 pbc="F F F" H 10.89800774 12.40652939 -12.65484130 H 11.82864809 14.58349675 -14.60590307 C 11.98133942 12.23717382 -12.74873897 H 12.19280708 11.18387006 -12.52848127 H 12.30276395 13.35761679 -10.86042511 N 12.41229849 12.58205789 -14.11976558 C 12.63175577 14.05527365 -14.06962619 N 12.66994246 14.47529748 -12.63908673 C 12.75041073 13.22058181 -11.85528341 H 13.56486134 11.04950360 -15.05424350 H 13.62563575 16.35242743 -12.82497097 C 13.71581019 11.99132776 -14.50701168 H 13.79611067 12.87355113 -11.72354851 C 13.87780408 15.32053107 -12.53715957 H 13.88830687 13.09569475 -16.37514461 N 13.95748089 14.35412812 -14.67945938 H 14.25999363 15.32747991 -11.50771183 H 14.36310721 11.79031764 -13.62920322 C 14.33314132 13.10297110 -15.36923291 C 14.85309267 14.70448446 -13.55123001 H 15.34337027 13.81135385 -13.11249111 H 15.42339313 13.02897151 -15.46711476 H 15.63530071 15.40074259 -13.88470897 32 Lattice="46.12433112 0.0 0.0 0.0 46.12433112 0.0 0.0 0.0 46.12433112" Properties=species:S:1:pos:R:3 dft_energy_ryd=-369.72840646 molecule_idx=2140 crystal_idx=1850 pbc="F F F" H 18.87281040 19.99437063 25.38795077 H 19.50291112 19.20611538 23.90267453 H 19.62394993 21.55735282 27.27148753 C 19.77514767 19.62551807 24.87747591 H 20.18998484 18.82487017 25.51001702 C 20.68638664 21.27339780 27.19240026 H 20.74799702 20.20467103 27.44611029 C 20.77329515 20.73279288 24.69731947 C 21.19772894 21.53435600 25.80386798 H 21.26119494 21.86255814 27.91508396 N 21.24922944 20.94579014 23.46661299 N 22.05019099 22.55035759 25.63414878 C 22.12659209 21.96078210 23.30395811 O 22.37929794 21.42281505 20.98248394 C 22.50997681 22.77693482 24.38313486 C 22.67164063 22.16991792 21.91359240 C 23.44459593 23.94622257 24.20251361 C 23.60631416 23.33936273 21.73319189 O 23.73705938 24.69362220 25.13398809 C 23.98972396 24.15553922 22.81234017 N 24.06612351 23.56594721 20.48213047 N 24.86705269 25.17049181 22.64969450 H 24.85510820 24.25374048 18.20121636 C 24.91856269 24.58193319 20.31243812 C 25.34300970 25.38351343 21.41896851 H 25.36830549 25.91162502 18.67018604 C 25.42991523 24.84290030 18.92389942 H 25.92630008 27.29142932 20.60628569 C 26.34114752 26.49078321 21.23882326 H 26.49235246 24.55895021 18.84481007 H 26.61338578 26.91018404 22.21362702 H 27.24348248 26.12192830 20.72834172 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2141 crystal_idx=1851 pbc="F F F" H 4.65414486 5.71052340 -5.08671735 O 4.84059112 4.77636672 -5.28703829 H 5.50526403 4.51310988 -4.62624437 14 Lattice="22.31964504 0.0 0.0 0.0 22.31964504 0.0 0.0 0.0 22.31964504" Properties=species:S:1:pos:R:3 dft_energy_ryd=-198.98335751 molecule_idx=2142 crystal_idx=1851 pbc="F F F" N 8.69993213 10.58289157 -12.64022142 N 9.10573438 9.38023439 -12.36433928 N 9.58805076 11.53624839 -12.20891586 N 10.31269505 9.52968625 -11.72956032 C 10.59368917 10.85392808 -11.64999230 H 10.85422174 8.74232154 -11.38604780 H 11.19878685 13.34328490 -11.59172107 H 11.33438914 13.01103263 -9.84084856 N 11.76227459 11.37962808 -11.14372317 C 11.78169478 12.81040502 -10.83165239 H 12.24864645 10.75150268 -9.28943446 N 12.45215134 10.49993320 -10.26842373 H 12.82290377 13.15907106 -10.84440608 H 13.45565729 10.63065973 -10.42154109 23 Lattice="28.11840696 0.0 0.0 0.0 28.11840696 0.0 0.0 0.0 28.11840696" Properties=species:S:1:pos:R:3 dft_energy_ryd=-220.16935834 molecule_idx=2143 crystal_idx=1852 pbc="F F F" H 11.07603299 14.46170094 -14.81855375 C 12.14319523 14.27898608 -14.64926190 H 12.12600837 11.95362640 -14.19596313 H 12.24276979 15.47197741 -12.67341985 H 12.76549509 14.66445401 -16.83995393 C 12.73593728 12.85797059 -14.29994398 C 12.83389376 14.87926233 -13.38038583 C 13.14313066 14.39859004 -15.84612758 H 13.29729350 12.97290205 -12.05922319 C 13.41793149 13.46218660 -13.03175631 C 13.73299393 12.97793336 -15.49553259 H 13.80904200 12.15702543 -16.21707111 C 14.25838904 15.37288098 -13.79263744 C 14.45087778 15.07296704 -15.31607625 H 14.66040387 16.29410443 -13.35921616 C 14.85765746 13.95688986 -13.45181893 H 14.97416073 15.80514612 -15.94183954 C 15.04125170 13.65203569 -14.97156813 C 15.98148826 13.66277776 -12.51997765 H 16.01848128 13.29077469 -15.30853973 O 16.18043121 14.67070058 -11.59882264 O 16.65784767 12.63893695 -12.52898898 H 16.91492228 14.36580594 -11.02295674 38 Lattice="37.930727520000005 0.0 0.0 0.0 37.930727520000005 0.0 0.0 0.0 37.930727520000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-481.98185545 molecule_idx=2144 crystal_idx=1853 pbc="F F F" H 15.04686368 20.21077154 -16.12510452 H 15.15858196 21.76113261 -20.51783843 H 16.16582965 20.65404495 -19.53741322 H 16.29244670 20.41046881 -17.40026848 C 16.11139823 20.39848310 -16.31798616 C 16.16101643 21.59369622 -20.10327948 H 16.39780643 21.36798683 -15.88719958 H 16.42759184 22.42715537 -19.43910057 S 17.03386159 19.04905697 -15.52515157 S 17.29669476 21.50237308 -21.51585598 H 18.27525476 16.68877460 -16.51684509 C 18.71606324 19.42232479 -16.15170412 N 18.80794502 20.24803150 -18.43388299 C 18.88661582 21.29147756 -20.62319054 H 18.95665287 20.47256335 -15.93845631 H 18.53669469 19.15613215 -22.34853749 C 18.84870394 19.16764022 -17.62739946 H 19.06994044 22.17490260 -19.99681907 C 18.92667598 20.05828020 -19.76328724 C 19.00080365 17.86933045 -18.16424880 H 18.85752815 15.75258301 -17.93064800 C 19.07877059 18.75976857 -20.30021398 H 19.39081487 18.77131714 -15.57890458 H 18.97082509 17.45488274 -21.98901950 C 19.04084082 16.63591090 -17.30429766 N 19.11952782 17.67940563 -19.49348598 C 19.21142781 18.50526101 -21.77571911 H 19.65219828 21.23869107 -21.41060818 S 20.63080314 16.42511788 -16.41160400 S 20.89358842 18.87839984 -22.40232548 H 21.49988622 15.50031986 -18.48837905 H 21.52967211 16.55948577 -22.04028122 C 21.76645781 16.33378517 -17.82419916 C 21.81609527 17.52900233 -21.60950351 H 21.63501959 17.51701660 -20.52721856 H 21.76165879 17.27343561 -18.39007580 H 22.76888050 16.16634793 -17.40962866 H 22.88061307 17.71669225 -21.80236835 30 Lattice="38.66594508 0.0 0.0 0.0 38.66594508 0.0 0.0 0.0 38.66594508" Properties=species:S:1:pos:R:3 dft_energy_ryd=-458.26449167 molecule_idx=2145 crystal_idx=1854 pbc="F F F" O 14.28776507 17.34629389 21.72920745 H 15.00740341 17.24378283 19.11472030 C 15.08735268 18.07843228 21.13823319 H 15.55943793 19.17757076 22.84589357 C 15.45786126 18.01359818 19.73376977 N 15.75781524 19.11482143 21.84730898 C 16.36146179 18.88766331 19.22766335 C 16.71828534 19.99239820 21.37522333 H 16.68574584 18.85714259 18.18811375 N 16.94643731 19.88640751 19.98639012 O 17.32162194 20.80435368 22.08584180 H 17.80653959 20.98213114 18.41026364 C 18.04159157 20.66991129 19.44133987 H 18.16923732 21.57473223 20.05167890 C 19.34595681 19.86954016 19.40416672 O 19.36922535 18.65299072 19.52674337 H 20.43549384 21.53606600 18.52336362 C 20.62186744 20.69366507 19.20308641 H 20.91081458 21.10075164 20.18634956 O 21.26383167 20.72985289 16.53193286 N 21.70314039 19.89110469 18.65426774 C 21.89806923 19.95419449 17.25697192 H 22.02966494 18.92831014 20.47898322 C 22.32818377 18.93090257 19.43176740 N 22.86233948 19.07840889 16.79089383 C 23.23310661 18.05421948 18.93077296 H 23.03325286 19.10955227 15.78584829 C 23.56914988 18.07825712 17.51694239 H 23.70954576 17.31137782 19.56245590 O 24.36831141 17.34207735 16.93031624 30 Lattice="38.66594508 0.0 0.0 0.0 38.66594508 0.0 0.0 0.0 38.66594508" Properties=species:S:1:pos:R:3 dft_energy_ryd=-458.26449167 molecule_idx=2146 crystal_idx=1854 pbc="F F F" O 14.28776507 21.27513871 -16.89930221 H 15.00740341 21.41870371 -19.51185664 C 15.08735268 20.55237327 -17.50170349 H 15.55943793 19.42654762 -15.81151830 C 15.45786126 20.63925972 -18.90497528 N 15.75781524 19.50497429 -16.80899407 C 16.36146179 19.77325199 -19.42474848 C 16.71828534 18.63492099 -17.29480586 H 16.68574584 19.82009748 -20.46369043 N 16.94643731 18.76271345 -18.68180290 O 17.32162194 17.81190377 -16.59702870 H 17.80653959 17.69188171 -20.27494582 C 18.04159157 17.98786760 -19.23909265 H 18.16923732 17.07357150 -18.64304123 C 19.34595681 18.78872388 -19.26368954 O 19.36922535 20.00319789 -19.12201928 H 20.43549384 17.13623869 -20.17056062 C 20.62186744 17.96785907 -19.47768983 H 20.91081458 17.54537830 -18.50094222 O 21.26383167 17.97363238 -22.14908226 N 21.70314039 18.77894091 -20.01383472 H 22.02966494 19.71295530 -18.17422143 C 21.89806923 18.73780667 -21.41194913 C 22.32818377 19.72681214 -19.22134878 N 22.86233948 19.62080506 -21.86421348 C 23.23310661 20.61125636 -19.70851108 H 23.03325286 19.60545209 -22.86962421 C 23.56914988 20.60942917 -21.12254479 H 23.70954576 21.34408433 -19.06523802 O 24.36831141 21.35473244 -21.69753516 15 Lattice="23.3075556 0.0 0.0 0.0 23.3075556 0.0 0.0 0.0 23.3075556" Properties=species:S:1:pos:R:3 dft_energy_ryd=-173.43468686 molecule_idx=2147 crystal_idx=1855 pbc="F F F" H 8.67265061 11.65177081 -13.01953018 C 9.68360409 11.65177082 -12.60288135 N 9.84888780 11.65177082 -11.29267404 H 10.47271809 11.65177083 -14.51375643 N 10.70076786 11.65177083 -13.51876264 C 11.17664286 11.65177081 -10.96651995 H 11.90399365 10.75523357 -9.06789010 H 11.90399365 12.54830807 -9.06789010 C 12.00604696 11.65177082 -9.69569176 C 12.12236329 11.65177086 -13.23043644 C 12.26773929 11.65177083 -11.80288371 O 12.94201276 11.65177091 -14.15573408 C 13.27005258 11.65177082 -10.66311119 H 13.90254448 10.75622254 -10.58940018 H 13.90254448 12.54731911 -10.58940019 34 Lattice="31.41685764 0.0 0.0 0.0 31.41685764 0.0 0.0 0.0 31.41685764" Properties=species:S:1:pos:R:3 dft_energy_ryd=-441.74896912 molecule_idx=2148 crystal_idx=1856 pbc="F F F" H 12.63680774 14.06583427 -14.12850288 N 13.16387683 16.86221917 -14.78236042 S 13.55066017 18.41652861 -15.06671923 C 13.63414798 13.89076045 -14.55593220 H 13.70688719 12.82815969 -14.82624854 C 13.82794032 16.14092817 -15.71951404 C 13.86948235 14.71708637 -15.79394761 H 14.27802396 14.95699922 -12.72835867 C 14.44739408 14.20505934 -16.94260374 H 14.47652863 13.12152356 -17.07585245 N 14.57312275 18.27854224 -16.32483997 C 14.63769270 16.95247641 -16.60907136 C 14.70616770 14.22064611 -13.41843327 H 14.88442407 13.29276585 -12.85606616 C 15.21026525 15.00752325 -17.84547977 C 15.45520364 16.35093607 -17.61572756 H 15.76528290 14.50117958 -18.63765704 N 15.97216797 16.96292295 -12.80001265 C 15.99293822 14.77679428 -13.98524271 C 16.36693755 16.14776129 -13.81032528 H 16.46007217 18.15622110 -18.16803565 H 16.53808243 13.02479129 -15.07491250 S 16.67037114 18.40639429 -13.08862713 C 16.66508538 17.07873076 -18.14123299 C 16.73251112 14.08887501 -14.92990117 H 16.89249220 16.74365678 -19.16249217 C 17.21608695 16.81915075 -14.78649765 N 17.44955112 18.12096361 -14.48968576 C 17.54805226 14.74733837 -15.89359180 C 17.67398726 16.12432267 -15.94842266 H 17.93074883 14.15545659 -16.72691996 C 17.97931349 16.83667293 -17.23850998 H 18.44518488 17.81083099 -17.04378938 H 18.68246806 16.22990733 -17.82444526 20 Lattice="23.140116719999998 0.0 0.0 0.0 23.140116719999998 0.0 0.0 0.0 23.140116719999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-223.21374612 molecule_idx=2149 crystal_idx=1857 pbc="F F F" H 9.30112559 11.28924721 -11.61742299 H 9.95599018 12.17478349 -13.63257641 H 10.15816197 9.86135533 -10.98711485 H 10.15003450 10.17244726 -12.73641401 C 10.19041497 10.65332127 -11.74747094 H 10.68059953 13.01407757 -10.28661766 N 10.82212988 12.70029776 -13.60999305 H 10.95942395 13.46971625 -14.25864797 H 11.10176509 11.49550766 -9.44136245 C 11.43242572 12.20463920 -10.21438829 C 11.49074248 11.44288436 -11.57113779 C 11.75326263 12.51634106 -12.63047708 O 12.74279425 9.68049008 -10.35174988 H 13.07099234 13.15411882 -10.61139333 O 12.70782329 12.71072986 -9.80768171 C 12.70752278 10.46979625 -11.54984756 H 12.62419198 9.76027272 -12.38579434 H 13.06921672 10.28130368 -9.65387046 O 12.77867111 13.22936717 -12.57009798 H 13.63345508 11.05004704 -11.66668511 20 Lattice="23.140116719999998 0.0 0.0 0.0 23.140116719999998 0.0 0.0 0.0 23.140116719999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-223.21374612 molecule_idx=2150 crystal_idx=1857 pbc="F F F" H 9.32593818 11.19721332 -11.33226221 H 10.11884507 9.76776098 -12.94528116 H 10.92293467 13.43644730 -10.65734084 C 11.29238905 13.04164594 -11.61515517 H 10.30946530 9.81313489 -10.75171881 H 10.51988512 13.22493826 -12.38670672 N 10.95954927 10.07768656 -13.41860538 H 11.12350032 9.80215980 -14.38235469 H 10.17809968 11.28920101 -9.77148229 C 10.24628057 10.91064464 -10.80028651 C 11.49609772 11.50631028 -11.45488135 C 11.80882582 10.98754583 -12.86076556 O 12.70314567 12.04144621 -9.35315851 H 12.94538942 12.94735775 -9.62739663 O 12.50808469 13.73337260 -11.91809956 C 12.74200819 11.25552715 -10.55336987 H 12.75776494 10.20336064 -10.23419586 O 12.79781936 11.42113263 -13.49116914 H 12.92248559 13.20852280 -12.64421420 H 13.65223541 11.46533542 -11.13229949 13 Lattice="20.654252640000003 0.0 0.0 0.0 20.654252640000003 0.0 0.0 0.0 20.654252640000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-231.6945251 molecule_idx=2151 crystal_idx=1858 pbc="F F F" O 8.45868332 10.30460519 -8.97218839 H 9.11175384 12.47197196 -10.11064972 C 9.47244888 9.96949303 -9.56691096 H 9.59946851 12.21922224 -11.82235991 H 9.75054469 7.95299251 -8.94027836 C 9.91895413 12.14648873 -10.77470957 N 10.10749701 8.71568090 -9.51150180 N 10.23833884 10.76131408 -10.44569452 H 10.81237135 12.76619879 -10.62869482 C 11.25204610 8.65393733 -10.30391297 C 11.33100672 10.06664675 -10.95829349 O 12.01290624 7.71308079 -10.44735827 O 12.16323688 10.48762419 -11.74670360 14 Lattice="22.390452 0.0 0.0 0.0 22.390452 0.0 0.0 0.0 22.390452" Properties=species:S:1:pos:R:3 dft_energy_ryd=-306.59667264 molecule_idx=2152 crystal_idx=1859 pbc="F F F" O 8.72906705 11.32072735 -11.12036324 O 9.11411672 10.04368680 -12.86515869 N 9.52049999 10.76833194 -11.95128406 H 9.67070288 11.91354216 -9.77348512 N 10.67817619 11.92292321 -9.55996632 C 10.93353902 10.96749045 -11.76954325 H 11.05093052 12.11600358 -8.63707556 O 11.32954985 10.78111288 -14.04559084 C 11.48051514 11.43834421 -10.52859944 N 11.78436796 10.69294114 -12.90136054 N 12.81090715 11.41891941 -10.30860166 O 13.00123244 10.40454655 -12.67056317 H 13.20397250 11.89589392 -9.50558301 H 13.38563745 11.00875130 -11.05604002 34 Lattice="30.85781076 0.0 0.0 0.0 30.85781076 0.0 0.0 0.0 30.85781076" Properties=species:S:1:pos:R:3 dft_energy_ryd=-196.56309535 molecule_idx=2153 crystal_idx=1860 pbc="F F F" H 13.23905883 17.79311218 -17.44327553 H 13.44047934 16.10254837 -15.75893990 H 13.66346239 14.35027247 -14.47600440 N 13.66907172 16.89010019 -17.66561984 H 13.97361638 12.80824619 -15.27302138 H 13.92627433 16.14118982 -13.61788579 H 14.24132917 14.34202212 -17.33283126 C 14.27465594 16.31334813 -16.44804371 C 14.45450013 13.63561549 -14.72883000 H 14.41045194 17.08926392 -18.34578336 H 14.63503660 17.65546311 -13.02948237 H 14.79999822 18.20570694 -15.50754417 C 14.86792181 16.62295039 -13.33142309 H 14.87002699 13.23836496 -13.79030519 C 14.96052364 14.99172674 -16.80985604 H 15.40203044 12.41564144 -17.69224125 C 15.28345428 17.24383974 -15.75069717 H 15.25321469 11.49770666 -16.33488667 H 15.26889451 16.09343482 -12.45441545 C 15.56300086 14.26017164 -15.59266359 H 15.77654447 15.22022350 -17.52281832 C 15.90458281 16.64048575 -14.47181474 N 15.91687400 12.03810446 -16.89312883 H 16.09058989 17.45905904 -16.47510674 C 16.46280094 15.23391556 -14.79756038 C 16.50303805 13.12307724 -16.10009195 H 16.74138576 18.53629124 -13.77501183 H 16.78367310 14.74822068 -13.86042811 H 17.00721713 12.67177636 -15.22967265 C 17.08359322 17.51769016 -14.01227097 H 17.28928764 13.59402519 -16.71286869 H 17.37873778 15.38748458 -15.39668161 H 17.55020051 17.09389680 -13.10921860 H 17.85216082 17.58271248 -14.79726496 22 Lattice="34.655402880000004 0.0 0.0 0.0 34.655402880000004 0.0 0.0 0.0 34.655402880000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-357.64164443 molecule_idx=2154 crystal_idx=1861 pbc="F F F" H 15.44826377 13.33693258 -18.53525948 H 15.21990037 14.28321572 -20.00992335 N 15.50929072 14.21201906 -19.04181115 C 16.11108975 15.27620032 -18.45269545 N 16.21969322 16.39046386 -19.21619576 N 16.52208000 15.08860204 -17.17584462 C 16.81714636 17.44130114 -18.64626195 N 16.95743956 18.59275279 -19.30988267 C 17.14281270 16.12123348 -16.59795412 H 17.31050261 20.84761865 -20.24648329 N 17.31002103 17.33186608 -17.31977026 C 17.58159284 19.59406655 -18.64387403 N 17.61614134 16.02449702 -15.35196532 N 17.69927945 20.76682456 -19.31512317 C 17.97455986 18.43126991 -16.71674900 N 18.10605485 19.57504415 -17.39512033 H 18.14816096 21.55252093 -18.86145143 C 18.26081299 17.11490570 -14.87134525 N 18.46174158 18.30912504 -15.47836505 N 18.76961943 16.99484285 -13.61956661 H 18.67773790 16.11218495 -13.13205326 H 19.29674235 17.76319623 -13.22298793 37 Lattice="44.14565232 0.0 0.0 0.0 44.14565232 0.0 0.0 0.0 44.14565232" Properties=species:S:1:pos:R:3 dft_energy_ryd=-605.2229571 molecule_idx=2155 crystal_idx=1862 pbc="F F F" N 18.70823067 24.55269561 -25.04944819 H 18.69688989 22.53372349 -23.14828437 S 19.36019563 25.69102849 -26.01536040 C 19.66348514 22.96767432 -23.40300571 C 19.74915691 24.00737603 -24.37023038 H 19.98438946 21.02531133 -21.48935182 H 20.08767637 21.85783085 -19.04189693 H 20.72400240 18.67183170 -22.23906611 C 20.83448502 22.55335541 -22.81582607 N 20.94311416 25.57260072 -25.65057057 C 20.95206779 21.47397339 -21.74168744 C 21.03354105 24.59370777 -24.71453923 C 21.05286037 22.29425341 -19.29803021 N 21.38113992 23.31406735 -17.06260924 C 21.60653800 22.16830179 -20.55022087 C 21.68896740 19.11811714 -22.47902246 C 21.77799802 23.04883621 -18.33360837 C 21.94920565 20.45331065 -22.28010863 C 22.10734910 23.13788572 -23.15267854 C 22.22688238 24.13967464 -24.08562171 S 22.55895563 24.23410473 -16.41545328 N 22.65775687 16.99848393 -23.32321357 C 22.73179012 18.32173376 -23.02918092 C 22.87657110 22.75838791 -20.88512283 C 23.05936460 23.64462666 -18.67276188 H 23.18889374 24.58498932 -24.33883776 C 23.22396733 21.03952925 -22.60433199 C 23.25933154 22.54153403 -22.34569597 N 23.61184198 24.34997722 -17.65278744 C 23.60915595 23.48172557 -19.97476710 C 24.02196454 18.91105295 -23.34497333 S 24.11305044 16.60134649 -23.93768050 H 24.22589876 22.99289417 -22.59781421 C 24.25954533 20.29537243 -23.11811547 H 24.56604393 23.93682954 -20.22956555 N 24.90427262 18.02353996 -23.87130519 H 25.22773642 20.73263259 -23.36154242 9 Lattice="16.6629204 0.0 0.0 0.0 16.6629204 0.0 0.0 0.0 16.6629204" Properties=species:S:1:pos:R:3 dft_energy_ryd=-95.29611204 molecule_idx=2156 crystal_idx=1863 pbc="F F F" H 6.88271780 9.73283308 -7.81519444 H 7.62606430 7.59416587 -6.62672393 C 7.65756419 9.07055348 -8.18281486 N 8.02680278 7.92456827 -7.49844171 C 8.46279768 9.09674114 -9.30137401 H 8.47758494 9.83546272 -10.09643150 C 9.02418628 7.31676436 -8.22217218 N 9.31221281 8.00278698 -9.32007410 H 9.49662538 6.39268024 -7.90332942 15 Lattice="23.889834360000002 0.0 0.0 0.0 23.889834360000002 0.0 0.0 0.0 23.889834360000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-153.04628144 molecule_idx=2157 crystal_idx=1864 pbc="F F F" H 9.21952756 12.24032941 -13.01843423 C 10.29784288 12.36815700 -13.10836645 H 10.67910778 10.86330244 -11.48246369 H 10.62268669 10.31345299 -13.94484355 H 10.65031587 13.37862816 -13.31383403 C 11.17589714 11.55748401 -12.16320894 C 11.12140218 11.23808135 -13.65531880 H 12.01270170 11.50396306 -14.22355386 C 12.41287320 12.22068365 -11.65206762 O 13.04921250 13.08096314 -12.28698269 H 12.45714894 10.91587733 -10.04976517 N 12.80791013 11.80487997 -10.39765672 H 13.94044694 13.00105298 -9.29036733 N 14.07572874 12.17074598 -9.87824146 H 14.62805566 12.49325647 -10.68575350 15 Lattice="23.889834360000002 0.0 0.0 0.0 23.889834360000002 0.0 0.0 0.0 23.889834360000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-153.04628144 molecule_idx=2158 crystal_idx=1864 pbc="F F F" H 9.21952756 11.64645165 -13.01843423 C 10.29784288 11.51862406 -13.10836645 H 10.67910778 13.02347862 -11.48246369 H 10.62268669 13.57332807 -13.94484355 H 10.65031587 10.50815290 -13.31383403 C 11.17589714 12.32929705 -12.16320894 C 11.12140218 12.64869971 -13.65531880 H 12.01270170 12.38281800 -14.22355386 C 12.41287320 11.66609741 -11.65206762 O 13.04921250 10.80581792 -12.28698269 H 12.45714894 12.97090373 -10.04976517 N 12.80791013 12.08190109 -10.39765672 H 13.94044694 10.88572808 -9.29036733 N 14.07572874 11.71603508 -9.87824146 H 14.62805566 11.39352459 -10.68575350 15 Lattice="25.045713 0.0 0.0 0.0 25.045713 0.0 0.0 0.0 25.045713" Properties=species:S:1:pos:R:3 dft_energy_ryd=-143.24524107 molecule_idx=2159 crystal_idx=1865 pbc="F F F" H 10.04132482 10.27038995 -11.18175022 H 10.50617309 12.68268660 -10.48825014 C 10.80638898 10.89504129 -11.63722654 N 11.00958056 12.20103807 -11.22569158 N 11.62062224 10.51668276 -12.60351193 C 12.05017677 12.70933092 -11.99363514 H 12.39490776 14.77491487 -11.37045404 C 12.41953352 11.63517295 -12.84976770 C 12.68848839 13.95398310 -12.02545239 C 13.46821353 11.80469763 -13.76650934 C 13.73039895 14.09688163 -12.94493333 H 13.75977838 10.98748901 -14.42561533 C 14.11543056 13.03922329 -13.79921166 H 14.26096926 15.04687156 -13.00267358 H 14.93903399 13.19661713 -14.49633790 10 Lattice="19.666395 0.0 0.0 0.0 19.666395 0.0 0.0 0.0 19.666395" Properties=species:S:1:pos:R:3 dft_energy_ryd=-242.26379998 molecule_idx=2160 crystal_idx=1866 pbc="F F F" O 8.70459407 10.40181124 -7.81669042 N 9.04712717 11.51704925 -8.44971058 S 9.22516931 8.83149955 -8.72808853 C 9.68276418 11.25774335 -9.58980302 C 9.86718981 9.89368350 -9.90086869 O 9.86633833 7.45339367 -9.85487378 H 10.01763853 12.09460999 -10.19779537 C 10.47929937 9.23507954 -10.98800320 N 10.47060613 7.90440692 -10.94659133 H 10.95004318 9.72149309 -11.83834520 28 Lattice="47.4483366 0.0 0.0 0.0 47.4483366 0.0 0.0 0.0 47.4483366" Properties=species:S:1:pos:R:3 dft_energy_ryd=-586.85115559 molecule_idx=2161 crystal_idx=1867 pbc="F F F" S 17.25741784 23.70882968 21.18725339 H 17.46108289 25.73187776 19.81370178 C 18.02664204 25.11087016 20.50262531 C 18.69112311 23.32048148 22.06089038 S 19.11332870 22.01622348 23.13860589 C 19.32278620 25.27142460 20.92785786 C 19.72516165 24.23866777 21.83011756 H 19.96102485 26.09080636 20.60300339 C 20.71118721 22.69100706 23.28534064 C 20.91244419 23.86858588 22.55225102 S 22.12442481 22.18685029 24.13786732 C 22.23503317 24.36816763 22.70730344 H 22.60835579 25.27785520 22.23989274 C 23.02007389 23.57855000 23.52948606 C 24.40371648 23.76738663 23.89956577 H 24.78702647 22.22360864 25.38378274 C 25.17652631 23.05890426 24.80325195 S 25.32635441 25.05893119 23.12931756 C 26.51077364 23.54700181 24.89432254 C 26.72591151 24.63994942 24.04360960 H 27.47389731 21.46651493 26.98804302 C 27.70337784 23.22772800 25.63297821 C 28.11388473 22.25396650 26.59488403 S 28.32847031 25.31288786 24.12124462 C 28.74813609 24.10371867 25.30507304 C 29.42725819 22.41395780 26.96470402 H 30.00675574 21.82277480 27.66818378 S 30.20136709 23.74601470 26.15838479 88 Lattice="44.53043364 0.0 0.0 0.0 44.53043364 0.0 0.0 0.0 44.53043364" Properties=species:S:1:pos:R:3 dft_energy_ryd=-702.13598717 molecule_idx=2162 crystal_idx=1868 pbc="F F F" H 17.08885730 27.86134947 19.64171197 H 17.18562917 27.47748891 17.17346145 C 17.84725532 27.20105794 19.21896362 C 17.89537991 26.98358746 17.83649639 H 18.71470808 26.73961613 21.14530609 C 18.75658723 26.57100765 20.07020692 C 18.86969747 26.12352800 17.31524098 H 18.91834190 25.94513195 16.24039574 H 19.23681190 23.02730853 19.53928074 C 19.75165320 25.72353011 19.54590545 C 19.79551269 25.50253227 18.15577340 H 19.88883278 26.79518183 28.37469295 H 20.06309095 20.71816777 19.10157790 H 20.14284423 25.96724175 26.02826541 C 20.29211782 22.78879961 19.66740117 H 20.55828597 24.84151977 17.74563252 N 20.70011344 25.10240250 20.40115959 C 20.75466041 21.49680474 19.42291979 C 20.83190575 26.35275744 28.05085613 C 20.96522680 25.88929150 26.73938023 H 21.10150984 16.15541992 17.03353831 H 21.09735463 17.41751505 14.88121932 C 21.15850977 25.75544192 21.57870892 C 21.17469361 23.79218111 20.10484299 H 21.13806567 27.74648376 20.72190443 H 21.27859975 23.91947577 22.70481211 C 21.34611640 27.15132170 21.60916140 C 21.39576322 17.91106810 15.80591465 C 21.40488432 17.20277476 17.01428701 C 21.43402999 24.99590848 22.72512950 H 21.78646772 26.59556360 29.97892401 C 21.79582177 27.75300977 22.78678354 H 21.78898325 17.27955593 19.14441646 C 21.78509080 17.82851486 18.20336804 C 21.77398810 19.25948903 15.79966662 H 21.77871433 19.82252956 14.86555080 H 21.81118187 22.67057400 26.54301362 C 21.89414436 26.23419026 28.95628612 C 21.94655771 25.60158431 23.88501710 H 21.94195242 28.83335142 22.80951285 C 22.10901635 26.99973718 23.92142515 C 22.10895517 21.17271281 19.61246548 C 22.17097552 25.30086752 26.32306504 C 22.17557921 19.18018795 18.19580394 C 22.16535282 19.89111874 16.98117774 N 22.31085286 24.80246350 24.99661952 C 22.44384886 22.44750455 25.68436220 H 22.49329143 27.47746535 24.82102387 H 22.55069864 20.33681360 26.11365167 C 22.53575400 23.47376523 20.26680237 H 22.46570902 20.93867713 16.97829853 H 22.52397498 20.34635974 22.00039447 N 22.56585150 19.83873158 19.39365935 C 22.80475594 23.48477099 24.80536119 C 22.85964436 21.13908493 25.44354870 H 23.04361923 17.07857537 24.71352883 C 22.99600646 22.18086510 20.02749820 C 23.09561060 25.64645435 28.53950229 H 23.22739031 24.25324224 20.58508312 C 23.23368720 19.57037120 21.72430652 C 23.23727703 25.18279336 27.23036899 C 23.34842993 19.18544454 20.37909588 C 23.64729560 23.18672219 23.71883241 C 23.64687133 20.83197124 24.31947640 H 23.82522540 15.66147501 26.61842750 C 23.85086203 17.41562120 25.36383708 H 23.95728406 23.98967064 23.05159754 H 23.93072624 25.56011217 29.23552973 N 24.00085651 19.48351733 24.04138841 C 24.06183733 21.88166779 23.47964424 C 24.05548614 18.99962790 22.71346286 H 24.05030576 21.93843674 20.15865987 H 24.16819006 24.72620956 26.89429534 C 24.25167892 18.16053523 20.02799330 C 24.29607535 16.62643322 26.42771776 H 24.35695981 17.85984842 18.98780218 C 24.44246678 18.66609031 25.12524366 H 24.69932896 21.65947714 22.62538648 C 24.93566542 17.95745122 22.36193774 C 25.00709958 17.54660363 21.02836280 C 25.33246754 17.07346680 27.25754207 C 25.47871404 19.11682618 25.95869620 H 25.56529648 17.49658596 23.12041915 H 25.70128616 16.75054716 20.75594801 H 25.67801791 16.45297652 28.08438325 C 25.92091571 18.32192131 27.01845921 H 25.93190683 20.08784696 25.75812613 H 26.73788864 18.67302499 27.65003383 32 Lattice="34.72075908 0.0 0.0 0.0 34.72075908 0.0 0.0 0.0 34.72075908" Properties=species:S:1:pos:R:3 dft_energy_ryd=-268.35172969 molecule_idx=2163 crystal_idx=1869 pbc="F F F" H 13.75669907 18.72631586 -16.41191788 H 14.47883802 16.86209738 -15.08665035 H 14.53027458 19.71585512 -18.84529727 C 14.68349009 18.58588802 -16.95714319 C 15.06399088 19.07118897 -18.15491621 H 15.29276102 15.80438106 -16.27671988 C 15.43490523 16.66950170 -15.59323644 N 15.74958760 17.87231562 -16.36600016 H 16.10123334 15.54643370 -13.89773192 H 16.16359511 19.02514584 -20.44870093 H 16.40890829 17.30557206 -20.01931530 N 16.40217128 18.69918307 -18.42241875 C 16.51032449 16.31867463 -14.56622251 C 16.73936892 18.34510238 -19.80432333 H 16.75270333 17.20616110 -13.96285931 C 16.81823763 17.88486796 -17.31830322 H 17.50512115 14.92974559 -15.88998874 C 17.78126773 15.76067497 -15.20430422 C 18.07290055 17.38510940 -17.12228658 C 18.22802965 18.46709007 -20.12496827 H 18.34343479 18.34116292 -21.21290345 H 18.44224982 15.35209436 -14.42686619 N 18.56128175 16.77074451 -15.92311129 H 18.59462286 19.46796824 -19.84929363 H 18.64426215 16.39454742 -19.66047789 C 19.07585673 17.39545751 -19.44160523 N 19.19486990 17.58030743 -17.99268859 C 19.93408433 16.51496642 -16.14059901 H 20.09861438 17.41958093 -19.84426814 C 20.30367433 16.98684718 -17.34744497 H 20.53408193 16.06290295 -15.35811815 H 21.28290971 17.01646646 -17.81366967 48 Lattice="41.398575120000004 0.0 0.0 0.0 41.398575120000004 0.0 0.0 0.0 41.398575120000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-450.11250712 molecule_idx=2164 crystal_idx=1870 pbc="F F F" H 17.02901885 22.27871421 -21.80916723 H 17.45250424 23.41856072 -20.49982940 H 17.64014763 20.72335708 -23.25219170 C 17.86180318 22.73245587 -21.25310910 O 18.02129582 22.36571087 -18.38794412 O 18.45754955 17.77176060 -22.05462726 H 18.49796563 23.29311482 -21.95417356 C 18.65105481 20.30880462 -23.39639655 H 18.56894557 19.39057852 -23.98975028 N 18.64275429 21.72231507 -20.55304146 C 18.71132190 21.69704880 -19.16695864 H 18.75909999 17.69824310 -18.54732458 C 19.00079826 18.74423542 -21.51740463 H 19.37759721 21.10801229 -16.79730734 H 19.27047190 21.04144426 -23.92970013 H 19.25966657 16.76245138 -19.98442754 N 19.29065563 19.96146412 -22.13611903 N 19.45661673 18.81297543 -20.21011007 C 19.49935300 17.63312443 -19.35902144 N 19.72093693 20.80433926 -18.80717300 C 19.73271913 20.96039933 -21.17967254 C 19.89115751 20.37254353 -17.42844002 H 19.45350765 19.37848796 -17.24779458 C 20.20901171 20.04649295 -19.94457988 H 20.38450238 23.49134998 -20.37867773 H 20.50212339 17.51055257 -18.92363909 H 20.95866088 20.34274852 -17.16772912 C 20.83006446 21.86432416 -21.72843716 C 21.04747007 23.12979455 -21.16478449 H 21.54463233 20.40910793 -23.14690186 C 21.69872382 21.40336898 -22.72809530 H 21.63753495 17.99629722 -21.06662217 C 21.71368766 19.81343705 -19.90295482 H 22.11313160 21.61938224 -18.79939492 C 22.11465683 23.92344423 -21.59560858 C 22.28297313 18.71817307 -20.56662948 H 22.27401564 24.90314445 -21.14484821 C 22.55477197 20.75106783 -19.28664484 C 22.76355653 22.19801764 -23.16152323 C 22.97670071 23.45989813 -22.59502568 H 23.43227897 21.82888001 -23.93942691 C 23.67101429 18.55365715 -20.59884835 H 23.80936867 24.07899164 -22.93004701 C 23.94126443 20.58958176 -19.32079122 H 24.10051734 17.69369822 -21.11309998 C 24.50322478 19.48788213 -19.97474868 H 24.58347614 21.32658927 -18.83856276 H 25.58519727 19.35947830 -20.00019639 16 Lattice="28.333315080000002 0.0 0.0 0.0 28.333315080000002 0.0 0.0 0.0 28.333315080000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-370.7887969 molecule_idx=2165 crystal_idx=1871 pbc="F F F" H 11.67651187 17.16801223 -13.71510857 H 12.66108895 16.30351739 -12.49463923 C 12.66391604 16.73926225 -13.50174024 H 12.67242095 10.80688900 -15.72708752 S 12.89706199 15.45786342 -14.77553055 H 13.42039732 17.53134948 -13.57748952 H 12.81029589 11.78975575 -14.23205542 C 13.36281001 11.36016741 -15.07611085 S 14.06562640 12.70219565 -16.10444337 C 14.46457955 14.78551143 -14.33939829 H 14.15062486 10.68643185 -14.71802531 C 14.94050754 13.62656774 -14.89685949 S 15.51674077 15.60585316 -13.20441175 S 16.55110533 13.10478148 -14.41457522 C 16.88942969 14.42390017 -13.26833062 O 17.90380658 14.55486529 -12.60111762 15 Lattice="25.71070572 0.0 0.0 0.0 25.71070572 0.0 0.0 0.0 25.71070572" Properties=species:S:1:pos:R:3 dft_energy_ryd=-227.13603638 molecule_idx=2166 crystal_idx=1872 pbc="F F F" H 9.41851596 11.09372307 -12.99164308 H 9.59809573 13.59210130 -11.82388405 C 10.30117037 11.71134941 -12.86274639 C 10.34744413 12.94993617 -12.27403236 O 11.62403950 13.44948441 -12.28450036 C 11.63280837 11.41429215 -13.26899880 H 11.99007096 10.52332930 -13.77530584 C 12.41891000 12.49337598 -12.90662908 C 13.80858738 12.75187034 -13.08551584 H 14.01353402 14.73440333 -12.20830055 H 14.39292352 11.97519536 -13.58264673 C 14.45471988 13.87380412 -12.70146903 N 15.87812011 14.01917206 -12.94324699 O 16.38913169 15.09370557 -12.56045838 O 16.50400556 13.09633457 -13.50269970 39 Lattice="38.8890558 0.0 0.0 0.0 38.8890558 0.0 0.0 0.0 38.8890558" Properties=species:S:1:pos:R:3 dft_energy_ryd=-439.29150882 molecule_idx=2167 crystal_idx=1873 pbc="F F F" H 16.64171375 17.13565244 -22.03172027 H 17.09468112 21.60297041 -22.04766763 H 17.33297885 19.43960817 -23.30810367 C 17.69897485 17.09071850 -21.73196241 S 17.71955748 16.16416875 -20.15239783 H 17.73993310 19.07358979 -20.86006372 H 17.78852884 23.18127059 -20.33454596 C 18.15895594 21.72349780 -21.82313895 H 18.23731770 16.49799575 -22.48893365 C 18.31011772 18.48848801 -21.59616398 C 18.34856915 19.23655135 -22.93238636 C 18.54522589 22.60154716 -20.87220448 H 18.55133492 21.68207486 -18.29103229 H 18.87691737 18.64923342 -23.69805085 H 19.15547807 19.18505694 -17.66888930 S 19.26626991 20.81741988 -22.83430971 H 19.29489811 24.09043629 -18.53863796 H 19.33157731 18.39549052 -21.19873080 S 19.34875107 16.34731404 -17.25506661 H 19.35058092 22.30691978 -16.84053473 C 19.45338263 15.97225258 -19.97833871 C 19.52431382 22.01079561 -17.89023720 H 19.74933862 19.87571193 -16.15140947 C 19.99259474 23.24895903 -18.66609914 H 20.00332805 15.72060223 -20.89053125 C 20.04963908 19.60360030 -17.17865086 C 20.11013010 16.03377641 -18.79935280 S 20.20933132 22.96085989 -20.46618551 H 20.36808507 17.41575459 -15.40925355 C 20.52260196 20.84997415 -17.93552644 H 20.71815118 20.58300110 -18.98650638 C 20.73158734 17.22771138 -16.43038215 H 20.98314126 23.57731624 -18.31674712 C 21.14338296 18.53126455 -17.12104904 H 21.18399861 15.82415750 -18.77080292 H 21.47800661 18.29846136 -18.14492971 H 21.48571448 21.19040442 -17.51644485 H 21.58498079 16.53646332 -16.36064780 H 22.02215570 18.93515534 -16.58859036 17 Lattice="29.39155632 0.0 0.0 0.0 29.39155632 0.0 0.0 0.0 29.39155632" Properties=species:S:1:pos:R:3 dft_energy_ryd=-199.59826514 molecule_idx=2168 crystal_idx=1874 pbc="F F F" H 12.14428342 16.17387960 -12.95436106 C 13.06719102 15.59727130 -13.05393917 H 13.36401729 15.26250845 -10.92592231 N 13.50815458 15.40765648 -14.30939951 H 13.58338260 15.45449416 -16.88784192 C 13.73734196 15.09832676 -11.93509205 C 14.51949038 14.91353854 -16.90836876 C 14.64930905 14.70116409 -14.41842263 C 14.91372835 14.38457440 -12.18286328 H 15.22174906 14.61738289 -18.98221618 N 15.12912942 14.49415062 -15.72427565 C 15.35025432 14.48870609 -17.91230187 N 15.38714233 14.17347553 -13.42212498 H 15.50446522 13.96076270 -11.36684774 C 16.30203100 13.83739715 -16.08807723 N 16.46031856 13.82110921 -17.39585556 H 16.96451573 13.42010627 -15.33859444 36 Lattice="32.33999412 0.0 0.0 0.0 32.33999412 0.0 0.0 0.0 32.33999412" Properties=species:S:1:pos:R:3 dft_energy_ryd=-266.66367611 molecule_idx=2169 crystal_idx=1875 pbc="F F F" H 13.36417659 14.79146064 -16.06334268 H 13.49688362 16.04968811 -14.81196681 H 14.05067181 16.98116286 -17.06771735 C 14.07277666 15.44072140 -15.52421312 H 14.59685817 13.92972801 -14.05230381 C 14.78683288 16.35823278 -16.53432326 H 14.87350372 14.84564165 -18.07858001 N 14.95819707 18.15130289 -14.88125320 C 15.11055319 14.58244970 -14.77466188 H 15.20932527 13.04715839 -16.31913123 H 15.54846173 16.11058688 -13.28363176 N 15.55272741 19.04833454 -14.27790733 H 15.56741369 17.01400288 -19.13071533 C 15.58414512 15.50895520 -17.55857274 H 15.76132884 18.81653367 -17.35905702 C 15.78077863 17.30080159 -15.81644175 C 15.89576545 13.72482004 -15.78563077 N 15.98983315 19.92117686 -13.66130148 C 16.09021851 15.50966388 -14.02811994 C 16.30376961 16.40917445 -18.57678626 C 16.50735850 18.19851157 -16.83518910 C 16.61178964 14.64060582 -16.79288147 H 16.63443391 13.10098782 -15.25602809 C 16.80326184 16.43306463 -15.03315782 H 16.84420795 15.78608978 -19.30760814 H 16.84291775 14.90884335 -13.49282821 H 17.17532622 14.03265677 -17.52061911 H 17.19503427 18.87397604 -16.29994167 C 17.29151563 17.33314121 -17.83903557 H 17.49969470 17.10773936 -14.50592538 C 17.59831728 15.58413429 -16.06134287 H 17.80579956 17.98619912 -18.56078945 C 18.32436034 16.48559338 -17.07262182 H 18.32986238 14.97361184 -15.50693558 H 18.90145691 15.86539069 -17.77728858 H 19.03592298 17.14333893 -16.54763068 16 Lattice="23.928201360000003 0.0 0.0 0.0 23.928201360000003 0.0 0.0 0.0 23.928201360000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-240.55609747 molecule_idx=2170 crystal_idx=1876 pbc="F F F" H 9.60444149 12.41054163 -13.60530718 S 10.02948250 11.01110518 -11.73926360 C 10.40224827 12.37832979 -12.85023330 H 10.44423587 13.34681206 -12.32474287 H 10.92657122 10.79646213 -9.55220564 C 11.31226033 11.29387457 -10.45092028 H 11.33291278 12.37826236 -10.25445923 O 11.93089289 13.58367844 -14.67242942 S 11.96288440 12.30250576 -13.88285110 C 12.67187559 10.77276177 -10.81927989 H 12.67769299 13.38643202 -11.84783093 H 12.98885509 9.83847079 -10.35265766 C 13.15676683 12.60780592 -12.46130154 C 13.49274715 11.36786923 -11.69927858 H 14.02596992 13.04075647 -12.97186124 H 14.44934027 10.89350948 -11.92455513 20 Lattice="33.32409444 0.0 0.0 0.0 33.32409444 0.0 0.0 0.0 33.32409444" Properties=species:S:1:pos:R:3 dft_energy_ryd=-466.97827586 molecule_idx=2171 crystal_idx=1877 pbc="F F F" O 15.24531154 14.39534861 -17.43023567 H 15.52995541 15.90019275 -19.42985066 S 15.60837024 13.51938329 -14.91539310 C 15.88536677 15.28689733 -16.84365638 S 15.94966611 14.90109427 -12.05958128 C 16.09206772 16.67474397 -18.90940432 C 16.20265502 15.10954449 -15.39653706 C 16.34260997 16.51462010 -17.54033101 H 16.38456813 17.92492603 -20.64218311 S 16.50959282 13.18195923 -13.09245716 C 16.57159046 17.80514494 -19.57503847 C 16.78262774 16.13669070 -14.68002529 C 17.06152917 17.50010245 -16.83771326 S 17.15343770 16.30870796 -12.96405566 C 17.29683197 18.78197866 -18.87784375 C 17.30141793 17.34726120 -15.38109191 C 17.54001304 18.63273277 -17.50960753 H 17.67068950 19.65984752 -19.40508004 O 17.92901541 18.19787543 -14.72416930 H 18.09781715 19.37608215 -16.94087881 44 Lattice="35.746719119999995 0.0 0.0 0.0 35.746719119999995 0.0 0.0 0.0 35.746719119999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-276.74708328 molecule_idx=2172 crystal_idx=1878 pbc="F F F" H 14.28270659 16.79669639 -16.53461409 H 14.96817549 15.33202365 -17.27039026 H 15.01570409 19.85736160 -18.59421543 H 15.09103695 17.32438685 -18.83860607 C 15.21619662 16.33119495 -16.87969176 C 15.76236954 19.76613512 -17.80271509 C 15.82230708 17.19023369 -18.02800084 H 15.83877388 16.69341128 -14.79528182 H 15.91547049 21.89653794 -17.45769693 C 16.23657610 18.50690956 -17.43589743 C 16.24045801 16.22868116 -15.70561331 C 16.27175857 20.90699540 -17.16992670 H 16.45894621 15.17524213 -15.47500850 H 16.72026427 15.47222223 -18.94972665 C 17.07563265 16.43938569 -18.55757143 H 17.15144084 17.44632855 -20.50996974 C 17.20881941 18.37410440 -16.42631397 C 17.24975435 20.77944385 -16.17635507 C 17.56441305 16.93874600 -16.11491064 H 17.65680786 21.67117437 -15.69869591 C 17.71513959 19.51260731 -15.79901412 C 17.84826213 17.13153818 -19.71875885 H 17.91713935 19.88282191 -20.47066002 H 18.04978617 15.10444517 -17.12034849 C 18.06976877 16.17729513 -17.37416864 H 18.28964029 15.20638046 -20.64918104 H 18.30870882 16.87813047 -15.30701239 H 18.48481873 19.41491965 -15.03097807 C 18.65120987 19.60094195 -19.71357505 C 18.68815947 18.29095182 -19.23497929 C 18.85079687 16.06613442 -20.25321349 H 19.43128975 16.49719869 -21.08015180 H 19.51344041 21.57828247 -19.57519228 C 19.52012013 16.49233209 -17.83150737 C 19.54863892 20.55154530 -19.20896844 H 19.61994996 14.56247641 -18.83545429 C 19.62320943 17.93372686 -18.24462444 C 19.79402808 15.61921882 -19.09165801 H 20.23080090 16.25004496 -17.02736153 C 20.48802024 20.19008907 -18.23578699 C 20.52518238 18.87636072 -17.75107586 H 20.84689365 15.72115733 -19.38721926 H 21.18256954 20.93545354 -17.84693116 H 21.24591758 18.58983590 -16.98208085 34 Lattice="35.9427348 0.0 0.0 0.0 35.9427348 0.0 0.0 0.0 35.9427348" Properties=species:S:1:pos:R:3 dft_energy_ryd=-407.60374419 molecule_idx=2173 crystal_idx=1879 pbc="F F F" H 14.95570409 19.51301215 -14.83082195 C 15.90724811 18.96715137 -14.88169176 S 15.94236461 18.19893935 -16.52719162 H 15.93679058 18.21688143 -14.08121162 H 16.02069583 18.79638376 -22.06545140 H 16.18524449 15.38445552 -16.85433381 H 16.74389791 19.67057298 -14.78129579 H 16.91348425 17.31432293 -21.58537758 C 16.95703576 18.40966069 -21.64043127 H 16.90976808 14.76051070 -18.38040546 C 17.11694881 15.23511586 -17.41708665 S 17.06783706 19.11560858 -19.96965766 H 17.33850322 16.11474933 -14.97098079 N 17.72771981 16.54627380 -17.67881494 C 17.70396364 17.52016514 -16.59257269 H 17.79994447 14.59897995 -16.83700101 H 17.79556162 18.73027539 -22.27121896 O 18.10721976 15.97574448 -19.86716008 C 18.13459505 16.82663029 -18.95893330 C 18.08912907 16.85635173 -15.26589236 H 18.17849740 17.61898575 -14.48748221 C 18.59881667 18.74601056 -16.82396767 C 18.60257844 18.25324720 -19.27658367 O 18.91864778 19.45827759 -15.85459404 N 19.00649835 19.02397434 -18.10556622 H 19.06556416 16.36387447 -15.38244816 H 19.29656347 20.78893766 -19.20605875 H 19.46303099 17.47771862 -21.09158299 C 19.72543656 18.20551521 -20.31832031 C 19.74639266 20.27097536 -18.34823744 H 19.67709389 20.89110951 -17.44970165 H 19.87999906 19.19066864 -20.77332108 H 20.65853795 17.87794009 -19.83614597 H 20.80270257 20.05499589 -18.56247527 23 Lattice="31.361185799999998 0.0 0.0 0.0 31.361185799999998 0.0 0.0 0.0 31.361185799999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-314.62868764 molecule_idx=2174 crystal_idx=1880 pbc="F F F" H 13.67556265 15.99493727 -16.37698944 H 13.76029272 14.62739269 -14.03607810 H 14.17002011 13.34711442 -15.18867409 H 14.29277571 14.50720681 -17.15475280 C 14.61161212 14.13970069 -14.56660137 C 14.59781839 15.41184328 -16.61368555 H 14.88177788 16.86412409 -14.36449690 O 14.82105405 12.39909242 -12.96647133 O 15.22344103 16.24261562 -18.78985387 N 15.35548512 15.05694965 -15.41722858 C 15.43020832 16.24541772 -17.57542358 C 15.48702391 13.46627013 -13.51720782 H 15.41955829 12.01976667 -12.28642363 C 15.76259034 16.27866107 -14.72244316 H 16.38284677 16.02601279 -13.85620664 N 16.43088660 17.04123782 -16.99945161 O 16.61194168 13.79800513 -13.17768146 C 16.59029972 17.19484258 -15.60823414 H 16.77462153 18.75663498 -18.20603407 C 17.28421782 17.83342435 -17.89867388 O 17.35203249 18.03854915 -15.13695160 H 17.48970266 17.23315130 -18.79027939 H 18.20087551 18.08369474 -17.35680237 17 Lattice="27.446746320000003 0.0 0.0 0.0 27.446746320000003 0.0 0.0 0.0 27.446746320000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-391.33810467 molecule_idx=2175 crystal_idx=1881 pbc="F F F" N 11.26940792 14.53101154 -12.44394973 N 11.38655226 11.94774021 -13.80472401 O 11.63523287 15.77176781 -11.96278485 O 11.84651203 10.84681652 -14.47116538 C 12.34635556 14.07434053 -13.06607284 C 12.41489629 12.78157881 -13.72472483 N 12.93819043 16.09427234 -12.28436194 N 13.18641433 10.97595267 -14.83006279 C 13.38994746 15.05229204 -12.96667766 C 13.54162792 12.16720283 -14.37235352 C 14.73277328 14.95947295 -13.51334628 N 14.83137960 12.62220576 -14.55185338 C 15.33671803 13.86213944 -14.21834409 N 15.62662956 15.93516134 -13.42344988 H 15.46327074 12.00007652 -15.05294182 N 16.57946693 14.18314967 -14.54504768 O 16.75198580 15.47218000 -14.04550043 86 Lattice="58.88450736 0.0 0.0 0.0 58.88450736 0.0 0.0 0.0 58.88450736" Properties=species:S:1:pos:R:3 dft_energy_ryd=-907.37736807 molecule_idx=2176 crystal_idx=1882 pbc="T T T" O 24.34638294 31.14393834 25.50549241 H 25.17423863 27.35845818 23.06610690 H 25.90114890 30.35915433 23.08772006 H 25.44826378 29.74495023 27.51836621 C 25.54135585 30.94162947 25.78187468 H 25.62455811 31.46299548 27.85996219 H 24.43186598 28.42519531 24.08402647 H 25.58344094 31.93374733 23.44217008 N 25.32237601 28.21740163 23.61541496 C 25.99995870 30.64603239 27.21473611 N 26.31988629 31.21801170 23.48187483 N 26.54037385 30.96025427 24.85417374 O 26.10804336 25.60589487 24.26537331 H 26.45670908 27.82502363 27.26984499 N 26.27298742 27.87217496 24.60680533 H 26.51262903 34.67358925 30.88383575 H 26.75079047 33.87120301 28.51268243 C 26.66919787 26.58160659 24.79429124 H 27.19666061 29.29041284 29.17256575 C 27.09423951 33.77954857 30.65551480 H 26.90741374 28.61232018 24.91358732 C 27.22390415 33.33513613 29.33598711 H 27.49737727 30.80499824 25.16891078 N 27.44225347 30.41543313 27.36107211 H 27.71342018 25.59875903 26.38985006 C 27.51482575 27.91559460 27.56207815 H 27.70707544 27.13773423 28.32831401 C 27.76800968 29.26904814 28.22380004 H 27.94112114 32.40799352 26.93684373 C 27.71318806 33.05825815 31.67903875 H 27.63143789 33.37496697 32.71939399 C 27.91226356 26.42996503 25.68575006 C 27.99407057 32.19147576 29.08232903 C 28.20543133 31.64118407 27.68100989 N 28.31005176 27.67783635 26.34557363 C 28.43069805 31.89789074 31.35141378 N 28.57998655 31.48754766 30.07436371 H 28.82028024 29.34090880 28.51581826 H 28.63881561 31.21581929 33.38807517 H 28.72333063 26.09422767 25.02162443 H 28.90091907 29.97203694 32.14546533 H 29.27416141 31.40124954 27.56769265 C 29.09334857 31.02318276 32.40540553 C 29.76922508 27.83930660 26.50339820 H 29.58211395 27.47134083 31.34054540 H 29.96323957 28.89067829 26.76126281 H 30.13771534 32.76665132 33.88984704 H 30.22382493 27.64364619 25.52141903 H 30.04419392 29.52626861 30.38853948 N 30.27793849 27.37592315 28.83587688 C 30.42936053 26.96505632 27.55937359 N 30.55221571 31.18605664 32.56293166 C 30.64980681 27.22608829 31.22907560 C 30.86148280 26.67234758 29.82938230 C 30.94888674 32.43296290 33.22492150 H 31.23008398 25.48658451 26.19374526 C 31.14689069 25.80421571 27.23355785 H 30.91012684 26.46025074 31.97565554 C 31.09580159 29.59669640 30.68319475 H 31.15807699 31.72827422 30.58147516 C 31.34877546 30.94934506 31.34708008 H 31.14682128 33.26577790 32.52235044 N 31.41855117 28.44923961 31.54573294 H 31.36465168 28.05777473 33.73843058 C 31.63273494 25.52882062 29.57763658 H 31.95723116 30.24979243 33.98868460 C 31.76437878 25.08374259 28.25850284 H 31.66963308 29.57573086 29.73593165 C 32.19278060 32.28006176 34.11527161 H 32.10535044 24.99385318 30.40172151 H 32.34653335 24.18979505 28.03180602 N 32.59182402 30.98962450 34.29629760 H 32.40660763 31.03872860 31.64076469 O 32.75385908 33.25470608 34.64633506 N 32.32190663 27.89775760 34.05015658 N 32.54467421 27.63759013 35.42168912 C 32.86009546 28.21231378 31.68873205 N 33.54668009 30.64155686 35.28259811 H 33.27792618 26.91838799 35.45889520 H 34.43427631 30.43264360 34.80898982 H 33.23148362 27.39533103 31.04128456 C 33.31865647 27.91129897 33.12002893 H 33.41475939 29.11221782 31.38650779 H 32.96821943 28.49412389 35.81547315 H 33.69915590 31.49988646 35.83177853 O 34.51326335 27.70308407 33.39422761 25 Lattice="29.812217399999998 0.0 0.0 0.0 29.812217399999998 0.0 0.0 0.0 29.812217399999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-400.84653948 molecule_idx=2177 crystal_idx=1883 pbc="F F F" O 12.07720376 16.84899700 -16.42809348 N 13.06147674 16.16230605 -16.07666605 H 13.18069456 15.12361981 -12.40700333 H 13.29886233 13.43401073 -12.96849574 N 13.31564962 15.81839373 -14.80004297 O 13.55992409 16.29793995 -19.03194382 C 13.86336871 14.27879609 -12.55169470 C 14.06627736 15.61437451 -16.88925997 H 14.27787331 13.98196447 -11.57926441 N 14.29269276 15.68793165 -18.24046992 N 14.46033271 15.04364716 -14.80929198 C 14.95595769 14.92031053 -16.06726097 C 15.03434906 14.65205250 -13.47233871 H 15.11383329 16.72243062 -12.80765660 N 15.39652341 15.05401596 -18.74766380 H 15.43905699 12.59553685 -14.08937804 C 15.79489834 15.86915157 -12.92283903 C 15.96728283 13.44695762 -13.63995360 N 16.06698256 14.28269372 -16.49266535 N 16.22296493 14.37204611 -17.82887017 H 16.21221858 15.61447553 -11.93935074 H 16.30499827 13.15614743 -12.63648942 H 16.62297770 16.15012187 -13.58807500 H 16.84360359 13.67824418 -14.25390355 O 17.19096276 13.81480035 -18.35229462 19 Lattice="24.55186356 0.0 0.0 0.0 24.55186356 0.0 0.0 0.0 24.55186356" Properties=species:S:1:pos:R:3 dft_energy_ryd=-211.75995604 molecule_idx=2178 crystal_idx=1884 pbc="F F F" H 10.57747287 13.33473378 -11.16591457 H 10.87367169 10.48813883 -12.10182205 H 10.97051522 12.12384028 -9.27216932 N 10.94159596 11.24616867 -12.78537309 H 11.01291163 13.73799006 -13.55202710 O 11.41252411 11.75454424 -10.05559909 H 11.19733437 10.85129031 -13.69435461 C 11.54468660 12.82293653 -11.02595349 C 11.96832778 12.21081033 -12.36414644 C 12.02788112 13.34343118 -13.40822647 H 12.31063401 13.54638018 -10.69920091 O 12.46116679 12.87080203 -14.70183356 H 12.69049340 14.14555486 -13.04827962 H 13.30901870 10.80874999 -11.40393275 C 13.34404123 11.52479417 -12.24080153 H 13.43310411 12.80981438 -14.66562626 H 13.53827155 10.97488777 -13.17879815 O 14.37340627 12.52700663 -12.02512404 H 15.19541160 12.06059487 -11.79328588 21 Lattice="30.59617428 0.0 0.0 0.0 30.59617428 0.0 0.0 0.0 30.59617428" Properties=species:S:1:pos:R:3 dft_energy_ryd=-248.33892877 molecule_idx=2179 crystal_idx=1885 pbc="F F F" H 12.65344850 14.69542401 -15.62344776 H 13.07752095 17.53946350 -14.76170848 H 13.28784950 17.51285568 -16.51306005 C 13.73540191 14.74552751 -15.49669403 C 13.81844365 17.37301666 -15.55852073 H 13.97589982 12.60258602 -15.37462106 C 14.40009549 15.97616494 -15.46055646 C 14.47636014 13.56982616 -15.35570382 H 14.97074943 18.97999580 -14.54770267 C 15.03780773 18.31716650 -15.42164475 H 15.18444603 18.96695669 -16.29538630 C 15.79358510 16.00629733 -15.29761455 C 15.87972509 13.60833741 -15.18763034 O 15.91352492 11.22843481 -14.97225302 C 16.27253833 17.41213011 -15.25910990 C 16.54839045 14.83913102 -15.16633198 H 16.54511999 10.48804811 -14.85057669 C 16.68791136 12.36869800 -15.01820905 O 17.43245463 17.79153864 -15.11178648 H 17.63071443 14.88116933 -15.04070339 O 17.91020025 12.32941939 -14.91892598 21 Lattice="32.187690360000005 0.0 0.0 0.0 32.187690360000005 0.0 0.0 0.0 32.187690360000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-498.26712389 molecule_idx=2180 crystal_idx=1886 pbc="F F F" S 14.03529240 15.94562566 -18.79478387 N 14.20546382 15.39012534 -16.13583742 C 14.64852482 15.16871223 -17.35344762 N 14.84722271 14.67992760 -15.17631624 N 15.37755161 18.58575470 -15.41034849 S 15.34799301 18.71981307 -18.09948721 H 15.22839276 17.51806413 -20.12495224 C 15.36480236 17.18161550 -19.08722478 C 15.81360625 13.90832228 -15.66469563 C 15.92966802 18.19058583 -16.53459002 S 15.96559627 13.97910797 -17.39911901 N 16.04444702 18.17590159 -14.29532697 H 16.32140935 13.12873499 -13.88348590 H 16.33987604 16.68408391 -19.00966419 N 16.64888742 13.18278808 -14.84664543 C 17.09793550 17.42772116 -14.57278957 S 17.39382969 17.22218770 -16.28595592 H 17.04296890 12.32320722 -15.21682070 H 17.62037146 17.08888415 -12.65788027 N 17.83815658 16.78063575 -13.60443130 H 18.82984772 16.66004486 -13.78804098 16 Lattice="30.36877704 0.0 0.0 0.0 30.36877704 0.0 0.0 0.0 30.36877704" Properties=species:S:1:pos:R:3 dft_energy_ryd=-360.86430627 molecule_idx=2181 crystal_idx=1887 pbc="F F F" H 11.82446923 16.18387459 -16.09473302 C 12.71617055 16.50937733 -15.56791741 S 12.99599356 18.17796178 -15.25116341 S 13.71898601 13.95813352 -15.11691567 C 13.73680715 15.72407313 -15.07544238 C 14.51204807 17.85426585 -14.50245714 C 14.77791397 16.50185778 -14.46162254 H 15.12884609 18.66489599 -14.12827396 H 15.36857713 11.90545355 -16.73102966 C 15.43978760 13.65770396 -15.37800177 C 15.93304979 12.62377343 -16.14491716 S 16.19527330 15.79366408 -13.67972214 C 16.48594144 14.43817422 -14.77579993 S 17.65365074 12.57580834 -16.10707579 C 17.74122902 13.97404402 -15.10623339 H 18.70031311 14.38599524 -14.80775142 17 Lattice="27.621488160000002 0.0 0.0 0.0 27.621488160000002 0.0 0.0 0.0 27.621488160000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-374.42091674 molecule_idx=2182 crystal_idx=1888 pbc="F F F" N 12.37289225 15.79302261 -12.63329727 N 12.39967256 15.32963248 -13.86194411 O 12.50001421 15.88506023 -9.86915291 H 12.54080185 13.70195672 -15.75428274 C 12.88889390 14.80072466 -11.86208552 H 12.74811223 12.24247775 -14.73732529 N 13.03581955 14.90711493 -10.40135122 N 12.91677788 14.08111784 -13.77279529 C 13.13685968 13.24720392 -14.95017247 N 13.24416266 13.70581391 -12.54159288 O 13.67841933 14.01006392 -9.84180918 H 14.81021485 11.36339588 -16.44019576 C 14.59224674 13.19738421 -15.31104258 N 15.18687313 12.21477438 -16.03108159 N 15.51212209 14.10405203 -15.00712378 N 16.50652059 12.51937194 -16.17966640 N 16.68218468 13.64942085 -15.55766929 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2183 crystal_idx=1888 pbc="F F F" H 4.54187257 5.26353844 -4.40610290 H 5.19583888 4.44425023 -5.53363705 O 5.26228854 5.29221135 -5.06026006 42 Lattice="45.10313388 0.0 0.0 0.0 45.10313388 0.0 0.0 0.0 45.10313388" Properties=species:S:1:pos:R:3 dft_energy_ryd=-645.01640589 molecule_idx=2184 crystal_idx=1889 pbc="F F F" H 20.14439508 19.64100612 25.40800676 H 20.33168951 21.87474776 24.27215065 H 20.32374937 23.52485521 25.70279933 S 20.51738911 19.16009354 23.10722144 C 20.98786174 19.86344958 24.73871892 H 21.04532737 23.30977310 27.33026807 C 21.22587847 21.36880012 24.67953125 C 21.22909110 23.20251847 26.25040026 H 21.25382257 24.83494683 19.99924835 H 21.46782501 22.77558657 18.94619152 O 21.46316223 21.80331774 26.03343186 H 21.86977006 19.32613868 25.11108307 H 22.07729806 21.61995750 24.02665391 C 22.06528081 18.74322246 22.39203334 H 22.20001461 25.12076908 26.26634153 C 22.30404822 25.02496319 19.70807692 S 22.32072056 21.17226830 21.13862295 H 22.31964992 25.39294068 18.66190583 H 22.39204138 27.03845056 20.40915348 C 22.39680421 24.10047709 25.87529226 O 22.54458875 24.13967877 24.45209545 C 22.57423159 22.77148750 18.96157417 S 22.73685648 17.16587320 22.78823439 O 22.74633480 25.83694229 22.01227159 C 22.77065372 19.51723050 21.50587027 H 22.79912673 20.62557990 18.81174857 C 22.91083414 26.08858997 20.61297443 H 22.93545735 22.92778262 17.92635328 O 23.06327000 23.80993619 19.81845939 C 23.09058626 21.43933328 19.48998467 H 23.32663253 23.72548632 26.34709660 H 23.48932000 26.00465777 24.45417839 C 23.64561590 24.97622120 24.07294269 H 23.71040623 23.97275588 22.16390599 C 23.77880426 24.99647044 22.56646347 H 23.98284450 26.21526117 20.36663789 C 24.18222766 17.25215854 21.75147719 H 24.18601958 21.47013148 19.58118707 S 24.24825230 18.83002512 20.85959778 H 24.58386033 24.58224805 24.51263620 H 24.76989426 25.41382376 22.30091788 O 25.03169341 16.38337373 21.62959096 32 Lattice="47.78406108 0.0 0.0 0.0 47.78406108 0.0 0.0 0.0 47.78406108" Properties=species:S:1:pos:R:3 dft_energy_ryd=-466.33502732 molecule_idx=2185 crystal_idx=1890 pbc="F F F" H 18.63375871 22.58467506 28.05523070 H 19.06629052 20.17655301 27.52590356 C 19.46037415 22.30586668 27.40249483 C 19.70310145 20.95641305 27.10957184 H 20.07626051 24.34876591 27.06567887 C 20.27264863 23.29676289 26.84954282 C 20.76184807 20.60759429 26.27208484 H 20.96361955 19.56119405 26.03314708 C 21.34180990 22.95921483 26.00094292 C 21.58147259 21.60438982 25.71941974 S 22.28173641 24.31137298 25.35745502 N 22.63589827 21.24251173 24.87840618 H 22.77876733 20.25034371 24.69469007 O 23.46954914 26.28196037 24.39798919 C 23.43578785 23.51486471 24.26769012 C 23.48478528 22.04627776 24.14519690 C 24.29094667 25.72954309 23.63064347 C 24.33999785 24.26092463 23.50810288 O 24.30628298 21.49379806 23.37775886 H 24.99701711 27.52544654 23.08109773 N 25.13989999 26.53328307 22.89737120 S 25.49405828 23.46441209 22.41833104 C 26.19432166 26.17139799 22.05636302 C 26.43398166 24.81657639 21.77484609 H 26.81216705 28.21459282 21.74263790 C 27.01393728 27.16819880 21.50370409 C 27.50314716 24.47902558 20.92624569 H 27.69953068 23.42702655 20.71011780 C 28.07269330 26.81937123 20.66621110 C 28.31541386 25.46992478 20.37329908 H 28.70949269 27.59923099 20.24988708 H 29.14203030 25.19111339 19.72056519 39 Lattice="41.565378960000004 0.0 0.0 0.0 41.565378960000004 0.0 0.0 0.0 41.565378960000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-442.20335225 molecule_idx=2186 crystal_idx=1891 pbc="F F F" H 16.45665423 20.42010284 -22.41360735 H 17.25806789 20.91189933 -20.89983405 C 17.41640635 20.72031186 -21.97022799 H 17.74851618 21.64921460 -22.45154584 H 18.03314457 17.43430845 -18.96979869 H 18.10064980 18.66298634 -21.76161062 O 18.03068642 19.71335611 -18.60198163 C 18.47262124 19.61238371 -22.17224846 H 18.63115479 19.44966042 -23.24682163 O 18.78588396 17.76350519 -19.50980081 C 18.82091229 19.12550114 -19.32994555 H 19.59012133 21.49921733 -17.47545768 C 19.77806213 19.97078848 -21.49431306 C 19.93340872 19.76685730 -20.11069641 O 19.85365174 21.62559834 -24.12841424 C 20.64047322 21.32086281 -17.20974352 H 20.55981955 19.18527167 -17.58341642 C 20.65906574 20.82806697 -23.66175734 H 20.71408217 21.21361391 -16.11864026 C 20.84677980 20.55938154 -22.19733241 H 21.22913461 22.19909880 -17.51124280 C 21.08121470 20.18231154 -19.41442075 C 21.16013162 20.04698846 -17.90937349 O 21.48114305 20.06859582 -24.45946521 H 21.28839031 20.34433920 -25.38329170 C 22.03667139 20.95658379 -21.55173335 H 22.04901303 23.16322879 -23.31101051 C 22.11465474 20.79169470 -20.15525215 H 22.19582446 19.84622302 -17.60793482 C 22.95735059 23.03908337 -22.70511537 H 22.85232637 23.64786413 -21.79814698 C 23.18714788 21.56033936 -22.33480756 H 23.33883913 20.97249620 -23.24975139 C 23.34154790 21.26353957 -19.42966575 O 23.44827806 22.63653441 -19.45662304 H 23.81168089 23.41917242 -23.28337510 O 24.16232081 20.55458683 -18.86111327 H 24.11530353 21.47115584 -21.75354665 H 24.27416834 22.85857892 -18.97223993 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2187 crystal_idx=1891 pbc="F F F" H 4.86044205 4.46309053 -4.43058717 O 4.86518961 4.82936555 -5.33245160 H 5.27436833 5.70754393 -5.23696124 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2188 crystal_idx=1892 pbc="F F F" H 4.63834304 5.59715799 -4.61975566 O 5.10030557 4.74533286 -4.71208082 H 5.26135139 4.65750916 -5.66816352 13 Lattice="22.47184296 0.0 0.0 0.0 22.47184296 0.0 0.0 0.0 22.47184296" Properties=species:S:1:pos:R:3 dft_energy_ryd=-238.18193198 molecule_idx=2189 crystal_idx=1892 pbc="F F F" N 9.18843937 8.93220159 -10.54107033 N 9.70286073 9.67904662 -11.51167796 N 9.77434156 9.25625106 -9.34688659 C 10.61606696 10.45957273 -10.87478147 H 10.51129623 11.20168168 -13.31968170 N 10.67207978 10.21631707 -9.53751200 N 11.22903236 11.72699890 -12.82346441 C 11.39783547 11.45181805 -11.52750256 H 11.72829665 12.49657863 -13.25660292 N 12.35437337 12.08285785 -10.80293040 H 12.23113058 12.06290376 -9.78459743 O 12.83463388 13.30556807 -11.31863663 H 13.80168982 13.17028073 -11.39673237 37 Lattice="35.11358424 0.0 0.0 0.0 35.11358424 0.0 0.0 0.0 35.11358424" Properties=species:S:1:pos:R:3 dft_energy_ryd=-449.62230969 molecule_idx=2190 crystal_idx=1893 pbc="F F F" H 14.35643651 17.54281145 -16.60540440 H 14.67977871 17.55101253 -20.95441176 H 14.79069981 19.35765511 -14.90645274 H 14.88350851 16.24573132 -15.48571885 H 15.18875627 18.07180950 -13.72624300 H 15.15139043 16.04384123 -20.06987890 C 15.21653629 16.96197263 -16.24665947 C 15.45723032 16.79489352 -20.81021042 H 15.70079589 16.28988137 -21.75397731 C 15.60062728 18.74771312 -14.48727753 H 15.65392218 16.40077530 -17.08173974 C 16.25015524 17.91744327 -15.61275058 H 16.33525461 19.41687028 -14.02347067 O 16.61715332 17.53024329 -20.32468968 O 16.45580284 20.01123972 -16.87545610 C 16.76494931 18.85454829 -16.71031646 O 17.33247323 15.92374400 -14.67518665 C 17.39822518 17.10117836 -14.99934191 O 17.57745948 18.10612963 -17.59047052 C 17.69465847 16.75193264 -20.01094540 O 17.71843307 15.53629020 -20.14192025 C 18.39131793 18.70937299 -18.57480209 O 18.72259324 19.87194502 -18.57441409 O 18.49740313 17.88648965 -14.79916116 H 18.78891418 18.90426005 -21.31158185 C 18.87181957 17.62101041 -19.54089439 H 19.46499180 16.30722875 -17.88815212 C 19.51472198 18.27697922 -20.77995368 H 19.34686120 16.87081398 -13.16710692 C 19.62438778 17.20657541 -14.17465515 H 19.91836529 16.33649095 -14.77617311 C 19.89983698 16.74149379 -18.79676527 H 19.88613500 17.49432337 -21.45490880 H 20.21154230 15.92215514 -19.45620786 H 20.35389147 18.90891549 -20.46282517 H 20.42502222 17.95134574 -14.13628121 H 20.77459606 17.34953047 -18.53024198 17 Lattice="24.96675636 0.0 0.0 0.0 24.96675636 0.0 0.0 0.0 24.96675636" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.79810771 molecule_idx=2191 crystal_idx=1894 pbc="F F F" H 10.59469930 12.41698669 -11.57206702 H 11.01383769 13.80493026 -13.48202609 O 11.93117654 12.39462957 -9.96699531 C 11.42356132 11.79165396 -11.20480033 H 11.01530536 10.83190903 -10.86144410 C 12.10212575 13.83078814 -13.65549225 H 12.28758363 14.12459447 -14.69748944 C 12.44286191 11.60299312 -12.27812945 S 12.07724212 15.10344028 -11.29042175 C 12.74062126 12.51171546 -13.36440588 S 12.92636481 13.76476521 -10.11567403 O 12.68251921 14.92556893 -12.86194538 C 13.29951657 10.54708098 -12.42051153 H 13.45039894 9.63331602 -11.85696963 C 13.75615475 11.93279507 -14.07391375 O 14.11373379 10.72502234 -13.51532825 H 14.31458152 12.23009502 -14.95467031 30 Lattice="38.706005520000005 0.0 0.0 0.0 38.706005520000005 0.0 0.0 0.0 38.706005520000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-373.88362916 molecule_idx=2192 crystal_idx=1895 pbc="F F F" H 16.33805249 17.94291073 -22.61281366 H 16.39455341 19.47740089 -23.54508645 H 16.73089331 21.66634164 -23.05572435 C 16.99170850 18.74038777 -22.99432523 H 17.02368599 22.60335174 -21.55445180 C 17.46851760 21.90697429 -22.28064565 H 17.69087428 18.26019735 -23.69765916 C 17.74211046 19.37315425 -21.87559606 C 17.94876542 20.67999754 -21.58820216 O 18.04094542 19.50617414 -17.28839033 H 18.31013418 22.44133996 -22.74820113 C 18.42368487 18.52831275 -20.83920715 O 18.42684686 17.31143288 -20.71520200 C 18.80974556 20.78306993 -20.36465674 N 19.08604569 19.44455969 -19.98294028 O 19.21319773 21.78216826 -19.78500623 C 19.19444322 19.18949599 -17.54543870 H 19.41053696 17.97205624 -14.86772187 H 19.60402891 19.72371304 -14.80791598 N 19.74637432 19.09675050 -18.84919287 C 20.09051462 18.79446853 -15.13963844 C 20.30880370 18.82048792 -16.61188808 H 21.03504942 18.66124956 -14.59803723 C 21.11486659 18.73064873 -18.79423021 C 21.41681846 18.53768553 -17.33678619 O 21.85867629 18.61151065 -19.75780542 C 22.76510541 18.08489039 -16.89833661 H 22.88696848 18.17498935 -15.81172170 H 22.91994655 17.03192616 -17.18402191 H 23.54848228 18.66273071 -17.40953343 26 Lattice="37.48656996 0.0 0.0 0.0 37.48656996 0.0 0.0 0.0 37.48656996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-369.21252415 molecule_idx=2193 crystal_idx=1896 pbc="F F F" H 16.67098749 17.48443656 -17.97402036 O 16.77714020 16.10473383 -20.68588868 O 16.94118352 19.07036572 -15.38927962 C 17.55897462 18.02325948 -18.30198407 H 17.69919060 16.72750732 -23.53878664 C 17.71774748 16.89366127 -20.65289860 C 17.86149995 19.42864833 -16.11904030 H 17.98951731 20.84365230 -13.95848843 C 18.13810200 17.81926105 -19.55439349 C 18.20062407 18.96957023 -17.50293784 H 18.50364685 15.31891341 -22.79836132 C 18.57981281 16.39924501 -22.97031457 N 18.64362753 17.09436289 -21.69370657 N 18.83969159 20.38894597 -15.78960737 C 18.90349986 21.08407051 -14.51299693 H 18.97967655 22.16440499 -14.68495361 C 19.28268701 18.51374551 -19.98038131 C 19.34521264 19.66405178 -17.92892412 H 19.49379073 16.63966714 -23.52482778 C 19.62178516 18.05466744 -21.36426124 C 19.76556671 20.58964509 -16.83041767 H 19.78412180 20.75579930 -13.94452574 C 19.92434537 19.46004170 -19.18132758 O 20.54213359 18.41295617 -22.09404061 O 20.70619076 21.37858595 -16.79742202 H 20.81232531 19.99888255 -19.50929504 15 Lattice="28.07125524 0.0 0.0 0.0 28.07125524 0.0 0.0 0.0 28.07125524" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.61411832 molecule_idx=2194 crystal_idx=1897 pbc="F F F" H 11.91643643 15.26972973 -11.33630962 C 12.66233465 14.56698771 -11.70167181 S 12.94375655 15.52370316 -14.45095488 C 13.19884928 14.55170575 -13.02025895 H 13.00307274 13.33234502 -9.89204204 C 13.20748062 13.56256050 -10.93375815 C 14.14317970 13.53325052 -13.23026381 C 14.10356290 14.56323354 -15.33898703 S 14.36699691 12.59692968 -11.79553291 H 14.30124880 15.30140494 -17.43972653 C 14.65872011 13.53887403 -14.55432229 C 14.60161796 14.59129066 -16.67223182 C 15.52269086 13.58899763 -16.87764748 S 15.79308928 12.60972760 -15.46799645 H 16.07491011 13.36720648 -17.78624304 25 Lattice="28.64051568 0.0 0.0 0.0 28.64051568 0.0 0.0 0.0 28.64051568" Properties=species:S:1:pos:R:3 dft_energy_ryd=-306.6643107 molecule_idx=2195 crystal_idx=1898 pbc="F F F" H 12.25217180 14.08789908 -12.52553647 H 12.31386985 15.31101566 -14.53322034 H 12.83208422 13.82226540 -15.35756936 H 12.95752208 15.46306884 -17.17172215 C 13.14890256 14.83537886 -15.06390259 C 13.22005725 14.27800367 -12.03968722 H 13.29137393 15.35161984 -11.81183724 H 13.24166790 13.71252392 -11.09618678 H 13.31901026 12.21385344 -13.98545189 C 13.60198094 15.63530960 -16.29969185 H 13.56985060 16.71009015 -16.07092266 H 14.04807830 11.75038764 -12.42599435 C 14.19736868 12.34836507 -13.33511587 C 14.35533659 13.82706162 -12.97313259 C 14.43138112 14.76179679 -14.20590630 H 14.63942298 15.77782112 -13.82702677 H 15.15514380 14.53365570 -17.42960033 C 15.07110770 15.19620434 -16.55797309 H 15.08377644 11.96684629 -13.85939414 H 15.52443307 13.35292378 -15.46480056 C 15.50813324 14.43511647 -15.27524624 H 15.71567313 16.06658678 -16.74936080 S 15.89608997 14.09596589 -11.92688155 S 17.20914098 14.90146299 -14.77174281 S 17.39248107 13.54083555 -13.21815454 21 Lattice="25.64651376 0.0 0.0 0.0 25.64651376 0.0 0.0 0.0 25.64651376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-253.60331148 molecule_idx=2196 crystal_idx=1899 pbc="F F F" H 10.12117734 12.84455139 -12.97342658 H 10.83932027 13.86977788 -11.71292369 C 11.07552208 13.18453719 -12.54666753 H 11.24805289 11.49405426 -11.17904525 H 11.36795501 14.83003504 -13.93660437 C 11.84510918 11.98573339 -11.96119955 C 11.90183796 13.92570945 -13.61006188 H 12.00889612 13.27830898 -14.49458192 S 12.10307245 10.64728151 -13.21396673 H 13.03139154 13.17868375 -10.61129079 H 13.20955645 15.04902241 -12.27626894 C 13.19998942 12.42640018 -11.39680415 C 13.29592135 14.30378652 -13.08478403 C 13.62893614 11.04137841 -13.98456912 H 13.73809087 11.57817196 -10.95266034 H 13.89967481 14.75809811 -13.88458841 C 14.03822377 13.07977478 -12.50265182 S 14.12153708 10.05169429 -15.23270869 N 14.36751057 12.09378426 -13.54387099 H 15.00183142 13.40687703 -12.08483945 H 15.22125310 12.23719892 -14.08134559 22 Lattice="29.797929 0.0 0.0 0.0 29.797929 0.0 0.0 0.0 29.797929" Properties=species:S:1:pos:R:3 dft_energy_ryd=-354.62391484 molecule_idx=2197 crystal_idx=1900 pbc="F F F" H 12.91241481 15.62785437 -12.32095372 H 13.18040459 15.09858606 -16.48000209 O 13.68592100 14.47560823 -14.56598708 C 13.92589725 15.61965790 -11.89217963 H 13.95835633 12.51132701 -16.25630074 H 14.06647068 14.70514778 -11.28996022 H 14.07399304 16.50652949 -11.26519574 C 14.04864620 14.68406461 -15.95135804 C 14.57972906 13.37267962 -16.52984291 H 14.75360083 13.41523972 -17.61211932 O 14.91869484 15.69633105 -12.93727034 C 14.91853632 14.55898975 -13.77448757 H 14.99287396 16.59117103 -15.39369313 H 14.99893535 13.62523844 -13.19219675 C 15.27433908 15.62511457 -15.83936726 N 16.01984398 15.79373500 -17.10226014 N 16.01513790 16.93130271 -17.58874868 C 16.01350931 14.75048815 -14.81889583 O 16.09270919 11.99759082 -14.67036477 N 16.09346346 17.94151082 -18.13380957 S 16.24657667 13.08903711 -15.69280862 H 16.96530063 15.11815035 -14.42755242 40 Lattice="40.854081240000006 0.0 0.0 0.0 40.854081240000006 0.0 0.0 0.0 40.854081240000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-318.77859393 molecule_idx=2198 crystal_idx=1901 pbc="F F F" H 16.99715099 23.69691627 -18.10804613 H 17.49823102 21.33092328 -18.48866154 H 17.91402577 23.61956519 -16.57914411 C 17.99353864 23.82117646 -17.65770159 H 18.08286002 23.18465286 -20.24886628 H 18.30341935 24.86856160 -17.78811895 H 18.52289723 21.12806548 -17.06049680 C 18.53806644 21.41040716 -18.12333018 C 19.01255090 22.87780918 -18.30915693 C 19.10303237 23.20227545 -19.82526277 C 19.38474279 20.43020517 -18.89180567 H 19.49915784 24.21495109 -19.98867735 N 19.51029828 19.17519604 -18.45959501 H 19.69598860 18.42642934 -22.76809839 C 19.94684223 22.20690551 -20.57599077 C 20.02897175 20.88079557 -20.07531051 H 20.12801319 16.72703125 -23.06444293 N 20.25500500 18.26785354 -19.16786647 H 20.32813862 22.87767651 -16.56914436 C 20.38759649 23.08257070 -17.64794646 C 20.46122182 17.76623183 -23.20087164 H 20.52066219 17.97114520 -24.27966241 N 20.59380217 22.58095852 -21.68094415 H 20.72080235 24.12178279 -17.78436960 C 20.81984970 19.96802315 -20.77349854 C 20.90194392 18.64189140 -20.27278334 H 21.15281870 22.42237414 -18.08070462 N 21.33850509 21.67359318 -22.38920331 H 21.34964821 16.63386344 -20.86013497 C 21.46408185 20.41861043 -21.95701342 C 21.74577407 17.64653752 -21.02352711 C 21.83626230 17.97097365 -22.53964395 C 22.31073797 19.43837970 -22.72547105 H 22.32590514 19.72074925 -23.78829587 H 22.54538814 15.98024842 -23.06068317 H 22.76594365 17.66414436 -20.59994263 C 22.85524634 17.02762168 -23.19112194 H 22.93477494 17.22923812 -24.26967061 H 23.35056636 19.51789075 -22.36014968 H 23.85165718 17.15189438 -22.74076435 42 Lattice="42.024989160000004 0.0 0.0 0.0 42.024989160000004 0.0 0.0 0.0 42.024989160000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-532.11729219 molecule_idx=2199 crystal_idx=1902 pbc="F F F" H 17.27192767 24.14370046 -22.41602609 H 17.79718181 26.07396055 -23.92252551 O 18.08083695 20.91314723 -22.27308409 C 18.23873912 24.22257551 -22.91102736 C 18.54196603 25.29629095 -23.75379641 O 18.74483050 22.28104398 -20.28834430 S 19.00726516 21.84372771 -21.65209209 C 19.22335474 23.25468197 -22.70531953 H 19.26719244 19.90161599 -19.80715154 H 19.74589898 18.79016651 -21.11345691 C 19.79365289 25.38543632 -24.38427480 H 19.92686865 17.72715074 -18.85287284 H 20.01093711 26.22967203 -25.03836769 C 20.11552544 19.36218350 -20.24973047 H 20.39409319 19.80783271 -17.53442638 C 20.46303983 23.34688944 -23.32308283 N 20.60666335 21.27524603 -21.78404016 C 20.71701935 18.41784938 -19.18502284 C 20.76954183 24.40543685 -24.18019949 H 20.88154189 21.75713725 -19.09498070 C 21.19958731 20.36000814 -20.72186598 C 21.22700712 19.24782885 -17.98859108 H 21.52678103 17.00911782 -20.63781148 S 21.60807883 22.05432937 -22.92002395 H 21.64131155 18.57588885 -17.21996302 C 21.71591261 21.18464283 -19.52304749 H 21.74478058 24.46534635 -24.66221473 O 21.81993747 21.21144448 -24.08358801 C 21.88590034 17.62254852 -19.79598799 H 21.98030071 18.97663950 -22.20745443 H 22.31309213 16.94280540 -19.04120320 C 22.31508682 20.22926188 -18.46812280 C 22.35928222 19.55066507 -21.34925711 H 22.47718146 21.89311957 -19.87717168 H 22.67919861 20.82469627 -17.61661947 O 22.77106163 22.62102953 -22.25116745 C 22.96275853 18.60860072 -20.28455027 H 23.14568333 20.22699491 -21.71049110 C 23.48309620 19.44086454 -19.09431785 H 23.79634490 18.05695863 -20.74529401 H 23.93414113 18.77318714 -18.34279859 H 24.26448749 20.13736532 -19.43772508 36 Lattice="44.85403944 0.0 0.0 0.0 44.85403944 0.0 0.0 0.0 44.85403944" Properties=species:S:1:pos:R:3 dft_energy_ryd=-333.71035782 molecule_idx=2200 crystal_idx=1903 pbc="F F F" H 20.41564574 17.90865133 -22.37271422 O 20.91083433 17.33465622 -19.85701059 H 20.93974233 20.24781767 -23.40406279 H 21.12583514 16.77325832 -19.09160206 H 21.32496356 15.84971266 -21.28862362 H 21.31055116 23.10064854 -25.23853330 H 21.52057017 19.68862378 -21.00493348 C 21.49054105 17.83599804 -22.13736906 H 21.62986982 26.52156752 -22.70201265 C 21.67433285 16.85488447 -20.98813292 O 21.73021178 27.84996913 -20.41985868 H 21.98579879 17.41128744 -23.02710206 N 21.98507578 22.34079393 -25.10487533 C 21.98651891 20.12815980 -23.07769557 C 22.06241512 19.22726970 -21.84108860 H 21.97682517 28.56634631 -19.80879757 H 22.38679709 25.53280153 -21.43249104 H 22.49871990 25.07955519 -24.57975950 N 22.56553068 22.47153086 -23.82971457 H 22.50018744 19.64126413 -23.92527934 C 22.55628077 26.37058032 -22.12291375 C 22.58327742 21.48016109 -22.86607237 H 22.74716616 16.78701161 -20.72697772 H 22.71761525 22.43602780 -25.81494650 C 22.84215015 27.62843309 -21.31651715 H 22.96879912 28.49368976 -21.99617122 H 23.11072442 19.14083976 -21.51679018 C 23.21045007 23.56166982 -23.26892249 N 23.20206320 21.93588185 -21.78962511 C 23.40822933 24.85392640 -23.99500363 N 23.59455727 23.25307006 -22.04370443 C 23.72048273 26.03185971 -23.05994746 H 23.78168481 27.49925595 -20.74829531 H 23.97149023 26.90715734 -23.68025885 H 24.22350016 24.73815821 -24.73098477 H 24.60873859 25.78565693 -22.45938841 21 Lattice="28.56605724 0.0 0.0 0.0 28.56605724 0.0 0.0 0.0 28.56605724" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.3903335 molecule_idx=2201 crystal_idx=1904 pbc="F F F" H 12.51564691 13.71298054 -15.33547836 O 13.03923406 11.61448198 -14.36844988 H 13.25316093 15.33013778 -15.54877201 C 13.45231163 14.28045764 -15.29419951 N 13.62112057 11.86357320 -13.28341684 H 13.67168024 17.06514982 -14.24514499 O 13.83677443 11.01978205 -12.39163947 H 14.00220522 13.57201219 -17.26269558 N 13.95458895 14.27064755 -13.91464149 C 14.07594915 13.19129323 -13.03516498 C 14.47183347 13.68263560 -16.27018133 C 14.51605070 15.33873329 -13.26369251 C 14.63419777 16.70185480 -13.85400288 H 14.76321911 12.68396539 -15.92189355 C 14.68810911 13.68132419 -11.88959871 H 14.97917496 17.38279767 -13.06838295 H 14.92894162 13.12208414 -10.99204408 N 14.95465043 15.00902778 -12.03557431 H 15.36457855 16.70839079 -14.67672653 H 15.51458458 15.22204336 -16.92781075 O 15.68015304 14.46479239 -16.33865471 21 Lattice="28.56605724 0.0 0.0 0.0 28.56605724 0.0 0.0 0.0 28.56605724" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.3903335 molecule_idx=2202 crystal_idx=1904 pbc="F F F" H 12.51564691 14.85065426 -15.33547836 O 13.03923406 16.94915282 -14.36844988 H 13.25316093 13.23349702 -15.54877201 C 13.45231163 14.28317716 -15.29419951 N 13.62112057 16.70006160 -13.28341684 H 13.67168024 11.49848498 -14.24514499 O 13.83677443 17.54385275 -12.39163947 H 14.00220522 14.99162261 -17.26269558 N 13.95458895 14.29298725 -13.91464149 C 14.07594915 15.37234157 -13.03516498 C 14.47183347 14.88099920 -16.27018133 C 14.51605070 13.22490151 -13.26369251 C 14.63419777 11.86178000 -13.85400288 H 14.76321911 15.87966941 -15.92189355 C 14.68810911 14.88231061 -11.88959871 H 14.97917496 11.18083713 -13.06838295 H 14.92894162 15.44155066 -10.99204408 N 14.95465043 13.55460702 -12.03557431 H 15.36457855 11.85524401 -14.67672653 H 15.51458458 13.34159144 -16.92781075 O 15.68015304 14.09884241 -16.33865471 28 Lattice="45.73960272 0.0 0.0 0.0 45.73960272 0.0 0.0 0.0 45.73960272" Properties=species:S:1:pos:R:3 dft_energy_ryd=-777.32362946 molecule_idx=2203 crystal_idx=1905 pbc="T T T" H 18.37738966 22.01921254 28.94462921 C 19.45748644 22.05202397 28.87357119 S 20.02150350 23.87584901 26.77047066 O 20.15129381 21.28858980 29.79120205 S 20.97642061 23.27721645 23.97046180 C 20.33475782 22.71664771 28.06050719 C 21.33920937 23.42244675 25.69129261 C 21.49441496 21.44939573 29.51610672 C 21.65584844 22.32468348 28.47733161 S 22.10347398 23.65717553 20.86757584 C 22.67054392 23.07193363 23.50881105 H 22.18116278 20.89318482 30.14232647 C 22.58627288 23.05449670 26.08821083 H 23.09198190 22.85450363 15.43022688 S 23.07709828 24.68092028 18.19515749 C 23.13771064 23.24046766 22.23937068 S 23.68402575 22.48430236 24.83258838 S 23.13532134 22.95506024 27.75966554 C 23.44904605 24.08307419 19.81345944 C 23.92070086 22.91433440 16.12397943 C 24.12529003 23.57969534 17.30136778 S 24.81216952 22.90011863 21.78002034 C 24.69573574 23.73739396 20.23545967 O 25.04463550 22.18264815 15.79562034 C 25.44618322 23.22328243 17.74826325 C 25.95666841 22.36280241 16.81636499 S 26.14994821 23.84040414 19.24138320 H 26.89419255 21.82862233 16.72296525 47 Lattice="42.64357104 0.0 0.0 0.0 42.64357104 0.0 0.0 0.0 42.64357104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-546.49856483 molecule_idx=2204 crystal_idx=1906 pbc="F F F" H 17.10371412 20.69023039 -21.32194833 H 17.37381356 19.12420461 -20.50711656 H 17.68908354 21.81735204 -19.21480967 C 17.84409492 19.90248885 -21.11981904 H 18.07573104 20.26754186 -18.41355479 H 18.15020665 19.43942132 -22.06174290 C 18.48737322 21.08778205 -19.01665186 H 18.80461103 21.49821732 -23.09825911 C 19.00980709 20.53294069 -20.35647467 H 19.25637405 22.62321140 -20.99434340 H 19.27920433 21.57366328 -18.43379366 O 19.63253116 17.62799330 -21.28195762 H 19.66418602 23.09136869 -25.02019449 C 19.76699133 21.66078981 -21.14305640 C 19.81003853 21.37754294 -22.67614022 H 20.11380354 20.33013491 -22.83213081 N 20.13384452 19.59061976 -20.09215213 C 20.42463549 18.39264732 -20.73106093 C 20.59942536 23.12961106 -24.46090797 C 20.79687767 22.29612130 -23.34370412 C 21.17439155 21.70715414 -20.44470140 H 21.24801961 22.54495607 -19.74285852 C 21.32513674 20.35674970 -19.71202612 H 21.43948945 24.66439322 -25.71640693 O 21.49340091 20.53803643 -18.31738642 H 21.90879330 19.72139490 -17.97446919 C 21.60325479 24.03051607 -24.84493445 C 21.95218378 18.17488892 -20.64234838 C 22.01565461 22.39162193 -22.70254996 O 22.22538982 17.32009234 -19.52255089 H 22.32175403 17.74474314 -21.58662070 C 22.35882737 21.68965900 -21.44423748 C 22.49822775 19.59043569 -20.40134460 O 22.64736486 20.27177417 -21.66533276 C 22.80324619 24.18298619 -24.11855248 C 22.97655291 23.34883933 -23.01739676 H 23.17424864 17.45068482 -19.31942294 H 23.53864763 24.93341439 -24.40405330 C 23.68000320 22.41254235 -21.02832899 O 23.68413080 19.53086534 -19.65692087 N 23.97835773 23.33310655 -22.01522781 H 24.01924824 20.46279408 -19.54989964 O 24.38419379 22.17284543 -20.03373188 H 24.86395711 25.24313229 -22.02271104 C 25.15745350 24.18285790 -22.00877014 H 25.72052135 23.96748469 -21.09350845 H 25.78460740 23.97155211 -22.88729331 49 Lattice="42.8853096 0.0 0.0 0.0 42.8853096 0.0 0.0 0.0 42.8853096" Properties=species:S:1:pos:R:3 dft_energy_ryd=-494.62619447 molecule_idx=2205 crystal_idx=1907 pbc="F F F" H 11.51640028 21.53850275 23.25402337 H 11.67791232 19.32557565 22.11371167 C 12.49186441 21.08794992 23.06754831 C 12.58244036 19.84694465 22.42890701 H 13.58715395 22.73544470 23.94254198 C 13.65698210 21.75987455 23.45723610 C 13.83942340 19.27649395 22.18916666 H 13.91275178 18.31011429 21.68968104 C 14.91783627 21.19576627 23.22151900 C 14.99832018 19.94667206 22.58617864 H 15.94335004 22.83740808 24.17988247 H 15.98004769 19.51264643 22.38885539 C 16.17745868 21.92631346 23.59907433 H 16.84799242 21.29101151 24.20261648 O 16.85925050 22.30479807 22.37053657 H 17.84858525 23.86364637 23.33907091 C 18.02901849 23.06467644 22.59933896 H 18.31295024 23.47214427 21.61826257 H 18.90693708 20.71369386 21.80922658 O 19.11748536 22.30429398 23.15588922 C 19.68294109 21.36706728 22.23471594 O 20.29564710 21.99785039 21.10255741 H 20.42383539 20.80162257 22.81869337 H 21.23954011 23.40211319 22.32932785 C 21.44016042 22.78763823 21.44014135 H 21.64059571 23.40238960 20.55130530 H 22.45584582 20.80208556 20.06098412 O 22.58452035 21.99767873 21.77757683 C 23.19680106 21.36703607 20.64506190 O 23.76196580 22.30437965 19.72365587 H 23.97297932 20.71382231 21.07026605 H 24.56684868 23.47216571 21.26165103 C 24.85036284 23.06482130 20.28048260 H 25.03092698 23.86392454 19.54104129 O 26.02065892 22.30516097 20.50918635 H 26.03197319 21.29094023 18.67760023 C 26.70230957 21.92654761 19.28081320 H 26.89890690 19.51266255 20.49049026 H 26.93645470 22.83749733 18.69982041 C 27.88115697 19.94666645 20.29277382 C 27.96208188 21.19581651 19.65830296 H 28.96769238 18.30995907 21.19024844 C 29.04020439 19.27658620 20.69048699 C 29.22302996 21.75979730 19.42297924 H 29.29274386 22.73539134 18.93741765 C 30.29719946 19.84655755 20.45052612 C 30.38799986 21.08779525 19.81183929 H 31.20178519 19.32538227 20.76609785 H 31.36333811 21.53819398 19.62581725 13 Lattice="22.12230636 0.0 0.0 0.0 22.12230636 0.0 0.0 0.0 22.12230636" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.46045964 molecule_idx=2206 crystal_idx=1908 pbc="F F F" N 9.42506883 9.86872157 -11.74669395 O 9.54370169 9.22465668 -10.59552641 O 9.68706101 11.45529351 -13.91127772 C 10.34840964 10.81057000 -11.78600638 N 10.43868789 11.68100894 -12.96034596 N 10.76491408 9.90859585 -9.80081609 O 11.07306067 9.48273511 -8.70585658 O 11.28835952 12.58943296 -12.88874565 C 11.17581041 10.87405945 -10.62828555 H 11.95556716 12.82878603 -10.32018707 C 12.29237313 11.78726693 -10.24739209 H 12.61916105 11.56773246 -9.22367783 H 13.13962255 11.67293820 -10.93698642 16 Lattice="26.32420728 0.0 0.0 0.0 26.32420728 0.0 0.0 0.0 26.32420728" Properties=species:S:1:pos:R:3 dft_energy_ryd=-248.61260204 molecule_idx=2207 crystal_idx=1909 pbc="F F F" H 11.14997892 14.93264726 -13.63046884 O 11.88000424 12.15023934 -13.43117200 H 12.02606731 16.21324979 -14.53750420 C 12.03050556 15.15631083 -14.24683922 N 13.19369712 9.95676984 -12.26236818 C 13.02552681 12.27723017 -12.96250427 H 11.95957603 14.52186739 -15.14008949 H 12.17498096 10.08517197 -12.21439788 H 13.36812620 9.40419424 -13.10956039 N 13.75585807 11.23770558 -12.45488072 C 13.27812916 14.84284998 -13.49440561 C 13.71704305 13.60065552 -12.92448478 H 14.59934097 11.43495900 -11.91940870 N 14.20048972 15.75542035 -13.24939503 N 14.88972213 13.77897351 -12.34129807 O 15.20231740 15.10311890 -12.53258623 16 Lattice="26.32420728 0.0 0.0 0.0 26.32420728 0.0 0.0 0.0 26.32420728" Properties=species:S:1:pos:R:3 dft_energy_ryd=-248.61260204 molecule_idx=2208 crystal_idx=1909 pbc="F F F" O 10.72431358 11.57883359 -13.24241465 N 11.18343090 12.85455538 -13.46470544 N 11.75339499 10.74516047 -12.80772937 H 11.74487950 15.13178155 -13.97040524 C 12.47308272 12.82562433 -13.17653631 C 12.83523467 11.50071112 -12.75945935 N 12.75792877 15.11626222 -13.86748330 H 14.12106977 16.36467809 -13.18290855 H 13.89944666 16.44190489 -14.80573367 H 14.53020455 11.52456449 -11.46249816 C 13.35835338 14.02144930 -13.30842003 N 13.39754505 16.37431800 -13.91297013 C 14.15908649 10.96629910 -12.33190953 H 14.06911522 9.90235584 -12.08380532 O 14.54696606 13.99986923 -12.94136107 H 14.89731135 11.10299609 -13.13302346 14 Lattice="20.687962680000002 0.0 0.0 0.0 20.687962680000002 0.0 0.0 0.0 20.687962680000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-192.4603031 molecule_idx=2209 crystal_idx=1910 pbc="F F F" H 8.71524992 11.71639349 -11.46585153 O 9.17759772 9.68723078 -12.83313474 N 9.34232143 11.07370130 -10.99051306 H 9.82486843 9.96267749 -8.50233812 C 9.69617324 9.98473693 -11.75312102 H 9.60024205 12.26524918 -9.29220655 C 10.19242482 11.57343597 -9.90493677 C 10.67371448 10.39224474 -9.05789461 N 10.71797061 9.18362453 -11.18892725 H 11.43480560 10.69776067 -8.33073563 H 11.00913254 8.39152395 -11.76186427 H 11.05733478 12.13118857 -10.30598233 C 11.25594720 9.27076865 -9.90622928 O 12.10553891 8.47278547 -9.50958661 32 Lattice="34.74404388 0.0 0.0 0.0 34.74404388 0.0 0.0 0.0 34.74404388" Properties=species:S:1:pos:R:3 dft_energy_ryd=-382.80004497 molecule_idx=2210 crystal_idx=1911 pbc="F F F" H 14.96755615 17.46194349 -18.89247392 H 15.33576058 18.86088985 -19.93607872 H 15.27270153 15.49754719 -17.83123454 H 15.53172034 17.19585274 -20.56375001 C 15.63632493 17.83685263 -19.67864824 H 15.96011127 15.03012742 -16.25002701 H 15.85003004 17.65439474 -16.64795136 H 16.26937678 17.46459132 -14.20188112 C 16.18508017 15.17080630 -17.31724238 H 16.49753419 14.20619351 -17.74132716 C 16.92303456 17.61027269 -16.91160560 C 17.09339091 17.82416863 -19.20600584 C 17.31082582 17.20331126 -14.43327230 H 17.37738383 16.12204880 -14.59541816 O 17.23118901 18.53585335 -17.95902825 C 17.29126208 16.21210440 -17.50149226 H 17.79108451 19.48402017 -20.38034677 N 17.45769883 19.41726853 -15.30621813 O 17.51930657 16.47441342 -18.90639254 H 17.93928410 17.47661298 -13.57740100 C 17.74938563 18.01133125 -15.66813015 C 18.05419927 18.43225729 -20.21081871 H 17.98969096 17.88916452 -21.16244437 N 18.01811535 20.32313508 -15.94581873 H 18.42011841 15.09854618 -16.00130509 N 18.44728073 21.27517609 -16.41944317 C 18.60242414 15.66613343 -16.92526442 H 19.07738269 18.37036195 -19.82164615 H 19.06182580 14.99758009 -17.66288364 C 19.25957983 17.79996111 -15.94926759 O 19.60849914 16.68035975 -16.66150998 O 20.12792874 18.57380665 -15.59075964 31 Lattice="30.512296080000002 0.0 0.0 0.0 30.512296080000002 0.0 0.0 0.0 30.512296080000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-260.24991049 molecule_idx=2211 crystal_idx=1912 pbc="F F F" H 12.83883941 14.64557862 -14.85862727 H 12.81608096 16.68708505 -16.88173250 H 13.10641203 14.30699963 -13.11325842 H 13.18608436 12.99327614 -14.32098738 O 13.41980629 15.92475364 -16.93984949 C 13.41412807 14.05230495 -14.13872503 H 13.47829631 16.65094432 -14.56225367 C 14.54285862 16.70972936 -14.84525579 C 14.67773104 16.31850606 -16.35178906 H 14.48277381 18.66996395 -15.07094787 C 14.92191222 14.27335271 -14.33250615 H 14.86599544 14.33156899 -18.31101401 H 15.09881051 17.18410063 -16.89827711 O 15.03802497 18.04421211 -14.57247911 H 15.19966570 15.91701149 -12.93572283 O 15.22026634 13.99619234 -15.74358526 H 15.35914611 12.23414633 -13.79428592 C 15.36970519 15.72428831 -14.00491348 H 15.49781120 13.37567282 -12.43074749 C 15.69331904 13.23951780 -13.50492864 C 15.68342416 15.15174590 -16.48808011 C 15.83209781 14.68044636 -17.92683856 H 16.19382003 15.50610854 -18.55577679 H 16.55754892 13.85594845 -17.96607827 H 16.77333090 13.30522527 -13.68386892 C 16.85504934 15.91632335 -14.37268030 C 17.02382147 15.63371366 -15.89113866 H 17.15484014 16.94169032 -14.12786925 H 17.35074495 16.53773046 -16.42773007 H 17.47761875 15.24269071 -13.77159624 H 17.77015633 14.84929207 -16.07657666 21 Lattice="30.01294296 0.0 0.0 0.0 30.01294296 0.0 0.0 0.0 30.01294296" Properties=species:S:1:pos:R:3 dft_energy_ryd=-312.28285414 molecule_idx=2212 crystal_idx=1913 pbc="F F F" O 11.51190463 15.43247117 -13.42695029 O 12.07545428 13.20319563 -13.56321685 H 12.06068929 16.61702253 -13.71949727 C 12.27402969 14.42898139 -13.71067488 O 12.56927883 17.60251446 -13.97715993 C 13.60761614 14.80133132 -14.30972753 C 13.76719426 17.42773198 -14.48088933 C 14.20176179 16.00207816 -14.61803319 H 14.28279279 12.83199087 -14.52837735 O 14.56581629 18.30597396 -14.84707615 N 14.51661264 13.81916837 -14.66438698 N 15.44765230 15.69827888 -15.14664516 C 15.64310741 14.36361359 -15.17220546 H 16.08212758 16.43642508 -15.45677264 H 16.56037592 12.68888177 -16.07181369 C 16.86918774 13.64070205 -15.61486461 H 17.18990159 14.67205791 -17.51647732 H 17.45638967 13.37546046 -14.71951095 C 17.73348606 14.45679402 -16.58700801 H 18.05269466 15.40820874 -16.13746674 H 18.64107977 13.89627113 -16.84039901 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2213 crystal_idx=1913 pbc="F F F" H 4.56620989 4.36046070 -4.81328464 O 4.74839046 5.30510037 -4.96231151 H 5.68539966 5.33443894 -5.22440387 21 Lattice="30.50409348 0.0 0.0 0.0 30.50409348 0.0 0.0 0.0 30.50409348" Properties=species:S:1:pos:R:3 dft_energy_ryd=-266.37030879 molecule_idx=2214 crystal_idx=1914 pbc="F F F" H 11.81698169 13.95666255 -15.46912772 H 12.11218400 15.63657249 -13.66273647 C 12.79410547 14.40772192 -15.29621187 C 12.96989985 15.36003005 -14.27862103 N 13.65771334 13.07530007 -17.12936511 C 13.86001636 14.00441220 -16.14076332 C 14.23319579 15.94102538 -14.07027771 H 14.29726760 17.43873351 -12.39212332 C 14.81844164 16.91078744 -13.18856955 S 14.88639261 12.66095992 -18.06801428 C 15.16279748 14.60122504 -15.94292552 C 15.29316968 15.52537158 -14.93635651 C 16.17526149 17.07378636 -13.51420668 N 16.27758654 13.38950508 -17.75769304 C 16.33619539 14.30128999 -16.73429057 C 16.50517492 16.21378079 -14.61501509 H 16.86416550 17.74666407 -13.00672008 C 17.54864503 14.97125783 -16.42951675 C 17.63822515 15.91431331 -15.39226953 H 18.42265410 14.73062535 -17.03486645 H 18.59543535 16.40548401 -15.20583819 26 Lattice="33.2835048 0.0 0.0 0.0 33.2835048 0.0 0.0 0.0 33.2835048" Properties=species:S:1:pos:R:3 dft_energy_ryd=-254.39608435 molecule_idx=2215 crystal_idx=1915 pbc="F F F" O 12.68809579 15.86661532 -17.83704904 H 13.11040145 17.80317130 -17.34285722 C 13.45089939 16.74000896 -17.41263880 H 14.06726689 13.88638941 -17.66357895 C 14.83176876 16.53669065 -16.96410433 C 15.14818312 13.97824267 -17.43237226 H 15.21087752 19.73797709 -17.08504333 C 15.62393834 15.31230685 -17.02508771 C 15.67280205 17.60280650 -16.57983192 O 15.91314919 13.00852311 -17.51867941 C 15.93707993 18.97004674 -16.82135206 H 16.21041600 16.23157967 -14.25589634 H 16.94364857 17.87119150 -14.16092011 C 16.96494035 16.99618449 -16.16941946 C 16.97350837 15.62098905 -16.72995439 C 17.02985611 16.87212984 -14.60770978 C 17.34279441 19.17685239 -16.82673487 H 17.81378294 20.13169973 -17.05820403 H 17.99294558 16.42128665 -14.33445662 C 18.01893400 17.94865632 -16.60946378 C 18.24378652 15.07372275 -16.94057521 H 18.37318795 14.02979197 -17.22366083 C 19.26421835 17.37488435 -16.85065129 C 19.35142320 15.95539614 -16.93238690 H 20.13983812 17.97221899 -17.10906034 H 20.33057817 15.52895868 -17.15663223 13 Lattice="22.116591 0.0 0.0 0.0 22.116591 0.0 0.0 0.0 22.116591" Properties=species:S:1:pos:R:3 dft_energy_ryd=-177.73044048 molecule_idx=2216 crystal_idx=1916 pbc="F F F" H 9.72641585 13.09621524 -13.08380585 H 9.86508292 13.86209355 -10.64183046 N 10.13438373 12.55497127 -12.32764153 C 10.23444190 12.91076497 -11.01044447 N 10.66512397 11.35153825 -12.60852410 C 10.87471712 11.85500286 -10.38546318 H 11.14457784 11.79749632 -9.33607773 C 11.12635927 10.90938101 -11.41982529 H 11.53902782 9.54477150 -9.26088378 C 11.80901061 9.58093828 -11.33760796 N 12.02713676 9.13414453 -10.04861442 O 12.18578538 8.94055681 -12.32483484 H 12.40089897 8.19508767 -9.94740866 26 Lattice="32.69217672 0.0 0.0 0.0 32.69217672 0.0 0.0 0.0 32.69217672" Properties=species:S:1:pos:R:3 dft_energy_ryd=-351.83382696 molecule_idx=2217 crystal_idx=1917 pbc="F F F" N 14.11851116 19.59663808 -16.77844917 H 14.48222154 21.11340954 -15.28668986 H 14.62153697 17.73470064 -17.80046827 C 14.72672524 20.18162913 -15.78688839 C 14.86748403 18.43811082 -17.01162896 H 15.04571297 15.79780835 -16.13193866 H 15.00121102 13.64057081 -15.54293275 O 15.54452565 14.60879665 -18.46804712 H 15.56859584 14.44909589 -19.42655882 O 15.63861032 14.12898119 -14.99215316 O 15.84034500 19.51261354 -15.32274340 C 15.90953673 18.38528142 -16.13293166 C 15.93846650 15.33826976 -15.68700086 H 16.33361838 16.65836036 -13.88527503 C 16.74990329 16.31935103 -14.83922621 H 16.96936258 13.31497565 -17.62558858 C 16.86826189 14.36984839 -17.93889905 C 17.02215140 17.42635534 -15.89287469 C 17.08690887 15.24375592 -16.72877906 O 17.24780330 16.64172550 -17.11747022 H 17.64554595 14.58689766 -18.68897973 H 17.94400641 17.96332826 -15.61803178 O 18.00724570 15.64155903 -14.60176936 C 18.26956395 14.87316203 -15.82245230 H 18.28739989 13.79999484 -15.57522786 H 19.22615751 15.19619232 -16.25840711 13 Lattice="22.29932376 0.0 0.0 0.0 22.29932376 0.0 0.0 0.0 22.29932376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-205.68509799 molecule_idx=2218 crystal_idx=1918 pbc="F F F" H 8.72235241 12.72286254 -10.25865770 N 9.37500815 11.95205521 -10.14426125 H 9.08236323 11.12486786 -9.63186930 S 11.08728665 13.40799923 -11.53240104 C 10.60860528 12.04994110 -10.69132891 H 11.02236922 10.12142324 -9.77397471 O 11.75526582 8.78251163 -11.70667083 C 11.49207048 10.84010501 -10.45803446 C 11.88665729 10.01290550 -11.71012354 H 12.42882585 11.19572456 -10.00492056 N 12.44086945 10.72806933 -12.72347921 H 12.65882153 10.23721383 -13.58523552 H 12.36641499 11.75123139 -12.70595340 14 Lattice="24.510638880000002 0.0 0.0 0.0 24.510638880000002 0.0 0.0 0.0 24.510638880000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-141.77964665 molecule_idx=2219 crystal_idx=1919 pbc="F F F" H 10.20432077 10.79426362 -13.30841387 O 10.92129676 12.96204944 -12.30896756 H 11.27772113 10.95426279 -14.72095962 C 11.19739287 10.54480551 -13.69900870 H 11.30889520 9.45306679 -13.73882418 H 12.03874073 14.48168775 -10.84010920 C 12.00312893 12.35559127 -12.23026838 N 12.19700848 11.09428215 -12.78756831 C 13.07534466 14.12281761 -10.84092540 N 13.10779540 12.85557194 -11.55946316 H 13.15379372 10.77960576 -12.92135813 H 13.41103237 13.99048045 -9.80105158 H 13.71212479 14.88074571 -11.32523570 H 13.92129909 12.26066404 -11.44774113 29 Lattice="35.60224752 0.0 0.0 0.0 35.60224752 0.0 0.0 0.0 35.60224752" Properties=species:S:1:pos:R:3 dft_energy_ryd=-697.66308587 molecule_idx=2220 crystal_idx=1920 pbc="F F F" S 14.21487673 19.66695490 -15.31064292 S 14.57523499 19.92718216 -17.34157395 S 15.44527237 18.07409543 -14.79479807 H 15.45800659 19.15902776 -20.18888615 H 16.05757771 19.71071617 -21.77479984 C 16.31733458 19.13888136 -20.87306353 S 16.48957248 20.68711418 -17.45036613 H 16.49812720 18.09461035 -21.16537427 H 17.18557615 15.81557229 -14.97554740 H 17.33246184 20.78434940 -19.89753721 S 17.36805870 18.82713156 -14.89744284 C 17.51731561 19.23213454 -17.67190316 C 17.55498213 19.75050653 -20.18793156 C 17.90957025 18.43355262 -16.55770371 C 17.97987863 18.95407317 -18.97403455 H 17.99660093 14.70784962 -16.11307931 C 18.14935622 15.36401542 -15.24701174 H 18.39491631 19.78620561 -20.89967969 H 18.49605186 14.75576568 -14.40035034 C 18.78282923 17.33451995 -16.72863924 C 18.85353287 17.85091548 -19.13556119 O 19.13885042 14.43000443 -18.36561510 C 19.19130340 16.45308311 -15.56434549 C 19.24208244 17.06109545 -18.03492842 H 19.34584283 17.07785042 -14.67453737 S 19.39901582 17.41383780 -20.74917987 H 20.15976769 15.98089226 -15.78828646 S 20.16842971 15.50623509 -18.27947497 S 20.96548353 16.20973648 -20.14561467 14 Lattice="22.76052156 0.0 0.0 0.0 22.76052156 0.0 0.0 0.0 22.76052156" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.29445847 molecule_idx=2221 crystal_idx=1921 pbc="F F F" H 9.22638046 9.51835938 -12.77587430 O 9.93527216 9.10040751 -12.24531718 H 9.86316347 13.78427667 -11.71144014 N 10.39251464 11.35215041 -12.07340818 C 10.73523838 10.11064231 -11.77838814 N 10.84016071 13.62372886 -11.97768697 N 11.18656649 12.32013106 -11.60276199 H 11.48034012 14.22097492 -11.42999834 C 11.88347125 9.77273483 -11.01624780 H 12.10189443 8.72634336 -10.80971922 C 12.37604167 12.17168860 -10.84325091 C 12.68177044 10.79049600 -10.56259471 O 13.01197995 13.19222523 -10.49466649 H 13.57389652 10.60453153 -9.96733621 22 Lattice="32.67974052 0.0 0.0 0.0 32.67974052 0.0 0.0 0.0 32.67974052" Properties=species:S:1:pos:R:3 dft_energy_ryd=-270.78325306 molecule_idx=2222 crystal_idx=1922 pbc="F F F" H 12.96677065 13.62221107 -16.31422956 N 13.85317953 14.11185746 -16.32707078 H 13.94484393 15.13747363 -16.32736237 H 14.02838517 18.44909912 -15.44026176 H 14.05787469 18.50965816 -17.20846739 C 14.68066803 18.62004365 -16.30863638 C 14.97393556 13.35710906 -16.32478557 S 14.99709766 11.68553738 -16.30964038 H 15.07146408 19.64416227 -16.26945490 N 15.44801926 16.30798364 -16.32840814 C 15.79862390 17.61603873 -16.32522759 N 16.18492228 14.05681556 -16.33800801 C 16.46282252 15.41712728 -16.34234223 H 17.00614321 13.45394939 -16.34168072 C 17.13703505 18.00487333 -16.34030488 H 17.40947386 19.05926447 -16.33811850 N 17.78948290 15.69832719 -16.36124416 C 18.12050509 16.99894856 -16.36117706 C 19.58531278 17.33816705 -16.37375342 H 19.80129996 18.10365081 -17.13235484 H 19.88570796 17.75145998 -15.39863900 H 20.17969090 16.43950119 -16.57209137 15 Lattice="24.6866508 0.0 0.0 0.0 24.6866508 0.0 0.0 0.0 24.6866508" Properties=species:S:1:pos:R:3 dft_energy_ryd=-207.1182809 molecule_idx=2223 crystal_idx=1923 pbc="F F F" H 10.45430556 12.92014145 -9.87947200 H 10.88711814 10.60364759 -10.25528909 N 11.05973751 12.65176639 -10.65115291 O 11.28203567 14.89350116 -11.09138161 C 11.33977509 11.34486399 -10.91285702 C 11.58476632 13.74211744 -11.42269450 C 12.15670712 11.01984948 -11.95502744 H 12.40526713 9.98617290 -12.18280499 N 12.39386393 13.40490472 -12.48636421 C 12.66717550 12.12389546 -12.72678222 H 13.18214903 13.43002749 -14.91799540 N 13.49885869 11.84828564 -13.77874168 H 13.63708046 10.88879146 -14.07543491 N 13.97931480 12.83125525 -14.66645493 H 14.60590126 13.44483578 -14.13160326 17 Lattice="20.841271919999997 0.0 0.0 0.0 20.841271919999997 0.0 0.0 0.0 20.841271919999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-121.88541653 molecule_idx=2224 crystal_idx=1924 pbc="F F F" H 8.77941872 10.44804540 -12.36762131 H 8.77855676 11.51492033 -10.09249307 O 9.22072952 8.14881038 -11.37644602 C 9.70018187 10.48659704 -11.77122771 H 9.59024565 12.59326204 -11.23982585 C 9.67542090 11.62485650 -10.72500679 C 9.92592438 9.12630375 -11.12399756 H 10.13855405 10.09528200 -8.48034749 H 10.55035515 10.66482289 -12.45451958 H 10.90161238 12.39983381 -9.10189364 C 10.92738502 11.58172848 -9.83736418 C 11.02582024 10.22710400 -9.12150386 H 11.08654558 8.08092253 -9.65168966 C 11.08560488 9.06453826 -10.13909390 H 11.82561296 11.73105203 -10.46267170 H 11.90656611 10.18874033 -8.46378788 H 12.01698964 9.15870405 -10.72603344 22 Lattice="28.05813108 0.0 0.0 0.0 28.05813108 0.0 0.0 0.0 28.05813108" Properties=species:S:1:pos:R:3 dft_energy_ryd=-242.41594849 molecule_idx=2225 crystal_idx=1925 pbc="F F F" H 12.10510782 13.06099603 -12.39111005 O 12.10396831 13.58761039 -14.39788333 N 12.54122045 14.79062909 -15.02878399 C 12.80398503 13.47038406 -13.12995766 H 13.13360796 15.49656465 -12.05501080 C 13.29107351 15.47051349 -14.22532794 H 13.60829703 17.03213858 -15.65327701 C 13.48148006 14.83827266 -12.86507107 H 13.52493639 11.90374949 -15.91329630 H 13.52289100 17.57591859 -13.94577052 C 13.88141733 16.78190075 -14.62131872 C 14.21271107 12.79128164 -13.16341733 H 14.31030866 11.84801583 -12.60668488 C 14.55396856 11.72276543 -15.56569396 H 14.58847933 10.70199391 -15.15221550 C 14.84322093 14.10214355 -12.63014461 C 14.89582311 12.72052249 -14.51092320 H 14.97708962 16.73667233 -14.53007713 H 15.24900293 11.80200843 -16.41064874 H 15.22429792 14.14046005 -11.60243469 N 15.82597826 13.60088814 -14.68249931 O 15.93407121 14.43750688 -13.53138980 29 Lattice="42.76560456 0.0 0.0 0.0 42.76560456 0.0 0.0 0.0 42.76560456" Properties=species:S:1:pos:R:3 dft_energy_ryd=-316.21987406 molecule_idx=2226 crystal_idx=1926 pbc="F F F" S 18.96896833 23.82977443 -21.71526783 H 19.26898133 18.50150480 -26.03804810 H 19.46085141 22.33219292 -23.86543507 H 20.11511535 22.53632034 -19.20560855 C 20.13559872 22.65981983 -21.96579098 N 20.17987744 22.01158497 -23.21950944 C 20.28387663 18.69964119 -26.40918694 H 20.21968990 19.39798159 -27.25389144 H 20.71198240 17.75434576 -26.77068851 O 20.51699223 20.47896808 -24.81549327 C 20.92506220 20.90642497 -23.58436681 C 21.07346888 22.77695784 -19.69671251 H 21.12953068 23.87593310 -19.73543955 N 21.05043414 22.25980323 -21.06234851 C 21.15982501 19.25266897 -25.30066949 H 21.27279153 22.38733596 -16.98745093 H 21.25524933 18.55585478 -24.45774057 H 21.67542549 21.49238450 -21.33647365 O 21.81245979 20.37604571 -22.90543318 H 22.19656829 21.09637967 -18.92226337 C 22.22558426 22.68678253 -17.45389499 H 22.24167842 23.78831193 -17.44392672 C 22.24431278 22.19793881 -18.90676390 H 22.16886086 19.51211643 -25.65415557 H 23.19588729 22.48475163 -19.38447180 H 23.35852419 22.49590722 -15.59234175 C 23.39853850 22.14262295 -16.63213102 H 23.38723478 21.04259427 -16.61652026 H 24.36036976 22.46079146 -17.06171524 15 Lattice="24.76010376 0.0 0.0 0.0 24.76010376 0.0 0.0 0.0 24.76010376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-344.94860379 molecule_idx=2227 crystal_idx=1927 pbc="F F F" O 9.82370184 11.26527934 -10.16095940 N 10.77075980 12.01686560 -10.40933062 N 11.06093493 11.01061421 -12.60197810 O 11.22087053 12.90016019 -9.63245962 C 11.44446080 11.91456010 -11.67607615 H 11.83229871 10.64284294 -14.46503930 N 11.89264871 11.19982988 -13.61522823 C 12.55614225 12.71259158 -12.09672043 C 12.81235899 12.19844474 -13.38271841 H 12.88042113 13.93560613 -10.51407794 N 13.20009245 13.69739092 -11.44960958 N 13.79026686 12.56631747 -14.32570048 O 13.82076987 11.94020664 -15.40847160 H 13.98483019 14.14802989 -11.91228467 O 14.56240963 13.50422707 -14.00231214 21 Lattice="29.40431004 0.0 0.0 0.0 29.40431004 0.0 0.0 0.0 29.40431004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-285.26064696 molecule_idx=2228 crystal_idx=1928 pbc="F F F" H 13.18944576 14.25946292 -12.12007557 N 13.40063961 12.18466146 -14.08524251 H 13.70885578 17.66741777 -12.72965062 C 13.74657166 14.45638764 -13.03520201 H 13.76325037 16.51040083 -11.36824644 N 13.83058505 11.67599802 -15.28809388 C 13.85638251 13.43853452 -14.00886337 C 14.26299299 16.82188801 -12.29429548 C 14.33887764 15.67784473 -13.26650920 C 14.53868694 12.60319190 -15.94206109 N 14.58496061 13.74003312 -15.17198284 H 14.65649963 13.07505397 -18.03213645 C 15.04812673 15.83696993 -14.51612187 C 15.18316267 12.47524305 -17.27418954 H 15.16078910 11.42330681 -17.57986388 N 15.18983424 14.91650258 -15.45892476 H 15.26771045 17.19671464 -12.05094504 N 15.63798229 17.10394054 -14.73229076 H 16.22409945 12.82719732 -17.24020017 N 16.26336986 17.26693545 -15.79818929 N 16.86584997 17.56098832 -16.72558859 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2229 crystal_idx=1928 pbc="F F F" H 4.58322354 4.33173293 -4.89185345 O 5.16406232 4.95755999 -5.35929990 H 5.25271414 5.71070709 -4.74884665 33 Lattice="45.405465840000005 0.0 0.0 0.0 45.405465840000005 0.0 0.0 0.0 45.405465840000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-553.78037494 molecule_idx=2230 crystal_idx=1929 pbc="T T T" H 20.10809432 18.75927168 26.66504956 S 20.57306430 21.57844708 27.32392748 H 20.57019916 19.82649572 28.90325645 H 21.23555067 26.75115104 19.83474028 C 21.12971192 18.85683135 27.05237345 H 21.41391714 17.91473536 27.54541546 H 21.73606576 25.94890728 17.50503454 C 21.21431415 20.02558125 28.03539041 C 21.70465141 21.72611302 25.99025111 O 21.61017019 26.81571209 22.39091645 S 22.05977627 23.36917928 25.45455591 C 21.88766688 25.89514238 19.66490767 C 22.18584659 25.44849292 18.36232899 C 22.37187882 20.71468289 25.37308591 H 22.24327490 20.18570656 28.38285587 S 22.29221601 18.98015774 25.64066980 C 22.17254372 25.76595481 22.12246408 C 22.43964307 25.24608618 20.76605132 C 23.06110504 24.39163145 18.16563295 H 23.30692215 24.06107025 17.15458751 C 22.99813002 22.86283137 24.05411277 S 23.54239528 21.19326039 24.13498637 O 22.63645365 24.98948670 23.19393608 C 23.30202592 24.13037195 20.58998478 C 23.65211704 23.71340868 19.26383070 C 23.20256244 23.71684340 22.99902143 C 23.79901469 23.40718351 21.72186515 C 24.56380175 22.63432199 19.09938620 H 24.83459097 22.31870432 18.09121681 C 24.73234514 22.38772954 21.51415806 C 25.10826796 22.01043529 20.20703100 H 25.21160979 21.90035847 22.36161286 H 25.83822276 21.21186373 20.07758561 15 Lattice="25.65090612 0.0 0.0 0.0 25.65090612 0.0 0.0 0.0 25.65090612" Properties=species:S:1:pos:R:3 dft_energy_ryd=-210.64976347 molecule_idx=2231 crystal_idx=1930 pbc="F F F" H 10.52257724 14.97208509 -11.94540487 H 11.46279903 10.62806913 -10.80735261 H 11.58056950 15.83032529 -13.03876970 N 11.42594457 15.06051995 -12.39721157 N 11.74938154 12.81426740 -11.92984091 C 12.14125474 13.91277768 -12.61214661 N 12.14935929 10.56860410 -11.55000252 C 12.51481092 11.72699617 -12.17747784 H 12.79212639 9.78650197 -11.57915825 N 13.18143093 14.00075325 -13.47034450 N 13.58441628 11.66430359 -13.00249981 C 13.85925987 12.83965661 -13.61250020 N 14.94458190 12.86469587 -14.44415927 H 15.06375425 13.67571665 -15.03979133 H 15.35142750 11.97842128 -14.71703392 22 Lattice="27.699386399999998 0.0 0.0 0.0 27.699386399999998 0.0 0.0 0.0 27.699386399999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-350.45301728 molecule_idx=2232 crystal_idx=1931 pbc="F F F" H 11.14380785 13.20123980 -12.94750797 O 11.80849357 15.05954231 -13.57228436 C 12.08634124 13.66593567 -13.25289028 H 12.17746206 12.53421890 -15.23105370 O 12.58654080 16.59409890 -15.06978931 C 12.63553706 15.47252066 -14.61087770 H 12.91603389 11.60954990 -11.76457698 C 12.79992988 13.05404868 -14.49716498 O 12.88137268 12.44155392 -11.25081980 C 13.19468613 13.49610810 -12.16375574 H 13.32019878 14.41186415 -11.57233968 C 13.55732972 14.31789745 -14.97168069 O 13.79785559 12.16204128 -13.95771306 H 13.85741236 14.34669577 -16.02096541 C 14.41005062 13.12719411 -13.04261829 C 14.78356730 14.29142525 -13.98477158 H 14.87157027 15.24626149 -13.44296171 H 15.25475663 12.66789198 -12.52020913 C 16.12864340 14.06770080 -14.66193495 O 16.27439938 14.87519785 -15.75953015 O 17.00215661 13.31076518 -14.26624811 H 17.17857441 14.71296792 -16.10502645 15 Lattice="23.59618128 0.0 0.0 0.0 23.59618128 0.0 0.0 0.0 23.59618128" Properties=species:S:1:pos:R:3 dft_energy_ryd=-200.37147019 molecule_idx=2233 crystal_idx=1932 pbc="F F F" H 9.36604079 11.11171194 -12.90390774 O 10.03881781 10.49115418 -12.56124462 O 10.01119262 13.22315068 -12.71169661 H 10.13450769 14.18890134 -12.73777531 C 11.11195176 11.23629381 -12.09408528 C 11.14104658 12.63480471 -12.14971284 H 11.33747667 8.85740331 -11.87656769 C 12.20034095 10.53839627 -11.54787767 O 12.18516019 9.16116004 -11.49393030 C 12.24195089 13.34418741 -11.66065585 H 12.24871401 14.43483917 -11.70079713 C 13.30587075 11.24013350 -11.05400040 C 13.31980328 12.63689781 -11.11150247 H 14.13526307 10.67415458 -10.63185650 H 14.17804172 13.18299015 -10.72056834 9 Lattice="17.0357418 0.0 0.0 0.0 17.0357418 0.0 0.0 0.0 17.0357418" Properties=species:S:1:pos:R:3 dft_energy_ryd=-122.2733868 molecule_idx=2234 crystal_idx=1932 pbc="F F F" H 7.10703379 6.73640310 -9.28851995 N 7.30133588 8.80452914 -9.11876336 C 7.74717794 7.54799189 -8.93138554 H 7.83389975 10.79435083 -8.79875495 C 8.14290415 9.75349886 -8.66774352 N 8.90868594 7.19602785 -8.34899728 N 9.33143999 9.54280194 -8.07288304 C 9.65218753 8.24206088 -7.94231458 H 10.60957519 8.01657566 -7.46487797 21 Lattice="31.4461224 0.0 0.0 0.0 31.4461224 0.0 0.0 0.0 31.4461224" Properties=species:S:1:pos:R:3 dft_energy_ryd=-340.03853413 molecule_idx=2235 crystal_idx=1933 pbc="F F F" H 13.57369057 16.00526261 -14.48305186 H 13.65353810 14.80735872 -16.68682094 C 14.52516053 15.52716319 -14.74971456 C 14.61511515 14.90009686 -16.16560797 H 14.92800318 14.42485786 -12.92115039 N 14.80425995 14.37571895 -13.92718929 H 15.12367742 16.66228506 -17.32465214 O 15.14853942 13.55939077 -15.96840744 C 15.29592231 13.29998944 -14.62539800 O 15.53715409 16.55889081 -14.67474193 C 15.65069788 15.79588289 -16.88740261 H 15.97785590 15.03160247 -18.67006190 S 15.93570335 11.91302778 -14.02911017 H 15.73691356 18.76609204 -15.66876059 O 16.47861125 15.14227640 -17.84277093 C 16.51175262 16.30356119 -15.72559122 O 16.37901665 18.66594013 -16.39705474 H 17.22414752 15.51504632 -15.42009952 C 17.25941300 17.59855697 -16.00932283 H 17.85726149 17.87681209 -15.12399287 H 17.93930729 17.42592862 -16.85483913 18 Lattice="24.706284120000003 0.0 0.0 0.0 24.706284120000003 0.0 0.0 0.0 24.706284120000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-238.68887961 molecule_idx=2236 crystal_idx=1934 pbc="F F F" H 9.61074569 13.26508442 -11.77092197 H 9.94717787 12.06511982 -13.86142778 C 10.62333189 13.29715883 -12.20870082 H 10.70049631 14.22339560 -12.79773597 H 10.73644106 11.14854990 -12.53791209 C 10.76317677 12.08413452 -13.12630784 H 11.39091673 14.16151635 -10.37086525 H 11.59873375 12.38524515 -10.49117581 C 11.62397956 13.33503636 -11.05585404 O 11.97046445 12.09730782 -13.93062985 O 12.98754697 13.59444336 -11.47983680 C 13.13192973 11.81081343 -13.23945089 C 13.61721898 12.52361908 -12.08407792 H 13.88787374 10.16843687 -14.50643475 C 14.01109770 10.83867420 -13.66178175 C 14.85226542 12.07302394 -11.67258514 S 15.43212198 10.81344942 -12.69177882 H 15.44252550 12.44303493 -10.84056651 18 Lattice="27.1527228 0.0 0.0 0.0 27.1527228 0.0 0.0 0.0 27.1527228" Properties=species:S:1:pos:R:3 dft_energy_ryd=-217.46044861 molecule_idx=2237 crystal_idx=1935 pbc="F F F" H 11.47668692 11.51147113 -13.86757906 C 12.23363403 12.26585357 -14.08167790 O 12.53051015 12.52222153 -11.73758290 H 12.12794306 12.15746641 -16.22705088 C 12.89776504 12.91650145 -12.99434171 C 12.58320797 12.61439586 -15.34970422 H 12.78024347 12.75228506 -9.73395551 H 13.06574790 14.26309337 -10.68623266 C 13.22008847 13.17528842 -10.64356774 N 13.80880253 13.85106028 -13.14984826 C 13.61872156 13.60643259 -15.60121512 N 14.13325008 14.19223797 -14.42403789 H 14.29897150 12.96592017 -10.69141085 O 14.04566024 13.94367070 -16.72336509 H 14.93249742 15.84205090 -15.42675316 C 15.17816096 15.20846007 -14.56616198 H 15.21986084 15.78356851 -13.63608537 H 16.14948365 14.72925793 -14.76066558 10 Lattice="16.58041812 0.0 0.0 0.0 16.58041812 0.0 0.0 0.0 16.58041812" Properties=species:S:1:pos:R:3 dft_energy_ryd=-59.31894097 molecule_idx=2238 crystal_idx=1936 pbc="F F F" H 6.44106722 8.49015473 -8.36982019 N 6.96991300 7.62392723 -8.50743621 H 7.07245779 7.51225002 -9.52045190 H 8.16291755 7.78277182 -6.79558521 C 8.30240139 7.75753427 -7.88826273 H 8.58277328 9.91163217 -8.07741629 H 8.86240535 6.83664558 -8.11004077 C 9.11459278 8.98284006 -8.33492936 H 9.26680455 8.97139170 -9.42550816 H 10.10266939 9.00885472 -7.84855149 38 Lattice="37.21154472 0.0 0.0 0.0 37.21154472 0.0 0.0 0.0 37.21154472" Properties=species:S:1:pos:R:3 dft_energy_ryd=-503.22771241 molecule_idx=2239 crystal_idx=1937 pbc="F F F" H 15.00760686 18.77227921 -18.55802701 S 15.95189660 18.47488225 -15.65290255 H 15.70306902 16.75468919 -17.30072293 C 16.07980643 18.53645951 -18.48410427 S 16.09711370 18.69185008 -21.29836535 H 16.12171593 16.80314845 -19.79512339 H 16.60376596 19.49728328 -18.38211934 C 16.32723029 17.65905489 -17.24830013 C 16.55300922 17.81481981 -19.75117537 H 17.52464685 19.37752006 -14.12978101 H 17.37796572 17.33007046 -17.20835109 C 17.64044370 18.94506156 -15.13332725 H 17.57075213 19.25296623 -23.07319092 H 17.64794322 17.70754082 -19.73438807 H 17.76768888 20.88716463 -16.11159722 C 17.75038324 18.94564068 -22.03386439 H 18.10252778 20.99100607 -21.39083214 H 18.40213522 19.54608878 -17.09029441 H 18.24108335 18.02784490 -15.03622343 C 18.32743951 19.94305667 -16.06700428 H 18.27565339 17.97978928 -22.05578647 C 18.57182057 20.00266296 -21.29572223 H 18.64889049 19.76820702 -20.22319993 H 19.88646460 16.46615012 -17.27904045 H 19.94112709 16.36942438 -19.93322046 C 20.25353318 17.27083070 -17.91628524 S 20.01127613 20.38223360 -15.51449086 C 20.28657199 17.21665251 -19.34126075 S 20.26242706 20.19926208 -21.95619646 H 20.56757181 18.00108079 -15.34025817 C 20.76697576 18.44600764 -17.40848161 H 20.63888355 17.77518157 -21.94671791 C 20.82588152 18.35052906 -19.91224748 C 20.90356501 18.83616461 -15.97226888 C 21.02314011 18.62766596 -21.36760561 S 21.25898440 19.50901458 -18.69222444 H 21.94890652 19.05386750 -15.70809427 H 22.08865141 18.74539618 -21.61575238 34 Lattice="36.128484 0.0 0.0 0.0 36.128484 0.0 0.0 0.0 36.128484" Properties=species:S:1:pos:R:3 dft_energy_ryd=-775.65279442 molecule_idx=2240 crystal_idx=1938 pbc="F F F" N 15.46211805 17.44505216 -16.23206634 N 15.54504057 16.58959786 -17.22445324 H 16.05231030 16.80206857 -20.29486860 O 16.22316845 19.01528857 -14.05714616 O 16.53707823 20.83816717 -16.84972249 H 16.45385720 14.95348883 -18.83018886 C 16.74615323 17.72476210 -15.89191603 N 16.77197439 19.02269830 -18.87910148 N 16.86911705 16.37459461 -17.42335600 N 16.94231565 21.27986621 -17.93350824 C 17.10223012 17.09918974 -20.41030951 C 17.19456235 20.28459037 -18.98732027 N 17.12529937 18.65265143 -14.81449373 N 17.21117154 18.52463220 -20.02860145 C 17.35121385 15.50574458 -18.52090914 O 17.14907394 22.45833246 -18.22972140 H 17.38802719 17.08576199 -21.47065359 N 17.65932450 17.07144241 -16.61526529 N 17.85665841 20.55305998 -20.14173715 N 17.87891204 19.41728200 -20.80068641 N 17.93208699 16.20332925 -19.64219156 H 18.09603122 14.81821048 -18.10102482 O 18.32031664 18.97435736 -14.76483269 C 19.36602965 16.34916379 -19.70899597 O 19.76582851 20.79840756 -17.04671991 H 19.63280288 16.84586374 -20.65031471 N 19.77241999 18.42770542 -18.41398609 H 19.86332579 15.37229269 -19.64076184 N 19.95960344 17.12647444 -18.59974682 N 20.51348619 19.91429728 -16.60723647 C 20.41697924 18.59887003 -17.25725153 N 20.66499964 16.52076974 -17.61266539 N 20.97381531 17.46677695 -16.75636025 O 21.33450175 20.01704328 -15.69372031 69 Lattice="53.6719932 0.0 0.0 0.0 53.6719932 0.0 0.0 0.0 53.6719932" Properties=species:S:1:pos:R:3 dft_energy_ryd=-458.56902155 molecule_idx=2241 crystal_idx=1939 pbc="F F F" H 23.09424525 22.05471219 25.31072793 H 23.26692009 24.61567735 24.93359729 H 23.73748952 22.23892563 26.95853301 H 23.87097345 24.76458228 26.60534353 H 23.88366235 26.00633822 23.39769291 C 24.02134968 22.11393767 25.90238057 C 24.17397671 24.62262127 25.55840119 H 24.54194218 21.15103032 25.80496383 H 24.77318023 22.41972008 29.51085906 H 24.86526472 26.08972981 20.97527473 C 24.89164937 26.25306403 23.76669528 C 24.90352457 23.27592151 25.43298639 H 24.99751223 27.34737645 23.77121916 N 24.97697566 25.77630434 25.14838503 H 25.07273001 24.95641090 29.33480508 H 25.20970639 23.12261993 24.38692502 H 25.60110462 22.41230494 31.08408013 C 25.76015846 22.36372948 29.99551726 H 25.81880456 23.33222561 26.04070253 H 25.82853164 24.56935737 22.77122883 C 25.85238227 26.27865948 21.42528938 C 25.89639468 26.32081441 26.00927391 H 25.90442366 24.99300950 30.90973718 C 25.95140841 25.66205229 22.82465440 N 25.94600926 25.80760771 27.26249962 H 25.99427301 27.36966735 21.47045978 C 26.05319634 24.87834981 29.82415894 H 26.19419382 21.38131538 29.76238581 H 26.41167472 27.46584897 31.61654851 H 26.46388382 30.15079758 24.63435219 H 26.61474896 25.86653700 20.74946950 C 26.66423668 23.50394857 29.51605848 N 26.67366201 27.32183953 25.52873926 H 26.81670255 23.44206716 28.42831479 C 26.82306932 26.43763730 28.08147356 H 26.82894435 31.63704748 22.61396643 N 26.89257690 25.98888836 29.37464441 H 26.93918579 25.86378140 23.26378095 H 27.10374567 28.53953908 30.38588172 H 27.17183287 29.93833796 22.21256250 C 27.34743811 27.74267310 31.10464520 C 27.48078390 30.42421021 24.31585842 C 27.49709908 30.79137181 22.82768825 C 27.54463364 27.82891551 26.43541635 N 27.63957684 27.46365662 27.73792467 H 27.65587074 23.43167905 29.99205659 H 27.79413007 31.28713961 24.92380587 C 27.87040965 26.53514136 30.31481097 H 27.87599044 30.12629042 28.31600062 H 28.02023090 29.10478503 32.68272752 H 28.08949321 28.38238478 23.97686921 H 28.14905691 25.72599013 31.00981916 H 28.35301813 31.33503323 27.10703039 C 28.38408181 28.23286837 32.12174008 C 28.40568533 29.23074378 24.59890598 N 28.41821386 28.79112590 25.99446899 H 28.50999422 31.07170369 22.49906362 H 28.62785708 27.44248034 32.84902157 C 28.73523319 30.54667505 27.77315451 H 28.76987955 26.83015224 29.75724764 H 29.31787736 31.94084435 29.35526317 H 29.31926827 28.52147968 31.61749812 C 29.35274603 29.42147821 26.92896410 H 29.44098158 29.49242241 24.32575653 H 29.74529135 28.64792440 27.60478036 C 29.75574129 31.12942779 28.75697617 H 30.11632366 30.35482260 29.45100930 H 30.19008425 29.81872658 26.33377583 H 30.63083270 31.53758800 28.22722016 22 Lattice="35.01853992 0.0 0.0 0.0 35.01853992 0.0 0.0 0.0 35.01853992" Properties=species:S:1:pos:R:3 dft_energy_ryd=-397.3360773 molecule_idx=2242 crystal_idx=1940 pbc="F F F" H 15.62278005 19.33365256 -17.93697354 H 15.86164236 19.20909540 -15.45620497 H 16.24560139 18.66387904 -20.10690147 C 16.32428674 18.62808725 -17.48989903 S 16.36210282 16.30679692 -20.47827319 C 16.45214245 18.56559284 -16.10727187 N 16.56970344 16.38744511 -22.14346386 C 16.98339111 17.90549978 -19.81355592 C 17.09652868 17.79887873 -18.32363966 C 17.36802952 17.66764160 -15.52987391 O 17.44781004 17.69675635 -14.15849279 S 17.61399123 17.29332420 -22.90713120 C 17.99082569 16.89127322 -17.73664698 C 18.13283089 16.81926407 -16.34821374 H 18.22219049 15.78484058 -13.74433551 H 18.37454613 17.04801997 -12.47300921 C 18.43641576 16.84779783 -13.54765337 N 18.53143977 18.31795663 -22.13004063 H 18.58539769 16.23920805 -18.37781769 S 18.60310547 18.49743402 -20.46136024 H 18.83626647 16.11081541 -15.91696425 H 19.44506402 17.09283264 -13.91836916 42 Lattice="47.187493919999994 0.0 0.0 0.0 47.187493919999994 0.0 0.0 0.0 47.187493919999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-455.786359 molecule_idx=2243 crystal_idx=1941 pbc="F F F" H 20.00302516 25.05157847 -24.55431397 H 20.03784560 25.39564913 -26.30204699 C 20.66024381 25.15729609 -25.42967868 H 20.83668390 22.98048489 -25.61732217 H 21.06159094 27.25657136 -24.89784280 C 21.47398629 23.87523498 -25.65257833 C 21.59509852 26.32959841 -25.16973711 H 21.93831272 23.88399224 -26.65126937 O 22.40581325 26.52170078 -26.30015091 O 22.43006765 26.08514032 -23.98144712 H 22.47195304 18.49213855 -19.72751735 H 22.53029709 28.59913842 -26.13769637 H 22.52008808 20.26754015 -19.57159438 C 22.54609355 23.75693942 -24.60492916 O 22.85191101 21.45018264 -25.04782554 C 22.93373733 24.82712932 -23.85461665 C 23.13747325 19.36561931 -19.68127082 C 23.18155410 22.45219269 -24.39054526 C 23.20975233 27.73180955 -26.23133825 H 23.33474714 19.48915944 -21.84652655 H 23.40117607 27.90927454 -28.38507959 H 23.77827277 19.27017665 -18.79436323 H 23.84468841 27.69029223 -25.33291340 C 23.96968789 19.44764131 -20.94810493 C 23.99789610 24.72726410 -22.78889077 C 24.04197258 27.81383656 -27.49816898 C 24.24570941 22.35230894 -23.32483094 O 24.32752782 25.72924386 -22.13162821 C 24.63335364 23.42250146 -22.57451903 H 24.65936585 26.91192027 -27.60784161 H 24.64913749 18.58030815 -21.04174838 H 24.70748554 28.68732279 -27.45191972 O 24.74937797 21.09430161 -23.19799923 O 24.77363286 20.65774596 -20.87929513 H 25.24113512 23.29544710 -20.52818023 C 25.58434786 20.84984255 -22.00970991 C 25.70546249 23.30420606 -21.52687045 H 26.11785142 19.92286768 -22.28160200 H 26.34276653 24.19895404 -21.56212735 C 26.51920403 22.02214447 -21.74977157 H 27.14160423 21.78379330 -20.87740407 H 27.17642233 22.12786320 -22.62513648 16 Lattice="26.1811116 0.0 0.0 0.0 26.1811116 0.0 0.0 0.0 26.1811116" Properties=species:S:1:pos:R:3 dft_energy_ryd=-302.53205239 molecule_idx=2244 crystal_idx=1942 pbc="F F F" O 10.89191221 13.37773184 -14.86688612 N 11.39867362 12.14550611 -15.31072405 N 11.62860073 13.88097563 -13.82588716 H 12.08844985 15.37697747 -12.11371432 C 12.44219179 11.90344017 -14.52763800 C 12.58928434 12.99655659 -13.60018612 N 12.96997044 15.40213868 -11.60749324 H 13.13710177 10.17848650 -15.38633493 H 13.03844365 15.99700178 -10.78933917 N 13.20571889 10.77352555 -14.56786753 C 13.58629335 13.17900073 -12.57536015 C 13.73334457 14.27208511 -11.64796845 H 14.08700622 10.79857162 -14.06191023 N 14.54694826 12.29458826 -12.34968051 N 14.77689525 14.03006756 -10.86481806 O 15.28364728 12.79782853 -11.30867423 30 Lattice="40.0869 0.0 0.0 0.0 40.0869 0.0 0.0 0.0 40.0869" Properties=species:S:1:pos:R:3 dft_energy_ryd=-555.73283901 molecule_idx=2245 crystal_idx=1943 pbc="F F F" O 15.14868477 20.80241910 -20.03017201 O 15.29170462 19.49414741 -21.80828863 N 15.76669543 20.19205013 -20.90403702 O 16.40643986 22.22408134 -22.94325736 O 17.20344532 19.23893516 -18.71787962 N 17.22678358 21.31538573 -23.12042967 C 17.24913426 20.29064748 -20.85417557 O 17.52028197 20.77296329 -24.18756055 C 17.91725375 19.78840704 -19.70515565 H 17.90725920 18.94883764 -18.02511039 C 17.95034341 20.82914464 -21.91771113 C 19.33178466 19.86483189 -19.67250608 C 19.36647396 20.95208012 -21.88557828 O 19.38676726 18.82076047 -17.54163189 O 19.99954587 21.54097057 -22.90492084 C 20.03274674 19.32669331 -18.50814621 C 20.05066171 20.45267622 -20.75002696 H 20.99571506 21.49437851 -22.64998013 C 21.50816819 19.37935624 -18.48928260 C 21.51024999 20.53499713 -20.72238507 H 21.63748932 18.38532852 -16.58870212 O 22.14655403 21.06951367 -21.67985790 C 22.20750812 18.83403071 -17.40103899 C 22.22405771 19.96592531 -19.56188055 C 23.60130981 18.87101576 -17.37883631 C 23.62706237 20.00069177 -19.52540104 H 24.14164543 18.44301500 -16.53485107 H 24.15847939 20.45604561 -20.35989545 C 24.31082366 19.45536791 -18.43958473 H 25.40021596 19.48058788 -18.41700171 20 Lattice="25.034441039999997 0.0 0.0 0.0 25.034441039999997 0.0 0.0 0.0 25.034441039999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-243.43069983 molecule_idx=2246 crystal_idx=1944 pbc="F F F" H 10.66440648 12.55374853 -11.44480660 O 10.89681794 10.46730792 -13.05508454 H 11.43180571 14.11124213 -11.84675150 C 11.57464121 11.37929255 -13.48234955 H 11.64163953 13.77296583 -15.17384187 C 11.62568216 13.06725908 -11.57190659 O 11.61038423 11.73292187 -14.80564402 H 11.81414894 12.72101473 -9.39629537 C 12.36821070 12.96808426 -14.99158820 C 12.44912336 12.34528031 -12.65481686 C 12.45582110 12.93646830 -10.26354058 H 12.99458985 12.83045916 -15.88062467 H 13.00364916 13.86714778 -10.03158311 C 13.18618726 13.18132308 -13.70375367 H 13.25154991 14.23887303 -13.42055564 C 13.40456806 11.82764464 -10.56757224 N 13.45046195 11.51830591 -11.84832736 H 14.09016050 11.32528508 -9.89054718 O 14.21345922 10.70816315 -12.45995843 H 14.19587194 12.77039185 -13.83363122 15 Lattice="28.53308808 0.0 0.0 0.0 28.53308808 0.0 0.0 0.0 28.53308808" Properties=species:S:1:pos:R:3 dft_energy_ryd=-284.30956365 molecule_idx=2247 crystal_idx=1945 pbc="F F F" H 11.83717903 14.65775603 -15.01588601 H 12.89377811 12.52920167 -16.42764971 C 12.83017763 14.22916151 -14.93263316 H 12.89967722 16.31957773 -13.01832741 C 13.36293880 13.13862828 -15.66422854 C 13.83080547 15.75043526 -13.12928393 C 13.82943520 14.66907773 -14.07624164 O 14.66060258 17.12009711 -11.59487055 C 14.64945297 12.98685593 -15.20402939 N 14.89375990 16.03268720 -12.44260294 O 14.96237891 13.90063910 -14.23587806 O 15.36015401 11.25617227 -16.49715633 H 15.52655658 17.23106138 -11.15588609 N 15.66751254 12.04892597 -15.58162636 O 16.75695832 12.09109007 -14.98506723 46 Lattice="52.883485199999996 0.0 0.0 0.0 52.883485199999996 0.0 0.0 0.0 52.883485199999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-643.7280398 molecule_idx=2248 crystal_idx=1946 pbc="F F F" H 22.59268620 30.87214682 22.55055271 O 22.73108399 31.17221413 25.22877379 N 23.09892726 30.19925411 23.12111087 C 23.21445058 30.29245044 24.52345359 C 23.77616328 29.08683478 22.58273995 O 23.83245028 28.78647564 21.39445895 C 24.04533256 29.11285263 24.91906761 H 24.22104596 29.28979122 27.07423231 C 24.38587941 28.39988641 23.76319701 H 24.28523231 20.38344373 29.38025399 C 24.48725272 28.72092521 26.18303251 O 24.19411236 22.68838058 30.77563724 N 24.55384686 21.26175982 28.94412673 C 24.52438279 22.50449329 29.60841236 C 25.00184726 21.35595624 27.61160890 O 25.10936664 20.42142479 26.82377565 C 24.98960459 23.49526769 28.58834023 H 24.91299548 25.39965885 29.62522985 C 25.19808098 27.26769100 23.81079295 C 25.14998169 24.87612097 28.69866752 C 25.29492581 22.80824394 27.40680118 C 25.30223062 27.58791862 26.24044252 H 25.47219675 26.72998329 22.90268013 C 25.66000142 26.88028965 25.07021533 C 25.65054150 25.54096343 27.57699696 H 25.68408666 27.57735237 28.40808612 C 25.80905369 23.46206971 26.28728668 H 26.06382243 22.91301835 25.38041759 C 25.96757537 27.03314182 27.50014925 C 25.99713648 24.84138436 26.39855678 C 26.63677739 25.73859940 25.34110501 H 26.91993518 25.19384900 24.43330462 C 27.46765846 27.09814312 27.21161693 C 27.83210847 26.39749313 26.03802762 H 28.13962973 28.30701662 28.89621210 C 28.41261494 27.76703428 27.98913562 C 29.15617088 26.35269651 25.60108668 H 29.45139278 25.81898251 24.69728656 C 29.73286848 27.71780491 27.54423598 C 30.09490343 27.03076479 26.37952677 C 30.95854061 28.33868599 28.13308497 O 31.07224360 29.02323668 29.14501222 C 31.56845165 27.18391128 26.17654946 N 32.00293765 27.97349126 27.26058186 O 32.27874111 26.74033354 25.27989687 H 32.97003553 28.25786700 27.39554303 29 Lattice="30.102113160000002 0.0 0.0 0.0 30.102113160000002 0.0 0.0 0.0 30.102113160000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-318.69652979 molecule_idx=2249 crystal_idx=1947 pbc="F F F" H 11.74591327 17.42928837 13.99932692 O 12.21732288 16.88180580 16.41921889 N 12.72050909 17.22857557 14.20393366 H 12.89280951 14.32182078 16.11167861 C 13.04111560 16.89982005 15.48714580 H 13.41828851 17.13930853 13.44752133 H 13.53606603 14.80153376 13.73875283 H 14.11594102 14.36547788 17.38740904 C 13.95443049 14.14118479 16.32241401 H 14.17765469 13.07959769 16.14459251 C 14.51325583 16.53871442 15.71149375 C 14.60314590 14.66755352 13.95584442 H 14.72910091 16.76267486 16.76477355 C 14.84162030 15.04161543 15.44668548 H 14.86015402 13.60964718 13.81109079 O 14.93711003 16.60690170 12.51484540 H 15.15759027 17.16460059 15.07643604 C 15.38543449 15.52631553 12.96554630 C 16.33812065 14.85404713 15.84581031 H 16.44314869 15.14898081 16.90085598 N 16.60324898 15.04124701 12.61863658 H 16.71728661 13.01153911 17.66869245 C 16.87329887 13.44671211 15.63640598 H 16.95643650 15.52975996 15.23907773 H 16.97802824 14.21489710 13.10883506 N 16.99407941 12.67520202 16.75384043 O 17.18482203 12.99711987 14.51256145 H 17.18412112 15.59819052 11.99835026 H 17.32371532 11.71963729 16.65199365 29 Lattice="30.102113160000002 0.0 0.0 0.0 30.102113160000002 0.0 0.0 0.0 30.102113160000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-318.69652979 molecule_idx=2250 crystal_idx=1947 pbc="F F F" H 11.74591327 12.67028193 -16.10024337 O 12.21732288 13.21776450 -13.68035140 N 12.72050909 12.87099473 -15.89563663 H 12.89280951 15.77774952 -13.98789168 C 13.04111560 13.19975025 -14.61242449 H 13.41828851 12.96026177 -16.65204896 H 13.53606603 15.29803654 -16.36081746 H 14.11594102 15.73409242 -12.71216125 C 13.95443049 15.95838551 -13.77715628 H 14.17765469 17.01997261 -13.95497778 C 14.51325583 13.56085588 -14.38807654 C 14.60314590 15.43201678 -16.14372587 H 14.72910091 13.33689544 -13.33479674 C 14.84162030 15.05795487 -14.65288481 H 14.86015402 16.48992312 -16.28847950 O 14.93711003 13.49266860 -17.58472489 H 15.15759027 12.93496971 -15.02313425 C 15.38543449 14.57325477 -17.13402399 C 16.33812065 15.24552317 -14.25375998 H 16.44314869 14.95058949 -13.19871431 N 16.60324898 15.05832329 -17.48093371 H 16.71728661 17.08803119 -12.43087784 C 16.87329887 16.65285819 -14.46316431 H 16.95643650 14.56981034 -14.86049256 H 16.97802824 15.88467320 -16.99073523 N 16.99407941 17.42436828 -13.34572986 O 17.18482203 17.10245043 -15.58700884 H 17.18412112 14.50137978 -18.10122003 H 17.32371532 18.37993301 -13.44757664 25 Lattice="34.608568680000005 0.0 0.0 0.0 34.608568680000005 0.0 0.0 0.0 34.608568680000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-388.89736654 molecule_idx=2251 crystal_idx=1948 pbc="F F F" H 13.19007862 17.10781888 -16.18654701 C 14.23999899 17.12162084 -15.90556894 H 14.53116797 15.39693370 -14.58431927 C 14.90559266 16.27152672 -15.10895383 H 15.00009710 19.06105959 -16.80369666 C 15.29403912 18.06111213 -16.47210527 H 15.45608331 16.77582157 -18.30170069 C 16.10334931 17.22167682 -17.53748608 O 16.27076776 18.12441027 -15.39650606 C 16.36622903 16.68879094 -15.19344647 H 16.67037294 15.16204126 -16.80434299 C 16.86301418 16.22529844 -16.62273953 H 17.04304529 16.44590762 -14.36891507 O 17.02614214 19.04534440 -18.92545672 C 17.17293942 18.09238985 -18.17853072 C 18.34022131 16.52998221 -16.80747228 N 18.43340653 17.59968466 -17.73924026 H 18.89484669 16.74667706 -19.96882675 O 19.29349318 16.00763413 -16.25399954 N 19.62632370 18.22577247 -18.02908018 N 19.71867266 17.30648959 -20.16319932 H 20.01415463 18.86288058 -17.33661501 H 20.17072331 17.24303354 -21.06671221 C 20.26863008 18.15167844 -19.25240476 S 21.63925259 19.05705678 -19.52477691 32 Lattice="49.670341560000004 0.0 0.0 0.0 49.670341560000004 0.0 0.0 0.0 49.670341560000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.75533665 molecule_idx=2252 crystal_idx=1949 pbc="F F F" H 20.73916604 22.72274435 19.04312847 H 21.02847750 23.19655590 21.48783669 C 21.62814814 23.24622119 19.40393056 C 21.78888305 23.50615805 20.76830778 H 22.28595556 24.16209435 23.29424759 N 22.52228623 23.60984645 18.46493390 C 22.94329725 24.17436856 21.20137105 C 23.12670951 24.45835733 22.63404394 H 23.30991066 24.96894638 25.06001213 C 23.63120970 24.25307860 18.89498541 C 23.88767668 24.55304935 20.23211849 N 24.18344334 25.01667219 23.09798686 H 24.34282672 24.54253163 18.11664801 C 24.24732055 25.23734556 24.53478467 H 24.44704650 26.30717638 24.70874648 H 24.79406973 25.07320756 20.54060689 H 24.87201785 24.59288786 29.12548708 H 25.21905030 23.35891427 24.95735157 C 25.41877774 24.42874854 25.13132305 H 25.32326987 25.12356660 31.54944470 N 25.48260086 24.64938629 26.56807733 C 25.77844165 25.11305784 29.43396559 C 26.03486107 25.41300517 30.77110323 H 26.35618452 24.69714587 24.60608286 C 26.53944658 25.20777639 27.03205688 C 26.72277615 25.49172244 28.46473899 N 27.14385045 26.05626846 31.20115681 H 27.38012632 25.50399980 26.37185316 C 27.87721615 26.15994309 28.89783312 C 28.03789132 26.41983854 30.26213095 H 28.63762761 26.46954245 28.17824673 H 28.92695472 26.94336289 30.62297922 12 Lattice="20.296143 0.0 0.0 0.0 20.296143 0.0 0.0 0.0 20.296143" Properties=species:S:1:pos:R:3 dft_energy_ryd=-196.63553899 molecule_idx=2253 crystal_idx=1950 pbc="F F F" N 10.14447839 8.93519092 -10.80554418 N 10.14447839 8.93519119 -9.48341247 H 10.14447847 9.26548094 -13.29852254 H 10.14447847 9.26548145 -6.99043453 C 10.14447855 10.14404200 -11.43274019 C 10.14447855 10.14404239 -8.85621687 N 10.14447848 10.14452268 -12.79786159 N 10.14447848 10.14452314 -7.49109524 H 10.14447847 11.02459085 -13.29689947 H 10.14447847 11.02459110 -6.99205709 N 10.14447839 11.35304227 -10.80554629 N 10.14447839 11.35304256 -9.48341099 19 Lattice="27.823377960000002 0.0 0.0 0.0 27.823377960000002 0.0 0.0 0.0 27.823377960000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.5403032 molecule_idx=2254 crystal_idx=1951 pbc="F F F" H 12.24114478 13.61169434 -15.51101845 H 12.27391460 12.09587488 -13.56461810 H 12.90922566 11.81243766 -11.18050490 C 13.05573051 12.71994528 -13.12922851 O 12.83436196 16.02491269 -15.87592505 C 13.33143051 13.71646106 -15.41351082 C 13.41715387 12.55994011 -11.79018855 H 13.20463816 16.83470818 -16.29117214 C 13.70498774 13.66829839 -13.93429995 C 13.75705568 15.03461709 -16.05699840 O 13.90249544 12.61600768 -16.13760945 C 14.42745150 13.35696299 -11.23691257 H 14.83350944 12.85762274 -16.32016821 C 14.71068980 14.46883414 -13.37432501 H 14.71311977 13.22960586 -10.19214786 O 14.81701638 15.19467521 -16.65015404 C 15.06754890 14.31540506 -12.02890684 H 15.22546679 15.21225337 -13.98550665 H 15.84892385 14.94560865 -11.60266971 50 Lattice="44.38590912 0.0 0.0 0.0 44.38590912 0.0 0.0 0.0 44.38590912" Properties=species:S:1:pos:R:3 dft_energy_ryd=-222.81207051 molecule_idx=2255 crystal_idx=1952 pbc="F F F" H 16.55532477 23.62071074 14.40124083 H 17.53270446 23.94197714 12.94822066 H 17.54430124 25.09200235 14.30350048 C 17.51617447 24.02251567 14.04443160 H 17.72136112 23.01990937 16.61312437 H 18.64135933 22.20600576 14.41714362 C 18.68587085 23.27250233 14.69411680 C 18.67881318 23.40554267 16.22161957 H 18.70866057 24.47688298 16.48989516 H 18.88444899 22.57637771 18.86521829 H 19.64358310 23.65378973 14.30139122 H 19.77637583 21.60056667 16.71803240 C 19.83598892 22.68380549 16.92244187 C 19.83948436 22.92640581 18.43662066 H 19.87668629 24.01414322 18.62419165 H 20.05678237 22.29944646 21.13441315 H 20.79412013 23.02775243 16.49513939 H 20.93474944 21.16060716 19.06569830 C 20.99732487 22.25660243 19.18383873 C 21.01039229 22.61248863 20.67510601 H 21.05624837 23.71062291 20.78381768 H 21.24668798 22.10107891 23.40093352 H 21.95520532 22.56246808 18.72845680 H 22.11190016 20.88279634 21.37218690 C 22.17255875 21.98281479 21.44741948 C 22.19999283 22.38974037 22.92511495 H 22.26064224 23.48975716 23.00034518 H 22.41735460 21.81008514 25.64409036 H 23.12585734 22.27147657 20.97158494 H 23.31627909 20.66193782 23.58872330 C 23.36214284 21.76006476 23.69744121 C 23.37522914 22.11594289 25.18870116 H 23.43779701 23.21193084 25.30684659 H 23.57843773 21.34480346 27.87739866 H 24.31575530 22.07308799 23.23813458 H 24.49585462 20.35840915 25.74836224 C 24.53305250 21.44614066 25.93592686 C 24.53656575 21.68874080 27.45009545 H 24.59616928 22.77197159 27.65451244 H 24.72897469 20.71875061 30.07116505 H 25.48808910 21.79614965 25.50732819 H 25.66388035 19.89567451 27.88266891 C 25.69372242 20.96701158 28.15093614 C 25.68668020 21.10004055 29.67843389 H 25.73118119 22.16653143 29.95542272 H 26.65117617 21.35262849 27.75943093 C 26.85637580 20.35002593 30.32811468 H 26.82824693 19.28053990 30.06903694 H 26.83985552 20.43055124 31.42432392 H 27.81722424 20.75183525 29.97130557 18 Lattice="23.01840072 0.0 0.0 0.0 23.01840072 0.0 0.0 0.0 23.01840072" Properties=species:S:1:pos:R:3 dft_energy_ryd=-213.88796703 molecule_idx=2256 crystal_idx=1953 pbc="F F F" H 9.81546449 9.63709092 -11.99691605 H 10.43227239 13.33769456 -10.05287202 H 10.59386566 11.09269885 -13.84741264 C 10.82555208 10.06070392 -11.92012685 H 11.03520296 9.29075832 -9.87396905 H 11.07779950 13.86199308 -12.38715429 C 11.27887645 12.78485697 -10.48164042 C 11.29573064 10.92839698 -13.02055256 C 11.30460027 10.15329925 -10.49656641 H 11.38203703 11.48019074 -8.71432551 C 11.51512135 11.46160205 -9.80370426 C 11.66696480 13.09091697 -11.87528409 O 11.75099176 9.54639807 -12.92289916 C 12.30164050 12.03935144 -12.77079670 O 12.44231388 13.61912966 -10.75964520 H 12.61995474 12.48890506 -13.72168510 O 12.63481430 10.65784658 -10.23948725 H 13.17427422 11.61564367 -12.26243939 23 Lattice="31.61721276 0.0 0.0 0.0 31.61721276 0.0 0.0 0.0 31.61721276" Properties=species:S:1:pos:R:3 dft_energy_ryd=-366.33941422 molecule_idx=2257 crystal_idx=1954 pbc="F F F" H 12.19876589 15.29291234 -14.61887019 C 13.16217876 14.78033399 -14.71570004 H 13.15802265 14.08976797 -15.57041844 H 13.37291367 14.16211049 -13.83243351 O 13.94619503 17.04285310 -14.97170237 C 14.21415916 15.83799332 -14.89743285 H 15.35504528 17.74254333 -18.72529453 S 15.56096365 12.69456218 -14.70455410 N 15.57603720 15.46469491 -14.98502233 H 15.65497337 17.99382577 -16.42912982 N 15.88794411 16.88130275 -18.75059694 H 15.88918322 16.32039244 -19.59709652 C 16.19264836 14.21205839 -14.81356710 H 16.45578383 17.25589386 -14.28449547 C 16.52756707 17.33055288 -16.43382518 C 16.58136413 16.54552337 -15.11496860 C 16.54299162 16.40560892 -17.64924529 H 17.44024621 17.94736917 -16.47010409 O 17.13106561 15.31516484 -17.64209964 N 17.55450898 14.47196835 -14.73639637 C 17.90408241 15.79836348 -14.95172446 H 18.22718998 13.70980390 -14.69296487 O 19.03265272 16.27088331 -14.97884012 21 Lattice="28.1671992 0.0 0.0 0.0 28.1671992 0.0 0.0 0.0 28.1671992" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.43075927 molecule_idx=2258 crystal_idx=1955 pbc="F F F" H 11.23831700 14.29506847 -15.33436721 H 11.75300588 14.01155332 -13.64360593 H 11.71312361 12.65184362 -14.79194916 C 11.92029341 13.72422711 -14.69150513 O 13.43103008 16.34279427 -15.84629333 C 13.36857035 13.99135544 -15.12544190 O 13.60761016 13.52075644 -16.45585330 C 13.66046609 15.49320530 -15.00405686 H 13.61577247 14.36007033 -12.35278424 O 14.07204177 12.16937568 -13.51475805 H 14.12946514 11.47722373 -14.19838689 O 14.22185376 15.76451049 -13.78458577 H 13.40130128 14.26438323 -17.05911259 C 14.39610305 13.41619354 -14.13646881 C 14.45250389 14.50627481 -13.05665889 H 15.36415190 13.35861160 -14.66554230 H 15.74030350 15.53511394 -11.68354920 C 15.75524883 14.60652406 -12.27056071 H 15.79665663 13.75312579 -11.57179509 O 16.92681254 14.67480387 -13.09603333 H 17.12715553 13.77477193 -13.40847815 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2259 crystal_idx=1955 pbc="F F F" O 4.61608083 4.98756462 -5.10131858 H 5.05117291 5.60768867 -4.49002453 H 5.33274625 4.40474671 -5.40865690 32 Lattice="32.95767636 0.0 0.0 0.0 32.95767636 0.0 0.0 0.0 32.95767636" Properties=species:S:1:pos:R:3 dft_energy_ryd=-322.23721474 molecule_idx=2260 crystal_idx=1956 pbc="F F F" H 12.71730569 16.26762424 -17.90830216 H 12.90782976 16.13632903 -19.66385596 C 13.46379434 16.18908758 -18.71445064 H 13.70831037 18.30631673 -19.00617934 H 13.54581392 14.02050317 -18.61840578 H 14.25851275 17.72889084 -16.51813054 C 14.35101855 17.45550129 -18.71668395 C 14.23153884 14.87728704 -18.56884986 C 14.94265995 17.74464486 -17.37293203 O 14.85945659 14.80511416 -17.25333191 H 15.14240158 17.36921884 -19.47702768 H 15.00880055 14.77343173 -19.33871907 O 16.00549779 18.13935469 -14.72486374 H 15.96087156 14.99060093 -15.03982109 C 16.24146193 17.97671762 -17.12277964 C 16.24066405 14.84121299 -17.22300251 C 16.71280522 18.11246704 -15.73034374 C 16.71202573 14.97660299 -15.83061021 H 16.99245788 17.96269875 -17.91358694 O 16.94794849 14.81404785 -18.22857497 H 17.94464369 18.17999161 -13.61476223 H 17.81100101 15.58412021 -13.47631714 O 18.09401911 18.14816683 -15.70010597 C 18.01069992 15.20880470 -15.58037544 C 18.72188951 18.07610662 -14.38456065 C 18.60237317 15.49793338 -14.23673190 H 18.69487216 15.22464150 -16.43528127 H 19.40763895 18.93291342 -14.33502709 H 19.24503543 14.64709953 -13.94731053 C 19.48956949 16.76430542 -14.23892530 H 20.04555956 16.81705835 -13.28957976 H 20.23603928 16.68572288 -15.04508779 8 Lattice="16.32386196 0.0 0.0 0.0 16.32386196 0.0 0.0 0.0 16.32386196" Properties=species:S:1:pos:R:3 dft_energy_ryd=-192.76442863 molecule_idx=2261 crystal_idx=1957 pbc="F F F" H 6.76728920 7.15490989 -9.56381722 S 7.34486916 9.63306032 -8.02969889 N 7.67256870 7.11618639 -9.11568291 H 8.15797396 6.22596455 -9.07100563 C 8.08879621 8.09725413 -8.27279127 N 8.61728164 10.03922917 -6.89270268 N 9.20046057 7.95611958 -7.53388383 N 9.43248315 9.05899852 -6.80214013 34 Lattice="33.50174688 0.0 0.0 0.0 33.50174688 0.0 0.0 0.0 33.50174688" Properties=species:S:1:pos:R:3 dft_energy_ryd=-304.25362017 molecule_idx=2262 crystal_idx=1958 pbc="F F F" H 14.35253976 14.57421848 -14.02767843 H 14.53705499 16.78065309 -16.04732823 H 14.79050025 16.89280396 -13.69987363 O 14.97759933 14.82557731 -13.32415144 H 14.83861428 15.02055744 -16.25656688 C 15.32175891 16.00764231 -16.18838619 H 15.39343180 18.49189579 -19.69298908 C 15.56031678 16.09956395 -13.68060852 H 15.60388150 16.73385314 -19.91923106 H 15.90012998 18.26986297 -17.24759539 O 15.97065063 16.20874698 -17.45438924 C 16.12673769 17.69892502 -19.90692967 H 16.26131552 16.33111070 -12.86635935 C 16.31829806 16.07306153 -15.01601312 H 16.44201231 18.25272808 -14.95661556 H 16.54952994 17.88485771 -20.90499877 C 16.64728424 17.47277093 -17.47466047 H 16.70738316 13.93723405 -15.17208064 C 17.10688118 17.38795280 -15.15802890 C 17.26038769 17.69681704 -18.86622567 C 17.28632201 14.87135810 -15.07288601 H 17.26892580 19.87102408 -18.61126371 O 17.67032967 17.51828871 -16.47840674 H 17.77198850 15.60291270 -19.20481852 H 17.60115469 14.47947148 -13.18546597 H 17.94984049 17.39768985 -14.45366964 H 17.93484502 14.97996282 -15.95107233 C 17.96839611 19.06234786 -18.87492549 C 18.26808649 16.58247490 -19.19218536 O 18.14995388 14.80825203 -13.92151502 H 18.36049330 19.26233733 -19.88273632 H 18.70810605 16.76821792 -20.18285927 H 18.80262964 19.07410216 -18.16195518 H 19.07332424 16.56143083 -18.44623419 22 Lattice="28.08268596 0.0 0.0 0.0 28.08268596 0.0 0.0 0.0 28.08268596" Properties=species:S:1:pos:R:3 dft_energy_ryd=-356.83984484 molecule_idx=2263 crystal_idx=1959 pbc="F F F" H 11.53927411 14.52856126 -14.60500565 O 12.04478782 12.85165099 -13.58852137 H 12.19431778 16.61506164 -13.96940475 C 12.47005164 14.04974263 -14.25744076 H 12.68571323 14.96999804 -12.31399472 H 12.87381478 12.40511352 -13.28213499 H 12.94384483 13.28862767 -16.33412468 C 13.17493998 15.03910156 -13.30214337 O 13.12874589 16.38433643 -13.81897023 C 13.35074711 13.75233868 -15.43988312 O 14.60409219 12.26100126 -12.76879328 H 14.47118644 13.63795742 -11.26258335 C 14.66438165 14.73567164 -13.11071330 C 14.66457202 14.02725122 -15.39582368 C 15.00203766 13.53743440 -12.21961019 O 15.02006252 13.23199771 -17.57111482 H 15.15486236 12.09628728 -13.55725571 H 15.12479772 15.62775318 -12.66176975 O 15.37799492 14.58090949 -14.38634544 N 15.55261213 13.72966696 -16.56689977 H 16.08562371 13.53398808 -12.02503338 O 16.75443580 13.99844515 -16.44532995 32 Lattice="41.24224944 0.0 0.0 0.0 41.24224944 0.0 0.0 0.0 41.24224944" Properties=species:S:1:pos:R:3 dft_energy_ryd=-384.03316765 molecule_idx=2264 crystal_idx=1960 pbc="F F F" H 17.00871929 20.24385511 -23.53043499 H 17.47945905 22.76962107 -23.00929976 C 18.09738711 20.11326847 -23.65393844 H 18.33703106 20.21332530 -24.72521887 H 18.38914118 19.11944145 -23.30319741 C 18.52321037 22.50697043 -23.25510440 H 18.66150887 22.62719664 -24.34197517 N 18.80929840 21.12886421 -22.88714437 H 19.19989660 23.18122937 -22.72313865 C 19.63541555 20.79542944 -21.84442121 N 19.85679920 19.48218291 -21.62477532 N 20.16282191 21.83389996 -21.13069479 H 20.18955028 23.95159317 -20.34235365 H 20.69773518 24.42001553 -18.68445569 C 20.69978017 19.22855180 -20.62024387 C 20.99444963 21.57387494 -20.11906796 C 21.02053723 23.96569270 -19.63318227 H 21.07609219 15.60941743 -18.78603813 N 21.10954143 18.03958112 -20.15184265 N 21.30492297 20.25311088 -19.85518455 N 21.47754167 22.60174627 -19.36627318 H 21.84535698 24.56983454 -20.04477242 C 21.93555837 18.38081577 -19.11791086 N 22.10093221 19.69135054 -18.86913843 C 22.16494366 15.67956498 -18.88418076 H 22.27324353 23.00430025 -17.46809681 H 22.44041098 15.64692100 -19.94369878 C 22.58664801 22.53006895 -18.41090113 H 22.65188336 14.86321240 -18.33626350 S 22.77348737 17.21075349 -18.12022901 H 22.86740089 21.49088383 -18.22434903 H 23.44792010 23.09205092 -18.81109867 12 Lattice="20.10938832 0.0 0.0 0.0 20.10938832 0.0 0.0 0.0 20.10938832" Properties=species:S:1:pos:R:3 dft_energy_ryd=-189.71929416 molecule_idx=2265 crystal_idx=1961 pbc="F F F" H 8.32383798 11.79690004 -9.50045001 H 8.46691608 9.68050383 -8.13074009 C 9.06249435 11.02808120 -9.71872929 C 9.14040323 9.86359258 -8.96557729 C 9.94078036 11.24240154 -10.78385769 H 9.93115324 12.13178447 -11.41130579 C 10.09437566 8.88864041 -9.26711529 H 10.20753361 7.95580161 -8.71838549 N 10.89244830 10.33980819 -11.12841624 N 10.97388742 9.02894520 -10.28911249 O 11.72414719 10.41504584 -12.04079807 O 11.85249864 8.23897115 -10.65598826 26 Lattice="26.234984160000003 0.0 0.0 0.0 26.234984160000003 0.0 0.0 0.0 26.234984160000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-186.77598339 molecule_idx=2266 crystal_idx=1962 pbc="F F F" H 10.88770160 12.32940093 -10.98780049 N 11.12492451 13.51642429 -14.06828388 H 11.44955087 15.28550925 -13.06307252 N 11.60508050 12.53108501 -14.67168451 C 11.76078149 12.41148883 -11.63690941 H 11.84664309 10.35519173 -12.18962505 H 12.03963561 14.46976296 -11.11268118 C 12.05339073 14.39602640 -13.27905250 C 12.27507169 11.35373361 -12.28017830 C 12.41826153 13.75466573 -11.85546400 H 12.84004089 15.52779324 -14.91289385 C 13.08155175 12.28116263 -14.56755067 C 13.23276700 14.80402934 -14.18485643 H 13.28203542 11.53547632 -15.34687944 C 13.47087322 11.58365864 -13.17669137 H 13.69485775 13.72461050 -16.01422800 C 13.82046571 13.58401888 -14.93222448 H 13.90525366 10.61468868 -13.45717418 C 13.93929972 13.57360570 -11.59893050 H 13.99688523 15.33338748 -13.60169236 H 14.04685141 13.41576438 -10.51658569 H 14.48767056 14.49602459 -11.83457760 C 14.53493927 12.35735286 -12.35238953 H 14.89744607 13.47513709 -14.75568411 H 14.94268196 11.64231694 -11.62466512 H 15.37670635 12.65905160 -12.98959226 17 Lattice="28.016853479999998 0.0 0.0 0.0 28.016853479999998 0.0 0.0 0.0 28.016853479999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-340.78493186 molecule_idx=2267 crystal_idx=1963 pbc="F F F" O 11.60327488 13.87971595 -12.26108367 H 12.70082155 16.14614614 -12.11568760 C 12.61223800 14.22038515 -12.87382182 O 12.80416351 12.11287885 -13.94911108 H 12.90827148 10.25136754 -14.76703390 N 13.17003794 15.49680833 -12.74662314 H 13.41397758 11.58162095 -15.88553380 C 13.46474952 11.18804556 -14.86204165 C 13.37201840 13.32007924 -13.83795021 C 14.31372034 15.86305680 -13.42751028 H 14.51770808 11.06476613 -14.57724153 N 14.45411145 13.63303305 -14.50431149 N 14.94955563 17.01746967 -13.38496465 C 14.91025361 14.90151457 -14.28130539 O 16.02943425 16.87796313 -14.22746093 N 16.00875661 15.45497876 -14.82501203 O 16.88943525 15.11269823 -15.59583480 21 Lattice="33.9989832 0.0 0.0 0.0 33.9989832 0.0 0.0 0.0 33.9989832" Properties=species:S:1:pos:R:3 dft_energy_ryd=-510.35233323 molecule_idx=2268 crystal_idx=1964 pbc="F F F" O 13.53450362 15.99463616 -16.77342748 N 14.55604020 16.66002036 -16.64047676 O 14.64790882 17.83616375 -16.28450052 O 15.27784507 15.06358775 -19.01249692 N 15.54711577 14.73319526 -17.85903182 O 15.57349002 15.32012354 -14.63840516 O 15.56158194 13.60807757 -17.37468567 C 15.90980768 15.94000861 -16.92114873 N 16.37776646 15.33398233 -15.56544816 H 16.50177040 17.27445062 -18.45262365 H 16.93146986 18.56298362 -16.27850144 C 16.96795915 16.79683499 -17.58112116 O 17.53699896 14.91921582 -15.56955868 C 17.64747318 17.83467837 -16.68280450 H 17.73017306 16.10808026 -17.97174340 H 18.14424569 17.36835426 -15.81910481 C 18.69011794 18.59513422 -17.47605440 O 18.88021656 18.49043713 -18.68122769 N 19.42273490 19.47087756 -16.60629378 N 20.31068675 20.15880008 -17.15530023 N 21.14626008 20.82652386 -17.55221114 13 Lattice="21.43561644 0.0 0.0 0.0 21.43561644 0.0 0.0 0.0 21.43561644" Properties=species:S:1:pos:R:3 dft_energy_ryd=-99.98795422 molecule_idx=2269 crystal_idx=1965 pbc="F F F" H 9.31546428 12.10489068 -11.62295522 H 9.84076618 10.37291352 -10.23350162 H 9.96264187 12.61084179 -10.03635201 H 10.04304293 7.93403055 -10.37253227 C 10.16734837 12.59280061 -11.12020705 H 10.23637040 13.62629513 -11.47753064 N 10.73378019 9.93547662 -10.49567017 C 10.89496647 8.55345101 -10.05037359 H 10.98181548 8.49633104 -8.95311182 N 11.42337018 11.88441838 -11.40990524 C 11.72203185 10.59637221 -11.12473074 H 11.81800258 8.16813022 -10.49856198 H 12.14489111 12.40854013 -11.88905940 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-149.54429246 molecule_idx=2270 crystal_idx=1965 pbc="F F F" S 4.66941054 4.63754664 -5.01477626 O 4.89194661 5.47915522 -6.18526804 O 5.43864283 4.88329813 -3.79995570 30 Lattice="32.7355182 0.0 0.0 0.0 32.7355182 0.0 0.0 0.0 32.7355182" Properties=species:S:1:pos:R:3 dft_energy_ryd=-347.9971321 molecule_idx=2271 crystal_idx=1966 pbc="F F F" H 13.28573569 14.60098583 -16.80537496 H 13.58887193 14.64437473 -15.04718874 H 13.94028227 13.16600891 -15.97470637 C 13.96675929 14.26486570 -16.00876748 H 14.58248451 16.64963708 -16.95276915 H 14.74081289 18.63924990 -15.82956346 H 15.00981455 20.08999159 -14.90660439 H 15.15907186 16.67305633 -15.27217287 H 15.17487877 14.49048477 -18.40902177 N 15.38025108 19.24101173 -15.32363164 C 15.39696783 16.31082740 -16.28362002 C 15.39759406 14.76033144 -16.26041510 H 15.95555614 14.62237725 -14.15561094 C 15.90103404 14.22844811 -17.61924980 H 15.98268485 13.13252952 -17.60681990 C 16.31543015 14.25920430 -15.12954819 H 16.32135125 13.15992050 -15.10686068 C 16.72516094 19.26342674 -15.62015724 C 16.71286836 16.88801888 -16.74460752 C 17.25908484 14.78782448 -18.04151093 C 17.29172274 18.14909026 -16.39657476 H 17.34835545 14.60677202 -15.26786098 O 17.42646255 20.23193349 -15.22511030 C 17.53966121 16.11852927 -17.54970051 O 18.04587896 14.14439816 -18.76157620 C 18.60615697 18.27102307 -16.92411022 S 19.07109434 16.90115036 -17.88027078 H 19.06352159 20.03253435 -16.07291334 N 19.42787937 19.32378145 -16.72563030 H 20.37297459 19.33861548 -17.08845477 39 Lattice="46.26843228 0.0 0.0 0.0 46.26843228 0.0 0.0 0.0 46.26843228" Properties=species:S:1:pos:R:3 dft_energy_ryd=-533.20876454 molecule_idx=2272 crystal_idx=1967 pbc="F F F" H 17.64019320 21.90014219 20.24962876 C 18.58999723 22.07182640 20.74736004 S 19.12000838 23.72816955 20.97243228 H 19.31165230 20.07124594 21.20240052 C 19.46755239 21.14586151 21.25619985 H 20.05121015 25.95816589 22.85542845 C 20.53802556 23.15955261 21.76896726 C 20.60634542 21.77040702 21.85291657 C 21.13023345 26.09523279 23.00499456 H 21.34858791 25.87912548 24.05947004 H 21.37894796 27.14630658 22.80393254 H 21.62576332 25.38383968 21.02318930 N 21.66032855 23.75829166 22.30816900 C 21.85080297 21.48171371 22.49509156 C 21.91897049 25.17750852 22.06508235 N 21.98821786 19.00408914 22.57872582 C 22.47653398 20.24269007 22.81460405 C 22.49511945 22.72427874 22.78661847 H 22.99429991 25.34819976 22.12491646 S 23.13125483 17.96315136 23.12217887 H 23.26349940 25.34810166 24.13754182 C 23.76169704 22.72402566 23.47284676 C 23.78218005 20.24250063 23.43878671 N 24.27251287 19.00379997 23.66986981 C 24.33865796 25.17655709 24.19764303 C 24.40654985 21.48122250 23.76203234 N 24.59675862 23.75761129 23.95199089 H 24.63145066 25.38082518 25.24006209 H 24.88114404 27.14643695 23.46344179 H 24.90951240 25.88212921 22.20482435 C 25.12840936 26.09551986 23.25976331 C 25.65138524 21.76923634 24.40373831 C 25.71968551 23.15827209 24.48927330 H 26.20730675 25.95687199 23.40878874 C 26.79079256 21.14405037 24.99857854 H 26.94665332 20.06937025 25.05108696 S 27.13862617 23.72600995 25.28482807 C 27.66887534 22.06943188 25.50756700 H 28.61925707 21.89722804 26.00402897 46 Lattice="51.06642408 0.0 0.0 0.0 51.06642408 0.0 0.0 0.0 51.06642408" Properties=species:S:1:pos:R:3 dft_energy_ryd=-584.38753621 molecule_idx=2273 crystal_idx=1968 pbc="F F F" H 19.36402687 25.59617867 28.22365003 H 19.76256968 24.12056060 26.38000542 H 20.18956536 26.94157715 30.14343290 C 20.42433644 25.59127335 28.47819418 H 21.03297706 22.91765140 26.73628808 C 20.83773684 23.98423354 26.54837541 C 20.89120443 26.34416792 29.56007244 C 21.30756241 24.82274931 27.70873456 H 21.37271357 24.24646522 25.62277987 C 22.24795486 26.33944451 29.89694641 H 22.60770971 26.92292455 30.74526818 C 22.66721498 24.85508746 28.06582413 C 23.17200412 25.59370458 29.15101788 N 23.59595698 24.13367107 27.24001849 N 23.91144769 22.80698927 27.39310908 S 24.14767664 26.28463488 25.67533818 C 24.29070762 24.60206640 26.17017089 C 24.64225048 25.58694684 29.47960377 H 24.83311859 26.16096384 30.39487664 N 24.76449918 22.52860984 26.45052079 H 25.00740514 24.55943914 29.62543767 N 25.03154120 23.61654943 25.66350731 H 25.23876181 26.02978267 28.66555750 S 25.55167620 26.37545367 24.18325614 C 27.03916513 26.42058052 25.12328917 N 27.22179028 26.56312442 26.43621325 H 27.10895924 23.64001316 23.88490671 H 27.87269280 28.84335551 23.39793938 H 28.28732298 22.66032942 22.96980202 N 28.24621350 26.28988622 24.51387636 C 28.14591974 23.60385007 23.51166037 C 28.45699128 24.77167161 22.61343588 C 28.51809800 26.08487639 23.11576225 H 28.65458454 23.59849467 20.82119683 N 28.57854332 26.52003073 26.61295037 C 28.69502138 24.60402033 21.24119295 C 28.79527599 27.20972703 22.31857268 C 28.82990324 28.59396446 22.91433372 C 28.98211902 25.69861864 20.42150924 H 29.02531222 29.34188699 22.13625363 C 29.02978672 26.98992816 20.95467328 H 29.17095621 25.54455233 19.35844670 H 28.80261513 23.60203672 24.39379395 H 29.25018831 27.84370345 20.31187123 N 29.21229635 26.36508907 25.48666767 H 29.60976550 28.67527355 23.68580523 34 Lattice="32.14408428 0.0 0.0 0.0 32.14408428 0.0 0.0 0.0 32.14408428" Properties=species:S:1:pos:R:3 dft_energy_ryd=-412.40818497 molecule_idx=2274 crystal_idx=1969 pbc="F F F" H 12.60758401 16.76024382 -14.21774548 H 12.62763936 15.35174053 -13.10234673 H 13.05945899 16.98706005 -12.49260546 C 13.11123115 16.30925783 -13.35021950 H 14.05370008 14.32827975 -14.70402460 N 14.52053814 16.07399804 -13.67336339 O 14.19165617 16.96483162 -16.33150511 H 14.58008183 14.85414336 -19.22884377 C 14.63602667 15.81830239 -16.16055089 C 14.77399196 15.16027382 -14.76835379 N 15.07850762 15.01784071 -17.17615588 H 14.84083358 16.50493888 -18.59603362 H 15.57997313 14.16860836 -16.92355173 C 15.20037983 15.46643675 -18.56228854 O 15.25694589 17.61794271 -12.13479280 C 15.49719941 16.82557223 -13.05980312 H 15.78002758 14.72199312 -14.69257501 H 16.36133776 17.41927175 -17.44862339 C 16.64417012 15.31558256 -19.08130057 O 16.88434326 14.52359732 -20.00664629 C 16.94091898 16.67489655 -13.57900092 H 16.56170765 17.97287129 -15.21768740 H 17.30034846 15.63641485 -13.54526240 N 17.06305347 17.12349130 -14.96535026 C 17.36737856 16.98107489 -17.37302353 C 17.50493702 16.32279192 -15.98077202 H 17.56119742 17.28708906 -12.91251280 O 17.94947078 15.17637291 -15.80982482 N 17.62074748 16.06734219 -18.46804717 H 18.08766803 17.81312946 -17.43735082 C 19.03008048 15.83209268 -18.79105714 H 19.08188782 15.15429153 -19.64868061 H 19.51368786 16.78955224 -19.03893868 H 19.53369925 15.38108329 -17.92357172 25 Lattice="32.91952104 0.0 0.0 0.0 32.91952104 0.0 0.0 0.0 32.91952104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-310.37689112 molecule_idx=2275 crystal_idx=1970 pbc="F F F" O 13.31057943 17.30114741 -19.24641192 H 13.19778321 17.26945225 -18.24489913 H 14.32743904 18.48610316 -16.56379611 N 14.42711970 17.53822335 -16.92938131 H 14.73912080 16.94750564 -16.15323715 C 14.64840598 17.48265476 -19.38783069 C 15.40509918 17.49803078 -18.04091992 H 15.64594833 15.34178874 -18.12908289 O 15.20766121 17.58417319 -20.46999384 H 15.90995771 14.33659939 -16.04647354 H 16.07096020 18.37523380 -18.04398434 C 16.28458237 16.22509744 -17.97351559 H 16.31526502 13.35789568 -14.02828154 C 16.66834316 15.07069158 -15.75997334 H 16.98693162 16.27317536 -18.81705716 C 17.00830209 16.09868104 -16.65391198 O 16.99034604 13.93336129 -13.62279036 C 17.29328203 14.93963732 -14.51475471 C 17.98969889 17.02085685 -16.26539808 H 18.27134568 17.83384082 -16.93560486 C 18.28152257 15.87036833 -14.13693474 C 18.61527574 16.90338180 -15.02017650 O 18.87351621 15.70277422 -12.90275892 H 19.38075413 17.62282967 -14.72129443 H 19.55551318 16.39124963 -12.79629042 32 Lattice="35.16946776 0.0 0.0 0.0 35.16946776 0.0 0.0 0.0 35.16946776" Properties=species:S:1:pos:R:3 dft_energy_ryd=-301.86970711 molecule_idx=2276 crystal_idx=1971 pbc="F F F" H 14.15445352 16.47403932 -17.27382820 O 14.14176658 14.54788514 -16.62123721 H 14.57430348 13.99837211 -15.94214818 H 14.50791627 16.31175891 -15.53532465 C 14.71066571 15.88677413 -16.53251521 H 14.75943193 13.95223803 -18.39878288 H 14.95660601 16.06361715 -19.38067509 O 15.24502757 13.98488474 -19.25482159 C 15.77277155 15.31592271 -19.34830010 H 16.04382654 17.76302006 -18.08231608 C 16.19311265 15.91387761 -16.82174678 H 16.30840876 15.37024950 -20.30698126 C 16.72075634 15.63793498 -18.20767408 C 16.75869654 17.06249200 -17.64914622 H 16.84967982 15.59390334 -16.00887415 H 17.68548300 15.12743750 -18.23403540 C 18.07937924 17.63375343 -17.25978284 O 18.20878799 18.89094257 -17.77707762 H 18.26688554 21.45525694 -18.00618476 H 18.68450753 20.53362011 -15.69520691 O 18.92000062 17.04085116 -16.58477136 H 19.07937201 20.72256563 -19.41925590 C 19.18480529 20.96112104 -18.35213731 C 19.45089428 19.69145154 -17.54363644 C 19.58014227 20.00644740 -16.05260284 H 19.72200404 19.08837864 -15.47149291 H 20.02787442 21.65448225 -18.22804459 H 20.45025480 20.66126791 -15.90146872 H 20.50830570 18.65834120 -19.13330290 C 20.67625761 18.95467768 -18.08862449 H 20.90410222 18.06618380 -17.49097127 H 21.53633974 19.63907104 -18.05985162 13 Lattice="25.8535368 0.0 0.0 0.0 25.8535368 0.0 0.0 0.0 25.8535368" Properties=species:S:1:pos:R:3 dft_energy_ryd=-204.64677995 molecule_idx=2277 crystal_idx=1972 pbc="F F F" H 9.48594156 13.72001795 -13.93972088 N 10.35026009 13.82022385 -13.41656898 H 10.36864979 14.41860317 -12.59776424 O 11.39604127 12.26387981 -14.73773751 C 11.42403236 13.03879933 -13.77125066 C 12.62055129 13.20783347 -12.88843454 H 12.61227442 13.96341093 -12.09828506 H 13.72878352 11.66334179 -13.81185015 C 13.70327237 12.43159505 -13.03848523 O 15.03117712 13.44557988 -11.28578912 C 14.88463962 12.59620357 -12.16022512 O 15.83922594 11.64813686 -12.44910095 H 16.58863993 11.81586359 -11.83827680 20 Lattice="27.929853 0.0 0.0 0.0 27.929853 0.0 0.0 0.0 27.929853" Properties=species:S:1:pos:R:3 dft_energy_ryd=-240.05585886 molecule_idx=2278 crystal_idx=1973 pbc="F F F" O 11.07920366 16.61838220 -12.57169191 O 11.07991340 16.33024136 -14.95606940 N 11.59937822 16.05869673 -13.53014247 N 11.80908142 15.59943350 -15.83340760 C 12.59976486 15.17935274 -13.72142358 C 12.71270062 14.91545714 -15.12067956 C 13.43870540 14.55960182 -12.76406197 H 13.32209455 14.78190827 -11.70360557 C 13.71283687 14.00990624 -15.57393192 H 13.82372337 13.80949809 -16.63971160 C 14.38842217 13.67092954 -13.22020354 C 14.53310320 13.40452707 -14.64663974 H 15.04989908 13.24254438 -11.21155716 C 15.28451879 12.95545576 -12.24411754 H 15.57655019 12.31635606 -16.18819651 C 15.60994253 12.45423782 -15.10093550 H 15.17075945 11.86400585 -12.33804353 H 15.50448804 11.47077069 -14.61866600 H 16.34542994 13.17879714 -12.43540688 H 16.60948735 12.82990076 -14.83151120 42 Lattice="45.86888628 0.0 0.0 0.0 45.86888628 0.0 0.0 0.0 45.86888628" Properties=species:S:1:pos:R:3 dft_energy_ryd=-415.07784257 molecule_idx=2279 crystal_idx=1974 pbc="F F F" H 19.57863344 21.43544536 17.53644210 H 20.52106565 19.97922020 17.15621520 C 20.54650410 21.07881278 17.15274971 H 20.63883747 21.41093261 16.10886312 H 20.63373936 21.52595129 19.89609169 H 21.67888797 21.89537610 22.20963731 H 21.58214078 20.07634838 19.55138195 C 21.59633101 21.17746896 19.48407262 C 21.70055871 21.60183675 18.01389649 H 21.72845393 22.70307610 17.96568040 O 21.91781755 25.35981448 26.58655541 H 22.11293352 26.30759703 26.69720034 H 22.14072489 22.80860318 26.09870960 H 22.11258629 23.72414948 28.28199605 H 22.59721310 24.38003038 24.16601149 C 22.62356207 21.47256262 21.83009342 H 22.60216706 20.39050206 22.03536466 H 22.66275218 21.25167352 17.60402813 C 22.74580059 21.74021331 20.32489697 H 22.79731491 22.83163090 20.16551518 H 22.77003914 26.85106027 24.45621675 O 22.83868060 23.11125711 28.05434133 C 23.01137560 23.23254226 26.63615107 C 23.15776819 24.70094768 26.23123026 O 23.55488453 22.05544551 23.99252086 C 23.43901013 24.81929770 24.72927921 C 23.78390554 22.12286663 22.56580058 H 23.87430615 23.18076251 22.26621826 H 23.70024150 21.33048591 19.95257934 C 23.66885285 26.24947945 24.25916576 H 23.99829543 25.14607834 26.78866629 H 23.84936359 26.24364188 23.16928456 O 24.18468043 21.05209639 26.49453898 C 24.27005834 22.45404863 26.22589971 H 23.54483538 20.69015040 25.85074789 C 24.58176251 22.70229472 24.73729073 O 24.66845646 24.10113206 24.42801465 H 24.74236106 21.62314164 22.32962555 O 24.75308910 26.88680744 24.95589075 H 25.11605520 22.82210022 26.82356769 H 25.57119237 22.29655916 24.46287769 H 25.52542293 26.29922011 24.84735180 36 Lattice="50.999744879999994 0.0 0.0 0.0 50.999744879999994 0.0 0.0 0.0 50.999744879999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-388.36750108 molecule_idx=2280 crystal_idx=1975 pbc="F F F" H 20.23151136 24.00571395 19.59434432 C 21.09838485 24.44889941 20.07436968 H 21.31792930 23.46424876 22.09490059 C 21.61838534 24.15165573 21.31319566 N 21.83294905 25.45182871 19.45972234 N 22.69994440 25.01216506 21.48170306 C 22.77842668 25.77303551 20.32655978 C 23.52035724 25.11661114 22.63167197 H 23.56711969 26.50428087 20.17802870 H 23.61351257 27.26909667 22.61084637 H 23.63129046 22.96777115 22.95268256 C 23.93305143 26.35096004 23.10511806 C 23.92987149 23.95083516 23.32940808 N 24.67450394 23.97326433 24.42811138 C 24.74055577 26.40941727 24.26061281 H 24.89447711 28.58111087 24.28863543 C 25.08431851 25.17914046 24.90735139 C 25.18563781 27.66171027 24.79949908 C 25.89652973 25.22565925 26.11470850 C 25.95540187 27.70445481 25.92715748 N 26.21998368 24.06204422 26.74078765 H 26.29432148 28.66024850 26.33033755 C 26.33310671 26.49813907 26.60597090 C 26.97596904 24.11964982 27.82941584 C 27.12632478 26.52459339 27.77314725 H 27.24657020 23.16806526 28.29627760 H 27.44652231 23.62409859 30.63965805 H 27.45869577 27.47792234 28.18589960 C 27.45968063 25.32980710 28.39126664 C 28.21086620 24.39348208 30.59502167 N 28.28310759 25.29286256 29.54203226 N 29.13472270 24.63063891 31.51050223 C 29.33948937 26.15268583 29.83323994 H 29.63912648 26.93318014 29.14450441 C 29.84845599 25.72129242 31.03601128 H 30.69466015 26.12519226 31.58306175 36 Lattice="50.999744879999994 0.0 0.0 0.0 50.999744879999994 0.0 0.0 0.0 50.999744879999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-388.36750108 molecule_idx=2281 crystal_idx=1975 pbc="F F F" H 20.23151136 26.98960616 19.59434432 C 21.09838485 26.54642070 20.07436968 H 21.31792930 27.53107135 22.09490059 C 21.61838534 26.84366438 21.31319566 N 21.83294905 25.54349140 19.45972234 N 22.69994440 25.98315505 21.48170306 C 22.77842668 25.22228460 20.32655978 C 23.52035724 25.87870897 22.63167197 H 23.56711969 24.49103924 20.17802870 H 23.61351257 23.72622344 22.61084637 H 23.63129046 28.02754896 22.95268256 C 23.93305143 24.64436007 23.10511806 C 23.92987149 27.04448495 23.32940808 N 24.67450394 27.02205578 24.42811138 C 24.74055577 24.58590284 24.26061281 H 24.89447711 22.41420924 24.28863543 C 25.08431851 25.81617965 24.90735139 C 25.18563781 23.33360984 24.79949908 C 25.89652973 25.76966086 26.11470850 C 25.95540187 23.29086530 25.92715748 N 26.21998368 26.93327589 26.74078765 H 26.29432148 22.33507161 26.33033755 C 26.33310671 24.49718104 26.60597090 C 26.97596904 26.87567029 27.82941584 C 27.12632478 24.47072672 27.77314725 H 27.24657020 27.82725485 28.29627760 H 27.44652231 27.37122152 30.63965805 H 27.45869577 23.51739777 28.18589960 C 27.45968063 25.66551301 28.39126664 C 28.21086620 26.60183803 30.59502167 N 28.28310759 25.70245755 29.54203226 N 29.13472270 26.36468120 31.51050223 C 29.33948937 24.84263428 29.83323994 H 29.63912648 24.06213997 29.14450441 C 29.84845599 25.27402769 31.03601128 H 30.69466015 24.87012785 31.58306175 17 Lattice="29.51946396 0.0 0.0 0.0 29.51946396 0.0 0.0 0.0 29.51946396" Properties=species:S:1:pos:R:3 dft_energy_ryd=-233.01049088 molecule_idx=2282 crystal_idx=1976 pbc="F F F" H 11.22690250 14.74756102 -14.18059015 H 11.21699799 15.49876551 -12.56326794 C 11.84700609 14.99266192 -13.30841821 H 12.66332718 16.82858021 -14.16846434 H 12.22292168 14.05699796 -12.87285581 C 13.00397449 15.89626988 -13.69533611 H 13.65186924 16.14691395 -12.84583861 O 13.80435406 15.18493036 -14.70361090 O 15.21426423 13.73679422 -16.50965766 C 15.14797586 15.22335726 -14.54602279 C 15.81532532 14.36604782 -15.65233618 O 15.76349001 15.81834677 -13.67423078 O 17.16216534 14.42085977 -15.51373343 H 17.75835319 12.56327961 -16.28404607 H 17.53975332 13.84972693 -17.50791158 C 17.89861110 13.63185768 -16.49345139 H 18.94597342 13.92031411 -16.36349312 14 Lattice="23.50881036 0.0 0.0 0.0 23.50881036 0.0 0.0 0.0 23.50881036" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.32938748 molecule_idx=2283 crystal_idx=1977 pbc="F F F" H 9.16370479 10.34922005 -9.37804474 O 9.79078341 10.15659010 -11.59327994 O 9.92487409 10.96307828 -9.46290902 C 10.33695892 10.88232181 -10.77185538 H 11.17664107 12.00946875 -13.16741749 H 11.25168441 12.81152482 -10.73980644 C 11.52072144 11.78425804 -11.02684509 C 11.98507527 11.72153719 -12.47895267 H 12.25411437 10.69427038 -12.76599055 H 12.32915675 11.49632808 -10.33837986 C 13.16884447 12.62348744 -12.73393310 O 13.58092171 12.54271959 -14.04288953 O 13.71500967 13.34919650 -11.91252531 H 14.34209097 13.15658033 -14.12775228 26 Lattice="37.262294999999995 0.0 0.0 0.0 37.262294999999995 0.0 0.0 0.0 37.262294999999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-261.27825048 molecule_idx=2284 crystal_idx=1977 pbc="F F F" N 15.41317017 15.43181598 20.73288184 H 15.68501937 15.58292032 22.87038691 H 15.82920316 15.91385188 18.68381405 C 16.00962055 16.07255929 19.74177015 C 15.99295691 15.93076338 21.88936428 H 16.48648372 17.78972779 17.68800058 N 16.96013764 16.97154063 20.19896328 C 16.94912090 16.87203725 21.58829628 C 17.43116488 18.14132062 18.09914027 H 17.59261724 17.48356536 22.20777424 C 17.79547146 17.80649725 19.41194162 H 17.94572864 19.22316776 16.31519442 C 18.25637997 18.95271972 17.32268549 C 18.99985655 18.30315460 19.93346671 H 19.31050106 18.03266933 20.94091000 C 19.46071091 19.44941434 17.84423618 H 19.66307900 19.77225278 15.04829288 C 19.82513841 19.11454044 19.15695038 C 20.30664613 20.38375574 15.66771432 N 20.29585541 20.28440200 17.05704803 H 20.76984277 19.46608389 19.56797530 C 21.26265546 21.32515504 15.36642152 C 21.24628266 21.18356893 17.51401741 H 21.42673018 21.34243142 18.57192053 H 21.57033624 21.67298411 14.38530053 N 21.84250905 21.82431865 16.52275125 28 Lattice="44.367757559999994 0.0 0.0 0.0 44.367757559999994 0.0 0.0 0.0 44.367757559999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-443.02987536 molecule_idx=2285 crystal_idx=1978 pbc="F F F" H 15.87604266 20.83667188 -22.69665120 H 16.52897835 22.48895171 -24.45279240 C 16.90548481 21.18883286 -22.76370535 C 17.27059915 22.11748887 -23.74472375 H 17.59795543 19.99832022 -21.09478183 C 17.87235250 20.72033633 -21.86503860 C 18.58527782 22.57773540 -23.82010719 H 18.86250520 23.30046014 -24.58798331 C 19.18725921 21.18157017 -21.93966540 C 19.57039971 22.12313300 -22.91943570 H 19.91751898 20.81563702 -21.21860038 C 20.95308622 22.64277299 -22.99286846 S 21.32813985 23.99370698 -23.99098677 H 21.87331235 21.20884555 -21.68744985 C 22.01839004 22.10543999 -22.28848068 H 23.29606184 21.22344514 -20.16056976 C 23.32442395 22.64481857 -22.38171638 S 23.58567300 23.98180263 -23.49234558 N 24.16773696 21.09982028 -20.67723480 C 24.40454439 22.14416208 -21.60463826 H 24.93818267 20.98482030 -20.01519333 C 25.69197130 22.66546612 -21.80596393 S 25.90208987 23.91113867 -22.94631576 S 27.01730792 21.98114296 -20.86905647 H 28.10838076 24.14677462 -20.94836011 C 28.38182049 23.11851726 -21.21500999 H 28.66253387 23.06609965 -22.27387237 H 29.21381410 22.77393211 -20.58829592 19 Lattice="25.146261 0.0 0.0 0.0 25.146261 0.0 0.0 0.0 25.146261" Properties=species:S:1:pos:R:3 dft_energy_ryd=-235.55260467 molecule_idx=2286 crystal_idx=1979 pbc="F F F" O 9.97959444 12.90014971 -11.98693799 H 10.66557877 15.31424996 -11.72383073 H 10.19055226 11.38431717 -13.07655888 H 10.81430009 9.84357801 -13.70662609 N 10.97085946 10.80089115 -13.40320085 C 11.14332642 13.34975086 -12.04418251 N 11.43310549 14.66354476 -11.85119619 H 12.37408560 14.97729103 -12.08954075 C 12.20679299 11.08104614 -12.90454300 C 12.36899703 12.47388606 -12.28831638 O 13.16732404 10.29351126 -12.97059720 H 13.39987598 13.22874860 -10.43636106 N 13.59167287 13.28140572 -12.59658151 C 13.53214600 12.59515019 -11.31673311 H 14.10914942 12.99518677 -14.60913717 H 14.12203562 11.68058466 -11.20349987 C 14.54526878 12.81524258 -13.61713277 H 14.79539949 11.74967730 -13.52031100 H 15.44884170 13.43069446 -13.51361932 14 Lattice="22.46274072 0.0 0.0 0.0 22.46274072 0.0 0.0 0.0 22.46274072" Properties=species:S:1:pos:R:3 dft_energy_ryd=-274.25583599 molecule_idx=2287 crystal_idx=1980 pbc="F F F" H 9.70118326 9.09940938 -12.82872123 O 10.07366939 11.32530699 -8.72982545 H 10.16164511 10.35174156 -13.96447167 N 10.16804594 9.97785005 -13.02500860 N 10.73373070 10.06243716 -10.80906175 C 10.76523080 10.65211125 -12.00050463 S 11.20209163 10.76421113 -9.44877322 H 11.42057180 12.30125635 -13.29901479 C 11.41198501 11.90448331 -12.28728497 C 12.07431469 12.56851539 -11.29255472 O 12.13592365 9.92809461 -8.72447276 N 12.13146488 12.12061135 -10.01222928 H 12.61324302 13.49572184 -11.49147673 H 12.61272145 12.65407100 -9.29242155 19 Lattice="27.16119 0.0 0.0 0.0 27.16119 0.0 0.0 0.0 27.16119" Properties=species:S:1:pos:R:3 dft_energy_ryd=-286.28559249 molecule_idx=2288 crystal_idx=1981 pbc="F F F" H 10.52278099 12.21676299 -12.60048773 H 11.01542248 14.07638155 -14.02807877 N 11.51959743 12.08585291 -12.47183354 H 11.93960811 11.32725330 -11.89371200 N 12.00533264 13.91684387 -13.85319757 O 12.35731926 15.68447737 -15.26320090 C 12.42878538 12.88281021 -13.05715547 C 12.84963682 14.81012640 -14.54501645 O 13.55602009 10.79539603 -11.42974418 C 13.80982901 12.68274879 -12.87610738 N 14.20579275 14.61060582 -14.33857612 C 14.29218408 11.61496329 -12.03797931 H 14.59997666 16.40250559 -15.33700945 C 14.76430361 13.55832379 -13.54108940 C 15.14812424 15.50948643 -15.02357836 H 15.39407064 11.55003690 -11.94900192 H 15.57878068 15.00792244 -15.90085659 H 15.95934476 15.75616132 -14.33093353 O 15.99571727 13.45396786 -13.46506818 26 Lattice="29.89022148 0.0 0.0 0.0 29.89022148 0.0 0.0 0.0 29.89022148" Properties=species:S:1:pos:R:3 dft_energy_ryd=-329.35016051 molecule_idx=2289 crystal_idx=1982 pbc="F F F" H 11.57876495 13.79455421 -13.21008504 H 11.70718061 16.57227651 -13.12105285 C 12.15467459 14.50445265 -13.79175167 C 12.23822734 15.88145771 -13.76806806 N 13.02460212 14.10635898 -14.78800826 H 13.25855637 13.15862660 -15.07133212 N 13.13568913 16.33391477 -14.71908816 C 13.59317436 15.23939991 -15.31574751 H 14.08800644 15.25798652 -17.42800997 C 14.58562163 15.16223165 -16.44899063 H 15.36579200 12.35224703 -13.94921283 N 15.22302222 13.83372628 -16.42926345 N 15.56178358 16.24831927 -16.36123257 H 15.45932195 17.49811297 -13.85650791 H 15.75697824 13.72003909 -17.29821779 H 16.18372756 16.19803150 -17.17625871 N 16.16796374 13.75654323 -15.33948167 C 16.15777189 12.43201592 -14.71457085 N 16.35172856 16.11269339 -15.18239942 H 15.98173788 11.70188711 -15.51440726 C 16.40710815 17.35341004 -14.39745567 C 16.51053013 14.87631645 -14.58335244 H 16.54776761 18.17633142 -15.10793540 H 17.12013180 12.24510981 -14.22877791 H 17.24370789 17.30011331 -13.69488124 S 17.11974270 14.70715710 -13.02722383 11 Lattice="20.460935879999997 0.0 0.0 0.0 20.460935879999997 0.0 0.0 0.0 20.460935879999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-205.39601993 molecule_idx=2290 crystal_idx=1983 pbc="F F F" H 8.55808440 9.15059154 -10.87368878 O 9.16859152 11.50961132 -12.26755207 C 9.43521420 9.46515480 -10.32239097 H 9.62816066 7.91074314 -8.88162902 N 9.95872780 8.78621028 -9.27556404 N 10.12262584 11.60218472 -11.47016296 C 10.26219767 10.57231141 -10.47259448 O 10.96967743 12.51435092 -11.46683138 N 11.06585022 9.37018176 -8.73344977 C 11.25452574 10.47109543 -9.46838221 H 12.07705909 11.14827926 -9.26846896 24 Lattice="28.18508616 0.0 0.0 0.0 28.18508616 0.0 0.0 0.0 28.18508616" Properties=species:S:1:pos:R:3 dft_energy_ryd=-322.63241222 molecule_idx=2291 crystal_idx=1984 pbc="F F F" H 11.96511977 15.57029281 -15.06057751 O 12.42612155 13.92145747 -12.16066033 H 12.50872315 15.94544035 -13.41288727 C 12.83971198 15.58668049 -14.39999059 C 13.11666110 13.41885577 -13.04368495 H 12.86724986 11.33466554 -13.48812189 H 13.25384191 14.00587560 -16.43472176 H 12.95346854 12.51055995 -15.53698466 H 13.62803009 11.66818694 -11.91509556 C 13.55248103 14.24276683 -14.27080302 C 13.57709373 13.41154223 -15.56719773 C 13.59154454 11.97997831 -12.96505459 O 13.75210780 17.62689415 -15.44656722 C 13.89338881 16.53530509 -14.94093101 H 14.56665831 11.83071935 -13.44912420 C 15.02867511 13.01464027 -15.78650990 C 15.07272998 14.66616969 -14.13301497 H 15.04940608 15.38187301 -12.10318571 O 15.15746947 15.97234557 -14.75826632 O 15.48393546 12.19204814 -16.54848246 C 15.66731469 14.73796779 -12.74196361 H 15.71817280 13.73568996 -12.29739786 O 15.84239464 13.74875082 -14.92443820 H 16.67974176 15.15333612 -12.80638084 24 Lattice="28.18508616 0.0 0.0 0.0 28.18508616 0.0 0.0 0.0 28.18508616" Properties=species:S:1:pos:R:3 dft_energy_ryd=-322.63241222 molecule_idx=2292 crystal_idx=1984 pbc="F F F" H 11.96511977 12.61237738 -15.06057751 O 12.42612155 14.26121272 -12.16066033 H 12.50872315 12.23722984 -13.41288727 C 12.83971198 12.59598970 -14.39999059 C 13.11666110 14.76381442 -13.04368495 H 13.25384191 14.17679459 -16.43472176 H 12.86724986 16.84800465 -13.48812189 H 12.95346854 15.67211024 -15.53698466 H 13.62803009 16.51448325 -11.91509556 C 13.55248103 13.93990336 -14.27080302 C 13.57709373 14.77112796 -15.56719773 C 13.59154454 16.20269188 -12.96505459 O 13.75210780 10.55577604 -15.44656722 C 13.89338881 11.64736510 -14.94093101 H 14.56665831 16.35195084 -13.44912420 C 15.02867511 15.16802992 -15.78650990 C 15.07272998 13.51650050 -14.13301497 H 15.04940608 12.80079718 -12.10318571 O 15.15746947 12.21032462 -14.75826632 O 15.48393546 15.99062205 -16.54848246 C 15.66731469 13.44470240 -12.74196361 H 15.71817280 14.44698023 -12.29739786 O 15.84239464 14.43391937 -14.92443820 H 16.67974176 13.02933407 -12.80638084 16 Lattice="25.9805448 0.0 0.0 0.0 25.9805448 0.0 0.0 0.0 25.9805448" Properties=species:S:1:pos:R:3 dft_energy_ryd=-268.81515758 molecule_idx=2293 crystal_idx=1985 pbc="F F F" O 12.32032713 10.20205860 -12.15804165 H 12.13673173 12.17922736 -10.67723687 H 12.36576793 14.64184000 -10.20882118 C 12.47931254 12.88230081 -11.43404964 N 12.70894124 11.01957226 -13.01779430 C 12.60835661 14.24199436 -11.19241831 C 12.80808110 12.40081039 -12.70997080 N 13.02474060 10.53940122 -14.22573211 C 13.05727262 15.11009448 -12.21761684 H 13.15499617 16.17564209 -12.00996102 C 13.25784409 13.24516872 -13.74951211 C 13.37521073 14.63037554 -13.47689513 N 13.46690999 11.48773078 -15.18509250 N 13.58877609 12.79470404 -14.99857851 H 13.71820022 15.28445080 -14.27721221 O 13.74611445 10.98221172 -16.27864992 24 Lattice="31.52798964 0.0 0.0 0.0 31.52798964 0.0 0.0 0.0 31.52798964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-241.86886996 molecule_idx=2294 crystal_idx=1986 pbc="F F F" H 14.53953571 16.22788007 -20.10496097 N 14.66105213 15.58273273 -19.31513949 H 14.62467717 13.54936334 -18.36119909 N 14.85061037 13.28171574 -17.40305605 H 14.82158507 12.31961108 -17.08730598 C 15.08128499 16.18752984 -18.26126720 H 15.13277652 18.63006442 -16.39727159 C 15.26272216 14.25051651 -16.54392200 C 15.36201071 15.59385881 -16.96897122 O 15.35207171 17.55758221 -18.17516174 N 15.57415235 13.91599995 -15.26985192 H 15.80477586 13.46993197 -12.81408075 C 15.80057095 16.56784968 -16.08075957 C 15.81551273 17.87802207 -16.82476116 H 15.89415840 17.44473075 -12.96847712 C 15.98950369 14.88007822 -14.41927877 H 16.03797638 15.16608977 -12.27024429 C 16.13647199 16.24930695 -14.76586073 C 16.31919448 14.41562126 -13.02243241 C 16.61911433 17.28550690 -13.78290329 H 16.78047767 18.25269071 -14.27772753 H 16.82270890 18.31841940 -16.90530146 H 17.40367779 14.24101005 -12.92251295 H 17.56678477 16.98729449 -13.31095958 18 Lattice="27.99012888 0.0 0.0 0.0 27.99012888 0.0 0.0 0.0 27.99012888" Properties=species:S:1:pos:R:3 dft_energy_ryd=-184.01600986 molecule_idx=2295 crystal_idx=1987 pbc="F F F" H 11.97124698 15.13481461 -17.06629035 H 11.89704744 12.01123960 -14.51346322 N 11.99745414 14.35758118 -16.38797535 C 12.74999764 12.44780153 -13.99378272 H 12.93475238 10.87627207 -12.51839257 C 12.94628036 14.57531016 -15.54421162 C 13.33757243 11.82263130 -12.88111467 C 13.29100219 13.65487528 -14.42045135 H 15.81792592 17.14681111 -14.77441077 N 13.83415137 15.68357116 -15.52126413 C 14.43492256 12.39721479 -12.22128678 C 14.38476242 14.23378778 -13.75686127 C 14.65318177 15.48500731 -14.50433742 H 14.87149990 11.88591694 -11.36265953 C 14.97420169 13.62087098 -12.65252580 N 15.63832394 16.35212727 -14.16970604 H 15.82290210 14.06345315 -12.12852133 H 16.31005441 16.11799345 -13.45002479 10 Lattice="19.83822624 0.0 0.0 0.0 19.83822624 0.0 0.0 0.0 19.83822624" Properties=species:S:1:pos:R:3 dft_energy_ryd=-243.46875883 molecule_idx=2296 crystal_idx=1988 pbc="F F F" H 7.83087821 8.21010237 -9.21006260 H 8.04490233 8.19795806 -10.90653053 N 8.11751542 8.72507670 -10.03766349 C 9.26940479 9.47767203 -9.93309227 S 9.74722100 10.25551884 -8.42868692 N 10.03970933 9.74062512 -10.95960387 N 11.03293859 10.60100961 -10.56153421 C 11.12579828 11.02866786 -9.26612092 H 11.71091853 10.89912377 -11.25849222 S 12.25484402 12.03837614 -8.61234348 26 Lattice="39.012941520000005 0.0 0.0 0.0 39.012941520000005 0.0 0.0 0.0 39.012941520000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-456.48051888 molecule_idx=2297 crystal_idx=1989 pbc="F F F" H 15.23565675 18.97062605 -16.07117170 H 15.44398111 20.75014367 -16.03179430 O 15.92042630 19.49720479 -18.41478476 C 15.91460142 19.78675446 -15.79621112 H 16.20274523 19.73308061 -14.74271670 H 16.31332466 19.35716497 -19.88020178 O 17.01854808 19.30643159 -20.64085618 C 17.04965436 19.52676753 -17.85586765 O 17.17316453 19.66362652 -16.52770174 C 18.17950089 19.35239226 -20.01921667 C 18.30003131 19.43417635 -18.63022701 O 19.14261345 19.25841985 -22.18593505 C 19.37624221 19.32826266 -20.97655460 C 19.63475432 19.42103531 -18.02409438 O 19.86792657 19.39900226 -16.81251223 C 20.70959233 19.40695522 -20.37312157 C 20.83130346 19.43592736 -18.98230218 O 21.83454827 19.43295271 -22.48834593 C 21.95732932 19.46222916 -21.15357196 O 21.99320848 19.48504885 -18.36209216 H 22.69610019 19.51068163 -19.12765463 H 22.80939158 19.40049393 -24.27259623 O 23.08552527 19.53865943 -20.59671483 C 23.09509187 19.50381607 -23.22225936 H 23.57866951 20.47029734 -23.03227327 H 23.76016807 18.69194891 -22.90332154 21 Lattice="30.779595 0.0 0.0 0.0 30.779595 0.0 0.0 0.0 30.779595" Properties=species:S:1:pos:R:3 dft_energy_ryd=-265.84663281 molecule_idx=2298 crystal_idx=1990 pbc="F F F" S 13.77634684 12.80328174 -14.64036065 H 13.57271900 14.55667555 -13.02728810 N 13.95380247 15.47243214 -13.31300992 H 13.88560735 16.33775715 -12.78683472 C 14.56705951 14.21032337 -15.26162327 C 14.51030305 15.46471806 -14.52164865 H 14.64894219 18.53706469 -14.76163714 H 14.91550937 12.36738264 -16.67422613 N 15.11769832 17.77010375 -14.27202777 N 15.26248953 14.31665768 -16.40059016 N 14.98845251 16.61237985 -15.06081865 N 15.27574691 13.21223040 -17.15384712 H 15.51485447 16.49540082 -15.93368363 H 16.05671468 12.24058772 -18.81834614 H 16.31411591 14.00697750 -18.78418204 C 16.30069769 13.09432155 -18.17275683 H 16.55676717 19.08527907 -13.51343357 C 16.53002462 18.11079535 -14.01824599 H 17.13188093 18.16792376 -14.94375450 H 16.97053446 17.35411024 -13.35622476 H 17.30765252 12.94151640 -17.74337970 22 Lattice="45.58280076 0.0 0.0 0.0 45.58280076 0.0 0.0 0.0 45.58280076" Properties=species:S:1:pos:R:3 dft_energy_ryd=-496.40042487 molecule_idx=2299 crystal_idx=1991 pbc="F F F" H 18.58800178 20.04626667 18.62210783 C 19.35552525 20.13032420 19.39342240 H 19.45776147 18.00968771 19.84525562 N 19.80855918 21.37904616 19.66215879 C 19.83395739 19.00951769 20.06904208 C 20.73030300 21.47128351 20.61544878 N 20.77934525 19.10139245 21.03657877 C 21.21761170 20.32729057 21.30675833 S 21.40262261 23.02607622 21.08180917 C 22.41974559 22.37789446 22.37537967 S 22.42785752 20.61539131 22.54999142 S 23.13926265 24.95173663 23.01713997 C 23.14738096 23.18923203 23.19174494 S 24.16448893 22.54105156 24.48532924 C 24.34950203 25.23983754 24.26037803 N 24.78777056 26.46573353 24.53055899 C 24.83681793 24.09584374 24.95167718 C 25.73316991 26.55760704 25.49808608 N 25.75857098 24.18807524 25.90496254 H 26.10937274 27.55743916 25.72186311 C 26.21160892 25.43679892 26.17369614 H 26.97914330 25.52085318 26.94499044 16 Lattice="29.86011 0.0 0.0 0.0 29.86011 0.0 0.0 0.0 29.86011" Properties=species:S:1:pos:R:3 dft_energy_ryd=-235.50176099 molecule_idx=2300 crystal_idx=1992 pbc="F F F" H 13.09391219 16.42012640 -15.70605765 N 14.14978566 14.98750386 -17.61646253 C 13.89568189 15.77127426 -15.35631209 H 13.75251148 16.40355723 -13.29846333 C 14.55436963 14.94079588 -16.27795094 C 14.26374542 15.75848138 -14.01353682 C 14.42018186 14.44022220 -18.66994276 O 15.27992149 15.85788788 -10.09084756 O 14.57389150 13.99549454 -19.76203071 C 15.43314939 15.41212495 -11.18255466 C 15.58846010 14.09397490 -15.83890856 C 15.29769806 14.91156897 -13.57484106 H 16.10013821 13.44944608 -16.55381819 C 15.95686333 14.08119175 -14.49609732 N 15.70053047 14.86369637 -12.23595745 H 16.75891392 13.43240793 -14.14597293 9 Lattice="16.884126000000002 0.0 0.0 0.0 16.884126000000002 0.0 0.0 0.0 16.884126000000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-172.69992897 molecule_idx=2301 crystal_idx=1993 pbc="F F F" H 6.41520142 9.82717018 -8.26103207 O 6.91143137 7.25516567 -9.52641343 O 7.30540019 10.02844041 -7.89863923 C 7.88363406 7.73932300 -8.98201365 C 8.12110352 9.02170216 -8.21352861 C 9.42109491 7.45243512 -8.69969008 C 9.44993700 8.76338098 -7.97415295 O 10.22077440 6.57358227 -8.95533747 H 10.23670610 9.30408320 -7.45447550 10 Lattice="17.104167359999998 0.0 0.0 0.0 17.104167359999998 0.0 0.0 0.0 17.104167359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-137.79830245 molecule_idx=2302 crystal_idx=1994 pbc="F F F" O 6.63306555 7.93532911 -7.96948320 S 8.13082384 7.85592339 -7.85849177 H 8.39681092 9.91160264 -6.67187365 H 8.28087119 8.39291610 -10.19758110 H 8.30950072 10.18822614 -8.44977242 H 8.51619041 6.63553925 -9.87970875 C 8.74269451 9.56752123 -7.65399615 C 8.77690187 7.65090554 -9.55769056 H 9.84056324 9.57321270 -7.69485175 H 9.86746763 7.78371380 -9.56144055 38 Lattice="36.14377788 0.0 0.0 0.0 36.14377788 0.0 0.0 0.0 36.14377788" Properties=species:S:1:pos:R:3 dft_energy_ryd=-292.71797674 molecule_idx=2303 crystal_idx=1995 pbc="F F F" H 15.25597846 -16.65749900 18.28984800 H 15.49781423 -19.02129162 18.65674467 H 16.13193769 -17.50127667 20.51136042 C 16.29180366 -16.44951426 18.59868596 H 16.27484012 -20.50947354 16.78236212 H 16.32385088 -15.44148950 19.03919357 H 16.15307872 -18.06855260 16.36054862 C 16.57403651 -18.89708198 18.92749558 H 16.84096896 -19.69669857 19.63413408 C 16.74689328 -17.51695447 19.60049343 H 16.95210306 -15.83715380 16.61836617 C 17.25183725 -16.54599124 17.40594538 C 17.31298488 -20.35504367 17.16397185 H 17.48341704 -21.09254371 17.96291594 C 17.19128994 -17.95461459 16.76379656 N 17.44147322 -19.01697948 17.75708233 H 17.10251734 -19.62108620 14.48148158 H 17.93939584 -18.32192515 21.89056631 C 18.19747956 -17.35513707 20.00932280 H 18.17937307 -21.56772870 15.59871382 C 18.30594844 -20.55889692 16.01913438 C 18.09415109 -19.48426303 14.94553273 H 18.64692720 -15.03096646 18.06927553 H 17.96524504 -17.30471854 14.85414460 C 18.17314881 -18.09583334 15.59115716 C 18.64058231 -16.11727647 17.88079233 C 18.65477996 -17.87614352 21.20227585 N 19.08183642 -16.78246749 19.12786293 H 18.84475853 -19.57637165 14.14672912 H 19.42234380 -16.29557138 17.13560751 H 19.32864015 -20.48506182 16.42154083 H 19.19535833 -17.94308178 15.96827520 C 20.04055540 -17.85542857 21.49211965 C 20.49968909 -16.71648861 19.36379759 H 20.40054809 -18.28255396 22.42996972 C 20.93436477 -17.31640267 20.60117700 O 21.23680940 -16.16412054 18.52093944 H 22.00597868 -17.30105672 20.79137850 25 Lattice="29.39986476 0.0 0.0 0.0 29.39986476 0.0 0.0 0.0 29.39986476" Properties=species:S:1:pos:R:3 dft_energy_ryd=-311.39628103 molecule_idx=2304 crystal_idx=1996 pbc="F F F" H 12.25889047 16.37776598 -14.63823692 H 12.32209910 18.08179785 -15.15394007 H 12.93748041 12.17721066 -14.26698230 C 12.91403406 17.25265688 -14.74206555 S 13.14840392 14.16792039 -16.44506937 H 13.29068895 17.54809319 -13.75271235 H 13.68837446 16.61838398 -16.67239882 H 13.58117565 10.52147346 -14.39605092 C 13.84624512 11.56669437 -14.18408569 C 14.06681436 16.92777793 -15.69142677 H 14.52593026 11.99181415 -16.21275108 H 14.23889172 11.62282998 -13.16002989 C 14.48250045 14.46983093 -15.48214182 H 14.73749218 17.78457344 -15.81167291 C 14.89788703 12.05132281 -15.18346859 N 14.87763520 15.79040432 -15.18457265 N 15.26015024 13.46519090 -14.93197388 H 15.82602399 11.48017805 -15.07823940 C 15.94009885 16.04065551 -14.34477925 C 16.36582415 13.67117473 -14.03315919 O 16.16198777 17.37175014 -14.12664886 O 16.95767074 12.69994139 -13.54001568 C 16.68448659 15.04717943 -13.78064666 H 16.92524691 17.45619425 -13.52324408 H 17.51466317 15.26788100 -13.11438303 15 Lattice="27.31211784 0.0 0.0 0.0 27.31211784 0.0 0.0 0.0 27.31211784" Properties=species:S:1:pos:R:3 dft_energy_ryd=-321.60963158 molecule_idx=2305 crystal_idx=1997 pbc="F F F" S 12.13058387 11.80631503 -15.17209219 H 12.17652484 11.95098572 -12.20220450 C 12.96266564 12.82249370 -14.02451086 C 12.83364318 12.70633591 -12.63162482 C 12.76534370 12.52494058 -16.65089133 S 12.35626563 12.01948220 -18.15533367 C 13.80795422 13.81312858 -14.58152255 C 13.54678776 13.56563365 -11.80157768 H 13.46045704 13.48367139 -10.71966133 S 13.88204456 13.84711989 -16.32909999 C 14.51580641 14.68589040 -13.75030644 C 14.38741476 14.55652028 -12.35513220 H 15.16007117 15.45731073 -14.16926003 C 15.11474213 15.43210391 -11.49016932 N 15.71442576 16.14279880 -10.78134377 15 Lattice="27.31211784 0.0 0.0 0.0 27.31211784 0.0 0.0 0.0 27.31211784" Properties=species:S:1:pos:R:3 dft_energy_ryd=-321.60963158 molecule_idx=2306 crystal_idx=1997 pbc="F F F" N 11.59420500 11.16583197 -16.52728699 C 12.19388863 11.87652686 -15.81846144 H 12.14855959 11.85132004 -13.13937073 C 12.92121600 12.75211049 -14.95349856 C 12.79282435 12.62274037 -13.55832432 S 13.42658620 13.46151088 -10.97953077 H 13.84817372 13.82495938 -16.58896943 C 13.76184300 13.74299712 -15.50705308 C 13.50067654 13.49550219 -12.72710821 S 14.95236513 15.28914857 -9.15329709 C 14.54328706 14.78369019 -10.65773943 C 14.47498758 14.60229486 -14.67700594 C 14.34596512 14.48613707 -13.28411990 H 15.13210592 15.35764505 -15.10642626 S 15.17804689 15.50231574 -12.13653857 17 Lattice="25.3338624 0.0 0.0 0.0 25.3338624 0.0 0.0 0.0 25.3338624" Properties=species:S:1:pos:R:3 dft_energy_ryd=-342.78255499 molecule_idx=2307 crystal_idx=1998 pbc="F F F" O 9.94045941 12.19109677 -13.44912422 S 11.34059413 12.59184516 -13.51732903 H 11.40958359 12.59333383 -11.14924834 O 11.69257038 13.98425395 -13.78285077 H 11.84860136 10.51366494 -14.55176098 H 11.91418431 11.92481513 -15.67884114 H 12.01324956 11.03220227 -11.80233346 C 12.05588074 12.12519217 -11.90463850 C 12.19656265 11.54420068 -14.68870421 H 13.16143094 14.65574170 -10.60308407 H 13.27520778 11.64217691 -14.51518803 H 13.39180605 14.75206523 -12.40374765 C 13.77827518 14.35540678 -11.45789846 S 13.79183391 12.57124516 -11.55971088 O 14.07251768 12.01852702 -10.23994891 O 14.60101759 12.17455948 -12.70931969 H 14.82590440 14.63935245 -11.29595132 26 Lattice="32.29088436 0.0 0.0 0.0 32.29088436 0.0 0.0 0.0 32.29088436" Properties=species:S:1:pos:R:3 dft_energy_ryd=-213.68329532 molecule_idx=2308 crystal_idx=1999 pbc="F F F" H 12.94476986 15.25996466 -18.43308871 H 13.90173229 16.01925143 -16.27952977 H 13.89689375 17.52069599 -18.59051898 C 14.03492016 15.36017139 -18.35629515 H 14.48824676 14.52117771 -18.90782435 C 14.53309748 15.35874706 -16.89114537 H 14.52100190 14.35724469 -16.44249557 C 14.55653521 16.69630099 -18.91331610 H 14.66316863 16.76164550 -20.00352651 O 15.48470636 17.62238947 -15.31911471 H 15.89177061 18.18349022 -14.63485895 C 15.88733876 16.91071156 -18.19745866 C 15.94688599 15.96308905 -16.98111777 H 16.02540561 15.09910426 -14.25272738 C 16.49442380 16.67306157 -15.74196733 H 16.67382377 15.17728092 -17.25440803 O 16.77756895 17.68641388 -18.52305497 C 16.85556732 15.70999597 -14.62154965 H 17.40810131 17.21413916 -16.05045750 H 17.66195002 17.57318684 -12.19939314 C 17.92103540 16.08078139 -13.67441609 H 18.34025878 14.00451454 -14.34532722 C 18.25460660 15.04512807 -14.66789171 C 18.32917451 16.85031591 -12.67343789 H 18.90509461 15.31874820 -15.50461158 H 19.34747850 16.77800638 -12.28602361 81 Lattice="40.69500372 0.0 0.0 0.0 40.69500372 0.0 0.0 0.0 40.69500372" Properties=species:S:1:pos:R:3 dft_energy_ryd=-999.53188752 molecule_idx=2309 crystal_idx=2000 pbc="F F F" H 15.16782274 23.85235953 22.17805919 H 15.20441538 21.30705049 21.10028111 C 16.01187651 23.18004552 22.07729218 C 16.02759501 21.87683682 21.52197716 N 17.25548213 21.33908918 21.54884841 C 17.31844009 23.42864973 22.45907047 H 17.59424153 24.66777939 16.71638563 H 17.50278238 21.09464932 24.27173428 H 17.89970092 16.28990564 17.77687769 H 17.80413391 24.26915887 22.94074207 N 18.02740130 22.30675035 22.11700054 H 18.44102526 22.09475659 16.21760272 H 18.17323746 18.45585914 15.25064487 C 18.47050740 24.16469415 17.11029843 C 18.65475360 16.15307265 18.54551295 C 18.54516854 20.94658778 24.52589958 H 18.64221648 16.57309344 24.46343259 C 18.86845667 22.86768565 16.84574605 H 18.80825428 19.35666872 17.76680284 H 18.77391277 13.93694881 18.94641459 H 18.68836986 19.96668037 26.50125966 C 18.93791715 19.17267828 15.52848927 C 19.10752406 14.95001711 19.14199593 N 19.27945474 17.22576765 19.04364573 C 19.22556132 19.62118411 16.80258045 C 19.16996237 20.38117352 25.62337695 C 19.43462590 22.00757511 22.39343595 N 19.46309340 16.91341562 22.56885798 C 19.53588314 16.83085669 23.90298013 N 19.54995618 21.33704170 23.68337337 C 19.46118125 24.68012800 17.98113205 H 19.53073954 25.66653664 18.43055052 C 19.91591692 21.06697514 21.25150185 C 19.87484467 19.83031298 14.69044753 N 20.00568599 21.60890295 20.03358181 N 20.03758632 22.67876061 17.54011425 N 20.13239167 23.95496540 23.64183571 C 20.06126610 15.34791314 20.05762707 N 20.17506066 19.78796278 21.55617980 N 20.15526331 16.71480486 19.95143804 N 20.20246308 23.25870265 22.46546946 H 20.00394926 19.74873137 13.61518845 N 20.29321752 20.48120831 16.67446865 C 20.53518223 20.80959039 19.10202405 N 20.41202451 23.77525567 18.24591923 C 20.63521835 19.07709137 20.52654154 C 20.55536038 20.47612605 25.34373008 N 20.73654438 17.21168401 22.18643728 N 20.68740709 20.63912506 15.38036534 C 20.77907070 21.42263464 17.69006446 H 20.64014079 14.79723355 20.78965588 N 20.78848700 21.05647285 24.15954808 N 20.89719289 19.53513593 19.29213899 C 20.84092409 17.09957818 24.38166926 C 20.82326924 25.07566520 23.40135534 H 20.93237889 25.80934119 24.19534023 C 20.97395511 17.58333336 20.78774403 C 20.90408660 23.93601074 21.49408742 H 20.99909631 23.57493869 20.47647844 H 21.18921418 17.10661521 25.40826398 H 21.39678160 20.15204221 25.94965633 C 21.32816797 25.11352973 22.08000584 C 21.59059323 17.36288461 23.25194320 N 22.20934974 21.69128632 17.53720717 H 21.92561632 25.88493358 21.60752074 N 22.40571806 17.42417522 20.47964067 H 22.62301226 17.65851174 23.11184269 N 22.62312909 22.61267313 16.62427052 H 22.55777281 15.46053529 19.61709356 H 23.11515868 20.29537114 18.92416643 N 23.24549104 18.43107227 20.85224639 C 23.07683405 16.33771485 19.98121259 C 23.25987266 21.06670734 18.17655063 C 23.95735179 22.57037942 16.69837849 C 24.40883455 21.62304433 17.65219768 C 24.47155603 17.96326522 20.57499756 C 24.42247153 16.66023670 20.02616070 H 24.54300497 23.23132718 16.06488520 H 25.33616759 18.58866471 20.77913461 H 25.24833084 16.04375854 19.69077639 H 25.42772030 21.38394450 17.93442171 20 Lattice="25.93984932 0.0 0.0 0.0 25.93984932 0.0 0.0 0.0 25.93984932" Properties=species:S:1:pos:R:3 dft_energy_ryd=-307.71493092 molecule_idx=2310 crystal_idx=2001 pbc="F F F" H 10.51681414 13.36608999 -12.89218623 H 10.85701981 11.72887441 -12.93734449 N 10.99381738 12.62509201 -13.41057757 H 12.16768221 14.11035063 -10.93999700 H 12.26356554 14.46277949 -15.06176731 H 12.07615011 12.45637667 -10.70920786 C 12.40089858 12.92420043 -13.56295532 N 12.69323106 13.23368132 -10.95232884 N 12.55582122 14.25657219 -14.11014837 H 12.59227670 11.38475376 -15.06179002 N 13.06180064 11.84630231 -14.28650675 C 13.32746565 13.01234582 -12.23229926 C 13.69063151 14.91369583 -13.62064314 C 13.90818283 11.08061363 -13.48188894 N 13.95658920 11.70830285 -12.23441241 O 14.14940147 15.97772513 -14.03035437 N 14.17986834 14.14312551 -12.56676036 O 14.48199281 10.04116836 -13.79953508 H 14.73768112 11.50278317 -11.61788089 H 14.75431388 14.59037070 -11.85661999 15 Lattice="23.169275640000002 0.0 0.0 0.0 23.169275640000002 0.0 0.0 0.0 23.169275640000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-200.36322661 molecule_idx=2311 crystal_idx=2002 pbc="F F F" H 9.03320074 12.41492095 -12.24866023 C 10.03189560 12.79338009 -12.51387838 H 10.06607735 13.83641346 -12.16256958 H 10.15816912 12.77010065 -13.60211317 O 10.29027519 12.26000017 -9.56699199 C 11.07534469 11.98369896 -11.83020373 C 11.10783254 11.79126299 -10.36212161 H 11.99471871 9.99763233 -9.45665883 C 12.12037676 11.29188471 -12.37226423 C 12.30968465 10.90741843 -9.98847022 O 12.46078856 11.17427437 -13.67064437 C 12.92586992 10.59664493 -11.33673841 H 13.01363585 11.44065606 -9.33238610 H 13.26000432 10.59335964 -13.68581140 O 13.90654542 9.90277160 -11.62490726 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2312 crystal_idx=2002 pbc="F F F" H 4.77655803 5.55280713 -4.47414358 H 4.82824202 4.46481981 -5.56219262 O 5.39519994 4.98237307 -4.96366381 17 Lattice="25.208336159999998 0.0 0.0 0.0 25.208336159999998 0.0 0.0 0.0 25.208336159999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-253.4677537 molecule_idx=2313 crystal_idx=2003 pbc="F F F" O 10.34645693 10.65758104 -10.94625093 H 10.54876571 13.18455233 -10.52650265 H 10.44357031 9.73710949 -11.25406746 C 11.25383741 12.82080324 -11.27120744 C 11.25947641 11.44946420 -11.60107184 H 12.15370717 9.87695056 -12.80727520 C 12.14845066 10.93544349 -12.54519046 C 12.14054144 13.66618522 -11.91400534 H 12.14361023 14.72899760 -11.67886498 C 13.05627160 11.79013740 -13.18655632 C 13.05541913 13.18469598 -12.87839721 O 13.90524533 11.25008252 -14.09076744 O 13.89817965 15.38140543 -13.26838071 C 13.99025958 14.05073194 -13.57835096 H 14.46630352 12.01467806 -14.43070407 H 14.57462049 15.83053168 -13.81802595 O 14.82983711 13.65520249 -14.41893372 24 Lattice="29.57005548 0.0 0.0 0.0 29.57005548 0.0 0.0 0.0 29.57005548" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.5131495 molecule_idx=2314 crystal_idx=2004 pbc="F F F" N 11.29105150 13.63571934 -12.37318031 N 12.00494036 13.95155158 -13.21979095 N 12.67794825 14.40103100 -14.15424345 H 13.08772592 13.44868301 -16.51579371 H 13.57165559 15.82761566 -16.25236312 H 13.75276504 12.55477908 -14.27147514 C 13.89572103 13.61704155 -14.52322327 C 14.04792871 13.73206078 -16.05194567 C 14.41635853 15.15772259 -16.47438521 H 14.61910212 16.26934603 -13.96049227 H 14.58663190 15.19810994 -17.56156936 H 15.26800937 12.88416395 -17.34718467 H 14.98682367 14.11090360 -12.70889294 O 15.07330680 12.77256144 -16.39870611 C 15.13933594 14.15738206 -13.79730549 C 15.45041279 15.59710300 -14.23216105 C 15.65861549 15.67189097 -15.74882056 O 15.87970195 17.02076830 -16.18995010 H 15.99235502 13.51195664 -14.05264613 H 16.52945843 15.03779419 -15.99696448 N 16.69096477 16.27452785 -12.38770894 N 16.71413016 16.10257345 -13.61257233 H 16.63705860 17.36219013 -15.67613750 N 16.79233263 16.46685830 -11.25682157 22 Lattice="22.20613164 0.0 0.0 0.0 22.20613164 0.0 0.0 0.0 22.20613164" Properties=species:S:1:pos:R:3 dft_energy_ryd=-165.01430689 molecule_idx=2315 crystal_idx=2005 pbc="F F F" H 8.64419212 11.80028749 -12.85172022 O 8.74300546 11.75438716 -11.88302728 H 9.30524757 11.49014203 -9.60168173 H 9.65033964 9.73911532 -9.65956524 H 9.46016656 9.79089958 -11.98517803 C 9.77329419 10.77842456 -11.59691860 C 9.95153617 10.72128187 -10.05133700 H 10.92392254 13.28286766 -11.89470640 H 11.03911514 11.21305612 -13.31103887 C 11.13689076 11.14413559 -12.21560652 N 11.34458876 10.97581915 -9.63656085 H 11.08888226 13.04768975 -9.56875751 C 11.63113363 12.48400938 -11.63396503 H 11.95486352 8.98952387 -9.88635758 C 11.74179535 12.32816252 -10.08240498 H 11.76009757 9.05684511 -12.22302445 C 12.23200435 9.98109378 -10.27337853 C 12.12416203 10.02101081 -11.83557441 H 12.60690809 12.73432358 -12.07585350 H 12.77134325 12.50098904 -9.73637073 H 13.26005500 10.19506405 -9.94622533 H 13.10278212 10.21719766 -12.29707311 20 Lattice="28.192865400000002 0.0 0.0 0.0 28.192865400000002 0.0 0.0 0.0 28.192865400000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-240.26312111 molecule_idx=2316 crystal_idx=2006 pbc="F F F" O 11.52592546 13.83907540 -12.79280403 H 11.68683931 11.87259321 -14.86643865 C 12.60039300 14.34170874 -13.13211522 H 12.62830078 11.02331341 -13.64213248 C 12.68047379 11.45336756 -14.65382671 H 12.82442696 16.37935674 -12.20310579 H 12.91354779 10.65819097 -15.37015120 C 13.25672328 15.61513425 -12.83758406 N 13.55112796 13.69169772 -13.99865627 C 13.72415210 12.51229161 -14.70860524 C 14.46628221 15.67818317 -13.48181863 N 14.63930708 14.49869839 -14.19180107 C 14.93370359 12.57527229 -15.35287460 H 15.27689545 17.53225486 -12.82029729 H 15.36601743 11.81110131 -15.98733700 C 15.50997140 16.73707561 -13.53661909 H 15.56214810 17.16712921 -14.54831436 C 15.59032105 13.84889695 -15.05839768 H 16.50360621 16.31785275 -13.32400462 O 16.66429185 14.35126066 -15.39757083 8 Lattice="19.94597136 0.0 0.0 0.0 19.94597136 0.0 0.0 0.0 19.94597136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-114.2665721 molecule_idx=2317 crystal_idx=2007 pbc="F F F" O 8.97007984 8.70011883 -9.30543273 H 9.54506816 10.83090177 -8.17379151 C 9.67745336 9.59858852 -9.77524559 N 9.86134395 10.82613117 -9.13992476 H 10.05172661 8.67397577 -11.53720570 N 10.35854936 9.47027243 -10.98449034 H 10.55785128 10.31370399 -11.51576108 H 10.72451196 11.33289207 -9.31473289 11 Lattice="20.454003359999998 0.0 0.0 0.0 20.454003359999998 0.0 0.0 0.0 20.454003359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-205.53808358 molecule_idx=2318 crystal_idx=2007 pbc="F F F" O 9.71723449 9.54811458 -8.55211103 H 9.32738415 8.32119350 -12.28984388 O 9.27393476 9.20002010 -11.85482041 H 9.95652852 11.60732293 -7.49749264 C 10.11122731 10.57302504 -9.08323560 H 9.84096217 11.47259008 -11.00040552 C 10.50018744 9.42613165 -11.28609854 O 10.24165659 11.76979944 -8.42266527 C 10.52294049 10.74462840 -10.53815320 O 11.44426130 8.65979553 -11.38577476 H 11.54110473 11.15480072 -10.56682112 13 Lattice="18.977747039999997 0.0 0.0 0.0 18.977747039999997 0.0 0.0 0.0 18.977747039999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-123.75586511 molecule_idx=2319 crystal_idx=2008 pbc="F F F" H 8.34132710 9.05354059 -7.76156594 O 8.56703222 11.74008014 -8.49373698 C 8.99604459 10.69398931 -8.98938739 H 9.02572525 7.56258466 -9.47915398 H 9.24560090 11.28099798 -10.96624771 C 9.26446590 9.37185897 -8.26357006 H 9.29707560 8.74508115 -11.48539697 N 9.32026038 10.50811357 -10.31118436 C 9.74583828 8.37869236 -9.34481669 C 9.87003313 9.20402570 -10.66496328 H 10.01081753 9.55598711 -7.47896026 H 10.71019863 7.92660756 -9.08389772 H 10.91934533 9.29220580 -10.99088353 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2320 crystal_idx=2008 pbc="F F F" H 4.76186441 4.53987765 -4.39698601 H 5.04435618 5.70744102 -5.35991516 O 5.19377941 4.75268134 -5.24309884 18 Lattice="28.71899604 0.0 0.0 0.0 28.71899604 0.0 0.0 0.0 28.71899604" Properties=species:S:1:pos:R:3 dft_energy_ryd=-166.86154348 molecule_idx=2321 crystal_idx=2009 pbc="F F F" H 11.00446007 12.20109257 -14.39208321 H 11.91304429 12.78258052 -12.96471395 C 11.97366246 12.17241024 -13.87694955 H 12.16803450 11.12830254 -13.59761244 C 13.04838547 12.62486418 -14.85674882 O 13.23830981 12.07120223 -15.93809924 H 13.56045589 14.10029695 -13.48041572 N 13.78467659 13.72159228 -14.40395471 H 14.09936626 16.04597999 -13.12688864 N 14.77945134 14.26733614 -15.16526641 C 15.17372472 15.93153335 -13.34573178 H 15.62776937 16.92948837 -13.30575508 C 15.42536680 15.28552394 -14.69078734 H 15.61789480 15.33136437 -12.53325706 H 16.37111266 16.91757089 -15.73052563 C 16.53624203 15.84576237 -15.53373458 H 16.60674909 15.30481622 -16.48426613 H 17.49829538 15.76528434 -15.00021126 8 Lattice="19.94597136 0.0 0.0 0.0 19.94597136 0.0 0.0 0.0 19.94597136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-114.2665721 molecule_idx=2322 crystal_idx=2010 pbc="F F F" H 8.57205324 8.79070318 -9.06980999 H 8.69614076 9.16397799 -10.74031856 N 8.91646849 9.42757827 -9.78359643 C 10.19086960 9.92304981 -9.51333834 H 10.21035350 10.98167618 -11.30083465 N 10.80352913 10.55333998 -10.59578550 O 10.73245171 9.81316441 -8.40746168 H 11.62471811 11.09309473 -10.33543947 38 Lattice="41.96386656 0.0 0.0 0.0 41.96386656 0.0 0.0 0.0 41.96386656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-357.1393842 molecule_idx=2323 crystal_idx=2011 pbc="F F F" H 16.17851201 23.10973175 21.19139088 H 16.83412422 20.91976934 19.82221937 H 17.06071382 18.89561385 18.49878013 C 17.23921833 23.09117723 21.42451247 H 17.55980218 24.85104007 22.73603784 C 17.87964429 20.99218051 20.12864637 C 17.94488191 23.98036161 22.21447944 C 18.10574697 18.92875191 18.79733716 C 18.15913562 22.09224019 20.95024450 C 18.69455035 19.95996450 19.64273928 H 19.06138189 17.16620126 17.87608743 C 19.10773603 18.06508255 18.48564807 C 19.31124717 23.54591464 22.24237459 N 19.38444206 22.41034440 21.46523232 N 20.04916220 19.72282528 19.83764472 C 20.31116229 18.57041638 19.13952179 H 20.30655354 21.93419702 21.36887019 H 20.30737910 24.96251398 23.51694543 C 20.43871866 24.06893068 22.90734240 H 21.37634446 16.95647141 18.35313783 C 21.52458914 17.84171768 18.97614506 C 21.69643175 23.46023792 22.82764669 H 21.73634057 20.23229658 20.61377744 N 21.88268754 22.32932798 22.06433566 N 22.75179646 20.05636179 20.77650791 C 22.82661292 17.98913858 19.42794462 C 22.94791264 23.81734597 23.48323377 H 23.10048143 24.66056149 24.15141028 C 23.16900136 21.96258550 22.21543811 C 23.40938518 18.97249771 20.24954904 H 23.52809022 17.21624266 19.10819968 C 23.61848057 20.79734694 21.54778561 C 23.87328315 22.87705520 23.10160929 C 24.76223913 19.03367413 20.70482911 C 24.88901995 20.15723033 21.50823829 H 24.91513617 22.81108721 23.40423444 H 25.52764052 18.30577946 20.45434332 H 25.77565924 20.50102956 22.03082454 27 Lattice="31.70087928 0.0 0.0 0.0 31.70087928 0.0 0.0 0.0 31.70087928" Properties=species:S:1:pos:R:3 dft_energy_ryd=-302.71409336 molecule_idx=2324 crystal_idx=2012 pbc="F F F" H 13.94785276 12.34845206 -13.90258335 H 14.44437460 14.53296761 -13.03025294 O 14.62399793 12.08085785 -16.58911101 C 14.92557632 12.73286579 -14.22313977 C 14.92214126 12.92446149 -15.74423108 C 15.27372859 14.11075976 -13.61321797 C 15.35828795 14.31695769 -16.01263634 H 15.37508977 14.32980258 -18.17079700 H 15.58421793 16.96117853 -19.32136128 H 15.28473269 18.93282025 -17.95042953 C 15.56034245 14.91071290 -17.26585372 C 15.57215090 14.99612064 -14.80579252 H 15.66775111 11.95963818 -13.97454844 O 15.72638542 16.70356420 -12.58565185 C 15.99433841 16.23082658 -17.30070833 C 16.03710011 16.32185193 -14.86545966 H 16.32404294 19.10434507 -15.75069333 C 16.24482416 16.94518230 -16.10611435 H 16.13283160 14.07462133 -12.92830664 C 16.30438432 17.09611916 -18.50271429 N 16.32886380 17.05309022 -13.61679268 C 16.30579910 18.52602136 -17.91014183 C 16.72508903 18.34054410 -16.42912689 O 17.16985046 17.96853638 -13.66375970 H 17.30152489 16.83628187 -18.89758094 H 16.96813564 19.21131894 -18.45406472 H 17.82113229 18.37464790 -16.30947658 55 Lattice="41.95328256 0.0 0.0 0.0 41.95328256 0.0 0.0 0.0 41.95328256" Properties=species:S:1:pos:R:3 dft_energy_ryd=-340.81070453 molecule_idx=2325 crystal_idx=2013 pbc="F F F" H 16.98861940 21.89695931 -22.26296973 H 17.28691199 19.77872257 -21.95920533 H 17.44275860 23.57868399 -20.98351616 C 18.05104748 21.78839047 -22.00868245 H 18.14689991 20.19776305 -19.45470077 H 18.22392737 22.32685723 -24.13428661 H 18.22200831 21.93220230 -19.01469570 C 18.23873921 20.26064241 -21.69447647 C 18.34945494 22.95755453 -21.00330891 H 18.40731536 18.67715308 -20.28527723 H 18.60297279 23.64198110 -19.00407045 C 18.66621180 19.74911809 -20.30562300 C 18.78593540 22.70080406 -19.54883251 C 18.89072225 22.08468134 -23.29600761 H 19.04684362 18.80706354 -23.13216548 H 19.29446102 24.85699553 -21.58101413 C 19.36954462 19.72499044 -22.62337501 C 19.53565199 23.78582334 -21.58239236 H 19.59748718 20.51319865 -24.66407970 H 19.74113624 24.06080185 -23.75476403 C 19.75192785 20.83636586 -23.62643755 C 19.85174877 23.26828800 -23.00338275 C 20.20472333 19.81440861 -20.26254413 C 20.31424059 22.51004828 -19.57200765 H 20.56696790 19.03638448 -19.57618988 C 20.60913874 19.44409779 -21.71924784 H 20.71293064 22.83264702 -18.59958254 C 20.77509800 23.50267790 -20.67935145 H 20.90475278 18.38830834 -21.77795035 C 20.97895578 21.12200192 -19.87352924 H 21.14746476 24.43407196 -20.23300316 C 21.24352438 21.20876012 -23.37898739 C 21.30567857 22.71055322 -22.99512812 H 21.50926005 20.85819807 -18.95001802 C 21.74927437 20.38197978 -22.16275191 C 21.84933001 22.80811400 -21.54293624 H 21.85012475 20.99917232 -24.26972294 H 21.94353425 23.27520404 -23.68756871 C 22.05279597 21.36254384 -20.99213445 H 22.64714347 19.81399506 -22.43452743 H 22.80082733 23.35893238 -21.52057714 C 23.50689308 21.21511948 -20.45472579 H 23.52180164 20.70673806 -17.77734168 H 23.69021251 22.04627328 -19.75446638 C 23.79106102 19.82165659 -18.35798127 C 23.83907311 19.91502050 -19.76023215 H 24.07896136 18.58744392 -16.60810118 C 24.10947851 18.62972766 -17.69745215 H 24.18795008 21.35807694 -21.30949230 C 24.22143282 18.77088190 -20.48255743 H 24.29281982 18.82389043 -21.56937890 C 24.48550639 17.50000120 -18.43269633 C 24.53966659 17.57578272 -19.82916901 H 24.74908787 16.57386328 -17.92122772 H 24.84552295 16.70594402 -20.41171491 15 Lattice="25.660431720000002 0.0 0.0 0.0 25.660431720000002 0.0 0.0 0.0 25.660431720000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.01639214 molecule_idx=2326 crystal_idx=2014 pbc="F F F" H 9.43145357 13.98780806 -12.12240528 C 10.37206789 13.84405481 -12.64512328 S 10.82685472 14.90535464 -13.92383287 H 11.25043237 12.11592648 -11.65694429 C 11.32711211 12.87886043 -12.43045138 C 12.30324978 14.06024790 -14.18163044 C 12.44138009 12.99609890 -13.31706473 H 13.00128554 14.38532413 -14.94852825 H 13.31309999 11.01866376 -13.35713681 C 13.62605438 12.07339071 -13.29337496 H 14.27991939 12.24362675 -14.16264744 O 14.36388541 13.06167620 -11.16626862 C 14.48146553 12.21880091 -12.04180591 O 15.45474769 11.24339935 -12.00682480 H 15.96374391 11.40351926 -11.18271317 15 Lattice="25.660431720000002 0.0 0.0 0.0 25.660431720000002 0.0 0.0 0.0 25.660431720000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.01639214 molecule_idx=2327 crystal_idx=2014 pbc="F F F" H 9.61854547 13.94364923 -14.18417078 C 10.42968077 13.78875101 -13.47938679 S 10.55452005 14.76974086 -12.06858535 C 11.44739921 12.86666729 -13.54106704 H 11.57045704 12.15792846 -14.35887341 C 11.97427254 13.94822729 -11.54913790 C 12.33890333 12.95119714 -12.42774034 H 12.47688910 14.23731815 -10.62997318 H 13.26209992 10.99967883 -12.32269071 C 13.53781124 12.06422941 -12.25078600 H 13.98165884 12.19058009 -11.25119148 O 14.67496661 13.21812180 -14.10040603 C 14.63586775 12.31950415 -13.27470210 O 15.63311936 11.37516002 -13.15802549 H 16.30056115 11.60599856 -13.84001561 15 Lattice="21.98249172 0.0 0.0 0.0 21.98249172 0.0 0.0 0.0 21.98249172" Properties=species:S:1:pos:R:3 dft_energy_ryd=-285.44291727 molecule_idx=2328 crystal_idx=2015 pbc="F F F" O 8.99608395 11.65639652 -12.90283814 H 9.04053493 11.31481207 -10.29833419 H 9.24476533 9.68239068 -9.61144136 C 9.75699603 10.48916162 -10.15281582 O 10.07899816 9.88826344 -11.45595056 S 10.21192819 10.90887665 -12.70364844 O 10.80949825 10.11586095 -13.74712771 H 10.89387465 10.88808737 -8.31456186 C 10.99030393 10.91294860 -9.40298416 O 11.25659821 11.99063841 -12.11525985 C 12.15835985 11.28632400 -9.94121536 C 12.43336642 11.44665820 -11.41383207 H 12.74380858 10.50697765 -11.89871604 H 12.98983527 11.53207370 -9.27706025 H 13.21383689 12.19931875 -11.58300280 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2329 crystal_idx=2016 pbc="F F F" H 4.81083183 5.77203642 -5.01242369 O 4.91833387 4.87192045 -5.36706987 H 5.27083430 4.35604314 -4.62050645 15 Lattice="26.77026996 0.0 0.0 0.0 26.77026996 0.0 0.0 0.0 26.77026996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-203.92830287 molecule_idx=2330 crystal_idx=2016 pbc="F F F" H 13.27573523 10.12583999 -12.76073384 N 13.33389716 11.53086825 -14.27754073 C 13.30965420 11.19827644 -12.96765732 C 13.37546392 12.84359562 -14.60524741 C 13.39995174 13.80606286 -13.56998255 N 13.32026033 12.00697785 -11.88955979 N 13.44900173 15.19622053 -13.58131885 C 13.36793560 13.30039307 -12.25955588 N 13.38734533 13.19043040 -15.91908948 H 13.37676908 12.46026699 -16.62106560 C 13.44623198 15.52401978 -12.29908792 N 13.39696154 14.42596100 -11.45369126 H 13.47563861 16.53910426 -11.91227018 H 13.39747041 14.42812572 -10.43801675 H 13.42975711 14.16593117 -16.18725624 15 Lattice="26.99136972 0.0 0.0 0.0 26.99136972 0.0 0.0 0.0 26.99136972" Properties=species:S:1:pos:R:3 dft_energy_ryd=-313.3215301 molecule_idx=2331 crystal_idx=2017 pbc="F F F" H 9.84704349 13.57983480 -14.08950684 C 10.78814156 13.56609579 -13.52389093 H 10.80855375 12.68000479 -12.87613520 H 10.86627177 14.48340577 -12.92561925 S 12.07629384 13.48759086 -14.81805803 S 13.34459128 13.51463814 -12.10594574 C 13.54041586 13.47466474 -13.84934818 O 13.98189912 13.38802981 -16.44485350 N 14.78843924 13.44004313 -14.28204822 H 14.98557036 13.50767350 -10.43425940 N 14.97832011 13.41259882 -15.68186166 C 15.06186407 13.48904572 -11.52955970 H 15.56249169 12.57621400 -11.86968240 H 15.59955837 14.36933851 -11.89817504 O 16.15343975 13.41371581 -16.05395019 43 Lattice="43.4126574 0.0 0.0 0.0 43.4126574 0.0 0.0 0.0 43.4126574" Properties=species:S:1:pos:R:3 dft_energy_ryd=-298.92514733 molecule_idx=2332 crystal_idx=2018 pbc="F F F" H 17.32731230 19.11371934 -23.63932028 H 17.66584896 16.87195731 -22.58224979 C 18.03770189 18.99607247 -22.81991378 C 18.22627791 17.73929600 -22.23336272 H 18.56145973 21.06519763 -22.87524140 C 18.74569452 20.11466489 -22.38012273 H 18.89384074 22.52668703 -20.53034915 C 19.14291597 17.62990069 -21.18442922 H 19.30170992 16.66863163 -20.69294309 H 19.59342384 22.57562082 -22.16534973 C 19.69672276 20.01500644 -21.33267076 C 19.84287324 22.45439651 -21.10255997 C 19.86287263 18.73966264 -20.73346190 H 20.10761877 24.52493145 -20.70886158 N 20.44609112 21.12682890 -20.91535381 H 20.54193274 23.26770188 -18.56348792 H 20.54209342 18.60184403 -19.89602677 H 20.70712139 20.69156699 -18.84709742 C 20.74924441 23.63051641 -20.70196422 C 21.30973205 20.93812335 -19.74849190 C 21.34074234 23.40822729 -19.30882913 H 21.41975849 23.96749640 -22.71276402 C 21.87221597 23.89972451 -21.71367877 H 21.95103423 24.27234200 -19.00118777 H 21.96046816 20.07421032 -19.95222814 C 22.19856868 22.14642268 -19.42450310 H 22.32705883 24.88864384 -21.48587909 H 22.68237334 21.92277789 -18.46131034 H 22.88645495 24.50913383 -23.91148759 N 22.89257731 22.85072322 -21.74454149 C 23.33787204 22.35228663 -20.43706437 C 23.68879726 23.77613609 -23.88611399 H 23.83271840 21.38392126 -20.58078515 C 23.82926835 22.88483777 -22.79101098 H 24.08634381 23.04412496 -19.99468055 H 24.42785956 24.44473892 -25.78736647 C 24.58157707 23.74980409 -24.96023262 C 24.94796609 22.01241292 -22.81640264 H 25.13293583 21.32043892 -21.99831272 C 25.65940700 22.86151501 -24.98602034 C 25.83288112 22.00166649 -23.89552112 H 26.34926363 22.84427153 -25.82946064 H 26.67128622 21.30373383 -23.87927774 27 Lattice="30.80568456 0.0 0.0 0.0 30.80568456 0.0 0.0 0.0 30.80568456" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.02650467 molecule_idx=2333 crystal_idx=2019 pbc="F F F" H 12.11950837 16.15687895 -15.71500405 H 12.77856865 17.76566734 -16.17885222 C 12.98541367 16.68540384 -16.14611574 O 13.22861648 16.23547462 -17.50883280 O 14.12683829 15.09434626 -14.63953926 H 14.14426599 14.35348967 -17.22071433 C 14.23575122 16.36687591 -15.35227136 C 14.40675251 15.38920502 -17.49975136 H 14.80585011 18.33944220 -14.26246448 H 14.82046707 15.41238209 -18.51667045 C 14.89585915 17.25627232 -14.31404554 H 15.24788869 13.93390291 -12.38649154 C 15.32087534 15.99492560 -16.43275917 H 15.49471963 12.92343613 -13.84065734 C 15.52473884 15.03927902 -14.21564216 C 15.70669972 16.44192244 -13.62072529 C 15.79900859 13.84755815 -13.33198618 H 15.83406583 16.88570848 -16.81866773 C 16.22826536 15.07716850 -15.61536584 H 16.43426530 16.70378916 -12.85549372 H 16.76166175 13.69087658 -17.28445613 H 16.87361530 13.78384105 -13.10675499 C 16.89164110 13.85855690 -16.21450972 H 16.94464611 12.95071771 -15.61296054 C 17.72682082 15.04673290 -15.76488583 H 18.17897220 15.68476177 -16.52513413 H 18.32521853 14.92237917 -14.86024287 26 Lattice="44.9367534 0.0 0.0 0.0 44.9367534 0.0 0.0 0.0 44.9367534" Properties=species:S:1:pos:R:3 dft_energy_ryd=-337.36200835 molecule_idx=2334 crystal_idx=2020 pbc="F F F" H 19.37532667 17.12545744 -21.46728585 H 19.81468953 19.55045138 -21.14724535 C 20.25449628 17.57951720 -21.92591717 C 20.49715257 18.94405409 -21.74649513 H 20.95437039 15.73302833 -22.81268920 C 21.14389611 16.79723883 -22.67380336 H 21.45201815 25.79496283 -21.15089769 C 21.63466762 19.52884113 -22.33042835 H 21.73768191 28.27517331 -21.26359378 S 21.80062450 21.27991735 -22.12121017 C 22.27588021 26.23926566 -21.70964634 C 22.28181087 17.38554902 -23.24069053 C 22.44437273 27.62219163 -21.77585406 C 22.53142572 18.75088888 -23.07850620 N 22.91965573 24.00188196 -22.24261113 H 22.97820028 16.77824290 -23.82071558 C 23.18190560 25.37434863 -22.36370951 H 23.41072139 19.21987790 -23.51675143 N 23.42722854 21.46898675 -22.44649703 C 23.51051132 28.17354089 -22.49870327 H 23.63622686 29.25481410 -22.55527435 S 24.03594810 22.91951177 -22.53363737 C 24.24568031 25.93945280 -23.10801867 C 24.40396635 27.32442562 -23.16554298 H 24.92892418 25.29138784 -23.66079830 H 25.22436793 27.74874176 -23.74522716 16 Lattice="22.583239560000003 0.0 0.0 0.0 22.583239560000003 0.0 0.0 0.0 22.583239560000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-221.68174815 molecule_idx=2335 crystal_idx=2021 pbc="F F F" O 9.09840728 8.77462952 -10.98000349 H 9.80531002 12.83447827 -11.50637422 C 9.94198520 9.65213415 -10.86283834 H 10.30061551 10.23136740 -12.84042034 N 10.38114862 10.19279768 -9.59944508 N 10.63769213 10.28842774 -11.88495333 C 10.87484456 12.77421118 -11.74407549 H 11.01852623 12.96629883 -12.81552584 N 11.19204377 11.15860061 -9.87429113 C 11.42844305 11.39252882 -11.39709828 H 11.41908765 13.53502791 -11.17067738 O 11.76951218 11.88750851 -9.05640730 C 12.92312232 11.25945243 -11.67332371 H 13.11093508 11.44879830 -12.73871348 H 13.26989378 10.24923818 -11.42386808 H 13.47150190 11.99756980 -11.07505379 30 Lattice="40.32504 0.0 0.0 0.0 40.32504 0.0 0.0 0.0 40.32504" Properties=species:S:1:pos:R:3 dft_energy_ryd=-505.8157249 molecule_idx=2336 crystal_idx=2022 pbc="F F F" H 18.02055440 16.67025749 -16.87867943 H 17.97118333 15.51788359 -18.22738045 H 18.02521180 17.31103000 -19.96811129 H 18.51942080 24.56557438 -22.28945471 C 18.64531972 16.10596210 -17.58928869 H 18.81604756 22.08557346 -21.45123178 H 18.82318280 26.00385899 -21.26820393 S 18.87278485 24.02779504 -19.95194111 C 19.02927816 17.56780410 -19.62498899 C 19.14372710 24.97530087 -21.48103830 H 19.19530981 21.67281206 -19.74458951 H 19.26513758 15.41232374 -17.00460019 C 19.36765850 22.39872154 -20.55059385 H 19.46613616 18.80168006 -21.35365918 C 19.50401566 17.03218390 -18.41482281 C 19.82856735 18.40540503 -20.40567832 H 20.37550279 22.93550824 -23.11181768 C 20.79653357 17.38024758 -17.99209950 S 20.87128340 25.08625955 -22.04238200 C 21.11949155 18.72686712 -19.96833389 C 21.13658899 23.34668228 -22.43025615 S 21.16546228 22.22765924 -20.96843617 H 21.17937500 16.97311635 -17.05391674 N 21.22370529 20.79996650 -21.73913518 C 21.60538135 18.22557917 -18.75619119 H 22.12992511 23.23760199 -22.88402092 S 22.21953816 19.68686583 -21.01139570 H 22.60944768 18.49247672 -18.42781949 O 22.66842795 18.80925823 -22.08161489 O 23.20267464 20.31461829 -20.12519151 19 Lattice="26.960676120000002 0.0 0.0 0.0 26.960676120000002 0.0 0.0 0.0 26.960676120000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-284.63586892 molecule_idx=2337 crystal_idx=2023 pbc="F F F" O 10.82666032 13.30659625 -13.75912017 H 11.93052238 14.30084657 -11.28791553 H 12.55360278 10.70414784 -14.96954507 S 12.15925324 12.90201646 -13.18000046 H 12.11675445 12.68906787 -16.05912682 H 12.54741906 15.20666109 -12.69795745 C 12.68422371 14.29913660 -12.08748671 O 13.28175848 11.00752355 -15.54304330 C 13.13682742 12.42347175 -15.73156910 H 13.37231120 14.32004586 -14.71284498 C 13.45620433 13.24441798 -14.47927542 H 13.84780247 12.69791711 -16.52374389 C 14.10497177 14.18730514 -11.52470516 H 14.25826928 15.02367423 -10.82066248 H 14.21256803 13.25402647 -10.95203172 H 15.11843545 15.19904721 -13.16894829 S 15.09110026 12.86482957 -13.79360720 C 15.18407608 14.25158546 -12.61059971 H 16.18814813 14.18859174 -12.16872525 19 Lattice="26.960676120000002 0.0 0.0 0.0 26.960676120000002 0.0 0.0 0.0 26.960676120000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-284.63586892 molecule_idx=2338 crystal_idx=2023 pbc="F F F" H 10.76668438 14.18859174 -12.16872525 C 11.77075643 14.25158546 -12.61059971 S 11.86373225 12.86482957 -13.79360720 H 11.83639706 15.19904721 -13.16894829 H 12.74226448 13.25402647 -10.95203172 H 12.69656323 15.02367423 -10.82066248 C 12.84986074 14.18730514 -11.52470516 H 13.10703004 12.69791711 -16.52374389 C 13.49862818 13.24441798 -14.47927542 H 13.58252131 14.32004586 -14.71284498 C 13.81800509 12.42347175 -15.73156910 O 13.67307403 11.00752355 -15.54304330 C 14.27060880 14.29913660 -12.08748671 H 14.40741345 15.20666109 -12.69795745 H 14.83807806 12.68906787 -16.05912682 S 14.79557927 12.90201646 -13.18000046 H 14.40122973 10.70414784 -14.96954507 H 15.02431013 14.30084657 -11.28791553 O 16.12817219 13.30659625 -13.75912017 21 Lattice="29.56386384 0.0 0.0 0.0 29.56386384 0.0 0.0 0.0 29.56386384" Properties=species:S:1:pos:R:3 dft_energy_ryd=-210.9572684 molecule_idx=2339 crystal_idx=2024 pbc="F F F" H 11.83030540 13.16046118 -13.95128494 H 12.76522414 11.89525621 -14.80028667 H 12.15144811 13.31891983 -15.70700964 C 12.56944334 12.97041240 -14.74976816 H 12.71294815 15.39730196 -14.57078577 N 13.83263755 13.65805802 -14.47244189 O 14.83360375 11.66204247 -13.88534154 C 13.75005217 15.11660921 -14.34645839 C 14.90088500 12.88866886 -13.99223608 H 14.24655918 16.87719069 -15.54417404 H 13.95073152 15.43177459 -13.30440474 H 15.96511626 16.71223770 -13.91862712 C 14.68314123 15.89270478 -15.29192947 O 16.03283698 13.55992490 -13.65281031 N 16.01998105 16.02774475 -14.67672098 H 14.79618696 15.32256097 -16.22559205 H 16.07850018 14.52252193 -14.00293629 H 16.82596379 17.30195387 -16.21954003 C 17.08254091 16.40896517 -15.62059106 H 18.00728241 16.60665842 -15.06349677 H 17.26528908 15.56870919 -16.30424116 34 Lattice="40.79269403999999 0.0 0.0 0.0 40.79269403999999 0.0 0.0 0.0 40.79269403999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-779.28973585 molecule_idx=2340 crystal_idx=2025 pbc="F F F" H 16.96310770 22.33843292 -17.26590735 H 17.17401968 24.06965828 -19.06135750 S 17.22072913 17.96493509 -19.73229488 S 17.53218363 17.59854422 -21.73464934 S 17.66921725 15.54454657 -22.07868300 C 17.60034915 22.15921530 -18.13155507 C 17.71434134 23.12538542 -19.13962986 H 18.21413146 20.20301540 -17.45667746 C 18.29999863 20.95935278 -18.23678364 C 18.52230035 22.87221694 -20.24975061 H 18.60361794 23.61145692 -21.04882340 S 19.09515332 17.95355452 -18.82015365 C 19.13952581 20.70102821 -19.33990404 C 19.23015845 21.66922428 -20.36868094 S 19.58348482 14.95134179 -21.57142403 C 19.88283047 19.42985058 -19.43016794 H 19.89407534 20.40983411 -21.97634018 H 19.93481824 22.16305743 -22.33970544 C 20.11589860 21.40869266 -21.56300450 S 20.87951431 15.28870684 -23.15165325 C 21.19090161 19.31332401 -19.85678096 S 21.44815223 17.29277115 -23.06239512 C 21.55317175 21.46198877 -21.10640504 S 21.93965846 17.69800760 -19.79943236 H 21.99772626 23.29379692 -22.14169180 C 22.04849835 20.44565642 -20.25723528 C 22.39101340 22.51995898 -21.48016329 S 22.91461303 17.54075584 -21.63393527 C 23.38770730 20.51306735 -19.82147595 C 23.71017371 22.58505432 -21.02760189 H 23.77289889 19.72024892 -19.17984948 C 24.20644559 21.57743790 -20.19086272 H 24.35123874 23.41431392 -21.32870549 H 25.23467307 21.61789555 -19.83264740 40 Lattice="47.440927800000004 0.0 0.0 0.0 47.440927800000004 0.0 0.0 0.0 47.440927800000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-354.29394284 molecule_idx=2341 crystal_idx=2026 pbc="T T T" H 21.86027782 25.00950467 26.24113372 H 22.23112980 21.15687932 18.05655861 H 22.19759366 27.86380982 27.65805509 H 22.40132892 26.65774224 25.79538030 H 22.29118520 25.57858236 28.66709391 C 22.73285982 25.62619528 25.97554104 S 22.74766204 22.55134594 25.29113450 N 23.27741414 25.11632233 24.72476437 H 22.65590990 27.98121994 29.37078615 H 23.00675426 22.73693081 17.78255603 C 23.19358918 21.65600908 17.86115558 H 22.76760308 21.29472577 20.61814601 H 23.56859021 21.29503154 16.89205766 C 22.97673181 27.60514677 28.38902703 C 23.35729073 23.82583862 24.38850040 C 23.24292819 26.09374974 28.44742311 H 23.72957109 25.74940842 24.04300673 C 23.77182887 25.56066707 27.10658697 H 23.53351276 19.29330582 19.32353664 H 24.08028220 24.51014996 27.21624531 H 23.35244902 22.92257969 20.21640821 H 23.89902846 28.13936594 28.10916548 C 23.66089165 21.87206621 20.32606299 H 23.70312536 21.68322357 23.38965881 C 24.18976426 21.33892880 18.98524776 C 24.07552244 23.60675399 23.04425347 C 24.45582023 19.82747480 19.04368803 H 23.86406829 26.13770292 30.54063244 H 24.66509551 26.13803137 26.81449676 C 24.23908697 25.77673550 29.57154374 H 24.42594452 24.69581316 29.65013437 H 24.77666651 19.45141759 18.06192856 N 24.15530420 22.31633681 22.70791124 S 24.68503457 24.88130050 22.14156459 C 24.69983457 21.80646464 21.45709563 H 25.14154089 21.85402041 18.76555190 H 25.03136747 20.77492762 21.63721768 H 25.23498257 19.56881516 19.77464077 H 25.20154330 26.27585857 29.37613015 H 25.57243514 22.42316682 21.19152786 27 Lattice="32.28400476 0.0 0.0 0.0 32.28400476 0.0 0.0 0.0 32.28400476" Properties=species:S:1:pos:R:3 dft_energy_ryd=-262.16692037 molecule_idx=2342 crystal_idx=2027 pbc="F F F" O 12.11889110 15.63265753 -17.63847438 H 12.71296611 13.31510052 -16.32521689 C 13.13209423 15.28862470 -17.02183457 N 13.35438816 14.09989048 -16.37183793 H 13.37513608 17.97448916 -16.62604034 H 13.63499889 17.16056366 -15.06148915 C 14.09372969 17.39237262 -16.03216932 H 14.31821256 16.95984219 -18.77959201 C 14.43119230 16.10519718 -16.80571009 N 14.61012817 13.98037328 -15.75645747 H 15.00831830 17.97523927 -15.86765940 C 15.06387040 16.42831650 -18.17177058 C 15.22493426 15.11115472 -15.99006137 H 15.35578255 15.51079363 -18.70022463 H 15.95305170 17.05318134 -18.02759744 N 16.48482403 15.32399539 -15.47874584 H 16.91091663 14.54934303 -14.96114386 N 17.19828812 16.43308660 -15.82029616 C 18.42527298 16.52041874 -15.40117872 H 18.57457562 18.44046650 -16.35550470 H 18.65188480 15.38837653 -13.56683173 H 19.03833685 14.47046528 -15.03744340 C 19.19647031 17.75320054 -15.77044741 C 19.11031225 15.46606524 -14.56773634 H 19.55269419 18.27352326 -14.86646199 H 20.09218365 17.49076095 -16.35717179 H 20.17347754 15.69943262 -14.43783410 21 Lattice="28.4198922 0.0 0.0 0.0 28.4198922 0.0 0.0 0.0 28.4198922" Properties=species:S:1:pos:R:3 dft_energy_ryd=-330.19850473 molecule_idx=2343 crystal_idx=2028 pbc="F F F" O 13.21403515 14.47245562 -17.11994486 O 12.30543180 12.17283187 -16.89517352 H 13.24050798 11.12857014 -14.54867963 S 13.47077162 13.02941501 -16.72637166 C 13.60947880 12.05676234 -14.11060217 C 13.74178117 13.16581460 -14.92834896 H 13.83790533 11.22345503 -12.12231078 C 13.95117813 12.11699263 -12.73610041 H 13.84625828 15.28038285 -16.15643848 C 14.18804396 14.38025130 -14.34381636 N 14.25131258 15.51537615 -15.11625660 C 14.43611696 13.28164482 -12.16945170 C 14.55984764 14.45159637 -12.96273338 H 14.72124099 13.32066671 -11.11789762 C 14.67437855 16.68325180 -14.63806350 O 14.75692871 12.53257803 -17.21414502 H 14.66509755 17.52379206 -15.33102344 C 15.02694989 15.69586665 -12.47155041 C 15.09334012 16.80427020 -13.30029949 H 15.32971161 15.76933146 -11.42589463 H 15.45011783 17.76512915 -12.93533201 19 Lattice="30.63660516 0.0 0.0 0.0 30.63660516 0.0 0.0 0.0 30.63660516" Properties=species:S:1:pos:R:3 dft_energy_ryd=-322.59760199 molecule_idx=2344 crystal_idx=2029 pbc="F F F" O 13.15609989 13.84172164 -13.52718055 H 13.37124725 14.84512460 -11.11153139 H 13.64952463 16.64163602 -16.92545437 O 13.72744023 15.66542741 -15.17944404 N 13.80814388 14.85115785 -13.15910528 H 14.12210274 17.69671367 -15.50159311 C 14.23110198 16.72455390 -15.99890014 N 14.17968588 15.86959959 -13.86996113 C 14.26170133 14.93320402 -11.74357079 H 14.78559918 15.87922115 -11.58141286 H 14.92561240 14.07796755 -11.57416676 O 15.63434850 16.62170667 -16.25679063 N 15.83901403 15.57455898 -17.16413142 H 16.55556911 13.85881306 -18.63469188 N 17.11787996 15.40372578 -17.29085151 C 17.46733913 14.27742923 -18.19987423 H 17.99204136 13.53223301 -17.59092924 O 18.04662307 16.04034561 -16.73181544 H 18.13884140 14.67477630 -18.96851136 13 Lattice="22.435910279999998 0.0 0.0 0.0 22.435910279999998 0.0 0.0 0.0 22.435910279999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-126.91103201 molecule_idx=2345 crystal_idx=2030 pbc="F F F" H 8.76300867 11.56441049 -10.03703063 C 9.75479004 11.90044316 -10.35964258 H 10.50711009 11.65106246 -9.59466910 H 9.75005505 12.99480953 -10.51080536 O 10.03417605 11.22296327 -11.59920335 H 11.18502009 12.79257068 -12.35089122 C 11.23153730 11.69891193 -12.19882949 H 11.30672526 11.15586785 -13.15864148 O 12.39321989 11.49285360 -11.40628129 H 11.85224728 9.62380789 -10.60378385 H 12.75586612 9.56371966 -12.15158169 C 12.65835358 10.09488986 -11.18798513 H 13.60402724 10.03982631 -10.63679163 32 Lattice="37.0590822 0.0 0.0 0.0 37.0590822 0.0 0.0 0.0 37.0590822" Properties=species:S:1:pos:R:3 dft_energy_ryd=-349.2944554 molecule_idx=2346 crystal_idx=2031 pbc="F F F" H 16.35213209 15.72269534 -20.80626821 N 16.65186108 21.42662324 -15.95895163 H 16.67363111 19.28528121 -16.23046577 N 16.89215661 16.85373764 -22.56130658 C 17.01873370 16.41272383 -21.31678582 H 17.06972204 18.20814997 -18.65739086 C 17.18336702 20.24402861 -16.24350148 H 17.53046789 23.39704507 -15.94082566 C 17.68148416 22.33668779 -16.11696426 C 17.96830502 17.70231735 -22.75365947 O 18.01417020 17.35834723 -17.00717745 H 18.12446354 18.21254217 -23.69943793 C 18.06013165 17.82603945 -18.37651756 N 18.13235603 16.93173473 -20.69700957 H 18.10729135 15.73388744 -18.98959410 N 18.51898530 20.34888004 -16.57067202 C 18.53316915 16.69129475 -19.31371495 H 18.76907084 18.09707038 -15.22733170 C 18.74601537 17.77219265 -21.61699059 C 18.84114111 21.69660870 -16.50091152 H 18.97781609 19.73047609 -19.09298734 C 19.10667584 17.95586418 -16.26110124 C 19.19462553 18.86527699 -18.45243354 C 19.41920525 19.27143376 -16.97683645 H 19.65414615 18.30933258 -21.37103616 H 19.84464857 22.04900016 -16.71136526 H 19.98959302 17.29507835 -16.27865743 C 20.04905125 16.76249593 -19.12584963 O 20.35777271 18.17281658 -18.96765769 H 20.45304545 19.60457972 -16.82655883 H 20.34672254 16.20196691 -18.22418308 H 20.60737210 16.39312069 -19.99518603 25 Lattice="36.40266252 0.0 0.0 0.0 36.40266252 0.0 0.0 0.0 36.40266252" Properties=species:S:1:pos:R:3 dft_energy_ryd=-421.75355385 molecule_idx=2347 crystal_idx=2032 pbc="F F F" H 14.77405295 15.81718876 -15.34222580 C 15.55871316 16.42038914 -15.78966186 H 15.52174604 15.81089089 -17.86430462 S 16.45401189 17.52661969 -14.80302234 C 15.96954120 16.43889762 -17.09694026 H 16.58233145 16.20621896 -19.75772211 C 17.03506488 17.36558747 -17.33410534 C 17.40624881 18.03756459 -16.15634665 N 17.81526982 16.69588855 -22.17721795 C 17.35959603 16.96821209 -19.75931783 C 18.02737209 17.27483165 -20.95882938 C 17.70605047 17.64650742 -18.58941351 S 18.84757683 17.43276407 -23.19238824 C 18.45810635 18.99757936 -16.16846817 C 19.05613353 18.30102037 -20.98217417 C 18.76059481 18.65948550 -18.60847291 N 19.60491165 18.48903090 -22.21809966 S 19.10343336 19.88479262 -14.82776443 C 19.40673701 18.98082999 -19.80263282 C 19.12687513 19.30921755 -17.36413299 C 20.26737081 20.66730164 -15.84394490 H 20.18157298 19.74442256 -19.83611368 C 20.16356111 20.27326616 -17.15200424 H 20.97239715 21.37186142 -15.41249262 H 20.81464576 20.65354639 -17.93611874 10 Lattice="18.86645628 0.0 0.0 0.0 18.86645628 0.0 0.0 0.0 18.86645628" Properties=species:S:1:pos:R:3 dft_energy_ryd=-160.58067128 molecule_idx=2348 crystal_idx=2033 pbc="F F F" O 7.66911826 8.68382362 -10.96244747 H 8.38513513 11.18651414 -10.24609719 C 8.54859916 9.04991198 -10.18932631 N 8.86586371 10.37695772 -9.86412156 H 9.48598996 7.12122466 -9.45212980 C 9.50982400 8.20637369 -9.39904537 C 9.94100575 10.44253674 -8.96395253 C 10.31718847 9.01125953 -8.69048220 O 10.44700951 11.46641403 -8.51509125 H 11.12670455 8.75142238 -8.01374482 23 Lattice="32.85178344 0.0 0.0 0.0 32.85178344 0.0 0.0 0.0 32.85178344" Properties=species:S:1:pos:R:3 dft_energy_ryd=-227.11094707 molecule_idx=2349 crystal_idx=2034 pbc="F F F" H 13.49082549 14.24618555 -19.06666160 H 14.20650478 13.98614100 -16.39981995 C 14.59069407 14.28972401 -19.08810724 C 14.82951107 14.85249279 -16.62981968 H 14.89690807 14.67726622 -20.06841851 H 14.96075824 13.25621191 -19.00251913 H 15.06659183 15.40257484 -14.55661490 C 15.12233660 15.15325789 -17.96909923 C 15.31593839 15.64995525 -15.59047662 C 15.92088847 16.27771367 -18.22995304 H 15.98855349 18.61096630 -14.73062116 C 16.10885182 16.77449563 -15.85882119 H 16.16057565 16.53043451 -19.26409097 C 16.40943898 17.08018552 -17.19321133 H 16.37039963 17.17949424 -13.75733135 C 16.56854720 17.67634990 -14.71900172 H 17.02443984 17.95293135 -17.41905082 C 18.00649005 18.07127712 -14.79555356 N 18.49335711 19.19590930 -15.31908938 N 19.06048490 17.33460488 -14.36199695 H 19.08110948 16.42300379 -13.91190860 N 19.85610559 19.11902960 -15.19467548 N 20.21685523 18.00596078 -14.61932364 16 Lattice="26.32362516 0.0 0.0 0.0 26.32362516 0.0 0.0 0.0 26.32362516" Properties=species:S:1:pos:R:3 dft_energy_ryd=-167.65059283 molecule_idx=2350 crystal_idx=2035 pbc="F F F" H 11.46257667 12.87344788 -15.14610324 H 11.71840840 14.75450702 -10.91113585 H 11.80906148 11.14820247 -14.82256911 C 12.25984700 12.13238662 -15.02026099 H 12.84557897 12.03822485 -15.94360567 O 12.61767910 13.48225700 -13.06865525 C 12.70872561 15.06358849 -11.27269799 H 13.57300943 13.04914393 -11.26359061 H 12.57959565 15.89774942 -11.97576936 H 13.29499058 15.42394647 -10.41563320 C 13.15707381 12.53146070 -13.88938658 C 13.43660394 13.90909431 -11.93830178 H 14.43013190 14.20233594 -12.31007011 N 14.34114627 12.07731658 -13.63609723 O 14.70915927 11.09383492 -14.61421677 H 15.61844100 10.88453250 -14.33393536 24 Lattice="35.42893452 0.0 0.0 0.0 35.42893452 0.0 0.0 0.0 35.42893452" Properties=species:S:1:pos:R:3 dft_energy_ryd=-450.54638027 molecule_idx=2351 crystal_idx=2036 pbc="F F F" H 15.64294235 15.92734649 -14.82389896 S 15.73033809 16.29252992 -17.68276684 H 15.88028382 15.47444648 -20.44349235 N 16.37308685 16.59188407 -15.06912446 N 16.57543570 16.19252455 -20.25341604 H 16.65273378 19.80183568 -17.89508109 C 16.72257051 16.92682330 -16.37703092 C 16.82253452 16.72850615 -18.98988871 O 17.03360818 16.95804988 -12.85522818 C 17.16233705 17.13907830 -14.06083999 O 17.41101064 16.21592123 -22.43818023 C 17.44336227 16.58448947 -21.26965655 C 17.74974774 19.84105744 -17.86542452 C 17.79548963 17.75196581 -16.48513489 C 17.88551925 17.57145940 -18.92749382 H 18.06025394 20.44732875 -17.00276694 H 18.11446628 20.32101475 -18.78441716 C 18.33548179 18.40710425 -17.74319597 S 18.42148630 18.13922220 -14.88418187 S 18.63388517 17.71496025 -20.51647625 C 19.87818743 18.49526196 -17.69404615 H 20.19533593 19.10848247 -16.83894690 H 20.25841988 18.97932908 -18.60460708 H 20.33204177 17.49993692 -17.60526276 15 Lattice="27.7321968 0.0 0.0 0.0 27.7321968 0.0 0.0 0.0 27.7321968" Properties=species:S:1:pos:R:3 dft_energy_ryd=-284.68538198 molecule_idx=2352 crystal_idx=2037 pbc="F F F" O 11.24259824 11.74390613 -13.22062839 H 11.99192262 10.38362298 -14.95520832 H 12.04304426 13.99194115 -12.14233342 C 12.21791820 11.96291179 -13.93841156 O 12.61764752 11.13953037 -14.95581384 N 12.81563964 14.05063084 -12.80354114 C 13.08375146 13.13417585 -13.79251641 N 13.68447277 15.05818440 -12.75900485 C 14.22079037 13.59491028 -14.44246103 C 14.55642304 14.78933410 -13.76709097 H 14.74358897 13.14063310 -15.27401490 C 15.71657727 15.64661291 -14.09018887 O 15.87087175 16.69979151 -13.22980217 O 16.47173793 15.42971563 -15.03467331 H 16.66888060 17.17996356 -13.54017534 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2353 crystal_idx=2038 pbc="F F F" O 4.68469580 5.18495689 -5.15552566 H 4.93906520 4.25117396 -5.25985703 H 5.37623902 5.56386916 -4.58461732 23 Lattice="35.544564720000004 0.0 0.0 0.0 35.544564720000004 0.0 0.0 0.0 35.544564720000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-358.54869347 molecule_idx=2354 crystal_idx=2038 pbc="F F F" H 14.82058557 15.28007339 -20.74726296 C 15.91300781 15.17749986 -20.64175677 H 16.13645641 14.17217088 -20.26129663 H 16.29114163 17.28003617 -20.05531090 H 16.32785128 15.27038851 -21.65898057 C 16.46370568 16.24393627 -19.75293176 C 17.15834952 16.00350782 -18.61981147 O 17.30825537 21.26243319 -18.73548064 H 17.34504397 14.97939405 -18.29016711 O 17.51518513 18.33397201 -18.16971412 C 17.71902154 17.01341339 -17.75897282 C 17.88304341 20.75758892 -17.77824575 C 18.03469043 19.30494707 -17.41548127 C 18.43056164 16.77288113 -16.59993688 N 18.56619893 21.41024300 -16.74837880 O 18.65691411 15.51722894 -16.15211056 H 18.66864030 22.42008597 -16.69024353 C 18.75419811 19.15185288 -16.26130026 C 19.01130887 17.82661220 -15.74707052 H 19.17929415 15.68305087 -15.31390059 C 19.12962167 20.52127765 -15.79226155 O 19.63674922 17.47447325 -14.71958214 O 19.77757703 20.87033430 -14.81720436 20 Lattice="27.66440628 0.0 0.0 0.0 27.66440628 0.0 0.0 0.0 27.66440628" Properties=species:S:1:pos:R:3 dft_energy_ryd=-438.43102045 molecule_idx=2355 crystal_idx=2039 pbc="F F F" H 10.49445934 14.09952203 -13.44814847 C 11.55420740 14.38133204 -13.47824128 H 11.79576419 14.95463523 -14.37924960 H 11.83614632 14.91678794 -12.56517775 O 12.22259967 12.17112827 -14.77793997 O 12.32083408 12.17636701 -12.25211267 S 12.48224775 12.85348108 -13.52190855 O 13.71946236 14.66000651 -15.80477637 H 13.81216826 15.44773115 -11.37711484 N 14.14121093 13.39002325 -13.58575796 H 14.21641445 11.88199833 -16.07584334 S 14.78888925 13.95961600 -15.11253346 C 14.84682576 15.24230612 -11.68241167 S 15.06951567 13.50632688 -12.16747406 C 15.15420360 12.43805949 -15.97230306 H 15.16937228 15.90984182 -12.49088414 H 15.50584032 15.38371162 -10.81317065 H 15.56732285 12.72290715 -16.94824404 H 15.89286685 11.88800277 -15.37898150 O 16.02979067 14.63635731 -14.78786861 11 Lattice="20.15945064 0.0 0.0 0.0 20.15945064 0.0 0.0 0.0 20.15945064" Properties=species:S:1:pos:R:3 dft_energy_ryd=-208.58191531 molecule_idx=2356 crystal_idx=2040 pbc="F F F" O 8.10144663 11.38982375 -10.54020330 O 8.64750201 10.13068381 -12.26509867 N 8.81443567 10.54878161 -11.11714879 H 9.26579985 10.75586320 -8.42756783 C 9.97263675 10.03049171 -10.30223433 C 10.21014309 10.66621947 -8.97789807 H 10.60454341 11.68462380 -9.11011711 N 10.60218781 9.07426286 -10.88733765 H 10.93377731 10.07115747 -8.41042741 O 11.67377676 8.60830673 -10.12618736 H 12.03191853 7.89795338 -10.69394721 12 Lattice="20.45257452 0.0 0.0 0.0 20.45257452 0.0 0.0 0.0 20.45257452" Properties=species:S:1:pos:R:3 dft_energy_ryd=-135.9511379 molecule_idx=2357 crystal_idx=2041 pbc="F F F" H 7.94283472 10.66324314 -10.14377175 C 8.98928798 10.82766191 -9.89095545 H 9.09182057 9.04472209 -8.54660801 H 9.33121378 11.86225192 -9.88842294 H 9.59582110 8.97046509 -11.02477661 C 9.66575733 9.87545602 -8.95511617 C 9.98495629 9.80761852 -10.44877956 H 10.46079029 10.27160032 -8.32398646 C 11.29859295 10.33476114 -10.88526515 O 11.77304691 9.66661793 -11.99378810 O 11.91738847 11.25610377 -10.35925051 H 12.62634493 10.09735346 -12.21713458 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2358 crystal_idx=2042 pbc="F F F" O 4.66802141 4.94365853 -4.78921604 H 5.01348451 4.39457676 -5.51509987 H 5.31849407 5.66176471 -4.69568409 21 Lattice="31.88625804 0.0 0.0 0.0 31.88625804 0.0 0.0 0.0 31.88625804" Properties=species:S:1:pos:R:3 dft_energy_ryd=-251.70729743 molecule_idx=2359 crystal_idx=2042 pbc="F F F" H 13.52889427 17.57003061 16.83669381 H 13.84759498 17.50979605 19.32408828 C 14.39397764 17.09195488 17.29226154 C 14.58044248 17.05203084 18.66087107 H 14.60718891 15.86284220 13.63447539 C 15.35515636 16.49980554 16.44769465 O 14.58525882 15.28876780 12.80604440 N 15.42423349 16.40665964 15.10932189 C 15.72717737 16.41793915 19.21482810 H 15.87557630 16.38325182 20.29224053 C 15.84179747 14.85495589 12.53693517 N 16.48370106 15.88104626 17.03406161 O 16.08045700 14.08300782 11.61980141 C 16.59139995 15.72819901 14.83280032 C 16.66606631 15.83888451 18.39781698 H 17.25501739 16.38864625 12.91886855 C 16.96894906 15.44387128 13.41359460 C 17.25887965 15.38805244 15.99676791 H 17.56218184 15.33462654 18.75262507 H 17.82876905 14.76870874 13.34948652 H 18.18418042 14.85382272 16.17562199 40 Lattice="42.24831156 0.0 0.0 0.0 42.24831156 0.0 0.0 0.0 42.24831156" Properties=species:S:1:pos:R:3 dft_energy_ryd=-756.04664546 molecule_idx=2360 crystal_idx=2043 pbc="F F F" H 17.11506292 19.05739640 -20.65695865 H 18.00105204 20.16882629 -18.52814700 C 18.09977690 19.18194249 -21.12932046 H 18.10954659 20.14305455 -21.66175865 H 18.25724172 18.36930978 -21.84670020 H 18.34129144 17.64467039 -18.77639911 C 18.95493242 20.31881150 -19.05097700 H 18.91993878 21.28166797 -19.57856875 C 19.17167913 19.17512400 -20.03975517 C 19.28154171 17.83532050 -19.31357160 H 19.46374687 17.01758749 -20.01905361 H 19.73446212 23.36106781 -22.10265609 H 19.76353962 20.34398043 -18.30812609 H 19.77669488 25.02726171 -21.46013611 H 20.07703084 23.65188140 -20.36718405 H 20.09671154 17.87181386 -18.57785628 C 20.22940407 24.02820309 -21.38849652 O 20.49926698 19.53380441 -20.64179348 O 20.59128619 17.71399108 -22.07747865 C 21.02007047 18.76430653 -21.62460554 O 21.21373306 21.65504725 -23.01373970 H 21.52951676 23.91419134 -23.84154629 H 21.61725763 25.60179802 -23.26280935 C 21.72482471 24.14816018 -21.68413968 C 22.00957880 24.58471642 -23.12065879 C 22.00070223 21.73420915 -22.07851915 H 21.98052410 26.08319954 -20.77096271 H 22.23745405 24.71713656 -19.65196192 N 22.22807288 19.36598751 -22.09586868 O 22.39586649 22.83071327 -21.40458925 C 22.40362477 25.07416275 -20.67708146 N 22.64457552 20.57325808 -21.54713847 S 22.97705802 18.78073426 -23.51446623 H 23.09228002 24.60550930 -23.30477988 H 23.48364397 25.12674700 -20.86603935 S 23.51752308 20.54022499 -20.06994924 S 24.31688559 17.33169488 -22.94702291 S 25.51052332 20.71361721 -20.52621083 S 26.18434631 18.22735143 -22.66869314 S 26.32119075 18.79497834 -20.69773916 12 Lattice="22.323031920000002 0.0 0.0 0.0 22.323031920000002 0.0 0.0 0.0 22.323031920000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-216.87777693 molecule_idx=2361 crystal_idx=2044 pbc="F F F" H 7.90505301 11.39736904 11.10978205 O 8.65718978 12.02770119 11.15245658 C 9.79640607 11.28116941 11.16781250 O 9.75058383 10.04164382 11.14006615 H 10.78324531 13.20329242 11.28217437 C 10.99638890 12.13447728 11.22329921 H 11.25622530 9.46603103 11.09825310 O 12.24429094 9.26751872 11.06011738 C 12.28995620 11.74484023 11.20716963 C 12.96853718 10.40100415 11.11049446 H 13.04053338 12.53578015 11.25834427 O 14.19825421 10.38583667 11.07669446 27 Lattice="34.86867048 0.0 0.0 0.0 34.86867048 0.0 0.0 0.0 34.86867048" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.97545964 molecule_idx=2362 crystal_idx=2045 pbc="F F F" O 14.53312106 16.67352335 -15.47415440 C 15.37334315 16.72830428 -16.34940001 O 15.59326982 17.90092943 -17.09400599 H 15.85223519 13.97249733 -15.65140761 H 16.23743708 17.90139797 -19.05732679 C 16.30043211 15.70110235 -16.86916604 C 16.45557254 14.37362949 -16.46570541 H 16.62482433 20.36022461 -18.54624212 H 16.66199684 20.18405005 -16.78806470 C 16.65756496 17.69673329 -18.05799366 C 17.06004243 16.25163833 -17.89958625 C 17.28559446 20.15275683 -17.69047075 C 17.40728001 13.60218147 -17.13728293 H 17.55978927 12.55989333 -16.85709956 C 17.79388757 18.72309902 -17.85644663 H 18.00557081 22.19347235 -17.49119774 C 18.01941606 15.49251436 -18.56696386 O 18.12814592 18.48353845 -15.51962818 C 18.17999285 14.15741966 -18.17336534 C 18.41631618 21.18305151 -17.61761779 H 18.49304454 18.62714886 -18.69756548 H 18.63502106 15.91718817 -19.36001141 N 18.63380612 18.31925963 -16.63576475 H 18.92044551 13.53716781 -18.67860771 H 19.02714828 21.17318463 -18.53224602 H 19.07753305 20.98452782 -16.76238149 O 19.75401132 17.83640807 -16.85713989 28 Lattice="49.93499448 0.0 0.0 0.0 49.93499448 0.0 0.0 0.0 49.93499448" Properties=species:S:1:pos:R:3 dft_energy_ryd=-580.31149879 molecule_idx=2363 crystal_idx=2046 pbc="F F F" N 19.68642676 29.73688830 20.59237982 N 20.76431074 29.71034390 20.98011142 N 21.88461997 27.69332541 22.42661780 N 21.95397696 29.84923496 21.31934008 C 22.52583974 28.81981619 22.07517292 H 22.71953847 26.12926254 23.56992551 N 22.85674633 27.04141971 23.13747313 N 23.82100564 28.93738759 22.50180103 H 24.00323227 22.48814103 25.93053993 C 23.98580255 27.79453009 23.16974625 H 23.98303673 20.92028081 26.78170114 N 24.51115578 25.34769022 24.64118273 N 24.44216890 21.78499717 26.52235685 N 24.87594236 24.25181193 25.30863879 N 25.16657183 27.46008691 23.80996202 C 25.44550534 26.31889954 24.51593401 C 25.74819678 21.92921499 26.83413307 H 25.90979821 28.15601662 23.75486449 C 26.12593609 24.20633447 25.81120455 N 26.51055878 23.05706941 26.49209360 N 26.49966546 21.06657396 27.50781945 N 26.70184704 26.28546684 25.06737160 N 27.05242597 25.21847427 25.73003118 C 27.72000452 21.70847587 27.55264716 N 27.80935846 22.89871737 26.96854448 N 28.71585940 20.03760704 28.67437753 N 28.76368402 19.00999248 29.17774792 N 28.84650209 21.17165740 28.17599859 10 Lattice="17.104167359999998 0.0 0.0 0.0 17.104167359999998 0.0 0.0 0.0 17.104167359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-137.79830245 molecule_idx=2364 crystal_idx=2046 pbc="F F F" O 7.19557058 7.89722013 -7.09081558 H 7.55352330 6.91747128 -9.88304347 S 7.52627077 8.71735201 -8.30733740 C 8.33145149 7.59009447 -9.50220148 H 8.77646423 10.38684681 -7.14353663 H 8.77048580 8.16994120 -10.32561658 C 9.04513806 9.65982812 -7.91932673 H 9.09787229 7.01896436 -8.96137286 H 9.39725477 10.17812163 -8.82176952 H 9.80085860 8.95904990 -7.53986966 25 Lattice="28.90903176 0.0 0.0 0.0 28.90903176 0.0 0.0 0.0 28.90903176" Properties=species:S:1:pos:R:3 dft_energy_ryd=-286.69584877 molecule_idx=2365 crystal_idx=2047 pbc="F F F" O 10.99237288 14.25425576 -11.84098776 C 12.26248583 13.77103546 -12.11080911 H 12.66246338 13.79824214 -15.43637883 H 10.92954555 15.20106591 -12.07273359 O 12.60503909 12.66702080 -11.70902733 N 13.07396222 14.63624603 -12.82010245 H 12.64914148 15.33156105 -13.43261140 C 13.75998244 13.83516699 -15.50934177 H 14.06722781 13.41009501 -16.47477376 H 14.06522597 12.10699579 -14.08705316 N 14.24609159 15.26366442 -15.34804018 C 14.44033798 13.10090404 -14.34731571 C 14.39298518 14.17884260 -13.23466565 H 14.79513508 15.39157914 -17.39538274 C 15.20729999 15.64324724 -16.41041510 H 15.35049366 16.73318125 -16.37125292 C 15.10677389 15.19484632 -14.11987739 H 14.97270389 13.86510326 -12.35987000 H 15.31095149 16.18941884 -13.70281721 O 15.86193466 13.01741276 -14.61529715 C 16.33954356 14.41410538 -14.63479616 C 16.54444682 14.91016810 -16.07855330 H 16.72294348 14.04729315 -16.73248114 H 17.41124797 15.58141392 -16.15681712 H 17.24332645 14.47079690 -14.01226126 34 Lattice="44.53995924 0.0 0.0 0.0 44.53995924 0.0 0.0 0.0 44.53995924" Properties=species:S:1:pos:R:3 dft_energy_ryd=-277.52929689 molecule_idx=2366 crystal_idx=2048 pbc="F F F" H 18.84386565 17.78536878 -21.48734156 H 18.97488853 19.43198754 -20.83629523 H 19.11319175 19.15355926 -22.59415113 C 19.36604262 18.74602321 -21.60138524 H 20.26230720 21.19015545 -20.58979258 H 20.66289296 22.76986903 -22.22593512 H 20.91071796 16.55994916 -22.37871164 C 20.88467752 18.55808492 -21.48563939 H 21.11695362 18.17216666 -20.47739023 C 21.33747669 20.95421687 -20.60087069 H 21.13305991 17.88758196 -23.54166551 C 21.38118005 17.54253306 -22.52496947 H 21.63045626 20.59389538 -19.60574453 O 21.58021642 24.46540639 -23.66375693 N 21.58919816 23.01078540 -21.87946216 H 21.38796916 20.28946341 -22.67097085 C 21.63851128 19.88388608 -21.67481333 C 22.15888348 22.18798445 -20.92110083 C 22.21630422 24.00065564 -22.70595271 H 22.47246638 17.41728296 -22.46619716 H 22.72270353 19.68959334 -21.67512622 H 22.95104607 26.86038717 -23.16808164 O 23.28534015 22.39095815 -20.43453412 N 23.48735847 24.31763898 -22.35819820 H 23.88369561 23.81389046 -21.55636430 H 24.08049090 24.93220752 -24.26365925 C 24.02169830 26.67978031 -22.99674478 C 24.29204245 25.18682931 -23.21348756 H 24.23435144 26.93745760 -21.94769919 H 24.60384173 27.31189368 -24.99613794 H 24.72826168 28.60207174 -23.77810891 C 24.87078683 27.52669124 -23.95064142 H 25.34939851 24.95978096 -23.01471074 H 25.94225654 27.30449600 -23.82889136 15 Lattice="23.266595520000003 0.0 0.0 0.0 23.266595520000003 0.0 0.0 0.0 23.266595520000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-264.36233293 molecule_idx=2367 crystal_idx=2049 pbc="F F F" H 9.84738600 9.64309541 -13.25091702 H 9.80576945 12.06994066 -11.88057426 H 13.37302542 11.87879215 -10.66483498 N 10.79329361 9.70641934 -12.88114037 C 10.88088489 12.11965223 -12.10720653 N 11.61682170 8.62145622 -12.91055972 H 10.96814611 12.67322670 -13.05887582 C 11.43928395 10.74359281 -12.29427404 N 11.05032387 14.02413502 -10.47976566 C 11.54706784 12.91729930 -11.02652566 N 11.98833893 14.44263881 -9.57460247 N 12.72845625 9.00313657 -12.35396397 N 12.65594695 10.31382393 -11.96099628 N 12.75585494 12.67342539 -10.47026049 N 13.01859597 13.63856139 -9.55469872 13 Lattice="21.174138720000002 0.0 0.0 0.0 21.174138720000002 0.0 0.0 0.0 21.174138720000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-211.05320625 molecule_idx=2368 crystal_idx=2050 pbc="F F F" O 8.39328825 10.29654800 -10.75395911 O 9.02520582 11.51459839 -9.00886296 N 9.24027433 10.92138966 -10.07719657 H 10.05947034 10.42248911 -12.53368845 H 9.82498471 8.50342581 -11.39337248 N 10.53196227 10.95663223 -10.57594645 C 10.78926652 10.13926085 -11.76221103 O 10.76751868 8.73848296 -11.50971384 H 11.34185176 11.05482558 -8.62932469 C 11.59310793 11.36302372 -9.65171097 H 11.73298208 12.45320448 -9.66401745 H 11.80491575 10.39235513 -12.08859321 H 12.51530466 10.86389728 -9.97153596 13 Lattice="21.174138720000002 0.0 0.0 0.0 21.174138720000002 0.0 0.0 0.0 21.174138720000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-211.05320625 molecule_idx=2369 crystal_idx=2050 pbc="F F F" O 8.18208786 10.53341587 -10.65015570 O 9.37661408 9.30281845 -9.24052304 N 9.24450182 10.19987898 -10.10287379 H 9.98287418 12.69491460 -11.50300558 H 9.64722574 11.20237621 -12.41881389 N 10.39155262 10.88418479 -10.46954969 C 10.33275593 11.67223489 -11.70280367 H 11.54340020 10.34533725 -8.81903410 C 11.64873633 10.38359179 -9.91239544 O 12.05166627 9.12606970 -10.44408346 H 11.34475073 11.69857155 -12.12355889 H 11.45788233 8.46277261 -10.03835566 H 12.41608501 11.11396651 -10.19498024 22 Lattice="34.0836552 0.0 0.0 0.0 34.0836552 0.0 0.0 0.0 34.0836552" Properties=species:S:1:pos:R:3 dft_energy_ryd=-222.40678902 molecule_idx=2370 crystal_idx=2051 pbc="F F F" H 14.22656171 15.05384367 -20.00263359 H 15.00496232 16.16271730 -17.93612724 N 15.08683083 14.51780282 -20.00914959 H 15.12106460 13.64488042 -20.52588166 H 15.99599878 17.79103122 -16.17721330 C 15.99527298 16.14643797 -18.42273929 H 15.99161080 16.97888147 -19.14775919 C 16.15512762 14.84320057 -19.20722009 O 16.90385064 19.93738457 -14.91676264 C 16.97041466 17.71251761 -16.68306155 H 16.99633694 18.53093424 -17.42054041 H 17.07697704 15.54238100 -16.65277507 C 17.10290077 16.36079450 -17.39025310 O 17.16933430 14.13602080 -19.15655396 C 17.91833916 19.23000802 -14.86608353 H 18.08170235 17.09443212 -14.92555470 C 18.07803022 17.92688223 -15.65057525 H 18.07731329 16.28228461 -17.89610077 H 18.95225484 20.42842473 -13.54743388 N 18.98645321 19.55552999 -14.06416182 H 19.06835129 17.91059949 -16.13718642 H 19.84676286 19.01946202 -14.07068436 18 Lattice="24.89737824 0.0 0.0 0.0 24.89737824 0.0 0.0 0.0 24.89737824" Properties=species:S:1:pos:R:3 dft_energy_ryd=-410.66329771 molecule_idx=2371 crystal_idx=2052 pbc="F F F" O 9.87069316 10.98566807 -12.21975594 O 10.10492595 12.73671945 -13.94698739 H 10.62549774 13.75465678 -11.10463385 S 10.58128200 11.40834483 -13.42634276 H 10.55046384 13.70464303 -12.83448557 O 10.88712442 10.41422745 -14.44419119 N 11.17813250 13.96322143 -11.95003712 H 11.50386024 14.94085821 -11.89505420 C 12.21028920 11.90995922 -12.75771969 C 12.33819711 13.08016529 -12.07207116 H 13.17353046 10.26093622 -13.51509424 N 13.28866870 11.10378058 -12.94718185 C 13.60306970 13.54025859 -11.55311067 O 13.77316254 14.62864699 -10.97914952 C 14.58463654 11.41145711 -12.48597490 N 14.64671564 12.62580028 -11.78440075 O 15.55473518 10.69048716 -12.68460195 H 15.57282680 12.88798110 -11.44701899 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2372 crystal_idx=2052 pbc="F F F" H 4.84422483 4.28406032 -4.69154636 O 5.00668902 5.24380956 -4.68642995 H 5.14908615 5.47213013 -5.62202370 19 Lattice="27.3024864 0.0 0.0 0.0 27.3024864 0.0 0.0 0.0 27.3024864" Properties=species:S:1:pos:R:3 dft_energy_ryd=-376.70189746 molecule_idx=2373 crystal_idx=2053 pbc="F F F" H 11.63446131 14.38880239 -14.74540869 H 12.05757959 12.42362212 -13.30192848 O 12.02545383 11.29136740 -12.01292126 O 12.19133647 16.34841964 -13.72648234 C 12.62212178 13.92773252 -14.83996550 H 12.70095976 13.42857894 -15.81870137 N 12.81751916 12.97249947 -13.74701130 N 13.22034726 11.20426161 -11.56925521 N 13.37674716 16.07646329 -13.91641167 O 13.52742411 10.42851013 -10.66056080 N 13.64775784 14.96949363 -14.82041920 C 13.99501568 12.79090761 -13.10882867 N 14.25211269 11.97019798 -12.07293397 O 14.35870626 16.69011431 -13.49546698 C 14.98888535 14.39686975 -14.69613150 N 15.06788844 13.52822640 -13.52608725 H 15.15573407 13.83617019 -15.63071500 H 15.72812174 15.19749057 -14.61070394 H 15.92788881 13.42633321 -12.99612825 19 Lattice="27.3024864 0.0 0.0 0.0 27.3024864 0.0 0.0 0.0 27.3024864" Properties=species:S:1:pos:R:3 dft_energy_ryd=-376.70189746 molecule_idx=2374 crystal_idx=2053 pbc="F F F" H 11.63446131 12.90551984 -14.74540869 H 12.05757959 14.87070011 -13.30192848 O 12.02545383 16.00295483 -12.01292126 O 12.19133647 10.94590259 -13.72648234 C 12.62212178 13.36658971 -14.83996550 H 12.70095976 13.86574329 -15.81870137 N 12.81751916 14.32182276 -13.74701130 N 13.22034726 16.09006062 -11.56925521 N 13.37674716 11.21785894 -13.91641167 O 13.52742411 16.86581210 -10.66056080 N 13.64775784 12.32482860 -14.82041920 C 13.99501568 14.50341462 -13.10882867 N 14.25211269 15.32412425 -12.07293397 O 14.35870626 10.60420792 -13.49546698 C 14.98888535 12.89745248 -14.69613150 N 15.06788844 13.76609583 -13.52608725 H 15.15573407 13.45815204 -15.63071500 H 15.72812174 12.09683166 -14.61070394 H 15.92788881 13.86798902 -12.99612825 33 Lattice="34.919050320000004 0.0 0.0 0.0 34.919050320000004 0.0 0.0 0.0 34.919050320000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-363.9115294 molecule_idx=2375 crystal_idx=2054 pbc="F F F" H 14.29272093 16.26022832 -19.48511583 C 15.35065508 16.31075116 -19.76664518 H 15.47147798 16.58873594 -20.81739421 H 15.62577322 17.81151598 -18.07449797 H 15.59784455 14.20648297 -18.89757322 C 16.18209595 17.17444333 -18.78016319 C 16.15723519 15.07178255 -19.27438440 H 16.15148346 17.32985060 -15.95195343 H 16.61510320 16.53504626 -13.64768014 N 16.69717326 15.91447015 -18.18129822 O 17.03467601 14.31202824 -16.60794981 C 16.92096080 15.51480667 -16.90315926 H 16.90888989 19.33694595 -17.01629163 H 16.94140923 14.73879164 -19.96813909 C 16.99946238 16.63446723 -15.84098125 C 17.29553503 17.97663392 -19.48734603 C 17.25976920 16.08617555 -14.41087880 H 17.22095318 14.99397159 -14.36214606 O 17.43038719 17.97044065 -20.72304372 C 17.96630290 19.24665646 -17.31298768 N 18.14226318 18.67350457 -18.67946918 H 17.96856755 21.38123549 -17.94354520 N 18.31720221 17.32564318 -15.77328085 C 18.68606496 16.70794782 -14.47739417 C 18.66186724 20.54357980 -17.81177655 H 18.61322461 20.23876901 -20.07514065 C 18.77187424 18.53299129 -16.20359486 H 18.94261067 17.46352704 -13.72249924 C 18.98744337 19.80209332 -19.14070511 H 19.50744700 15.98373006 -14.56788283 H 19.51885815 20.83564399 -17.19738286 O 19.78785741 19.04627584 -15.70200031 H 20.04088296 19.51690549 -19.26177097 46 Lattice="43.800561 0.0 0.0 0.0 43.800561 0.0 0.0 0.0 43.800561" Properties=species:S:1:pos:R:3 dft_energy_ryd=-481.7521124 molecule_idx=2376 crystal_idx=2055 pbc="F F F" H 19.67497896 22.65191509 -25.97044255 H 19.66939870 25.09274123 -25.99255220 H 19.83205326 16.79974361 -23.98889050 H 19.93878243 16.13146968 -22.31274791 C 20.20368114 22.64471241 -25.01537119 C 20.18967239 25.11807760 -25.03404646 H 20.31296783 20.52050112 -24.91837056 H 20.26696355 27.26938918 -24.92209742 C 20.43893468 16.73415545 -23.07639640 C 20.52701981 23.90047955 -24.41070926 C 20.52565648 26.32779549 -24.43645299 C 20.55334322 21.46116797 -24.42869136 O 20.59744802 18.05264712 -22.47991901 C 21.19654975 26.34874986 -23.20836283 C 21.21430046 23.91345609 -23.15349580 C 21.24871220 21.43624136 -23.17333459 C 21.32899716 18.92015231 -23.24416827 H 21.44639561 27.31437649 -22.77239814 H 21.42320587 16.32013134 -23.33425406 C 21.54887070 25.16327974 -22.54193843 C 21.56331056 22.66972860 -22.53026134 C 21.59676700 20.21055270 -22.52774707 O 21.70821561 18.66151810 -24.38154075 O 22.08859389 18.66151834 -19.41532676 C 22.20011633 20.21055315 -21.26907961 C 22.23348221 22.66973973 -21.26655101 C 22.24798375 25.16330314 -21.25486723 H 22.37355420 16.32012713 -20.46258481 H 22.35046452 27.31441344 -21.02433015 C 22.46781713 18.92014798 -20.55259745 C 22.54810877 21.43627898 -20.62348161 C 22.58250119 23.91348617 -20.64329951 C 22.60031649 26.34877921 -20.58837877 O 23.19934117 18.05263852 -21.31691120 C 23.24341701 21.46117312 -19.36810669 C 23.27109917 26.32780887 -19.36025532 C 23.26972841 23.90050269 -19.38607679 C 23.35782535 16.73413905 -20.72044703 H 23.52980781 27.26939181 -18.87460810 H 23.48381705 20.52055002 -18.87844133 C 23.60708346 25.11805782 -18.76266446 C 23.59307049 22.64477729 -18.78139951 H 23.85798801 16.13144969 -21.48408880 H 23.96471257 16.79973628 -19.80795733 H 24.12738214 25.09267387 -17.80419420 H 24.12175818 22.65196573 -17.82635767 46 Lattice="43.800561 0.0 0.0 0.0 43.800561 0.0 0.0 0.0 43.800561" Properties=species:S:1:pos:R:3 dft_energy_ryd=-481.7521124 molecule_idx=2377 crystal_idx=2055 pbc="F F F" H 19.67503289 21.14482532 17.82635767 H 19.66940893 18.70411718 17.80419420 H 19.83207850 26.99705477 19.80795733 H 19.93880306 27.66534136 21.48408880 C 20.20372058 21.15201376 18.78139951 C 20.18970761 18.67873323 18.76266446 H 20.31297402 23.27624103 18.87844133 H 20.26698326 16.52739924 18.87460810 C 20.43896572 27.06265200 20.72044703 C 20.52706266 19.89628836 19.38607679 C 20.55337406 22.33561793 19.36810669 C 20.52569190 17.46898218 19.36025532 O 20.59744990 25.74415253 21.31691120 C 21.19647458 17.44801184 20.58837877 C 21.21428988 19.88330488 20.64329951 C 21.24868230 22.36051207 20.62348161 C 21.32897394 24.87664307 20.55259745 H 21.44632655 16.48237761 21.02433015 H 21.42323687 27.47666392 20.46258481 C 21.54880732 18.63348791 21.25486723 C 21.56330886 21.12705132 21.26655101 C 21.59667474 23.58623790 21.26907961 O 21.70819718 25.13527271 19.41532676 O 22.08857546 25.13527295 24.38154075 C 22.20002407 23.58623835 22.52774707 C 22.23348051 21.12706245 22.53026134 C 22.24792037 18.63351131 22.54193843 H 22.37358520 27.47665971 23.33425406 H 22.35039546 16.48241456 22.77239814 C 22.46779391 24.87663874 23.24416827 C 22.54807887 22.36054969 23.17333459 C 22.58249061 19.88333496 23.15349580 C 22.60024132 17.44804119 23.20836283 O 23.19934305 25.74414393 22.47991901 C 23.27113459 17.46899556 24.43645299 C 23.24344785 22.33562308 24.42869136 C 23.26977126 19.89631150 24.41070926 C 23.35785639 27.06263560 23.07639640 H 23.52982752 16.52740187 24.92209742 H 23.48382324 23.27628993 24.91837056 C 23.60711868 18.67871345 25.03404646 C 23.59310993 21.15207864 25.01537119 H 23.85800864 27.66532137 22.31274791 H 23.96473781 26.99704744 23.98889050 H 24.12739237 18.70404982 25.99255220 H 24.12181211 21.14487596 25.97044255 23 Lattice="25.38101412 0.0 0.0 0.0 25.38101412 0.0 0.0 0.0 25.38101412" Properties=species:S:1:pos:R:3 dft_energy_ryd=-312.11045718 molecule_idx=2378 crystal_idx=2056 pbc="F F F" H 9.81620284 12.03456623 -13.45904702 H 10.06057564 13.31027137 -11.43880715 C 10.85315775 12.19066278 -13.12748453 C 11.00816540 12.97935299 -11.88504531 O 11.14808453 11.52326000 -11.86168107 H 11.51930374 12.74704342 -15.06991378 H 11.70373207 11.02463685 -14.69880575 C 11.82280940 12.03875006 -14.28603260 H 11.88240890 14.89246182 -11.68511696 C 12.15352330 13.85851118 -11.42030162 H 12.16204867 13.80849054 -10.31812174 O 12.79284083 14.74054245 -14.24970475 N 13.26104496 12.22120909 -14.04616657 H 13.24957723 10.48898448 -12.86026455 C 13.58895460 13.59055324 -11.88444444 H 13.58532541 11.66985079 -10.86676151 S 13.74919202 13.79445996 -13.69001237 C 13.90130660 11.35189079 -13.02737853 C 14.11816617 12.15612916 -11.69179869 H 14.25735893 14.33358638 -11.43002916 H 14.86706743 11.00947779 -13.41876558 O 15.16846657 13.90203964 -13.98855207 H 15.18708916 12.18967106 -11.45216658 11 Lattice="18.12891024 0.0 0.0 0.0 18.12891024 0.0 0.0 0.0 18.12891024" Properties=species:S:1:pos:R:3 dft_energy_ryd=-236.63276732 molecule_idx=2379 crystal_idx=2057 pbc="F F F" H 7.99569822 9.42779487 -11.33027305 O 7.98156820 8.91655362 -7.19876260 N 7.98975425 9.92754661 -9.49274726 O 8.09832214 7.41350196 -9.25079582 H 8.28911827 10.80583594 -9.05006608 S 8.49730765 8.60144844 -8.51972224 O 8.64531963 9.90194415 -10.77369528 C 10.29319395 8.66756563 -8.51081038 H 10.65087522 7.67078406 -8.22725923 H 10.61501935 8.91360337 -9.53046033 H 10.61370873 9.42330693 -7.78529334 18 Lattice="29.7518886 0.0 0.0 0.0 29.7518886 0.0 0.0 0.0 29.7518886" Properties=species:S:1:pos:R:3 dft_energy_ryd=-265.80820563 molecule_idx=2380 crystal_idx=2058 pbc="F F F" H 12.63986289 12.95893292 -16.07330475 C 13.60196616 13.35017433 -16.42438660 H 13.44122925 13.93295856 -17.34180723 H 13.82836990 14.31808087 -11.53816744 N 13.84034807 14.11869066 -14.08323924 H 13.86214276 16.10195719 -11.72917288 H 14.24441369 12.49624059 -16.68919162 C 14.23516313 14.18807340 -15.36177858 C 14.40905943 15.16556980 -11.91588887 N 14.62971318 14.96386296 -13.33790736 H 15.37952417 15.20981736 -11.40430989 C 15.31090268 15.12546387 -15.47556268 C 15.52602908 15.60484335 -14.14409611 C 16.21746476 15.75342292 -16.33611764 C 16.38715352 15.61109386 -17.72658550 N 16.52634160 15.49625937 -18.88470788 N 16.47842737 16.51656059 -13.91070960 S 17.18602945 16.83213842 -15.36720723 26 Lattice="27.12181752 0.0 0.0 0.0 27.12181752 0.0 0.0 0.0 27.12181752" Properties=species:S:1:pos:R:3 dft_energy_ryd=-349.62237678 molecule_idx=2381 crystal_idx=2059 pbc="F F F" H 10.94348020 12.57738879 -14.15264613 H 11.11051440 13.93495024 -12.03203276 H 11.60546229 11.59888794 -12.82813101 H 11.67187825 15.13104190 -14.35298952 C 11.81626124 12.45081272 -13.49309686 C 12.00492595 13.73661815 -12.63789036 C 12.39617518 14.92144366 -13.55564465 H 12.56403432 15.83273419 -12.96545127 H 12.63333475 13.70342514 -15.88883532 H 12.91789050 11.22776923 -14.94774266 C 13.07371074 12.13945727 -14.35560613 C 13.29478526 13.62393729 -11.78652790 H 13.31346026 12.75636025 -11.11455372 C 13.44019850 13.37056612 -15.22349114 H 13.45420190 14.54149284 -11.20316866 C 13.71895426 14.38278287 -14.10606706 H 14.25828737 11.32879392 -12.64530175 C 14.32501842 13.50572596 -12.91312555 C 14.33071191 12.06935576 -13.45195647 H 14.34871298 13.17337815 -15.80895454 O 14.68814888 15.43378786 -14.39049674 H 15.22988347 11.87506257 -14.05171603 O 15.61717643 14.08955654 -12.57726042 S 16.15295474 14.95435009 -13.85378134 O 16.74921605 14.06053028 -14.82239128 O 16.86375384 16.10292220 -13.36427279 28 Lattice="30.085284599999998 0.0 0.0 0.0 30.085284599999998 0.0 0.0 0.0 30.085284599999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-682.78586727 molecule_idx=2382 crystal_idx=2060 pbc="F F F" S 11.61556623 14.94439454 -16.73258323 O 12.25878039 13.76831903 -15.73769556 O 12.25601519 16.25658046 -15.91851523 O 12.29765305 14.85050383 -18.02924339 O 13.59793415 14.15523332 -12.96664368 O 13.51690639 16.34046811 -13.18524452 N 13.72644107 15.20134533 -13.60600682 C 13.71255027 13.75132733 -15.67681646 C 13.71080969 16.27578478 -15.89414724 H 13.94734597 12.90204160 -15.02914494 H 13.97799058 17.22834856 -15.42889729 H 14.09316949 16.23962915 -16.92318633 H 14.13356795 13.59292448 -16.67949896 C 14.25823247 15.07211565 -15.09723049 C 15.82448207 15.07210885 -14.98548447 H 15.94914409 13.59292730 -13.40321370 H 15.98954930 16.23962977 -13.15952925 H 16.10472846 17.22834371 -14.65382430 H 16.13536206 12.90203911 -15.05356527 C 16.37191003 16.27578510 -14.18857362 C 16.37015901 13.75132854 -14.40588961 N 16.35626547 15.20143349 -16.47670271 O 16.56580851 16.34041279 -16.89745335 O 16.48478669 14.15518331 -17.11609279 O 17.78506559 14.85050694 -12.05348006 O 17.82670327 16.25657830 -14.16420083 O 17.82393155 13.76831559 -14.34501659 S 18.46714098 14.94439102 -13.35011906 15 Lattice="26.517259439999997 0.0 0.0 0.0 26.517259439999997 0.0 0.0 0.0 26.517259439999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-264.13270072 molecule_idx=2383 crystal_idx=2061 pbc="F F F" H 10.59137698 11.79512988 -13.98911897 O 10.37328537 11.61214685 -13.03353479 H 11.44102743 12.22677417 -11.42939693 N 11.29982123 12.45161508 -12.40922551 C 12.15886119 13.13706632 -13.19850518 O 12.02401122 13.07398129 -14.44725220 H 12.93525742 15.03203989 -12.62389306 H 13.24468245 13.76507262 -11.41341005 C 13.20729815 13.97298148 -12.49050023 C 14.62408194 13.76840977 -13.03805232 H 13.95737156 13.57605683 -14.99461536 N 14.74423627 13.82768521 -14.38776410 O 15.62582280 13.62153730 -12.30613006 O 16.00449907 13.51389958 -14.91703110 H 16.52563604 13.38287282 -14.07883929 19 Lattice="29.25481104 0.0 0.0 0.0 29.25481104 0.0 0.0 0.0 29.25481104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-282.85532129 molecule_idx=2384 crystal_idx=2062 pbc="F F F" N 10.89828155 13.22194453 -13.92780893 N 11.25822199 13.44820323 -12.69051663 H 11.95691101 13.50585819 -15.70466492 N 11.96341637 13.57825918 -14.69044432 N 12.52598741 13.94086304 -12.62311578 C 12.96781834 14.02166784 -13.88838422 O 13.80997095 14.10987817 -16.62797427 H 14.23154451 14.20144696 -17.50266927 C 14.27642418 14.50435912 -14.30668200 C 14.69519962 14.55018181 -15.65535946 H 14.85938285 14.92313199 -12.28736664 C 15.18255213 14.95769104 -13.32695474 C 15.96032527 15.02418690 -16.00669866 H 16.27699454 15.05217491 -17.05055177 C 16.44350130 15.43784173 -13.66003724 C 16.83269937 15.47227610 -15.00921294 H 17.12716858 15.78511309 -12.88365298 O 18.06316648 15.93372979 -15.41834014 H 18.56723812 16.22799707 -14.63636954 42 Lattice="37.59267456 0.0 0.0 0.0 37.59267456 0.0 0.0 0.0 37.59267456" Properties=species:S:1:pos:R:3 dft_energy_ryd=-464.24547134 molecule_idx=2385 crystal_idx=2063 pbc="F F F" H 17.06367789 17.37890051 -22.40818430 H 17.26662409 19.60140196 -22.30996277 S 17.36449628 15.98582828 -19.84691327 H 17.42181167 21.67255406 -18.09629665 H 17.49098408 17.39428037 -17.96521803 H 17.49606965 20.58381399 -16.03040627 H 17.78806793 18.34549156 -19.43492935 C 18.03646202 17.40876997 -18.91875351 H 18.06455745 15.06381714 -21.88850435 H 18.14531129 15.89317911 -16.44871391 C 18.14465823 17.17055825 -22.30740420 C 18.36356070 15.98732529 -21.37213406 C 18.37106662 19.54245025 -22.34623111 O 18.44781211 20.74633289 -20.25627409 C 18.52159344 21.79857527 -18.08058137 H 18.55298931 16.94541849 -23.31569369 C 18.59587772 20.70126949 -15.99246202 H 18.68489768 19.60748132 -23.40825432 H 18.75174511 21.64479831 -22.12050432 H 18.74981276 22.77907388 -17.61620660 O 18.76432462 18.31712129 -15.81849648 O 18.81363010 18.31711684 -21.75945653 H 18.82813332 22.77907639 -19.96174049 H 18.82619645 21.64480226 -15.45744135 H 18.89303876 19.60748182 -14.16969693 C 18.98206214 20.70126821 -21.58548673 H 19.02497144 16.94542357 -14.26225088 C 19.05634501 21.79857837 -19.49736385 O 19.13013382 20.74632778 -17.32167511 C 19.20688281 19.54245524 -15.23171699 C 19.21439439 15.98732904 -16.20581631 C 19.43329771 17.17056411 -15.27054443 H 19.43264290 15.89316939 -21.12924694 H 19.51338995 15.06382034 -15.68944307 C 19.54148646 17.40877102 -18.65919461 H 19.78987632 18.34549264 -18.14301780 H 20.08187019 20.58382077 -21.54752712 H 20.08696452 17.39428085 -19.61272918 H 20.15612184 21.67254443 -19.48165074 S 20.21346085 15.98583208 -17.73103896 H 20.31132252 19.60140444 -15.26797369 H 20.51428171 17.37890265 -15.16976771 24 Lattice="31.2384114 0.0 0.0 0.0 31.2384114 0.0 0.0 0.0 31.2384114" Properties=species:S:1:pos:R:3 dft_energy_ryd=-630.66481652 molecule_idx=2386 crystal_idx=2064 pbc="F F F" H 13.04790290 16.13448503 -16.40098146 S 13.11514155 13.48229518 -15.01417260 S 13.16822435 13.79507518 -17.07153654 C 13.57303399 15.50625335 -17.12444955 H 14.06834936 17.46692860 -13.82256664 C 14.43184996 16.05782518 -18.00829485 S 14.44286953 14.83078571 -12.28702890 H 14.61971981 17.13379631 -17.99520319 C 14.83637216 13.49099223 -14.65350807 C 15.13461231 17.37426017 -13.60431934 S 15.30020820 15.14824766 -19.23881953 C 15.37890009 14.03896779 -13.54633713 S 15.54529613 16.59178699 -12.08403769 H 15.47033946 12.98628891 -15.38609125 H 15.73399232 18.34733608 -15.39311080 C 16.05141301 17.85490123 -14.47109792 H 16.45749560 13.98915796 -13.38215147 S 17.23690248 15.82667429 -18.85610859 H 17.29672126 13.94836035 -17.30213364 C 17.52119464 15.01740032 -17.32127970 S 17.79044961 17.78876265 -14.21073042 C 17.99937162 15.62990921 -16.21745819 H 18.16977133 15.05711037 -15.30303935 S 18.43854269 17.33107350 -16.13421755 26 Lattice="28.369988640000003 0.0 0.0 0.0 28.369988640000003 0.0 0.0 0.0 28.369988640000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-217.19504972 molecule_idx=2387 crystal_idx=2065 pbc="F F F" H 11.25098598 14.16116014 -13.75022096 H 11.57614819 13.87063421 -15.98784036 H 12.32367262 12.06780756 -13.10341065 C 12.32657727 14.06217727 -13.96042703 C 12.53769668 13.75420022 -15.46650178 H 12.71967310 13.35001168 -11.95560365 H 12.77571996 15.04047875 -13.73072276 H 12.82491912 12.69602213 -15.59687223 C 12.88638840 13.00749521 -12.98988735 H 13.35448657 15.70398106 -15.94538852 H 13.44244390 14.53560547 -17.26978447 C 13.56921047 14.64947444 -16.18154561 C 14.39134821 12.68655492 -13.18878736 H 14.51530038 12.11691110 -14.12244870 H 14.75131159 12.05309776 -12.36372059 C 15.04628183 14.35354698 -15.84157834 C 15.21150985 13.92480346 -13.30885162 H 15.25007900 13.29099451 -16.05801927 H 15.18630725 14.55000457 -11.34710170 C 15.42600796 14.67200467 -14.42978574 H 15.69135752 14.95307178 -16.50150041 N 15.77856376 14.53197823 -12.18269414 C 16.11981272 15.89103014 -14.02255740 N 16.16437496 15.83283131 -12.59512628 O 16.60797812 16.81424282 -14.69082909 H 17.01801174 16.17604677 -12.15496111 26 Lattice="33.64912908 0.0 0.0 0.0 33.64912908 0.0 0.0 0.0 33.64912908" Properties=species:S:1:pos:R:3 dft_energy_ryd=-267.92052579 molecule_idx=2388 crystal_idx=2066 pbc="F F F" N 14.20956002 17.48791961 -17.64224783 N 14.46336207 16.77496982 -16.48985647 H 14.77864713 16.24668310 -13.93299131 H 14.83721622 18.59941346 -19.95177282 C 15.39132302 17.71258659 -18.21748822 N 15.63615617 18.47529249 -19.33680307 C 15.75868084 15.78636800 -14.04835407 C 15.77445697 16.56990047 -16.39106070 H 15.87526946 15.06130186 -12.01929179 C 16.37517414 15.12505128 -12.98928668 N 16.41268531 17.14766380 -17.49233470 C 16.42205680 15.86882405 -15.28968207 C 16.97902291 18.43415288 -19.91956652 H 17.09675035 19.30508476 -20.57808507 H 17.14767518 17.52162543 -20.52484974 N 17.59559937 14.54707281 -13.06113298 C 17.68236177 15.24742617 -15.38276152 C 17.83203445 17.29171057 -17.83384571 H 17.85211382 19.42360686 -18.21206549 C 18.00200147 18.49128590 -18.77630411 H 18.18564940 16.36760159 -18.31915276 C 18.21496722 14.61644873 -14.25427532 H 18.23851913 15.21989797 -16.31827121 H 18.40283263 17.43214761 -16.90693710 H 19.02255379 18.49195272 -19.18126313 H 19.19601533 14.13669646 -14.31300463 32 Lattice="51.51645576000001 0.0 0.0 0.0 51.51645576000001 0.0 0.0 0.0 51.51645576000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-557.94711502 molecule_idx=2389 crystal_idx=2067 pbc="F F F" H 21.25210213 21.38714543 22.54843142 C 22.27127694 21.02717222 22.36018048 H 22.36762953 19.97741459 22.65542510 H 22.52074001 21.15438598 21.29972459 N 23.20883654 21.78088494 23.17985029 N 23.36311900 23.09884312 23.09752575 N 23.98308061 21.18828843 24.11544500 C 24.28157932 23.31175606 24.06145449 N 24.35165323 27.75158057 24.86125985 N 24.54514323 28.78961618 24.07085655 N 24.72623014 24.61243553 24.31609076 N 24.67180823 22.15106813 24.68400764 N 25.33852516 24.68882770 25.42418494 C 25.53991590 27.09233089 24.88638531 H 25.64664590 30.42043965 22.51126437 N 25.78389570 25.94707827 25.69479805 N 25.82629957 28.71397640 23.66142336 C 26.44132819 29.73376295 22.81931806 N 26.38991457 26.00605223 26.91743498 N 26.49363333 27.66729414 24.14273713 N 26.75530830 27.17964730 27.22846325 H 26.90089254 29.25414027 21.94771818 H 27.20584789 30.26861829 23.39693698 C 27.37261436 27.22889220 28.48004035 N 27.62111682 26.19809136 29.31997476 N 27.80337888 28.42772292 28.97951149 H 27.78970818 25.91450616 32.16861033 N 28.21195173 26.83043326 30.32638923 N 28.33437730 28.16467800 30.15538646 C 28.65597419 26.14782741 31.53537821 H 29.16303500 25.22003885 31.24859881 H 29.33909568 26.82170877 32.06185196 84 Lattice="42.245983079999995 0.0 0.0 0.0 42.245983079999995 0.0 0.0 0.0 42.245983079999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-871.07005795 molecule_idx=2390 crystal_idx=2068 pbc="F F F" H 14.51961404 18.94377334 19.68152989 O 14.54908058 20.50447781 17.64716741 C 15.52123966 18.93722689 19.23641687 C 15.54483354 20.03656446 18.18134411 H 15.68342987 17.97740245 18.72580131 O 16.47601819 19.98506172 21.21144354 H 16.34413434 22.31465036 17.18791599 C 16.55452802 19.13061129 20.33674532 H 16.48063061 21.06328644 15.92427672 O 16.82181400 20.40394906 17.87886741 C 16.93075863 21.44688856 16.85086859 O 17.56380273 18.22015178 20.23012679 H 18.07687454 18.32517813 22.26095085 C 18.40260332 21.77067449 16.68427161 C 18.58168820 18.26791831 21.29009760 H 18.49951740 22.50103735 15.86731845 H 18.49344729 23.24497189 18.27493589 H 18.70908575 17.00812671 25.96851727 H 19.09807077 17.30467542 21.20366171 H 18.94132923 20.86150648 16.37273335 H 18.98520748 21.60586913 18.76699251 H 19.07139450 20.36629983 21.39109170 C 19.04332529 22.34551133 17.95274627 H 19.27280644 18.66906068 26.32684317 C 19.55906084 19.42741750 21.09124354 C 19.58919152 17.62872718 26.18063612 H 19.78271361 19.50079051 20.01477034 O 19.96288617 18.12536550 23.82315832 H 20.06770823 17.26234690 27.09852409 H 20.31933080 20.18361145 23.72911749 H 20.15045002 15.54807542 24.31424966 H 20.38137713 25.99543770 18.25319995 H 20.56478210 26.41577835 16.52875227 C 20.49954880 22.72262952 17.74234444 C 20.56764580 17.55216684 25.01806785 H 20.49579400 23.99665339 19.49933876 C 20.77334820 19.23700966 23.37561143 O 20.59707552 23.77407914 16.75347206 C 20.87981941 19.22767999 21.85427654 H 20.92910592 21.71607483 20.30965284 C 21.09322923 26.04876421 17.41841841 H 21.07921455 21.84372938 17.39398682 C 21.00627325 16.12384247 24.69143138 H 21.34093443 18.27224052 21.55355434 C 21.19804845 23.32578836 18.96386081 H 21.57773523 20.02990248 21.56613645 H 21.39668447 15.63474007 25.59371721 O 21.70107886 18.38431964 25.33021749 C 21.68022768 24.66495305 17.14359676 H 21.78866094 16.13684721 23.92070148 H 21.89972474 26.75007714 17.67191351 C 21.77671941 22.30841662 19.93262023 C 22.11125703 19.00333460 24.09201325 H 21.96783766 23.72432137 21.58155618 H 22.38043911 25.10069036 15.14863724 H 22.33497849 20.87619806 25.09671913 O 22.24645366 24.10467683 18.34985840 H 22.43378736 21.61898909 19.37702690 H 22.72001559 18.28937764 23.49953307 C 22.54470962 22.90578476 21.12336664 H 22.66919376 22.13057941 21.89493078 C 22.76879090 24.67271957 16.08156412 C 22.92700496 20.24233666 24.41616735 H 23.09654211 20.81381688 23.49133869 H 23.11270038 23.64755893 15.89641226 H 23.61674083 25.27983169 16.42511267 H 24.11480595 19.18813102 25.88893923 C 23.93091949 23.39876310 20.72166470 H 23.88145265 24.25444344 20.04047473 C 24.27774104 19.88284792 25.05110209 H 24.46281372 21.64819622 26.32724499 H 24.51530885 22.59429928 20.25572162 O 24.63596204 23.86089277 21.92130667 H 24.90232421 19.35995257 24.30927971 C 25.04210365 21.07890167 25.58450750 O 25.31365155 21.96902359 24.45037195 H 26.02855659 24.83909346 23.68089234 H 26.00107698 20.79184651 26.03734674 C 25.84058351 23.27411951 22.19070081 C 26.19284755 22.97714258 24.70037610 C 26.43376749 23.84052367 23.46610488 O 26.37686765 22.41174215 21.50626121 O 26.72724685 23.17853195 25.78198345 H 27.52135478 23.92243338 23.34568942 17 Lattice="24.24333996 0.0 0.0 0.0 24.24333996 0.0 0.0 0.0 24.24333996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-155.50629413 molecule_idx=2391 crystal_idx=2069 pbc="F F F" H 10.00371953 12.16091877 -9.49478617 N 10.61536182 12.98118836 -9.58516048 H 10.80157794 11.04646951 -13.92143147 H 10.88632319 13.85866279 -11.43827381 N 11.08215102 13.00852935 -10.91793512 H 11.42648241 12.77339592 -8.98884537 C 11.82520281 11.98954456 -11.46151338 C 11.89329125 11.07390449 -13.79625657 H 11.90868645 13.17767225 -13.26812332 O 12.08773098 10.96132198 -10.81705323 H 12.21319505 10.12154599 -13.35194186 C 12.32841205 12.23176073 -12.88470290 H 12.35909167 11.17950665 -14.78657099 C 13.86283877 12.34769510 -12.83697868 H 14.18147850 13.17847780 -12.19121668 H 14.28576988 11.41675925 -12.43513922 H 14.26203643 12.51599621 -13.84742053 18 Lattice="25.0242804 0.0 0.0 0.0 25.0242804 0.0 0.0 0.0 25.0242804" Properties=species:S:1:pos:R:3 dft_energy_ryd=-217.49967148 molecule_idx=2392 crystal_idx=2070 pbc="F F F" H 10.01568693 13.36770169 -12.36182409 H 10.84429813 12.19823830 -14.34663456 C 10.89392848 13.84046974 -12.82396034 H 10.60574611 14.85204701 -13.13287269 C 11.49166732 13.00444971 -13.97924448 H 11.79261374 13.64103872 -14.82257708 C 11.99733518 13.89450063 -11.75787476 O 11.97831472 14.46631817 -10.66795852 N 12.68472930 12.38644943 -13.37970156 O 12.39178122 10.12487393 -13.82880720 N 13.07205990 13.16166103 -12.24832863 C 12.86817330 11.03041658 -13.14374353 H 13.26504528 10.28474526 -11.17335167 H 13.75506026 12.54236710 -10.37721141 C 13.77724635 10.91433881 -11.91286708 C 14.00697517 12.36746600 -11.43117435 H 15.03705085 12.70128784 -11.61530804 H 14.71206336 10.41140563 -12.18633567 9 Lattice="17.1704232 0.0 0.0 0.0 17.1704232 0.0 0.0 0.0 17.1704232" Properties=species:S:1:pos:R:3 dft_energy_ryd=-177.15058485 molecule_idx=2393 crystal_idx=2071 pbc="F F F" H 7.20410164 7.57391335 -9.47705543 C 7.89281150 7.76845105 -8.65678663 N 7.96480213 6.90741419 -7.60282302 H 8.47579660 9.77818427 -10.36181573 C 8.75134542 8.86448073 -8.55468608 N 8.79647256 7.20326751 -6.67500180 N 8.84370396 9.92994226 -9.42723860 S 9.62548607 8.71982327 -7.08446175 H 9.68582738 10.49487070 -9.40047820 42 Lattice="44.020126080000004 0.0 0.0 0.0 44.020126080000004 0.0 0.0 0.0 44.020126080000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-554.98651591 molecule_idx=2394 crystal_idx=2072 pbc="F F F" H 17.48275570 20.22956014 -24.09971151 H 17.99503498 25.17441528 -24.15412960 H 18.24577784 18.07864402 -23.09933758 C 18.52617480 20.09201806 -23.81587876 S 18.88133063 22.56524604 -24.92348587 C 18.95801098 18.88927498 -23.25328141 C 19.03031335 25.07402775 -23.82595193 H 19.16488537 27.08732512 -23.06955692 C 19.44239977 21.12958653 -24.04617385 C 19.68835265 26.14180967 -23.20928844 C 19.70677122 23.86431571 -24.04709558 C 20.29584702 18.73303273 -22.87726545 H 20.64156537 17.80311231 -22.42424040 C 20.78626577 20.98299462 -23.65206812 C 21.00572180 25.99022089 -22.75952788 C 21.03863881 23.71772493 -23.61354761 C 21.21374224 19.78075390 -23.04620464 H 21.48408197 23.78521806 -19.85142852 H 21.51379078 26.81425955 -22.25828320 C 21.67187646 24.77481708 -22.94008698 S 21.97928991 22.25722220 -23.96073983 S 22.03503317 21.05885109 -20.40541296 C 22.50214043 23.59244366 -19.51141733 C 22.63614055 19.58702460 -22.63925739 H 22.68897397 24.63938334 -22.57099225 H 22.76385957 25.54880363 -18.64250408 H 23.05258497 18.31608036 -24.32157581 C 23.07245266 22.32759993 -19.73307648 C 23.14603836 20.15823600 -21.45165369 C 23.22754333 24.58266502 -18.84207184 C 23.46965300 18.77909718 -23.42668868 C 24.40343597 22.08492040 -19.34203015 C 24.49113728 19.94267524 -21.09435393 C 24.54440424 24.33421429 -18.43720970 C 24.81116355 18.58984163 -23.08419801 H 25.11327943 25.10300016 -17.91414258 C 25.14168372 23.10078094 -18.71328421 S 25.15202267 20.49275566 -19.54316076 C 25.32839748 19.19025235 -21.93429521 H 25.45585299 17.97710375 -23.71436752 H 26.17701585 22.91087350 -18.42622885 H 26.37747311 19.06073145 -21.66770829 14 Lattice="23.74668576 0.0 0.0 0.0 23.74668576 0.0 0.0 0.0 23.74668576" Properties=species:S:1:pos:R:3 dft_energy_ryd=-246.23991823 molecule_idx=2395 crystal_idx=2073 pbc="F F F" H 10.10535317 11.25898120 -10.43017825 O 9.81084152 9.20348693 -11.76332978 C 10.93157992 11.62000240 -11.04513349 N 10.76569590 9.58474568 -12.46684751 C 11.38659720 10.86257917 -12.13277794 N 11.48315781 12.79161090 -10.72684396 O 11.22787629 8.95481189 -13.43666613 C 12.45409898 11.36528651 -12.88969133 C 12.50753230 13.20000779 -11.53041741 H 12.83887427 10.79764385 -13.73871232 N 13.02660604 12.53491795 -12.60309658 H 12.74661651 14.90803981 -10.42201131 N 13.07049790 14.39515770 -11.23290449 H 13.85020079 14.72825673 -11.78691806 21 Lattice="31.7022552 0.0 0.0 0.0 31.7022552 0.0 0.0 0.0 31.7022552" Properties=species:S:1:pos:R:3 dft_energy_ryd=-304.22488346 molecule_idx=2396 crystal_idx=2074 pbc="F F F" H 13.56077646 15.71761224 -16.46416920 H 13.50773817 17.95440287 -15.47543170 H 13.66770151 18.39787102 -17.18935184 C 14.15575065 17.86808802 -16.36118013 C 14.41483574 16.37814239 -16.68142728 H 14.64618471 16.24249381 -17.75351398 S 15.46427764 13.34510936 -16.58735191 C 15.56030005 18.41010291 -16.03295313 H 15.54178120 19.35550472 -15.47536004 C 15.63688192 16.01532383 -15.86844826 H 15.90797937 17.29966202 -14.17795382 H 16.11998846 18.57422378 -16.96714094 C 16.14208308 14.76253819 -15.77083988 C 16.21583465 17.25926057 -15.23859679 C 16.73248787 12.27568733 -15.98650550 S 16.85111659 10.67175757 -16.32432485 H 17.31254405 17.25424699 -15.23252753 C 17.35060557 14.38158354 -15.00239965 N 17.59298976 13.01038616 -15.19681167 O 18.06007452 15.10080432 -14.29401671 H 18.38860243 12.55573287 -14.75022977 41 Lattice="45.50977116 0.0 0.0 0.0 45.50977116 0.0 0.0 0.0 45.50977116" Properties=species:S:1:pos:R:3 dft_energy_ryd=-417.71021382 molecule_idx=2397 crystal_idx=2075 pbc="F F F" H 18.27901159 21.65454116 25.53683607 H 18.41543182 19.91448124 25.15427142 H 18.45011767 21.13098860 23.84046698 C 18.75709176 20.92150475 24.87428133 H 19.83026546 18.54454759 23.76079542 C 20.27553089 21.04898686 25.02918414 O 20.32468889 23.47852148 25.33580247 H 20.28862150 21.37398760 27.15726095 H 20.41424880 19.64933251 26.70099993 C 20.74275558 22.49161081 24.71836272 C 20.73493791 20.66914199 26.44400925 C 20.88443312 18.82957031 23.89148430 N 20.99995754 20.27264170 24.00502247 H 21.27380210 18.33745276 24.79632579 H 21.46351050 18.49968884 23.02264054 C 21.72591775 22.42770711 23.63859168 C 21.82630819 21.03350673 23.24325539 H 21.82895466 20.73384541 26.52503124 H 22.05225030 24.46677764 23.78052988 C 22.38211915 23.58178695 23.21752155 O 22.54973997 20.48967805 22.32976672 H 23.26339844 21.25387102 21.68070882 C 23.36270166 23.90369710 22.27807072 H 23.52977019 25.89437595 19.46331470 O 23.50872230 26.28195161 22.79694894 C 23.84574293 25.27870621 22.15725545 O 23.99481451 21.86950448 20.99871614 C 24.08379212 23.12415467 21.29348903 H 24.33287062 27.24907132 20.30144653 C 24.47765443 26.23788582 19.89977282 C 24.92171180 25.31717746 21.04259591 N 24.95799963 23.90485432 20.61664529 H 25.24371530 26.27397676 19.11146917 H 25.29883971 23.58360461 18.55043644 C 25.78831331 23.42542011 19.52465483 H 25.96911200 22.35264775 19.65630959 H 26.13862418 26.75229198 22.08189573 C 26.26770892 25.76098453 21.62843933 H 26.60605437 25.06117701 22.40454495 H 26.74325732 23.96615117 19.53728456 H 27.03558714 25.82828230 20.84364700 24 Lattice="25.58771964 0.0 0.0 0.0 25.58771964 0.0 0.0 0.0 25.58771964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-305.30797596 molecule_idx=2398 crystal_idx=2076 pbc="F F F" O 10.29037409 13.25073962 -11.71578221 H 10.83784242 13.29822158 -14.10726225 O 11.06470723 11.23628905 -11.31282866 N 11.20320514 12.41799905 -11.64282137 O 11.46067036 10.76498559 -14.24803224 H 11.95488800 13.04899669 -15.46921150 C 11.87650583 13.40216094 -14.43431860 H 12.01823595 14.96852176 -12.28244004 H 12.16026029 14.46168809 -14.40967194 N 12.57017218 11.07724312 -13.80756406 H 12.58501148 14.55327469 -10.65054376 C 12.66232360 12.88691275 -12.01565026 C 12.75453418 14.38628859 -11.72165527 C 12.84701768 12.61157187 -13.55790576 H 13.37989711 12.29743441 -10.06930088 O 13.48546940 10.28486648 -13.54963934 H 13.60597584 11.03658189 -11.31321515 C 13.63288232 12.11223696 -11.12152451 H 13.76682869 14.73302110 -11.96395083 C 14.29315379 12.87380286 -13.99193266 H 14.38512307 12.67204137 -15.06729555 H 14.53907656 13.92932957 -13.82128640 H 14.65026236 12.48343864 -11.29913857 H 15.00150644 12.23827736 -13.45295210 26 Lattice="31.583502720000002 0.0 0.0 0.0 31.583502720000002 0.0 0.0 0.0 31.583502720000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-338.31868667 molecule_idx=2399 crystal_idx=2077 pbc="F F F" S 13.53470980 16.32323871 -17.78773042 S 13.78929074 15.70858866 -20.69207358 H 14.04592587 15.40483395 -15.64205014 H 14.10472706 16.28120891 -13.68029238 C 14.31695704 15.54021424 -19.14307176 C 14.66330799 15.85536528 -16.42921672 H 14.93403745 17.99931054 -15.90798165 H 14.98912602 13.92684954 -12.78997286 C 15.16959678 16.11548719 -13.44533085 H 15.33942232 16.59028178 -12.46538827 C 15.49689960 17.05810473 -15.90254429 C 15.53135163 14.64808499 -13.40345281 H 15.61735916 13.85716772 -16.41052284 S 15.68607907 14.54207393 -18.70940293 C 15.75575449 14.82711635 -16.90302494 C 16.11242028 16.69916523 -14.52691116 H 16.53523666 17.16803580 -17.86830530 C 16.59352165 14.35283565 -14.16764598 H 16.64174134 17.58465765 -14.15219924 C 16.74988143 17.00008406 -16.80383691 H 17.03422358 13.35855866 -14.25559556 C 17.06920726 15.52485287 -16.47510544 C 17.12739070 15.55337187 -14.90915955 H 17.53634789 17.69123058 -16.47263202 H 17.96187357 15.09828804 -16.94814700 H 18.15975279 15.78713517 -14.60454752 24 Lattice="38.32641036 0.0 0.0 0.0 38.32641036 0.0 0.0 0.0 38.32641036" Properties=species:S:1:pos:R:3 dft_energy_ryd=-187.69774273 molecule_idx=2400 crystal_idx=2078 pbc="F F F" H 17.39775675 19.50239065 -14.91319326 H 17.50793379 17.79993643 -15.44941015 H 18.01940346 17.98019416 -17.60008147 C 18.09297899 18.66774276 -15.11900303 H 18.34132067 18.08727215 -24.65790352 H 18.32826029 18.06685717 -19.97223711 H 18.40913415 18.15629884 -22.35364309 H 18.61740586 18.41070933 -14.18740672 C 18.79911263 18.73306097 -17.45709703 C 19.13272772 18.87535363 -24.77639519 N 19.06472747 19.01940564 -16.14902085 C 19.07811609 18.86145449 -19.87833604 O 19.50401965 19.22221546 -25.90822342 C 19.17836003 18.93938148 -22.32746229 H 19.61829526 21.07396014 -16.05176937 C 19.41556981 19.27384248 -18.55867314 C 19.64099025 19.40569336 -23.52742391 C 19.59558715 19.38020235 -21.03893532 C 20.01750183 20.06997976 -15.81647443 H 20.24321675 20.01827856 -14.74456634 H 20.16962846 20.05416471 -18.44198753 H 20.40812879 20.18242110 -23.57891094 H 20.34997376 20.17157112 -20.98530912 H 20.94720501 19.92496785 -16.38389130 22 Lattice="34.749706319999994 0.0 0.0 0.0 34.749706319999994 0.0 0.0 0.0 34.749706319999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-330.35888656 molecule_idx=2401 crystal_idx=2079 pbc="F F F" O 14.55434135 16.19431556 -16.54535082 H 15.23915464 14.80154093 -18.34175992 O 15.41284220 18.46734452 -15.13692476 C 15.61546985 16.37678067 -17.12994393 N 15.96161425 15.50629731 -18.20495980 H 16.04620295 14.04759409 -20.35372110 C 16.39256699 18.32152527 -15.85759423 N 16.56578587 17.36315372 -16.85797136 C 17.06086627 14.34403594 -20.05578224 C 17.06895099 15.48195471 -19.05165252 H 17.31622304 19.87473025 -14.94695509 H 17.44047944 17.38763515 -17.42485428 N 17.50098889 19.20414307 -15.69131727 H 17.56068626 13.47186894 -19.60823208 H 17.63315247 14.65033480 -20.93739660 O 17.98812886 16.30284554 -18.97327558 C 18.71103158 19.29749889 -16.37621192 O 19.01753881 18.53379343 -17.29700565 H 19.39374071 20.77219474 -14.89957131 H 19.47421134 21.27963874 -16.60939856 C 19.60886269 20.43223228 -15.92097039 H 20.65127343 20.10265431 -15.99326354 18 Lattice="24.217515000000002 0.0 0.0 0.0 24.217515000000002 0.0 0.0 0.0 24.217515000000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-197.11115921 molecule_idx=2402 crystal_idx=2080 pbc="F F F" N 9.99566447 13.91765977 -10.40153228 N 10.57106439 12.82321608 -10.96311348 H 11.10192210 11.61771714 -12.25065813 H 11.89109056 13.53583037 -13.20571362 N 10.93809350 14.65058949 -9.82190540 H 11.72433728 12.30522905 -14.50790243 C 11.88613112 12.96437818 -10.68549531 N 12.12021615 11.54511782 -12.56933921 C 12.28897653 12.60166889 -13.61685046 H 12.89620856 11.03575302 -10.66458935 C 12.81230986 11.95317345 -11.26751217 N 12.16496910 14.07694822 -9.99815894 H 11.91264392 9.95019994 -13.94502648 C 12.50783879 10.19552214 -13.05853484 H 12.32626107 9.46329309 -12.26473128 H 13.35628176 12.69851591 -13.84751026 H 13.81416370 12.33950903 -11.49425727 H 13.57330812 10.20715931 -13.31865017 18 Lattice="24.67913616 0.0 0.0 0.0 24.67913616 0.0 0.0 0.0 24.67913616" Properties=species:S:1:pos:R:3 dft_energy_ryd=-220.7352636 molecule_idx=2403 crystal_idx=2081 pbc="F F F" O 10.15791119 14.99538450 -13.84889047 H 10.21599382 10.09583973 -12.47731260 H 10.76771016 10.65795381 -14.07295397 N 11.13631471 14.41759578 -13.35795621 N 10.92698241 13.07914048 -13.14994573 C 11.09559943 10.21786625 -13.12492642 H 11.57281626 9.24555823 -13.29587754 C 11.97050427 12.48630532 -12.54890546 N 12.07149040 11.11197535 -12.51077441 H 12.49698262 14.90693321 -11.30714977 N 13.06948368 12.95990398 -11.85464283 C 13.20876205 10.73647069 -11.80716380 H 13.47380837 9.69683679 -11.66409538 C 13.40361884 14.35889005 -11.58407905 C 13.82928070 11.88032882 -11.40728008 H 14.12810439 14.37595711 -10.75880997 H 13.82583193 14.83821865 -12.47587637 H 14.74217799 12.03221448 -10.84673318 17 Lattice="26.73470772 0.0 0.0 0.0 26.73470772 0.0 0.0 0.0 26.73470772" Properties=species:S:1:pos:R:3 dft_energy_ryd=-340.82094781 molecule_idx=2404 crystal_idx=2082 pbc="F F F" N 11.32192815 14.46457484 -10.85591309 O 11.31293811 13.62476896 -9.74940168 C 12.15219976 13.85909046 -11.70034798 N 12.11568374 12.50945935 -9.87663833 N 12.50277607 14.29443141 -12.95424256 C 12.65111362 12.63748666 -11.09244840 H 13.28325752 15.32957796 -15.36677201 C 13.34566101 13.43695637 -13.48523381 H 13.44100455 14.09691207 -16.67099958 N 13.53020671 11.77173863 -11.68092928 C 13.86305627 12.20213492 -12.88202230 C 13.89174507 14.50587052 -15.75832301 N 13.93186219 13.49840572 -14.71435270 N 14.73551101 11.57718864 -13.75077319 N 14.77004816 12.35048741 -14.82049155 H 14.90991752 14.84933477 -15.97889516 O 15.42671169 12.17720244 -15.84783656 32 Lattice="48.58167132 0.0 0.0 0.0 48.58167132 0.0 0.0 0.0 48.58167132" Properties=species:S:1:pos:R:3 dft_energy_ryd=-571.28653337 molecule_idx=2405 crystal_idx=2083 pbc="F F F" H 19.11674459 23.42183072 20.63465649 H 19.17486031 25.06894966 21.29400250 H 19.52338947 23.68092977 22.34947591 C 19.65551614 24.07820851 21.33168566 C 21.11352460 24.15735918 20.99675878 S 21.69717394 23.95068232 19.36994608 C 22.17648897 24.42771897 21.82747888 S 22.19325378 24.79470836 23.54661702 H 23.13148529 24.09536681 29.27496751 C 23.36280170 24.20724067 19.80524804 C 23.44350691 24.45398108 21.15630861 S 23.72347089 24.85107522 26.41915037 C 23.96217624 24.74791653 23.68124068 H 24.08992590 25.08834748 30.39434246 C 24.10485440 24.17553765 29.77845087 H 24.20589987 23.31811337 30.45860350 H 24.35887203 23.31810365 18.10615869 C 24.45991264 24.17553279 18.78630646 H 24.47480228 25.08834262 18.17041000 C 24.60261994 24.74789224 24.88355065 S 24.84126701 24.85107522 22.14561181 C 25.12123584 24.45398594 27.40841957 C 25.20194105 24.20725038 28.75948014 H 25.43327203 24.09539596 19.28980925 S 26.37155213 24.79469379 25.01814031 C 26.38826349 24.42771412 26.73726387 S 26.86756395 23.95070175 29.19477723 C 27.45121330 24.15735918 27.56798883 C 28.90921204 24.07823280 27.23308138 H 29.04133385 23.68099778 26.21529113 H 29.38988244 25.06895452 27.27076940 H 29.44803217 23.42183557 27.93005225 15 Lattice="25.2116172 0.0 0.0 0.0 25.2116172 0.0 0.0 0.0 25.2116172" Properties=species:S:1:pos:R:3 dft_energy_ryd=-173.50978302 molecule_idx=2406 crystal_idx=2084 pbc="F F F" H 10.19999033 10.28605379 -12.45830582 C 11.03923540 10.94983936 -12.23693679 H 10.99904826 11.95936189 -14.16476842 N 11.59482149 10.81209654 -11.01559710 C 11.47398220 11.87455654 -13.18841090 O 12.34793518 13.83669228 -14.99956515 C 12.62317066 11.63159846 -10.72591391 C 12.54526684 12.72230511 -12.87875923 H 13.06180955 11.51526296 -9.73175110 C 12.97532465 13.71370437 -13.93735393 C 13.12789332 12.59293247 -11.60899488 N 14.08336961 14.47081069 -13.65848591 H 13.95345108 13.22300942 -11.27504120 H 14.39941528 15.13164318 -14.36097827 H 14.63761781 14.34246454 -12.82146898 8 Lattice="15.99671052 0.0 0.0 0.0 15.99671052 0.0 0.0 0.0 15.99671052" Properties=species:S:1:pos:R:3 dft_energy_ryd=-191.73117232 molecule_idx=2407 crystal_idx=2084 pbc="F F F" H 6.63731751 6.28914545 -6.71582492 O 6.75436614 6.80459994 -7.54397862 O 7.45915246 8.37659341 -9.64608086 C 7.86299234 7.57082282 -7.36263163 C 8.13243444 8.41488020 -8.63126701 O 8.54798214 7.59424304 -6.35522122 O 9.22693490 9.19945711 -8.44109084 H 9.34355673 9.71499464 -9.26864156 22 Lattice="31.39542504 0.0 0.0 0.0 31.39542504 0.0 0.0 0.0 31.39542504" Properties=species:S:1:pos:R:3 dft_energy_ryd=-343.6257297 molecule_idx=2408 crystal_idx=2085 pbc="F F F" O 13.96071615 12.12017967 -17.10393947 O 13.94291649 13.39177444 -18.90290874 N 14.18682053 13.18344344 -17.70388225 H 14.76779472 15.65287094 -18.62091824 C 14.80083950 14.29236230 -16.92803877 H 14.94450779 13.11493264 -15.14695060 C 15.02996466 15.52240417 -17.57342242 C 15.13598955 14.08395721 -15.60677819 O 15.57054569 18.89383249 -16.94598057 C 15.58164424 16.55407111 -16.84451366 N 15.75015151 17.83850299 -17.57687394 C 15.74088853 15.12678580 -14.86455572 H 15.94738668 13.92900840 -13.07478850 C 15.97471720 16.41598182 -15.47394833 O 16.03498528 17.77012223 -18.78195351 C 16.14049857 14.90592241 -13.51811030 C 16.62020392 17.41814009 -14.70279878 C 16.77012640 15.89924530 -12.79966089 H 16.80174333 18.39516798 -15.14076418 C 17.01308706 17.15622349 -13.40274729 H 17.08525048 15.71904549 -11.77263580 H 17.51876177 17.93556563 -12.83336994 13 Lattice="22.687915320000002 0.0 0.0 0.0 22.687915320000002 0.0 0.0 0.0 22.687915320000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-295.27413633 molecule_idx=2409 crystal_idx=2086 pbc="F F F" O 9.59442526 10.58830264 -10.35626405 O 9.76617841 11.52026996 -8.35469229 N 10.05722142 11.44503474 -9.55416944 N 10.62256445 12.97228937 -12.33764387 N 11.01262645 12.39498937 -9.98658573 N 11.01876158 12.52256915 -13.46724642 N 11.19519294 12.20756232 -11.33067802 N 11.83810068 11.42675275 -13.21914721 C 11.94817814 11.22971211 -11.89206229 H 12.29125862 10.95037690 -13.99364126 H 12.47944516 10.36899703 -10.18135816 N 12.68548269 10.35701295 -11.18311162 H 12.93713867 9.46270518 -11.58997411 22 Lattice="29.59058844 0.0 0.0 0.0 29.59058844 0.0 0.0 0.0 29.59058844" Properties=species:S:1:pos:R:3 dft_energy_ryd=-323.24120814 molecule_idx=2410 crystal_idx=2087 pbc="F F F" H 11.96124981 13.93391247 -14.62957795 H 12.50538713 15.95356038 -13.30676469 H 12.59053913 12.08236334 -15.93409875 C 12.97994258 14.32318527 -14.63165199 C 13.28882181 15.45360381 -13.87767138 H 13.55073659 12.71591746 -17.30131105 C 13.57699347 12.45691808 -16.23382420 H 13.94751113 17.75071366 -12.80040566 C 13.94460819 13.66233019 -15.40881532 H 14.30976799 11.64569399 -16.12670319 C 14.58780681 15.98526430 -13.83445746 C 14.88215995 17.22395676 -13.02950104 C 15.24289759 14.18780118 -15.36258584 H 15.38202041 16.96403231 -12.08604414 H 15.55223203 17.91015163 -13.56451519 C 15.55919055 15.31198956 -14.58769444 O 16.13235556 13.28249450 -17.31088363 N 16.31970377 13.48476961 -16.10435201 N 16.94011532 15.85716870 -14.62105362 O 17.30411219 13.12026216 -15.44697930 O 17.42392281 16.08904387 -15.73802653 O 17.48657854 16.07352008 -13.53173601 18 Lattice="28.70640108 0.0 0.0 0.0 28.70640108 0.0 0.0 0.0 28.70640108" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.87849447 molecule_idx=2411 crystal_idx=2088 pbc="F F F" O 12.00215709 16.80540581 -13.63047642 O 11.84509681 13.91349756 -12.85831923 H 12.46534265 11.59170854 -13.72634538 C 12.82915513 15.94352750 -13.88073346 C 12.74227556 14.45899606 -13.50700005 C 13.48566040 11.59231582 -13.32955847 H 13.46942212 11.85181087 -12.26485188 H 13.97847973 10.62971796 -13.49348401 C 13.95196970 13.83733610 -14.08283655 C 14.14830951 16.13674346 -14.64005565 O 14.58628638 17.19734193 -15.09434579 O 14.31854182 12.55415464 -14.06097996 C 14.76392364 14.79529257 -14.70783013 O 15.91898458 14.43223327 -15.27058706 H 16.27404115 15.99145243 -16.65091127 C 16.78867762 15.46887639 -15.83822480 H 17.07491866 16.18375901 -15.05887882 H 17.65959180 14.91866443 -16.20741556 19 Lattice="24.308960759999998 0.0 0.0 0.0 24.308960759999998 0.0 0.0 0.0 24.308960759999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-262.67024207 molecule_idx=2412 crystal_idx=2089 pbc="F F F" H 9.60030227 12.81715023 -12.21684821 O 10.47834119 13.53164158 -14.41101003 N 10.46378755 12.33051765 -12.44047994 H 10.47660014 11.11624896 -10.74777583 C 11.05776830 12.77699517 -13.61853523 C 11.20393505 11.65916482 -11.36622610 H 11.46330032 13.10086968 -9.78781817 H 11.67884937 9.99813177 -12.67723393 N 11.96238760 12.55274436 -10.48322071 C 12.20336122 10.70222514 -12.02237353 N 12.32653536 12.25994175 -13.86979176 H 12.77139817 10.16473974 -11.25533323 H 12.79115540 12.70809011 -14.65508571 C 13.13850417 11.59251774 -12.84583775 C 13.19596556 13.10032675 -10.82900955 O 13.71919744 14.01934577 -10.18475183 N 13.82501912 12.49417782 -11.91387433 H 13.90453582 10.99898128 -13.36245978 H 14.65407152 12.99120521 -12.22735001 25 Lattice="24.130197 0.0 0.0 0.0 24.130197 0.0 0.0 0.0 24.130197" Properties=species:S:1:pos:R:3 dft_energy_ryd=-202.44194392 molecule_idx=2413 crystal_idx=2090 pbc="F F F" H 9.39007637 12.49680261 -11.17371493 H 9.51962875 12.15662228 -13.46977148 H 10.21076747 10.54451095 -13.26233270 H 9.95275767 10.84294005 -10.88558511 C 10.18698871 11.77482439 -11.41741644 C 10.31022145 11.59474047 -12.95337362 H 10.69896496 13.70372829 -9.81003312 O 11.46088641 13.09934275 -9.73320849 C 11.54334405 12.34860246 -10.96072636 H 11.67747942 14.15349795 -12.28708921 C 11.71026889 12.14760266 -13.33138481 H 11.69710677 12.61620689 -14.32410010 C 12.08511644 13.13926655 -12.19100486 H 12.44759264 10.05201348 -13.17965807 H 12.23665901 10.24860386 -10.71716684 C 12.65399870 11.26466955 -10.75520090 C 12.85208156 11.07340154 -13.23447258 H 13.16090955 11.47423163 -9.80362706 H 13.51666507 11.11280542 -14.11137992 C 13.60690710 11.46950220 -11.94809454 C 13.61180310 13.01810190 -12.04621669 H 14.10192484 13.18526409 -13.94396222 H 13.97931090 13.49375631 -11.12635120 O 14.39690784 13.58637625 -13.10556789 H 14.59291856 11.00387173 -11.82984713 26 Lattice="28.86526692 0.0 0.0 0.0 28.86526692 0.0 0.0 0.0 28.86526692" Properties=species:S:1:pos:R:3 dft_energy_ryd=-247.53947663 molecule_idx=2414 crystal_idx=2091 pbc="F F F" H 11.64303054 16.04506888 -13.16362199 H 11.81815350 14.30360057 -13.49865191 C 12.36889447 15.24593236 -13.37518653 O 12.93903918 13.33411087 -15.37057218 H 12.78895384 14.97957840 -11.28236356 N 13.01692550 15.51342289 -14.66119147 C 13.39379233 14.47897895 -15.49304014 C 13.36685845 15.13412799 -12.20622267 H 13.50089060 16.40081414 -14.76779344 H 13.92176192 13.04637934 -12.58353366 H 13.89513832 16.09700860 -12.07856835 H 13.87817454 14.84490893 -17.53543046 C 14.39915146 14.00048714 -12.31545890 C 14.41682901 14.82759028 -16.57558468 H 14.83697624 15.83653401 -16.42133466 H 15.08353836 12.78042171 -16.68944525 H 14.89249020 13.86063393 -11.33948462 N 15.39510428 14.28191732 -13.35238963 H 15.49238693 15.24647529 -13.65248159 C 15.54368803 13.77796469 -16.65087322 H 16.10398883 13.92757207 -17.58515515 C 15.89417334 13.30548516 -14.18352957 O 15.77887098 12.09723184 -13.93926894 C 16.53818956 13.82496056 -15.46781445 H 16.91727287 14.85286425 -15.33768763 H 17.39232674 13.17252973 -15.68991515 16 Lattice="27.87889104 0.0 0.0 0.0 27.87889104 0.0 0.0 0.0 27.87889104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-375.63364983 molecule_idx=2415 crystal_idx=2092 pbc="F F F" O 10.67649398 14.01477011 -11.27347284 C 11.60479648 13.91347585 -12.05733484 S 11.97719266 12.46621409 -13.02279461 S 12.78969450 15.24071990 -12.38009440 O 13.21143167 10.93031896 -14.75074437 C 13.37531252 13.10216153 -13.85578368 C 13.76610610 14.39513159 -13.57561259 C 13.87578808 11.98988569 -14.75973690 H 14.46079209 16.91077449 -13.08210131 C 14.89987987 15.16653632 -14.18275194 N 14.98865756 12.18051163 -15.49210437 N 15.07162225 16.45074896 -13.74954198 H 15.29559298 11.40336778 -16.06959939 H 15.45739590 13.10333714 -15.47570704 O 15.67775369 14.70562475 -15.04719840 H 15.82477481 16.97970633 -14.17870657 28 Lattice="29.530153799999997 0.0 0.0 0.0 29.530153799999997 0.0 0.0 0.0 29.530153799999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-351.05629911 molecule_idx=2416 crystal_idx=2093 pbc="F F F" H 11.10261618 12.81063993 -12.91691122 H 11.51911192 14.24326722 -11.90015201 C 11.91285139 13.37945391 -12.45104240 H 12.50552041 12.75311912 -11.77276463 H 12.71612360 15.91894227 -15.86450387 O 12.73907240 13.85024704 -13.55808220 H 12.75742055 14.80367153 -17.27924374 C 13.36098475 15.33519407 -16.52960476 H 13.88079145 13.37313631 -15.72031779 C 13.97393747 14.30506681 -13.19602962 O 14.22124992 16.28737475 -17.23378444 C 14.30840546 14.38005185 -15.78355824 O 14.39562069 14.30886360 -12.04475523 N 14.62064443 16.39180237 -14.25058468 C 14.76118068 14.84740800 -14.37796518 C 15.52153210 15.83721358 -17.25487826 H 15.59940225 13.71830701 -17.44182132 C 15.59496563 14.44646377 -16.61711499 N 15.68168966 16.92040139 -13.89070776 C 16.28557491 14.60458233 -14.24847105 O 16.43468405 16.49117169 -17.72341400 H 16.49530556 13.79451605 -13.54212934 C 16.79557802 14.26124750 -15.67262848 C 16.78359026 15.94523464 -13.67388657 H 16.95097350 15.90807105 -12.58674154 H 17.15337344 13.22445233 -15.71171261 H 17.62264001 14.91276222 -15.98940785 H 17.69206864 16.33424691 -14.15469567 17 Lattice="26.99814348 0.0 0.0 0.0 26.99814348 0.0 0.0 0.0 26.99814348" Properties=species:S:1:pos:R:3 dft_energy_ryd=-206.07982337 molecule_idx=2417 crystal_idx=2094 pbc="F F F" H 10.81012666 11.87649577 -13.21618714 O 10.91902303 11.77393819 -15.25389999 H 11.62864994 11.75202375 -15.92416368 C 11.57515932 11.64928039 -13.96982510 H 11.91555635 10.60853123 -13.81846073 H 12.19590075 14.09010971 -12.23924261 C 12.73633355 12.58981607 -13.82411313 C 12.89676757 13.70985331 -12.97512579 N 13.81479596 12.42432663 -14.62056833 C 14.14700517 14.23537389 -13.28409611 H 14.24870188 16.15073656 -12.36049337 N 14.63989129 13.43476073 -14.27829777 C 14.93547566 15.36371604 -12.71214257 H 15.54691071 13.51101566 -14.72809774 O 15.73950054 14.85781870 -11.61191780 H 15.58850974 15.79973309 -13.49163977 H 16.11630217 15.62708060 -11.14633860 39 Lattice="33.81498036 0.0 0.0 0.0 33.81498036 0.0 0.0 0.0 33.81498036" Properties=species:S:1:pos:R:3 dft_energy_ryd=-330.99117114 molecule_idx=2418 crystal_idx=2095 pbc="F F F" O 12.81120029 17.38354032 -15.69131185 C 13.82739826 16.73377407 -15.57943800 O 13.87931488 15.61231484 -14.71682009 H 14.50579981 17.69938105 -18.17178794 H 14.78609800 15.94710175 -18.22247532 C 15.14962838 16.89077298 -17.79797824 C 15.16152131 16.92690869 -16.25158768 H 15.15616244 19.08719506 -16.47074057 C 15.16824861 15.02446948 -14.73598472 O 15.41328753 14.05090648 -14.05868246 C 15.81761018 18.31466545 -16.05333794 H 15.97712981 14.46001795 -17.47721490 H 16.01804893 18.57568196 -15.00685385 C 16.06786577 15.78408551 -15.67630444 H 16.28039713 18.49470267 -19.77384072 H 16.63707980 16.81325404 -20.23024858 C 16.63602660 17.17878937 -18.09124341 C 16.70326472 14.94655699 -16.81384072 C 16.89328400 17.61645122 -19.52316915 H 17.05186345 20.11487580 -17.79725689 C 17.08779186 18.14193095 -16.90993489 H 17.19358930 17.09096425 -14.25173578 H 17.33424814 14.16044439 -16.37504644 C 17.36315581 16.36987653 -15.06151084 C 17.55904514 16.02521520 -17.50523704 C 17.75825019 19.45759114 -17.26896517 H 17.94655416 17.88256050 -19.68467799 H 17.97782104 15.55294683 -14.65831892 C 18.00793775 16.98713318 -16.32041335 H 18.09597601 19.98448390 -16.36409823 H 18.16993221 14.91035672 -19.26594570 C 18.62686356 15.45047597 -18.42287191 H 18.63218115 19.30704493 -17.91743834 H 19.26435896 14.74102149 -17.87502770 H 19.27608673 16.23266524 -18.83890638 C 19.48792434 17.28949596 -16.15523925 H 19.64445874 18.05030933 -15.37585064 H 19.93467962 17.66336393 -17.08704398 H 20.03302597 16.38178463 -15.85673091 6 Lattice="10.00256796 0.0 0.0 0.0 10.00256796 0.0 0.0 0.0 10.00256796" Properties=species:S:1:pos:R:3 dft_energy_ryd=-57.76724397 molecule_idx=2419 crystal_idx=2096 pbc="F F F" H 3.81060510 5.69999887 -5.81049322 O 4.76874493 5.57278720 -5.92271069 H 4.77522125 3.83166065 -4.71924078 H 5.07424140 5.36697793 -3.83662857 C 5.24518146 4.82805920 -4.78460146 H 6.32600587 4.70051617 -4.92632525 14 Lattice="25.52580324 0.0 0.0 0.0 25.52580324 0.0 0.0 0.0 25.52580324" Properties=species:S:1:pos:R:3 dft_energy_ryd=-300.23805057 molecule_idx=2420 crystal_idx=2096 pbc="F F F" H 10.71615610 14.36215137 -13.21520954 O 10.63320627 14.13180167 -10.72488237 N 11.45555946 13.76315455 -12.84696630 C 11.46146172 13.59900829 -11.46043565 O 12.18695049 13.45280394 -14.99059501 C 12.32911324 13.20809543 -13.79373215 N 12.48590546 12.78294785 -10.98233596 H 12.50937339 12.65281036 -9.97091649 C 13.39464295 12.33233433 -13.20503139 C 13.48236275 12.12206597 -11.71416166 N 14.28625049 11.82741865 -15.21768622 O 14.32847285 11.44039612 -11.14366375 O 14.31578569 11.68190827 -13.86099809 H 15.04093410 11.26927813 -15.49956044 20 Lattice="25.88729976 0.0 0.0 0.0 25.88729976 0.0 0.0 0.0 25.88729976" Properties=species:S:1:pos:R:3 dft_energy_ryd=-274.82362601 molecule_idx=2421 crystal_idx=2097 pbc="F F F" H 9.88584224 12.50443502 -13.28632885 H 10.08529036 12.68333137 -11.51435641 H 10.52242522 11.13599293 -12.31438515 C 10.50740711 12.22711381 -12.42143946 O 11.59347117 14.47870559 -14.18968888 H 11.76564355 14.75887074 -12.19162476 N 11.87752365 12.67943733 -12.61020896 H 11.91663615 13.86277947 -14.87687318 C 12.16777492 14.06403305 -12.94033800 S 12.94141868 10.18845068 -12.94143361 C 12.94142159 11.85096042 -12.94143269 C 13.71511835 14.06401554 -12.94254264 H 13.96622727 13.86286650 -11.00603640 N 14.00543229 12.67942411 -13.27268482 H 14.11722255 14.75884597 -13.69122932 O 14.28942052 14.47860386 -11.69312506 C 15.37541905 12.22708873 -13.46143339 H 15.36044167 11.13600861 -13.56847957 H 15.79755937 12.68330846 -14.36849076 H 15.99699895 12.50442269 -12.59656290 36 Lattice="50.76356292 0.0 0.0 0.0 50.76356292 0.0 0.0 0.0 50.76356292" Properties=species:S:1:pos:R:3 dft_energy_ryd=-491.47202931 molecule_idx=2422 crystal_idx=2098 pbc="F F F" H 18.49623335 22.86162685 24.57586955 H 19.15152232 21.37059723 26.46570099 H 19.41752725 25.25640725 23.01968768 C 19.42719222 23.02903793 25.11820935 C 19.79666917 22.20114499 26.17905140 C 20.21325270 25.10961545 23.74300200 C 20.27812068 24.08775307 24.76274255 C 20.99288678 22.42126669 26.88825913 H 21.25716582 21.76371884 27.71635004 C 21.33059725 25.88178761 23.85404255 C 21.48103372 24.28772758 25.49199595 H 21.62907424 26.76010692 23.29187535 C 21.85721625 23.47005799 26.55952327 N 22.13207904 25.40710767 24.91746327 H 22.77386041 23.65058073 27.11335037 C 23.35734739 25.92452870 25.33612801 O 23.95352980 25.56004667 26.33664522 S 24.02741808 27.20266504 24.18281394 S 25.55715327 27.92557835 25.29277271 O 26.69964502 25.73321409 24.16670227 C 26.87465000 26.68467041 24.90933130 H 27.50154813 28.64800942 26.81383277 N 28.08219247 26.98186821 25.53967612 C 28.32049183 28.03638539 26.45055379 H 28.84137987 24.72453952 23.91171764 C 29.31654712 26.33317314 25.28718895 C 29.61693781 25.23930573 24.47204220 C 29.64480074 28.07763918 26.76707138 H 30.10535378 28.78061340 27.45404054 C 30.30566332 27.01640627 26.04396011 C 30.95594722 24.83786433 24.42064629 H 31.22783031 23.98469729 23.79950958 C 31.64237831 26.59434051 25.96903121 C 31.95546443 25.50627005 25.15408751 H 32.41702762 27.10980723 26.53707658 H 32.98901207 25.16662049 25.08480328 25 Lattice="28.80679032 0.0 0.0 0.0 28.80679032 0.0 0.0 0.0 28.80679032" Properties=species:S:1:pos:R:3 dft_energy_ryd=-278.75267997 molecule_idx=2423 crystal_idx=2099 pbc="F F F" H 11.75220603 14.45462046 -14.92592680 H 11.86947310 15.99558871 -14.02694928 C 12.34742273 15.36703416 -14.78848837 H 12.35571785 15.93532825 -15.72895437 H 12.84543652 13.18535010 -16.45341969 H 12.88258305 13.52891369 -13.01912665 H 13.32807173 12.28463768 -14.99960738 C 13.70543158 12.87135986 -15.84879898 C 13.76627077 14.99403479 -14.36344051 H 13.77853195 14.78693897 -12.15774800 C 13.79380704 14.14246978 -13.04577364 S 14.07960451 17.76241712 -13.84770857 H 14.33362026 12.21186011 -16.46407714 C 14.52321506 14.07172979 -15.37016034 C 14.63476498 16.23184736 -14.12268184 H 14.80099114 12.19007273 -13.13895069 H 14.86164451 14.65307988 -16.24260039 C 15.06362219 13.25614282 -13.13404958 C 15.72289013 13.62390034 -14.50325271 H 15.76178383 13.41737660 -12.30318376 N 16.00385836 15.99682145 -14.11358338 H 16.28733144 12.78907733 -14.93266762 H 16.59731029 16.81528544 -13.95195979 C 16.65631875 14.78953856 -14.30322132 S 18.30220342 14.69868516 -14.26778063 10 Lattice="19.42756704 0.0 0.0 0.0 19.42756704 0.0 0.0 0.0 19.42756704" Properties=species:S:1:pos:R:3 dft_energy_ryd=-216.52032346 molecule_idx=2424 crystal_idx=2100 pbc="F F F" H 8.23921906 8.83536109 -10.97055651 S 8.40277558 8.33874167 -8.64188334 N 8.94264185 9.50153146 -11.31315604 H 8.98886050 9.80368193 -12.28026528 C 9.60593557 9.43508849 -9.00237826 C 9.81658750 9.98743154 -10.42014007 H 10.43366188 9.61883171 -7.14223978 N 10.47988903 9.92101418 -8.10939272 S 11.01974921 11.08377761 -10.78064052 H 11.18329301 10.58715353 -8.45196069 27 Lattice="35.832819959999995 0.0 0.0 0.0 35.832819959999995 0.0 0.0 0.0 35.832819959999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-410.89033126 molecule_idx=2425 crystal_idx=2101 pbc="F F F" H 13.51918325 19.09433590 -18.51532125 H 14.34887753 18.51652429 -20.73212166 C 14.46515402 18.55671284 -18.58038643 C 14.94606836 18.21752143 -19.87106559 S 15.21011393 18.95657725 -15.75635173 C 15.24510698 18.30575238 -17.42524164 C 16.21535124 17.61324610 -20.03948799 C 16.44632088 17.61283996 -17.60685714 C 16.89167118 18.43366861 -15.42704897 C 16.91668693 17.27324796 -18.87830819 C 17.34442256 17.68210317 -16.51614132 S 17.31754088 17.44673080 -21.44127549 H 17.57543338 19.39374900 -13.58326667 C 17.85557276 18.80800516 -14.45892381 C 18.28951843 16.99478716 -19.07309617 C 18.70050290 17.40473693 -16.70843811 C 18.72970035 17.09847000 -20.39633404 C 19.17608111 17.05864092 -17.99486557 C 19.23192525 18.52327535 -14.65282903 C 19.68051598 17.86042781 -15.82126469 H 19.93914998 18.90100705 -13.91469775 C 20.12846907 17.15343781 -20.60790623 C 20.55207400 17.22817595 -18.17983321 H 20.53919868 17.23323647 -21.61420421 C 21.02867598 17.22008628 -19.51367112 S 21.27945555 17.71721253 -16.61723293 H 22.08740619 17.35566812 -19.73400654 11 Lattice="19.85950008 0.0 0.0 0.0 19.85950008 0.0 0.0 0.0 19.85950008" Properties=species:S:1:pos:R:3 dft_energy_ryd=-94.26071618 molecule_idx=2426 crystal_idx=2102 pbc="F F F" H 8.12093705 9.78548427 -10.71676308 C 9.21806570 9.82654129 -10.78537773 H 9.24127118 11.57037093 -9.36415636 H 9.50169778 9.78195846 -11.84710498 O 9.92103415 7.54727374 -9.91302329 C 9.92416085 8.76393446 -9.92022313 C 9.92702276 10.92945854 -9.93060969 H 10.35568505 9.79861858 -8.00376066 H 10.61330510 11.56529649 -10.50207542 C 10.63501370 9.83284090 -9.06700943 H 11.73170711 9.78812281 -9.13979670 30 Lattice="39.034638720000004 0.0 0.0 0.0 39.034638720000004 0.0 0.0 0.0 39.034638720000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-232.41869282 molecule_idx=2427 crystal_idx=2103 pbc="F F F" H 16.05519908 20.77542576 19.14875251 H 17.00042377 22.18115672 21.21999723 C 17.09025457 20.69162844 19.50514071 H 17.23805551 19.74655971 20.04723137 H 17.40069306 24.05844828 19.36602554 C 17.55214199 21.93545968 20.30528418 C 17.54638219 22.99096690 19.20575611 C 17.89025958 22.38044794 18.05751457 H 18.08747728 22.84577700 17.09268328 H 18.10953354 20.22185053 17.52463327 C 18.12782802 20.91121617 18.37466826 H 18.82393675 18.18125798 18.01186208 C 19.05688008 21.55712379 20.55108621 H 19.13384477 20.85439381 21.39282433 C 19.46937802 20.86037757 19.20031800 C 19.62828755 18.28801968 18.73176033 H 19.67132267 22.43892003 20.77348742 C 19.99300144 19.46568209 19.35940899 H 20.07523707 15.34635749 18.23574799 H 20.24038248 21.46103455 18.69199069 C 20.51263414 17.25845692 19.19240172 C 20.70484214 15.89130620 18.94162856 N 21.06490482 19.20412270 20.20960984 C 21.41127201 17.86852602 20.12526913 H 21.54750267 19.88578905 20.78565593 C 21.74578225 15.25295598 19.61885093 H 21.94337181 14.19398597 19.45410022 N 22.41318865 17.28491941 20.79062325 C 22.55973855 15.97212760 20.51761212 H 23.37540903 15.46487163 21.03724071 46 Lattice="36.15340932 0.0 0.0 0.0 36.15340932 0.0 0.0 0.0 36.15340932" Properties=species:S:1:pos:R:3 dft_energy_ryd=-329.19782208 molecule_idx=2428 crystal_idx=2104 pbc="F F F" H 14.56090755 16.47958170 -16.58291780 H 15.11319760 17.19495533 -15.04758031 H 15.24141831 15.44328987 -15.30236143 C 15.33108046 16.42096375 -15.79829754 H 15.45660098 19.04900364 -16.13337717 H 15.61044892 20.03542484 -18.41361035 H 16.05221576 17.65824398 -18.11614213 H 16.05618302 21.23730555 -17.18066156 C 16.36727054 20.29145303 -17.64876710 C 16.43200108 19.14819326 -16.62985692 C 16.73668691 16.59601121 -16.39513217 C 16.80497768 17.83090031 -17.32782398 H 16.76898623 21.24578591 -19.94426412 H 16.91634636 15.71531310 -17.03165528 H 17.16976870 19.38696585 -15.84629199 H 17.39427276 18.95821114 -19.80439301 O 17.53046090 21.52720063 -19.40236544 H 17.66813837 15.41937503 -19.96536832 O 17.49851932 16.32884838 -19.66283337 H 17.67971266 17.47716519 -14.63105186 H 17.71751280 15.70142119 -14.66994271 C 17.70525671 20.51127188 -18.37047373 C 17.80413724 16.60529970 -15.29126295 C 18.15671858 19.18363755 -19.03478099 C 18.16585572 17.98916908 -18.04856041 H 18.34058142 21.98753648 -16.92597598 C 18.58026036 16.69439063 -18.76844880 C 18.75349007 21.09973065 -17.42489868 H 18.72735981 15.89967593 -18.01677077 H 18.82144876 16.63372339 -15.70834674 H 18.94873887 18.17682059 -17.29596835 H 19.04865385 20.36978101 -16.66028467 H 19.12620206 17.81477930 -21.25050020 H 19.47598738 15.32687022 -21.06779245 H 19.47969970 20.16553307 -20.44039260 C 19.51401190 19.31831303 -19.74232752 H 19.64686849 21.39813189 -17.98787535 C 19.88318605 18.02671061 -20.47998613 C 19.92260100 16.82066233 -19.53628413 C 20.23614712 15.53061226 -20.29865955 H 20.28743764 14.68346607 -19.59914924 H 20.28625903 19.56127163 -18.99167847 H 20.85755999 18.11347595 -20.99019273 O 20.94662768 16.97481246 -18.50756191 H 21.20888677 15.62190896 -20.80097545 H 21.42603087 17.80351679 -18.68287170 19 Lattice="28.957559399999997 0.0 0.0 0.0 28.957559399999997 0.0 0.0 0.0 28.957559399999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-403.8297272 molecule_idx=2429 crystal_idx=2105 pbc="F F F" H 11.61628969 15.72032641 -13.27905304 N 11.97730976 15.58484492 -15.36942516 N 12.28757503 15.60366529 -14.03891224 O 12.56085874 15.70296194 -11.48174401 N 13.06057702 15.38439763 -16.02487198 C 13.62624407 15.41276265 -13.83516958 N 13.81532086 15.56663672 -11.55461582 N 14.08991244 15.29126022 -15.12394129 N 14.43832047 15.36866976 -12.79064791 O 14.57038690 15.59558648 -10.58233881 N 14.64157824 12.53547931 -15.10570241 N 15.17797950 11.28970965 -15.30773414 C 15.42786243 14.89609616 -15.51855129 H 15.62709460 15.32760082 -16.50868162 C 15.55267605 13.39828971 -15.53797631 H 16.12217272 15.33261772 -14.78514069 N 16.36258801 11.36438318 -15.83869210 N 16.61821046 12.69596706 -15.99292099 H 17.50001271 13.00171408 -16.39685017 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2430 crystal_idx=2106 pbc="F F F" H 4.85689248 4.26602870 -4.73008636 H 4.95868537 5.55169860 -5.57087734 O 5.18442216 5.18227271 -4.69903630 36 Lattice="48.9105162 0.0 0.0 0.0 48.9105162 0.0 0.0 0.0 48.9105162" Properties=species:S:1:pos:R:3 dft_energy_ryd=-580.30560564 molecule_idx=2431 crystal_idx=2106 pbc="F F F" H 19.75751463 27.80453694 27.82373702 O 20.15337121 23.05296712 28.40139680 O 20.29567743 27.32575407 27.15713073 O 20.57346555 25.98977059 28.98558772 C 20.80826443 26.22926125 27.80665069 C 21.32537563 23.39315897 28.45520822 H 21.62191246 22.61659753 30.15782908 C 21.70046371 25.40743776 26.93724308 H 21.99237086 26.95176336 25.46477222 C 22.04335048 24.09553603 27.33473402 O 22.16514362 23.09225011 29.49155574 C 22.27306839 25.94730668 25.77637384 C 22.98217342 23.37384388 26.59875106 C 23.20539790 25.21720785 25.03905428 H 23.25225837 22.35729254 26.88488806 C 23.58431044 23.92988602 25.45638288 H 23.62867530 25.64560746 24.13189937 C 24.55521031 23.07900824 24.68642026 O 24.55023533 21.84744062 24.81397627 H 25.39514037 22.07326565 22.37186025 C 25.50688420 23.73605338 23.73066264 C 25.82795982 23.05674752 22.54784868 H 25.89478964 25.49929044 24.92555122 C 26.10352549 24.98133170 23.98971067 O 26.37937686 21.71909711 20.20569204 H 26.64572786 21.35987325 19.33291731 C 26.67794172 23.63534769 21.59645219 C 26.98626250 22.94516247 20.31214204 C 26.97440057 25.55167649 23.06086234 C 27.24574271 24.90304115 21.85036331 H 27.43523323 26.51741123 23.26724280 O 27.60619451 26.48040000 20.07282882 O 27.70276420 23.40531861 19.42814055 C 28.07457951 25.65163687 20.83925709 O 29.40870576 25.39457335 20.97388943 H 29.86591238 25.93252691 20.29036807 20 Lattice="25.82003844 0.0 0.0 0.0 25.82003844 0.0 0.0 0.0 25.82003844" Properties=species:S:1:pos:R:3 dft_energy_ryd=-220.93504707 molecule_idx=2432 crystal_idx=2107 pbc="F F F" S 10.69125240 11.07707266 -12.81793004 H 11.14250332 13.76930927 -11.80018178 C 11.84047205 11.97480496 -13.62109507 H 12.00031592 10.92307367 -15.37942569 C 12.24157527 13.70730898 -11.87367179 H 12.31952664 12.02414477 -10.53769566 N 12.19664157 11.82252442 -14.95056391 H 12.48741814 13.59897185 -9.74005737 N 12.59397617 13.00797393 -13.11060296 H 12.65005513 14.72703774 -11.94995343 C 12.79726852 13.01036376 -10.61750996 H 12.81822152 14.56586676 -14.54241695 H 13.40423910 12.98248167 -16.27261582 C 13.35753568 13.67142891 -14.17690227 C 13.42082367 12.57319404 -15.25433002 N 14.25376803 12.82993958 -10.57282963 H 14.34963003 13.97631909 -13.81902335 H 14.32387767 11.94896893 -15.12897188 H 14.55386751 12.25667480 -11.36542352 H 14.73497325 13.73048181 -10.64674051 16 Lattice="21.55860252 0.0 0.0 0.0 21.55860252 0.0 0.0 0.0 21.55860252" Properties=species:S:1:pos:R:3 dft_energy_ryd=-167.76357195 molecule_idx=2433 crystal_idx=2108 pbc="F F F" O 8.13617256 10.63003046 -12.56469406 C 9.30356543 10.49324821 -12.24088656 H 9.31431371 11.70183552 -10.44580201 O 10.11838790 9.53552570 -12.76700997 C 10.02887994 11.40056521 -11.23360358 H 10.13024088 9.07294895 -10.00855708 H 10.40666026 10.33944543 -8.76974164 H 10.32898197 12.30765304 -11.78096113 C 10.85877292 9.80223583 -9.62786460 N 11.22845580 10.73192241 -10.70812240 H 11.90066938 12.31578064 -9.42290643 H 10.97861247 9.66535513 -12.26787221 H 11.75135073 9.26365981 -9.28272060 C 12.25264398 11.68470788 -10.26333462 H 12.53546978 12.33773711 -11.09973255 H 13.14252264 11.13304893 -9.93189090 4 Lattice="10.00383804 0.0 0.0 0.0 10.00383804 0.0 0.0 0.0 10.00383804" Properties=species:S:1:pos:R:3 dft_energy_ryd=-85.47958309 molecule_idx=2434 crystal_idx=2108 pbc="F F F" O 4.23263155 4.89124231 -4.88135916 H 4.44657454 4.00700279 -4.51731321 O 5.48903794 5.18964796 -5.58374842 H 5.83175600 5.91210694 -5.01757921 26 Lattice="28.27573812 0.0 0.0 0.0 28.27573812 0.0 0.0 0.0 28.27573812" Properties=species:S:1:pos:R:3 dft_energy_ryd=-361.7389867 molecule_idx=2435 crystal_idx=2109 pbc="F F F" H 11.79531941 14.86942718 -16.69206875 O 11.83169745 14.10400187 -16.08764435 H 12.31314262 11.77981087 -15.85490742 H 12.41279568 13.00174675 -13.78262152 H 12.61851174 15.59878146 -14.03172212 O 13.08324798 11.67281697 -15.26362156 C 13.14367491 14.10323995 -15.49109773 C 13.21301749 12.90836425 -14.54234026 O 13.47686586 16.44851473 -15.75103053 C 13.43211462 15.41004697 -14.75784115 H 13.78064516 17.25449368 -15.28910192 H 13.91360053 13.96653825 -16.27467504 H 13.94405619 11.88876402 -12.05093429 H 14.26345241 16.47730619 -12.42994935 C 14.57407799 12.91496314 -13.83532223 H 14.61102376 10.82961294 -13.33401903 C 14.73299490 11.79224166 -12.82134392 C 14.76152014 15.30377590 -13.98264030 O 14.72031686 14.15969812 -13.10238635 N 14.91160908 16.52514821 -13.22804808 H 15.37793580 12.83504012 -14.59203744 H 15.60913217 15.21504146 -14.68545876 O 16.04174790 11.79836186 -12.23177557 O 16.22660618 16.56734436 -12.61158432 H 16.18786143 12.70596433 -11.90226335 H 16.57614759 17.42207043 -12.92668051 27 Lattice="29.90371608 0.0 0.0 0.0 29.90371608 0.0 0.0 0.0 29.90371608" Properties=species:S:1:pos:R:3 dft_energy_ryd=-345.77017234 molecule_idx=2436 crystal_idx=2110 pbc="F F F" H 12.79474779 12.75787228 -13.24949545 H 12.85939318 17.19028419 -16.63562626 O 13.24285251 14.28535602 -15.20184429 O 13.27084281 15.67362172 -14.66100563 O 13.64515475 12.26381593 -13.25591084 O 13.72671163 17.65398470 -16.64130618 H 13.89827234 11.92048076 -15.78800057 H 14.00900804 18.02327000 -14.11537762 C 14.53465690 13.74859112 -14.87004029 O 14.58954734 13.36167007 -13.47939770 C 14.57638402 16.16231886 -15.01160862 O 14.63318012 16.52656103 -16.40836561 C 14.76669676 12.58996722 -15.84343533 H 14.79370522 13.02082817 -16.85358817 C 14.85674154 17.32770812 -14.05968850 H 14.88009522 16.91165773 -13.04336775 C 15.50711689 14.93943969 -14.93562162 H 15.98954702 11.35136252 -14.54069074 C 16.04956702 11.81152457 -15.53475524 H 16.10418432 18.50544331 -15.39797006 H 16.19562425 11.01584206 -16.27834973 C 16.16047831 18.05962799 -14.39693196 H 16.13733404 14.97837034 -14.03951320 H 16.14668017 14.87854575 -15.82360382 H 16.34147766 18.86284185 -13.66944482 H 16.93249268 12.46745530 -15.55768095 H 17.02315332 17.37720444 -14.37302488 15 Lattice="26.06579892 0.0 0.0 0.0 26.06579892 0.0 0.0 0.0 26.06579892" Properties=species:S:1:pos:R:3 dft_energy_ryd=-398.75761663 molecule_idx=2437 crystal_idx=2111 pbc="F F F" O 10.75751032 11.15575711 -15.07223519 N 10.89918089 11.33586086 -12.36480600 O 11.15788694 11.66628760 -11.10679672 N 11.75018651 11.70794924 -14.59228007 C 11.76832680 11.94586806 -13.14214063 O 12.76161343 12.08912682 -15.20446187 N 12.41705516 12.66886897 -11.12848849 C 12.70053392 12.75794785 -12.43686534 O 12.83150185 13.12257810 -10.08993045 N 13.63750630 14.69363878 -13.65227151 C 13.80277074 13.59820088 -12.89408191 N 14.89977610 15.09392929 -13.77108890 N 15.11213416 13.36768841 -12.56655642 H 15.15998436 15.92544016 -14.30089259 N 15.80429889 14.33112432 -13.13737035 15 Lattice="26.06579892 0.0 0.0 0.0 26.06579892 0.0 0.0 0.0 26.06579892" Properties=species:S:1:pos:R:3 dft_energy_ryd=-398.75761663 molecule_idx=2438 crystal_idx=2111 pbc="F F F" O 10.75751032 11.15575711 -10.98913367 N 10.89918089 11.33586086 -13.69656286 O 11.15788694 11.66628760 -14.95457214 N 11.75018651 11.70794924 -11.46908879 C 11.76832680 11.94586806 -12.91922823 O 12.76161343 12.08912682 -10.85690699 N 12.41705516 12.66886897 -14.93288037 C 12.70053392 12.75794785 -13.62450352 O 12.83150185 13.12257810 -15.97143841 N 13.63750630 14.69363878 -12.40909735 C 13.80277074 13.59820088 -13.16728695 N 14.89977610 15.09392929 -12.29027996 N 15.11213416 13.36768841 -13.49481244 H 15.15998436 15.92544016 -11.76047627 N 15.80429889 14.33112432 -12.92399851 30 Lattice="41.020355880000004 0.0 0.0 0.0 41.020355880000004 0.0 0.0 0.0 41.020355880000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-959.11024512 molecule_idx=2439 crystal_idx=2112 pbc="F F F" H 13.64862043 23.61290903 -14.46414247 C 13.82784073 22.73043937 -15.08118363 S 13.93257930 23.04120943 -16.82509540 H 13.95925275 21.34550640 -13.46643046 C 13.99565886 21.51272071 -14.54473622 S 14.34641997 20.07044883 -15.51621360 C 15.29267301 21.99876223 -17.22825745 C 15.46366624 20.76679130 -16.68431621 S 16.65819378 22.68269610 -18.10987797 S 17.03040213 19.99388490 -16.92004177 C 17.57686691 21.17067787 -18.12232987 C 18.67958783 20.97543770 -18.89955458 S 19.32060295 22.22732926 -19.97998041 S 19.68531951 19.51929531 -18.77045663 C 20.42069022 21.11722373 -20.77673130 C 20.58642827 19.88885563 -20.22867049 S 21.32095036 21.48695642 -22.23542624 S 21.68605526 18.77881379 -21.02629988 C 22.32657513 20.03092223 -22.10695713 C 23.42956692 19.83569672 -22.88386188 S 23.97637652 21.01260775 -24.08583750 S 24.34765763 18.32325294 -22.89691467 C 25.54284320 20.23931721 -24.32170355 C 25.71342334 19.00697670 -23.77834907 S 26.66025856 20.93593935 -25.48945277 C 27.01059465 19.49410388 -26.46169879 H 27.04686858 19.66186581 -27.53995763 S 27.07352785 17.96462701 -24.18193246 C 27.17858658 18.27619035 -25.92572151 H 27.35728699 17.39391667 -26.54324275 15 Lattice="22.96722708 0.0 0.0 0.0 22.96722708 0.0 0.0 0.0 22.96722708" Properties=species:S:1:pos:R:3 dft_energy_ryd=-291.24087016 molecule_idx=2440 crystal_idx=2113 pbc="F F F" H 9.03856657 10.88325800 -9.29997998 H 9.41761403 9.92902741 -10.78606498 N 9.58726060 10.70018984 -10.13397053 O 10.27554742 9.49347526 -12.34063789 C 10.59443747 11.53871331 -10.42222370 O 10.82362269 12.53258647 -9.62405003 N 11.23339791 10.30061853 -12.51448941 C 11.44416239 11.35763903 -11.59732863 H 11.81230006 13.09378960 -10.15907585 O 11.99965543 10.16433159 -13.51309019 C 12.52651359 12.30945823 -11.77967134 O 12.67412570 13.28327667 -10.92248557 H 13.25814548 11.46221358 -13.46054625 N 13.39385912 12.23242722 -12.79728154 H 14.12995719 12.92816092 -12.85826980 16 Lattice="23.36142816 0.0 0.0 0.0 23.36142816 0.0 0.0 0.0 23.36142816" Properties=species:S:1:pos:R:3 dft_energy_ryd=-167.8029937 molecule_idx=2441 crystal_idx=2114 pbc="F F F" H 9.16613371 11.70418720 -10.79095920 N 10.06432340 12.18769138 -10.77194318 H 10.41523652 12.16522195 -9.81302463 H 10.13502751 13.61280055 -11.87818291 O 10.54492981 13.69875112 -12.79603022 H 10.69642166 10.59058997 -12.06788067 C 11.14016152 12.49094918 -12.96631513 C 11.03409637 11.57877924 -11.71821514 O 11.72088661 12.16980133 -13.99381098 H 12.24835629 10.93054488 -10.07656608 C 12.41643413 11.42761768 -11.04751512 H 13.10462797 9.57238719 -11.95441375 H 12.80729757 12.43525910 -10.83016272 C 13.42592886 10.62118189 -11.87098503 H 13.51787818 11.02792615 -12.88557570 H 14.41337182 10.63742292 -11.38953137 16 Lattice="23.36142816 0.0 0.0 0.0 23.36142816 0.0 0.0 0.0 23.36142816" Properties=species:S:1:pos:R:3 dft_energy_ryd=-167.8029937 molecule_idx=2442 crystal_idx=2114 pbc="F F F" H 8.94301717 12.71896605 -11.96685761 H 9.83851081 12.32846282 -10.47081328 C 9.93046013 12.73520708 -11.48540395 H 10.54909142 10.92112987 -12.52622626 H 10.25176102 13.78400178 -11.40197523 C 10.93995486 11.92877129 -12.30887386 H 11.10803270 12.42584409 -13.27982290 O 11.63550238 11.18658764 -9.36257800 C 12.32229262 11.77760973 -11.63817384 C 12.21622747 10.86543979 -10.39007385 H 12.65996733 12.76579900 -11.28850831 O 12.81145918 9.65763785 -10.56035876 H 13.22136148 9.74358842 -11.47820607 H 12.94115247 11.19116702 -13.54336435 N 13.29206559 11.16869759 -12.58444580 H 14.19025528 11.65220177 -12.56542978 16 Lattice="22.747026960000003 0.0 0.0 0.0 22.747026960000003 0.0 0.0 0.0 22.747026960000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.06170607 molecule_idx=2443 crystal_idx=2115 pbc="F F F" H 10.02003271 10.26414579 -12.06214006 H 10.17704587 11.67807075 -13.14766650 C 10.67568454 11.09945977 -12.35940999 N 10.85933789 13.37374310 -11.36694681 N 10.84847754 11.99952550 -11.22400163 N 11.15581422 13.85513414 -10.19706190 H 10.78607104 9.71203849 -9.84438585 C 11.16648245 11.72100508 -9.93287069 N 11.35038022 10.45020890 -9.43133594 N 11.35153521 12.86670076 -9.27120267 H 11.38448228 10.41772347 -8.41515262 H 11.88597084 9.83678981 -13.63615718 C 12.03670614 10.58436019 -12.84529142 H 12.56284338 10.09942937 -12.00182055 O 12.82913262 11.62439739 -13.42386181 H 12.86236818 12.36963264 -12.79305952 32 Lattice="33.29265996 0.0 0.0 0.0 33.29265996 0.0 0.0 0.0 33.29265996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-356.04036477 molecule_idx=2444 crystal_idx=2116 pbc="F F F" H 13.04467437 17.24230470 -14.03872994 N 13.71078940 18.71960548 -16.18291702 H 13.97055619 15.04613428 -14.57789692 C 14.11767733 17.18797394 -14.26241779 N 14.16797320 18.82385926 -17.40285176 N 14.31526105 17.62790570 -15.64642524 H 14.65264975 17.88843127 -13.60365725 C 14.66873719 15.76307320 -14.11389155 H 14.72307155 15.52426244 -13.04341486 N 15.06146913 17.82578577 -17.68227588 C 15.14698946 17.09004833 -16.57213448 H 15.40297610 14.99747419 -16.71987756 C 15.95544203 15.85560962 -16.29573167 C 16.05491911 15.64562201 -14.76782451 H 16.49493000 14.65749705 -14.57212718 H 16.55516003 16.40924618 -18.93630213 H 16.73536296 16.40519361 -14.35503334 H 16.79484639 14.66115398 -18.72189160 C 17.23506990 15.64879309 -18.52425478 C 17.33370108 15.85617879 -16.99594909 H 17.88619176 14.99744575 -16.57311593 C 18.14182801 17.09065309 -16.71727964 N 18.22525566 17.82545892 -15.60660384 H 18.56855426 15.52927311 -20.24763125 C 18.62187630 15.76655243 -19.17675357 H 18.64119027 17.89252329 -19.68488089 N 18.97402040 17.62957177 -17.64144428 N 19.11830439 18.82446420 -15.88415114 C 19.17395366 17.19083578 -19.02571957 H 19.31910110 15.04853924 -18.71304453 N 19.57710836 18.72143941 -17.10362954 H 20.24739737 17.24412798 -19.24717910 21 Lattice="25.96921992 0.0 0.0 0.0 25.96921992 0.0 0.0 0.0 25.96921992" Properties=species:S:1:pos:R:3 dft_energy_ryd=-316.39749848 molecule_idx=2445 crystal_idx=2117 pbc="F F F" H 10.80790487 14.38260567 -11.89021741 H 10.93596283 13.03691859 -13.08441242 C 11.49182169 13.70064664 -12.41332674 H 11.72556932 12.15604652 -10.90656051 O 11.80769823 15.01944279 -14.71882845 C 12.36358363 12.90255003 -11.40132529 H 12.46908963 10.46731233 -12.47872005 S 12.51508461 14.74324720 -13.48119549 O 12.63532292 11.61187142 -14.16490913 H 12.74001077 13.59113508 -10.63172077 H 12.96802056 12.98248339 -15.65061020 O 13.06614133 15.80930509 -12.65906704 C 13.21504911 11.14651216 -12.91013561 C 13.48993159 12.60499114 -14.76654734 N 13.53187869 12.20864125 -11.97046484 N 13.81562984 13.71941107 -13.86188990 H 14.15109987 10.60301583 -13.13519639 C 14.43129532 13.16505216 -12.61681965 H 14.45702185 12.14632484 -15.04523829 H 14.66670885 13.99253179 -11.93842983 H 15.35696677 12.65174740 -12.91617707 21 Lattice="25.96921992 0.0 0.0 0.0 25.96921992 0.0 0.0 0.0 25.96921992" Properties=species:S:1:pos:R:3 dft_energy_ryd=-316.39749848 molecule_idx=2446 crystal_idx=2117 pbc="F F F" H 10.80790487 11.58327932 -11.89021741 H 10.93596283 12.92896640 -13.08441242 C 11.49182169 12.26523835 -12.41332674 H 11.72556932 13.80983847 -10.90656051 O 11.80769823 10.94644220 -14.71882845 C 12.36358363 13.06333496 -11.40132529 H 12.46908963 15.49857266 -12.47872005 S 12.51508461 11.22263779 -13.48119549 O 12.63532292 14.35401357 -14.16490913 H 12.74001077 12.37474991 -10.63172077 H 12.96802056 12.98340160 -15.65061020 O 13.06614133 10.15657990 -12.65906704 C 13.21504911 14.81937283 -12.91013561 C 13.48993159 13.36089385 -14.76654734 N 13.53187869 13.75724374 -11.97046484 N 13.81562984 12.24647392 -13.86188990 H 14.15109987 15.36286916 -13.13519639 C 14.43129532 12.80083283 -12.61681965 H 14.45702185 13.81956015 -15.04523829 H 14.66670885 11.97335320 -11.93842983 H 15.35696677 13.31413759 -12.91617707 30 Lattice="32.28659784 0.0 0.0 0.0 32.28659784 0.0 0.0 0.0 32.28659784" Properties=species:S:1:pos:R:3 dft_energy_ryd=-329.71997685 molecule_idx=2447 crystal_idx=2118 pbc="F F F" H 13.57064395 16.42953337 -13.29113905 H 13.88377148 14.88435023 -15.26466853 H 13.89380116 14.03612387 -13.68376312 N 14.23056269 17.91523254 -15.21172442 C 14.44850853 14.74439775 -14.32724840 C 14.56159115 16.09115732 -13.61854869 H 14.97821252 12.96468419 -16.05083549 N 14.96227556 18.62885511 -16.04216885 N 15.08521930 17.11198719 -14.51726224 H 15.22743751 16.00962282 -12.74920948 H 15.44230656 15.40327729 -16.93171352 O 15.76702536 14.24168297 -14.58562137 H 15.87252623 14.00932619 -17.97195757 C 15.88186747 13.57021558 -15.85621028 C 16.11326087 14.52666080 -17.02106921 C 16.28464638 18.29081111 -15.88518194 C 16.36986009 17.30512057 -14.91614828 H 16.33298523 17.12126857 -18.10225212 H 16.74397972 12.89474622 -15.76637780 H 16.92824194 19.55813025 -17.46757360 H 17.19217223 16.71163747 -14.53771891 H 17.49474521 15.05896046 -19.11160441 C 17.37769768 18.87183875 -16.72788513 C 17.41502670 17.05553833 -18.30795695 O 17.48992384 14.92539631 -17.02333321 H 17.58973255 17.43483520 -19.33306612 C 17.87920975 15.60691591 -18.22789554 H 18.09727678 19.43560254 -16.11815413 O 18.16503085 17.84302064 -17.36571457 H 18.97798120 15.57659108 -18.24351777 36 Lattice="41.19536232 0.0 0.0 0.0 41.19536232 0.0 0.0 0.0 41.19536232" Properties=species:S:1:pos:R:3 dft_energy_ryd=-437.2646182 molecule_idx=2448 crystal_idx=2119 pbc="T T T" H 17.61828457 28.33432876 23.71079929 O 18.77595331 29.72141712 24.68024441 H 18.16825304 17.73770183 17.74666440 C 18.60725929 28.61196139 24.16283900 H 18.30864028 26.31122281 23.03615735 H 18.83884011 19.77195889 19.28456449 C 19.16303353 17.35887391 17.97873881 H 19.14028942 15.45018470 16.86416388 C 19.67911715 16.13973516 17.51135551 H 19.46585940 21.64891864 20.73945683 C 19.82289511 19.32230676 19.44851630 C 19.62414577 27.57215428 24.06878589 C 19.32392426 26.40237518 23.43908250 C 20.05499806 18.07263022 18.79338859 S 19.62083651 23.97090071 22.22409411 H 20.60697003 27.78577962 24.49305686 C 20.45130825 21.20282352 20.90983485 C 20.98138976 15.88776048 17.95130557 C 20.18890796 25.28225804 23.21946789 C 20.71867267 19.96965324 20.25721735 H 20.56256764 13.38243950 16.68085012 S 21.54942737 17.20001695 18.94568738 C 21.11490149 23.09808209 22.37607760 C 21.84620031 14.76723215 17.73256394 C 21.54581943 13.59659636 17.10445726 C 21.34669729 21.84889458 21.72004042 H 21.70414879 19.52346283 20.42782377 C 21.49128496 25.02996086 23.65921738 H 22.03002354 25.71933609 24.30667190 C 22.00718338 23.81086090 23.19145706 H 22.33023793 21.39847788 21.88412102 H 22.86189846 14.85883006 18.13436536 C 22.56335435 12.55775596 17.00834310 H 23.00185038 23.43172885 23.42315432 O 22.39539115 11.44890486 16.48958261 H 23.55290601 12.83594766 17.45916878 30 Lattice="46.39147128 0.0 0.0 0.0 46.39147128 0.0 0.0 0.0 46.39147128" Properties=species:S:1:pos:R:3 dft_energy_ryd=-379.06264097 molecule_idx=2449 crystal_idx=2120 pbc="T T T" H 20.21187778 17.64038806 27.11935802 O 20.05298860 19.90267002 26.72334767 O 20.96322986 17.82149524 26.51451417 C 20.90417271 19.17075231 26.23594239 H 21.19797694 21.48755765 24.64153715 H 22.24735291 21.57742682 26.04984537 C 22.12606722 21.08544297 25.07331621 C 21.99864720 19.57591144 25.27742364 S 23.11826858 24.34228845 20.69762907 H 22.67138768 23.36535525 23.47382735 H 21.80269463 19.06709495 24.31877409 H 22.72990437 27.22220784 20.26702671 H 22.94673937 19.15009049 25.64234921 H 23.18289502 20.93761878 23.18633540 C 23.31896657 21.41423835 24.17194020 C 23.53954683 22.91892357 23.97997544 H 23.64458207 23.41023063 24.96019782 C 24.20689546 25.31027759 21.47074327 H 23.94278870 26.57002169 19.14127142 C 23.80232331 27.21044335 20.02390655 O 24.51153615 26.59476757 21.15101112 H 24.23181784 20.96874500 24.60465285 H 24.69833284 22.68397230 22.15150076 C 24.79611038 23.15747351 23.14057462 S 25.21911908 24.90275161 22.85837985 H 23.87835526 29.08397005 18.98438592 H 24.22776776 29.22262190 20.72824814 C 24.38050105 28.60104495 19.83553942 H 25.68138148 22.74227338 23.64620570 H 25.45668325 28.55285498 19.62115135 30 Lattice="46.39147128 0.0 0.0 0.0 46.39147128 0.0 0.0 0.0 46.39147128" Properties=species:S:1:pos:R:3 dft_energy_ryd=-379.06264097 molecule_idx=2450 crystal_idx=2120 pbc="T T T" H 20.92271081 17.82653907 26.75824271 H 20.69801258 23.63712067 22.73318836 C 21.99889301 17.77834910 26.54385464 H 22.15162630 17.15677215 25.65114592 H 22.50103880 17.29542400 27.39500814 S 21.16027498 21.47664244 23.52101421 C 21.58328368 23.22192054 23.23881944 H 21.68106122 23.69542175 24.22789330 H 22.14757622 25.41064905 21.77474121 O 21.86785791 19.78462648 25.22838294 C 22.57707075 19.16895070 26.35548751 H 22.43660536 19.80937236 27.23812264 C 22.17249860 21.06911646 24.90865079 H 22.73481199 22.96916342 21.41919624 C 22.83984723 23.46047048 22.39941862 C 23.06042749 24.96515570 22.20745386 H 23.19649904 25.44177527 23.19305866 H 23.43265469 27.22930356 20.73704485 H 23.64948969 19.15718621 26.11236735 H 24.57669943 27.31229910 22.06061997 H 23.70800638 23.01403880 22.90556671 S 23.26112548 22.03710560 25.68176499 C 24.38074686 26.80348261 21.10197042 C 24.25332684 25.29395108 21.30607785 H 24.13204115 24.80196723 20.32954869 H 25.18141712 24.89183640 21.73785691 C 25.47522135 27.20864174 20.14345167 O 25.41616420 28.55789881 19.86487989 O 26.32640546 26.47672403 19.65604639 H 26.16751628 28.73900599 19.26003604 15 Lattice="25.281894960000002 0.0 0.0 0.0 25.281894960000002 0.0 0.0 0.0 25.281894960000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-264.19535061 molecule_idx=2451 crystal_idx=2121 pbc="F F F" H 10.91667826 9.95333393 -13.07840657 O 11.17784998 15.39406983 -13.56853355 H 11.63661559 10.33066259 -14.67756263 N 11.71818826 12.66911491 -13.49039947 C 11.83505946 10.24952218 -13.60355133 N 12.10751847 14.99536072 -12.85310456 C 12.40020383 13.60051333 -12.78328178 N 12.29064135 11.54572412 -13.11466825 H 12.62977761 9.52399190 -13.40723048 O 12.84247194 15.73953317 -12.14560945 C 13.39022445 12.96311792 -11.98313304 N 13.29478788 11.63173507 -12.20804829 H 14.20765997 14.52006354 -10.98490109 N 14.31534799 13.52496520 -11.16469192 H 14.80958946 12.93090604 -10.50949211 41 Lattice="40.69463328 0.0 0.0 0.0 40.69463328 0.0 0.0 0.0 40.69463328" Properties=species:S:1:pos:R:3 dft_energy_ryd=-417.73992772 molecule_idx=2452 crystal_idx=2122 pbc="F F F" H 18.66759129 22.42217098 17.46805432 H 18.79364037 24.01820039 19.28072934 N 18.81555245 18.40313466 22.06921988 H 18.88179052 22.39472342 19.98325289 N 19.11567869 19.28654063 23.00491648 H 19.40714305 22.20890018 22.05284421 H 19.42966419 15.80106345 21.36874474 C 19.43522123 23.12838042 19.37897715 C 19.63301301 22.54129998 17.98143289 H 19.71615144 24.72924153 21.52635520 N 19.78149606 20.20275171 18.73629307 C 19.77169361 16.07381354 20.37082940 H 19.80169362 23.24930667 23.41956357 H 19.80455927 14.04490689 19.63886514 C 19.87768534 18.38046663 21.20527836 C 20.01263146 17.42934685 20.09163483 C 19.99467542 15.09226413 19.40397014 C 20.20284327 22.84168969 22.47850070 N 20.27245015 21.22136611 18.02850857 N 20.32987803 19.76198191 22.68731192 H 20.29097840 23.16547475 17.36252900 C 20.45821731 17.80273740 18.80375758 H 20.41661901 20.89034455 24.39765681 C 20.48465780 15.45693406 18.14522757 C 20.53369378 23.99015355 21.51196506 C 20.60903018 19.20083562 18.37995997 C 20.71031586 16.80150115 17.84964522 H 20.67421269 14.69897391 17.38531686 C 20.75111634 23.51355902 20.06525615 N 20.84985369 19.23389293 21.57858049 H 21.06166281 17.10335312 16.86356388 C 21.07226805 20.69428181 23.54010096 H 21.24402612 24.30714779 19.48160693 N 21.33350020 20.90156714 17.27069686 H 21.43531992 22.64957386 20.05273056 C 21.43023734 21.97811344 22.79106924 H 21.43624350 24.51134286 21.87225277 N 21.55861691 19.61865418 17.48335682 H 21.95576336 21.69878941 21.86631547 H 21.97460788 20.17021572 23.88560708 H 22.14280030 22.54979796 23.40631583 9 Lattice="15.77603412 0.0 0.0 0.0 15.77603412 0.0 0.0 0.0 15.77603412" Properties=species:S:1:pos:R:3 dft_energy_ryd=-101.97742366 molecule_idx=2453 crystal_idx=2123 pbc="F F F" H 6.41680377 8.99652813 -8.39683871 H 6.94992123 6.58623075 -8.72787588 N 7.43200605 9.01970078 -8.47089920 N 7.42742694 6.77407163 -7.84766636 H 7.83088943 9.93575221 -8.27619590 C 8.09949198 8.00512814 -7.77744816 H 7.97346471 5.98207579 -7.52031412 N 9.20303186 8.26541032 -7.15682122 H 9.64070034 7.40883850 -6.79967673 17 Lattice="27.80279208 0.0 0.0 0.0 27.80279208 0.0 0.0 0.0 27.80279208" Properties=species:S:1:pos:R:3 dft_energy_ryd=-179.33168257 molecule_idx=2454 crystal_idx=2123 pbc="F F F" H 10.96007791 15.16229479 -14.81376328 H 11.01540302 13.41110180 -15.27059720 C 11.57334815 14.35444154 -15.22934001 H 11.84070566 14.63033296 -16.26191804 C 12.83669872 14.18751417 -14.43394861 N 13.28881141 15.26401397 -13.76600072 N 13.44405026 12.98026300 -14.47690982 C 14.45999526 15.06102914 -13.11341691 H 14.50415905 17.00783875 -12.46904906 C 14.60306889 12.89959350 -13.78104789 H 14.73814303 10.84692842 -13.20040687 N 14.97660293 16.11331501 -12.42690492 N 15.16397630 13.90054236 -13.08309095 C 15.31295442 11.57583134 -13.79145881 H 15.35615429 11.18548948 -14.81664449 H 15.86827307 16.00878558 -11.95878313 H 16.31926710 11.67237367 -13.36840874 5 Lattice="10.003414679999999 0.0 0.0 0.0 10.003414679999999 0.0 0.0 0.0 10.003414679999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-97.05425158 molecule_idx=2455 crystal_idx=2124 pbc="F F F" H 3.74794471 5.68862121 -5.35510950 O 4.47144206 5.78106897 -4.69555599 O 5.23543119 3.92343910 -5.80280081 C 5.35457002 4.76781471 -4.93349243 H 6.19061201 4.83905602 -4.21304126 11 Lattice="19.407139920000002 0.0 0.0 0.0 19.407139920000002 0.0 0.0 0.0 19.407139920000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-91.0441552 molecule_idx=2456 crystal_idx=2124 pbc="F F F" H 8.24566973 11.57225206 -9.47249224 H 8.90188415 10.54086113 -11.67604140 H 9.17082145 10.59597847 -7.36525422 C 8.91810177 10.71536277 -9.51492582 C 9.28155810 10.14003723 -10.73543440 C 9.43604331 10.16774735 -8.33536586 C 10.14394885 9.04027424 -10.72370589 N 10.27213159 9.11045684 -8.30391910 H 10.45025298 8.55528301 -11.65082625 C 10.60942281 8.56750191 -9.49090896 H 11.28621391 7.71029371 -9.44717461 13 Lattice="20.14061112 0.0 0.0 0.0 20.14061112 0.0 0.0 0.0 20.14061112" Properties=species:S:1:pos:R:3 dft_energy_ryd=-123.7255117 molecule_idx=2457 crystal_idx=2125 pbc="F F F" H 8.01731873 11.67260141 -10.56157313 H 8.23952320 10.29034597 -11.81757374 C 8.57076265 10.80064137 -10.91262724 H 9.54235653 11.85086389 -8.71207604 C 9.64976872 10.34935911 -10.25552454 O 10.01293788 8.58835759 -11.88212427 C 10.17671650 11.00383854 -9.00083724 H 10.19989459 10.30133692 -8.15131720 C 10.34768490 9.13193956 -10.81837767 H 11.20249765 11.38106477 -9.14325150 N 11.39750316 8.65196710 -10.06739492 H 11.67015275 9.05909200 -9.18048952 H 11.87022803 7.81593709 -10.39417825 10 Lattice="18.12420036 0.0 0.0 0.0 18.12420036 0.0 0.0 0.0 18.12420036" Properties=species:S:1:pos:R:3 dft_energy_ryd=-136.81210249 molecule_idx=2458 crystal_idx=2126 pbc="F F F" H 7.20543276 9.93731731 -8.17382915 C 8.10503393 9.50398513 -8.58604365 O 8.27095594 10.80088984 -10.56172465 H 8.64853124 8.01864297 -7.17609242 N 8.68096118 9.88106216 -9.75834702 N 8.85996951 8.49324428 -8.04485331 C 9.82368915 9.07790943 -9.94586345 C 9.92298849 8.22107890 -8.87814641 H 10.43345404 9.21434586 -10.82846303 H 10.65033497 7.45287531 -8.64798809 15 Lattice="24.879914640000003 0.0 0.0 0.0 24.879914640000003 0.0 0.0 0.0 24.879914640000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-220.76997108 molecule_idx=2459 crystal_idx=2127 pbc="F F F" O 10.81097130 11.03472967 -9.95273094 H 11.28587874 13.96596714 -10.66268403 C 11.47112352 11.07653695 -10.96743699 C 11.84056325 13.59583935 -11.52438956 O 11.90815596 9.89517273 -11.62681715 C 11.97770821 12.22835852 -11.74967375 H 12.37919073 15.53478087 -12.30389211 C 12.45112513 14.45682303 -12.44641760 C 12.66237590 10.25165455 -12.77865945 C 12.68904663 11.73169840 -12.84391980 C 13.16225613 13.95604446 -13.55238354 O 13.15787607 9.41496396 -13.50050918 C 13.29143112 12.57796717 -13.77095246 H 13.62451025 14.65498012 -14.24881119 H 13.83939506 12.17609113 -14.62233040 28 Lattice="30.319508520000003 0.0 0.0 0.0 30.319508520000003 0.0 0.0 0.0 30.319508520000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-411.63392391 molecule_idx=2460 crystal_idx=2128 pbc="F F F" H 12.22727584 15.23713326 -13.51073202 H 12.67957230 16.69455630 -15.21920599 H 12.68839409 14.14893827 -15.60041230 O 13.15003150 15.54807123 -13.50678141 H 13.87164569 14.61396555 -17.72519097 C 13.46239518 16.01798182 -14.83923838 C 13.55456551 14.81313259 -15.80770439 O 13.50610949 15.30767131 -17.13979195 H 14.65339716 17.47928817 -13.81787138 H 14.74028255 12.19112881 -16.75712757 H 14.72841203 13.43933999 -14.58640607 C 14.76087819 16.84751672 -14.71959286 C 14.84677479 13.98899790 -15.53630748 O 14.83095785 17.65858580 -15.89972959 N 15.17831601 13.10073633 -16.64023160 H 15.37388471 14.79250056 -12.83218567 H 15.75702908 17.93148643 -16.03156520 N 16.00209134 14.86658434 -15.48958542 C 16.02299503 15.97187864 -14.54599913 H 16.15063801 16.34733291 -12.43141849 C 16.19586587 15.47349000 -13.10574817 C 16.39539805 13.40067282 -17.24135743 O 16.93968089 12.78348878 -18.14665280 C 16.89778527 14.67125858 -16.51363206 H 16.91818166 16.56275371 -14.80432055 H 17.54246894 14.38220237 -12.17016502 O 17.47417690 14.81795610 -13.03686761 O 17.88724510 15.34779979 -16.78062752 18 Lattice="29.2084002 0.0 0.0 0.0 29.2084002 0.0 0.0 0.0 29.2084002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-183.96668513 molecule_idx=2461 crystal_idx=2129 pbc="F F F" H 11.26709780 13.48921356 -13.16416461 C 12.11688380 14.17219430 -13.25353927 N 12.08547530 15.26357222 -12.46272643 H 13.10734865 12.98267827 -14.75747237 C 13.14942978 13.88704217 -14.14969890 C 13.13156536 16.11053777 -12.57320082 H 13.09963506 16.99060977 -11.92522732 C 14.23209743 14.77668601 -14.25849369 C 14.20758765 15.92074682 -13.44068814 H 15.02055456 16.64437993 -13.49183139 H 14.91401162 12.51084626 -16.12989846 C 15.34404158 14.51502183 -15.17887981 C 15.54926689 13.38088632 -16.01455780 N 16.35988451 15.39970267 -15.30976597 C 16.74660855 13.61838315 -16.66367795 N 17.18604406 14.83109131 -16.21058641 H 17.30619222 13.03347682 -17.38584851 H 18.02912976 15.32578549 -16.48259668 38 Lattice="55.44835884 0.0 0.0 0.0 55.44835884 0.0 0.0 0.0 55.44835884" Properties=species:S:1:pos:R:3 dft_energy_ryd=-565.57160849 molecule_idx=2462 crystal_idx=2130 pbc="F F F" H 21.63040329 26.19833442 21.55813494 C 22.69522060 26.16553018 21.80708233 O 22.75309932 26.23778132 23.26029749 H 23.03219993 26.36477071 25.75342754 H 23.16083328 25.23439241 21.45869653 H 23.23174372 27.01838722 21.36983762 C 23.99542902 26.29160009 25.24790088 C 24.02386411 26.17457592 23.76835493 O 24.14900492 26.87728244 28.04030093 O 25.03062598 26.04763200 23.07696573 C 25.13577627 26.49129313 27.40700560 C 25.14970910 26.31834063 25.93604743 H 25.63025092 27.44109031 29.67654404 H 26.09341996 26.21545013 25.40464494 H 26.24673062 25.86605475 30.18674439 N 26.36811946 26.27460658 28.10058537 C 26.43129866 26.71444670 29.50592106 O 27.41802236 24.81475495 26.61140483 C 27.45096490 25.53080910 27.60908546 C 27.75108910 27.37473557 29.89678184 O 27.79448199 28.19423504 30.81026360 H 28.71513243 24.81603401 29.19144133 C 28.71230174 25.64125646 28.45857647 N 28.85571902 26.93479970 29.14962599 H 29.35125504 29.49693604 29.91606551 H 29.57840942 25.50178390 27.80394645 C 30.13470336 27.57248261 29.08110531 C 30.24305602 28.94606331 29.62608095 O 30.63102795 31.59251675 30.69485160 O 31.07092646 26.98486847 28.53113642 C 31.45393542 29.50532760 29.79129857 C 31.56617598 30.87918243 30.34291071 H 32.36648480 28.96508972 29.53769652 H 32.58316663 33.33364075 30.32636411 H 32.67324960 32.64705583 31.97448863 O 32.88198202 31.25475141 30.41581322 C 33.08648151 32.59019645 30.95873703 H 34.17043631 32.73864218 30.96056486 21 Lattice="27.66292452 0.0 0.0 0.0 27.66292452 0.0 0.0 0.0 27.66292452" Properties=species:S:1:pos:R:3 dft_energy_ryd=-345.49326661 molecule_idx=2463 crystal_idx=2131 pbc="F F F" H 12.29376964 13.00467476 -12.23219048 H 12.05894064 14.76323317 -11.92356474 H 12.38012266 14.18749296 -14.46358739 H 12.74648959 13.28814604 -10.04301190 C 12.79004787 13.93185160 -11.90351464 O 12.81743417 11.49997051 -14.28257724 O 13.10632318 16.08656838 -14.40991428 O 13.37359756 13.78611146 -10.59492726 C 13.33902731 14.69204199 -14.27427665 H 14.00385237 13.92675001 -16.25358663 N 13.81122503 11.72012656 -14.97847342 C 13.88639451 14.26496910 -12.89209329 H 13.98489003 16.49769045 -14.54536388 O 14.08933875 11.17936610 -16.05647679 C 14.39939635 14.13067140 -15.24964432 H 14.54169116 15.04957973 -12.48284464 O 14.73235556 13.08613899 -13.14692928 C 14.82309008 12.85252371 -14.50724428 O 15.48198372 15.07730045 -15.28756103 H 15.97094591 14.95687930 -16.12050478 H 15.80477040 12.45359986 -14.78739969 16 Lattice="25.06312368 0.0 0.0 0.0 25.06312368 0.0 0.0 0.0 25.06312368" Properties=species:S:1:pos:R:3 dft_energy_ryd=-154.59079381 molecule_idx=2464 crystal_idx=2132 pbc="F F F" H 9.77371095 12.73008801 -14.91642838 H 9.84708068 10.44552124 -13.86805336 C 10.54847091 12.49056953 -14.18229225 C 10.59192784 11.19710470 -13.59140173 N 11.41282114 13.44900208 -13.87933094 N 11.50203314 10.84705880 -12.69335116 C 12.36288744 13.12510037 -12.94498227 C 12.40951543 11.81664085 -12.35125558 H 13.24520724 15.09209678 -13.00058741 C 13.30808230 14.10498245 -12.54362505 C 13.40560016 11.52640522 -11.38285261 H 13.41574258 10.52782258 -10.94678333 C 14.26384529 13.79430505 -11.59642351 C 14.31555925 12.49868992 -11.01675475 H 14.98643134 14.54851248 -11.28323494 H 15.08189739 12.27691305 -10.27345584 27 Lattice="33.45888168 0.0 0.0 0.0 33.45888168 0.0 0.0 0.0 33.45888168" Properties=species:S:1:pos:R:3 dft_energy_ryd=-544.72079415 molecule_idx=2465 crystal_idx=2133 pbc="F F F" O 14.00040363 17.73390346 -16.60747424 H 14.31469356 14.99708457 -15.12797324 H 14.91656258 14.57274402 -16.75361899 C 15.15977278 17.35814335 -16.61450285 H 15.17148292 16.80845664 -13.84303035 C 15.21296201 14.91889703 -15.75639845 H 15.40914288 18.61713689 -19.19672191 H 15.54591690 16.85360852 -19.32630067 H 15.88681383 14.17141215 -15.31239634 C 15.89868758 16.28553062 -15.79945948 C 16.06476715 17.76011262 -18.98907225 C 16.14199507 16.77925130 -14.35779903 H 16.23024093 19.89246894 -17.35197913 C 16.36451761 17.74740742 -17.48427711 H 16.58308546 17.78369301 -14.31835855 H 16.80027542 16.08255633 -13.81999988 C 16.95035050 19.10919576 -17.07724607 H 16.99045905 17.87767720 -19.56897516 C 17.12671731 16.47675987 -16.83370567 H 17.15878793 19.17800224 -16.00336402 S 17.25638126 15.18129610 -18.14295264 H 17.89189852 19.28653053 -17.61748770 S 18.29091594 13.59496927 -17.35640699 S 18.67981805 16.79768146 -15.89692825 S 20.17934523 13.76833471 -18.22482125 S 20.21852148 16.92228373 -17.24418089 S 21.21147072 15.10084853 -17.03055529 32 Lattice="30.784463640000002 0.0 0.0 0.0 30.784463640000002 0.0 0.0 0.0 30.784463640000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-364.99234844 molecule_idx=2466 crystal_idx=2134 pbc="F F F" H 12.78491723 16.99775999 -13.95268545 N 12.89585984 14.94387031 -14.26236129 C 13.13042315 16.21732426 -14.63888474 H 13.19111611 12.94695765 -14.73479084 C 13.34735016 13.97506846 -15.07345917 H 13.60050824 18.33079093 -17.08198626 H 13.63081770 18.66703570 -15.33706067 H 13.74407626 12.36382686 -17.37276288 C 13.78389449 16.57868865 -15.82257692 C 14.01507336 14.21587943 -16.28935792 C 14.05607728 18.02907088 -16.12599313 C 14.20709437 15.54414263 -16.66731288 C 14.54265417 13.08304062 -17.13515421 H 14.74259941 15.77878917 -17.59036793 H 14.94376201 13.46378993 -18.08676468 S 15.82485642 18.46294799 -16.36439859 S 15.81155468 12.02439100 -16.33488872 H 16.00458775 18.50152465 -13.94309387 H 16.33511866 16.78195191 -12.34306129 C 16.57025436 16.07241440 -13.14217373 C 16.56613614 18.01117268 -14.75356389 N 16.68917348 14.78170410 -12.77329576 C 16.71448583 16.53246150 -14.45735948 C 16.92397921 13.88946655 -13.74797516 H 16.97562094 12.84045343 -13.44276616 C 16.99412979 15.58165591 -15.44432831 C 17.07046349 14.23048574 -15.10394192 H 17.08333349 15.89752741 -16.48612109 C 17.24107054 13.16721673 -16.15941885 H 17.46208792 13.61476548 -17.13980147 H 17.55616856 18.49501368 -14.79271764 H 18.06996500 12.48802127 -15.90878495 17 Lattice="24.092041679999998 0.0 0.0 0.0 24.092041679999998 0.0 0.0 0.0 24.092041679999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-202.80258468 molecule_idx=2467 crystal_idx=2135 pbc="F F F" H 10.04591814 10.33353279 -11.37578796 H 10.67600045 12.73244204 -11.80886904 H 10.65490501 11.11876148 -9.89604219 H 10.93557368 11.14959595 -13.71816682 C 10.93087801 10.78783590 -10.90720753 C 11.45670981 11.95739043 -11.74331227 H 11.70449296 10.00962208 -10.81525627 C 11.81330365 11.50619733 -13.16331943 C 12.46541003 12.57742061 -14.01020435 H 12.50232110 13.00730343 -10.11647418 O 12.42928269 12.62711339 -15.22097315 H 12.52274037 10.66065258 -13.10983360 C 12.70362045 12.58382771 -11.10885582 O 13.18371479 13.59570386 -13.34448571 C 13.32327985 13.68416499 -11.94122439 H 13.47382230 11.80242711 -10.97965390 O 13.94236703 14.63034864 -11.50467382 29 Lattice="34.69292316 0.0 0.0 0.0 34.69292316 0.0 0.0 0.0 34.69292316" Properties=species:S:1:pos:R:3 dft_energy_ryd=-335.51635909 molecule_idx=2468 crystal_idx=2136 pbc="F F F" H -19.58098011 17.62306186 -16.16301190 H -19.89261083 17.22584416 -19.81171791 O -19.73527370 17.09763219 -16.98391481 H -19.13628438 18.79050377 -18.04230493 C -18.88789599 17.71557875 -17.93545407 C -18.93740252 17.03737814 -19.30823936 H -18.82080825 15.95392305 -19.16827792 H -17.98262496 18.49354743 -20.68481273 C -17.72276093 17.62988891 -20.05518984 N -18.00818470 18.78984528 -15.52740456 H -17.83986521 15.83896876 -15.46561647 H -17.92800032 19.84397154 -13.71229537 C -17.36849960 17.67445324 -17.58634819 H -17.20361867 16.89991712 -20.68919019 C -17.22187381 15.49193329 -16.28488971 N -17.04825866 18.54138442 -16.46981391 C -17.37488055 19.50004118 -14.58120617 N -16.90589766 16.31305711 -17.33288000 C -16.76157513 18.11471446 -18.97489209 C -16.60814840 14.27729024 -16.54788059 H -16.62718724 13.39026542 -15.92534807 N -16.13354219 15.69538230 -18.27061705 C -15.83121799 19.05679359 -16.11690049 O -15.78072298 18.82181023 -19.11673385 C -16.01225088 19.69460080 -14.90052802 C -15.95384234 14.45511899 -17.78981871 H -14.97260927 18.94769057 -16.76798872 H -15.35343260 13.74718066 -18.35417996 H -15.26663117 20.23510354 -14.32942543 22 Lattice="33.030864720000004 0.0 0.0 0.0 33.030864720000004 0.0 0.0 0.0 33.030864720000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-289.85481813 molecule_idx=2469 crystal_idx=2137 pbc="F F F" H 12.68677715 16.35581308 -17.54434508 H 13.34853827 17.72055396 -19.54744120 C 13.72543287 16.65814648 -17.69432986 C 14.09094669 17.42150756 -18.80865752 N 14.59521258 16.24743414 -16.75947887 H 15.24724695 15.76478097 -14.37876873 C 15.42405722 17.80873465 -18.93027250 H 15.77483382 18.41819577 -19.76269263 C 15.89429825 16.60503051 -16.86446648 C 16.31728308 17.41942281 -17.93521531 C 16.31336482 15.67515136 -14.57913759 C 16.81450848 16.06693161 -15.83198617 H 16.85589044 14.87752831 -12.64601022 C 17.20841323 15.17903715 -13.63269756 N 17.68764218 17.98321255 -18.02956620 O 18.03625506 18.74761841 -17.12077737 N 18.11725737 15.96669192 -16.17070877 O 18.33705516 17.71216267 -19.04793010 C 18.56186208 15.08160713 -13.96849578 C 18.96422931 15.48289657 -15.24800470 H 19.29518054 14.70211643 -13.25686620 H 20.01203969 15.41375110 -15.55047636 45 Lattice="50.5261638 0.0 0.0 0.0 50.5261638 0.0 0.0 0.0 50.5261638" Properties=species:S:1:pos:R:3 dft_energy_ryd=-500.49257823 molecule_idx=2470 crystal_idx=2138 pbc="F F F" H 22.82765348 29.19990789 21.65958179 H 23.08082514 26.81890424 21.39808455 H 23.13391404 31.29608693 23.01790914 C 23.27947815 29.16683124 22.65148334 O 23.42108633 24.42252823 20.67449196 C 23.44721661 30.32761831 23.40944667 C 23.59954751 26.72236051 22.35656634 C 23.71744746 27.93125435 23.17181281 C 24.00073267 24.36730230 21.77320217 C 24.02231429 30.22466093 24.67362539 C 24.11182296 25.51864375 22.69132067 H 24.18223442 31.08546452 25.32014003 N 24.27188042 27.83092889 24.40555633 H 24.31264916 22.14398984 20.29385803 C 24.40524810 28.95072183 25.13549768 C 24.64891615 23.07035255 22.21042080 H 24.64018178 25.37937114 23.63203268 C 24.72034445 22.00397212 21.29362124 C 24.98157340 28.82900621 26.53155464 O 25.05035420 29.83942552 27.25332963 N 25.12287341 22.99671490 23.46501814 C 25.30817253 20.81072038 21.70760664 H 25.36722574 26.66862083 26.25959031 H 25.39110916 19.96279184 21.02647947 C 25.42504516 27.49057977 26.97016721 C 25.68128692 21.83064139 23.87355571 C 25.78835521 20.71652195 23.01516122 H 25.86934645 23.75466515 25.84471686 C 25.87327101 27.29187181 28.22886834 H 25.89874891 28.14629562 28.91136103 C 26.18999321 21.74060288 25.24144387 C 26.22792253 22.76520069 26.12054285 H 26.24910966 19.79833823 23.38129632 C 26.31729237 26.00417718 28.76161753 N 26.33785584 24.93318728 27.92999617 H 26.57023362 20.76687709 25.56397796 H 26.65557425 26.78350250 30.75419365 C 26.69737136 25.90050696 30.11569404 C 26.75581421 22.56083115 27.48553353 C 26.74258229 23.75084769 28.42192507 C 27.11347125 24.66512508 30.61713722 C 27.14503482 23.56795676 29.75925404 O 27.19143725 21.46830978 27.88972174 H 27.40574482 24.56136352 31.66280362 H 27.46335506 22.57806624 30.08244932 14 Lattice="22.415589 0.0 0.0 0.0 22.415589 0.0 0.0 0.0 22.415589" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.99548406 molecule_idx=2471 crystal_idx=2139 pbc="F F F" H 9.39310037 11.83691354 -12.92636427 H 10.33782498 12.52057295 -10.97337347 N 10.19615077 11.25047799 -13.13424000 O 10.01921698 10.82994790 -9.42075052 H 9.99813321 10.41665526 -13.67691283 N 11.26196372 12.15699079 -11.24813591 C 11.17891047 11.19616736 -12.19944116 C 11.15399381 11.16782119 -8.99472567 N 12.05047460 11.77683112 -10.13430467 N 12.13802895 10.26794970 -12.23049031 H 12.11484252 9.48663185 -12.87259563 O 11.76235382 11.12589815 -7.91467196 H 12.71762919 10.27625536 -11.37877210 H 12.57289277 12.58640300 -9.79073771 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2472 crystal_idx=2139 pbc="F F F" H 4.35136050 5.43064507 -4.83940483 O 5.06401902 5.05788090 -5.38776977 H 5.58462048 4.51147404 -4.77282542 19 Lattice="24.92674884 0.0 0.0 0.0 24.92674884 0.0 0.0 0.0 24.92674884" Properties=species:S:1:pos:R:3 dft_energy_ryd=-249.95270326 molecule_idx=2473 crystal_idx=2140 pbc="F F F" S 10.47743500 14.99466878 -14.98527385 H 10.42568915 12.55828088 -11.51022924 H 10.69662392 11.04914280 -10.48572872 C 11.10510336 11.75957238 -11.20709017 O 11.14856686 12.57775655 -14.13091487 C 11.49425907 13.87219393 -14.38128673 C 12.02913589 11.14853191 -12.28690669 H 12.19446968 10.07210668 -12.22786644 C 12.29996709 11.82414166 -13.62307899 C 12.55598588 12.06000727 -11.22331096 H 12.59041023 11.11199650 -14.40794457 O 12.80691830 14.10155368 -14.06529749 H 13.11467664 14.22603018 -11.52615623 C 13.29780488 13.19674444 -11.83696316 C 13.34504809 12.95077595 -13.35032087 C 13.96574666 12.26857515 -10.79845268 H 14.19367191 12.72112838 -9.83051446 H 14.34426218 12.75547735 -13.76255706 H 14.69808634 11.53517663 -11.14396782 19 Lattice="24.92674884 0.0 0.0 0.0 24.92674884 0.0 0.0 0.0 24.92674884" Properties=species:S:1:pos:R:3 dft_energy_ryd=-249.95270326 molecule_idx=2474 crystal_idx=2140 pbc="F F F" H 10.57921529 13.28823310 -12.03278774 S 10.67427304 8.89733119 -11.56131350 O 11.48584936 11.28549682 -10.71958175 H 11.56616032 15.47854594 -12.76260305 C 11.66757846 13.35829981 -12.02172828 C 11.65015320 10.20346978 -11.54283814 H 11.82412788 11.74017155 -14.49571145 C 12.27895271 14.70566427 -12.46555142 C 12.39613988 12.34961703 -11.12465454 C 12.44778743 13.47639613 -13.28520089 C 12.55454819 12.54909089 -14.43597953 O 12.74287900 10.35743317 -12.34283995 H 12.83047268 12.76720870 -10.20624219 H 12.93872755 12.90172453 -15.39513733 H 13.16526342 15.07672451 -11.94560611 C 13.41966975 11.62653734 -12.05494401 C 13.58732288 12.50631724 -13.28499857 H 14.37719834 11.37951850 -11.57573359 H 14.59754172 12.83608064 -13.53040900 12 Lattice="20.7308808 0.0 0.0 0.0 20.7308808 0.0 0.0 0.0 20.7308808" Properties=species:S:1:pos:R:3 dft_energy_ryd=-132.6912065 molecule_idx=2475 crystal_idx=2141 pbc="F F F" O 8.38961831 9.92498386 -12.43297631 H 8.86796720 11.69212141 -10.57112734 C 9.42101783 9.43712018 -11.94156678 N 9.70133338 11.20564303 -10.25343447 H 9.85700676 8.49086358 -12.33781325 C 10.13715975 10.02855435 -10.83548223 H 10.36651078 12.45456397 -8.64983272 C 10.53776901 11.55685039 -9.23383972 C 11.29484406 9.63319361 -10.15207283 C 11.54513795 10.59331483 -9.14584653 H 11.87666758 8.74347440 -10.37225177 H 12.35790474 10.59225370 -8.42669334 15 Lattice="26.80974828 0.0 0.0 0.0 26.80974828 0.0 0.0 0.0 26.80974828" Properties=species:S:1:pos:R:3 dft_energy_ryd=-200.34739438 molecule_idx=2476 crystal_idx=2142 pbc="F F F" H 9.58409935 13.85421482 -12.38399479 O 10.25418478 14.35144525 -12.90167503 C 11.44518330 13.68636320 -12.71358856 O 11.54221134 12.67751202 -12.03523672 H 12.19260072 14.78074323 -14.40245720 C 12.57667176 14.40941027 -13.43986217 H 12.82585247 15.30077519 -12.84433373 O 13.71457642 12.52694122 -14.49686210 C 13.80216440 13.58865989 -13.61577885 C 14.95214492 11.91656244 -14.50116569 H 15.04308483 11.05291846 -15.14847944 C 15.05895892 13.64874829 -13.08150414 H 15.40801403 14.38259902 -12.36229806 C 15.80621728 12.56582210 -13.65672380 H 16.84103184 12.30428096 -13.46303607 62 Lattice="54.462618000000006 0.0 0.0 0.0 54.462618000000006 0.0 0.0 0.0 54.462618000000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-592.25041592 molecule_idx=2477 crystal_idx=2143 pbc="F F F" H 22.37342088 27.22906529 26.93913284 H 23.32506480 24.97076534 27.41590124 C 23.45396203 27.09491879 26.99525009 H 23.85878663 28.19447326 21.96051349 H 23.87049558 29.17934256 26.60623776 C 23.98454500 25.82604152 27.26358525 C 24.29798330 28.19765340 26.81003639 H 24.79329177 22.85965224 27.87990674 C 24.92161267 28.43237254 22.00400477 H 25.19520520 27.56881747 23.97843538 H 24.96621915 29.34925466 20.04718048 C 25.37224662 25.68131647 27.34153991 C 25.65913964 28.08052325 23.13663636 C 25.54402321 29.08334503 20.93257931 C 25.69359629 28.05343923 26.88073326 C 25.83708956 23.17475501 27.90386570 C 26.19251193 24.50264486 27.64795622 C 26.22488438 26.79051431 27.14158411 H 26.33145526 28.92509681 26.73988744 H 26.59757893 21.20801665 28.37070251 H 26.80519531 27.01890434 32.02654680 H 26.77924024 27.10502946 29.62387696 C 26.85295172 22.25055392 28.17980312 C 27.02160534 28.39168127 23.18507152 H 26.97555775 29.54944716 29.85023412 C 26.90724041 29.39357005 20.99668173 H 27.08031407 29.40901440 32.23911102 O 27.30733627 25.69957157 24.20184981 H 27.39347409 29.89687625 20.16087353 C 27.54656006 24.88975645 27.66639066 N 27.77535769 27.99125945 24.33644842 C 27.65438834 29.05140970 22.12770717 C 27.68375708 26.35488944 27.31359895 C 27.82482187 26.65018752 24.77180258 C 27.86089899 27.31909431 32.09610773 C 27.81513592 27.47274658 29.61283841 C 27.93282210 29.02591605 29.72155451 C 28.03898012 28.87287847 32.21043683 O 28.57969739 30.09104811 24.97654956 C 28.19890774 22.64605349 28.21151117 C 28.48625883 28.89109925 25.16654676 H 28.29654757 26.80483064 32.96294582 H 28.59989135 29.13723513 33.11727803 N 28.47280067 27.11348157 28.32294173 C 28.55546920 23.97832739 27.95491529 C 28.60298138 26.61868762 26.07124967 C 28.55930304 29.48939409 28.40054276 C 28.64461279 26.96551586 30.80894405 H 28.71465352 29.28962318 22.19377897 N 28.75801112 28.35466668 27.65048183 C 28.86187367 29.22453306 30.94801952 O 28.84997361 30.64539966 28.08077389 H 28.97236970 21.90915995 28.42766607 H 28.92513021 25.90996582 30.71237373 C 29.15324210 28.04853027 26.28187821 H 29.33667652 30.21250172 30.96367358 H 29.38281003 25.85068431 26.03352581 H 29.59920612 24.29544163 27.98294488 C 29.79643208 27.99695492 30.83554444 H 30.24603404 28.11008495 26.15268198 H 30.45652642 27.88108222 31.70655640 H 30.39763483 27.98669762 29.91586693 22 Lattice="30.24743148 0.0 0.0 0.0 30.24743148 0.0 0.0 0.0 30.24743148" Properties=species:S:1:pos:R:3 dft_energy_ryd=-259.71857021 molecule_idx=2478 crystal_idx=2144 pbc="F F F" H 11.72770302 15.11957373 -15.25099923 H 11.83963866 15.05689481 -17.71107191 C 12.81714637 15.12156775 -15.18007087 H 12.87132992 15.18755452 -13.03838985 C 12.94760035 15.05931238 -17.67851059 C 13.44564507 15.15694198 -13.96456105 O 13.59004603 15.03525035 -18.77137691 C 13.57591788 15.08771178 -16.39045386 C 14.87610075 15.15693987 -13.87170392 H 14.92406620 15.23776773 -11.71222814 H 14.98639422 15.04180393 -18.24486405 C 14.99216980 15.08451695 -16.32539471 C 15.52616421 15.20245019 -12.62024176 C 15.67214153 15.11355502 -15.07421210 O 15.70553575 15.05752518 -17.47644448 C 16.91451321 15.20949481 -12.55163753 C 17.10369586 15.10648742 -14.96534062 H 17.40694163 15.25630338 -11.58017015 H 17.35115327 15.03172178 -16.86550834 C 17.70564628 15.15832149 -13.70975073 O 17.91950051 15.05066593 -16.05581757 H 18.79374160 15.16043101 -13.65404366 12 Lattice="19.65639312 0.0 0.0 0.0 19.65639312 0.0 0.0 0.0 19.65639312" Properties=species:S:1:pos:R:3 dft_energy_ryd=-136.95598069 molecule_idx=2479 crystal_idx=2145 pbc="F F F" S 7.75411739 7.90012000 -9.67724872 C 8.89860686 8.92164549 -9.05732253 H 9.02946367 9.01563391 -7.96955035 H 9.27873520 10.67745782 -11.55265888 H 9.26407819 8.88769725 -11.58234178 C 9.78766811 9.76896580 -11.19217067 N 9.76493328 9.71170943 -9.73466119 H 10.34758614 11.67957648 -9.21638724 H 10.62959274 10.43232471 -7.96249298 C 10.65584496 10.63579764 -9.03990174 H 10.83156339 9.78587258 -11.53681290 H 11.68609088 10.51147962 -9.40673181 16 Lattice="21.84892164 0.0 0.0 0.0 21.84892164 0.0 0.0 0.0 21.84892164" Properties=species:S:1:pos:R:3 dft_energy_ryd=-270.82720168 molecule_idx=2480 crystal_idx=2146 pbc="F F F" O 8.85263667 12.37562499 -11.55755699 S 8.98889057 11.13912545 -10.71444471 H 9.15087459 9.50818782 -12.48011231 C 9.86272887 9.86533839 -11.72413774 H 9.99969830 12.18755674 -8.85737415 H 10.18016198 9.03546092 -11.07408139 C 10.39126553 11.43482197 -9.55499912 H 10.55464519 10.49216453 -9.00980264 S 11.35527771 10.45945190 -12.65354004 H 11.37653870 12.81928154 -10.87361249 C 11.64547963 11.94136560 -10.26511716 O 11.98122460 9.22130798 -13.23445795 C 12.31462417 10.87185078 -11.13607381 H 12.36805212 12.28680425 -9.50871231 H 12.46104020 9.91797024 -10.60523440 H 13.28564114 11.21246687 -11.51952269 34 Lattice="40.374890640000004 0.0 0.0 0.0 40.374890640000004 0.0 0.0 0.0 40.374890640000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-398.99878386 molecule_idx=2481 crystal_idx=2147 pbc="F F F" H 17.59347349 15.33508926 -20.93443553 H 17.84673158 15.84308620 -22.63392894 C 18.32330301 15.73695942 -21.65058965 H 18.64058093 19.14596662 -23.64377436 O 18.76337072 16.54779004 -18.76274372 C 18.86237284 17.03615518 -21.15459915 H 19.01425586 17.41882578 -23.86811934 C 19.02465207 17.28386902 -19.70786782 H 19.12611701 14.98751093 -21.74020740 C 19.31512779 18.33059752 -23.33857233 C 19.28764063 18.13124021 -21.85693767 N 19.57608615 18.62584043 -19.61913603 O 19.74947246 18.92695452 -17.30324036 C 19.74513757 19.13690010 -20.92425448 C 19.89625580 19.32937599 -18.45145163 H 20.32584386 18.60432473 -23.67747037 H 20.28942992 22.99789612 -22.25703862 C 20.27143829 20.37900012 -21.13998639 N 20.42831928 20.60956422 -18.73469095 H 20.39656444 20.73866510 -22.15545235 C 20.64207872 21.16976506 -20.01924524 H 20.67413079 23.75361222 -16.05863515 H 20.71455812 21.23140943 -16.70651070 C 20.81621353 21.50432188 -17.74830198 C 21.18212351 22.44714189 -19.79874839 C 21.28434663 22.64179901 -18.38181590 C 21.35945354 23.17486886 -22.06119039 O 21.57686222 23.42562342 -20.66127116 H 21.69292101 24.07844128 -22.58229569 C 21.71768409 23.83283744 -16.40605912 O 21.77000746 23.79734490 -17.84646854 H 21.95168680 22.30846897 -22.39828006 H 22.14567639 24.79584866 -16.10992003 H 22.30960913 23.00643103 -15.98028612 54 Lattice="55.435393440000006 0.0 0.0 0.0 55.435393440000006 0.0 0.0 0.0 55.435393440000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-585.55249861 molecule_idx=2482 crystal_idx=2148 pbc="F F F" H 25.52518197 29.45064743 26.09721699 O 25.73203904 29.77882937 30.30020269 O 25.62437266 29.49377651 27.08576863 H 25.97670510 25.15486819 20.68134785 H 26.13721535 26.96077668 32.97076673 H 25.92599131 26.70313959 22.64494056 H 26.10476994 28.48307006 34.95150830 H 26.32702606 27.58986852 20.21778771 O 26.18707380 28.63242142 24.43089852 H 26.51349285 29.37313477 32.53506108 C 26.61441245 28.96706411 30.04604908 C 26.62390680 28.64275011 27.41043910 C 26.89932963 25.65615757 21.00799252 H 26.62418572 25.13484243 23.11007459 H 26.78355886 26.90993496 35.40153335 C 27.06987699 27.43152131 33.31601176 C 26.78478603 26.03122015 22.49316479 C 27.05541303 28.41645937 28.73019785 H 27.27639417 26.61075752 19.08704462 C 26.96924881 27.81317451 34.80250965 C 27.18148568 26.89565331 20.14553933 C 27.06630128 27.94610248 24.98801969 C 27.36462862 28.67759334 32.46392092 N 27.44928420 28.34881487 31.03117657 C 27.32395298 27.90530489 26.43873109 H 27.72360158 24.93354866 20.88001879 H 27.88546595 26.70704324 33.17479114 H 27.54204747 28.72017445 22.24947832 H 27.70032304 30.48890059 34.55202982 C 28.10184550 27.52202501 28.98484216 N 27.97851281 27.08011039 24.39297223 C 28.06192141 26.74991674 22.96128506 C 28.36114217 27.48278065 30.43547137 C 28.24383941 28.52612613 35.28214968 C 28.45647209 27.60987736 20.62271235 H 28.14864157 28.80913329 36.34123387 C 28.37041575 27.01055990 26.69333789 C 28.64065606 29.39646308 32.93551958 C 28.35680649 27.99479874 22.10824317 H 28.64165234 28.51171145 20.02139030 H 28.80116454 30.29526307 32.32211523 C 28.52514274 29.76732187 34.42203246 C 28.80140408 26.78368690 28.01310407 C 28.81222842 26.46052109 25.37773204 H 28.91251629 26.05382206 22.88959771 O 29.24173198 26.79754782 30.99168716 H 29.09862131 27.83241639 35.20929108 H 29.32121310 26.93993668 20.47548975 H 29.50057221 28.72620537 32.78259695 H 29.28999376 28.46498579 22.45290661 H 29.44717729 30.26886721 34.74993626 O 29.79983688 25.93195423 28.33832428 O 29.69391842 25.64837168 25.12327767 H 29.89895851 25.97650298 29.32698558 16 Lattice="24.75867492 0.0 0.0 0.0 24.75867492 0.0 0.0 0.0 24.75867492" Properties=species:S:1:pos:R:3 dft_energy_ryd=-140.66611981 molecule_idx=2483 crystal_idx=2149 pbc="F F F" H 9.26423581 12.02191723 -11.13445196 H 9.30645058 13.80815128 -11.32183522 C 9.91240791 12.91900235 -11.10866424 H 10.35033191 13.00663243 -10.09590481 O 10.93071127 12.84985175 -12.10880584 H 11.26807170 10.79605122 -11.92178466 C 11.82022123 11.75651709 -11.85948293 H 12.25478483 11.84268304 -10.84373945 H 12.49540176 11.84268201 -13.90645188 C 12.92998273 11.75651754 -12.89071606 H 13.48213545 10.79605307 -12.82842360 O 13.81949160 12.84985462 -12.64140280 H 14.39988047 13.00663369 -14.65430567 C 14.83779711 12.91900501 -13.64154271 H 15.44375267 13.80815455 -13.42836747 H 15.48597269 12.02192286 -13.61575051 56 Lattice="42.39902772 0.0 0.0 0.0 42.39902772 0.0 0.0 0.0 42.39902772" Properties=species:S:1:pos:R:3 dft_energy_ryd=-400.85704856 molecule_idx=2484 crystal_idx=2150 pbc="F F F" H 16.83300172 21.86050091 -18.61575148 H 17.60127404 20.28030732 -18.39689982 C 17.75580511 21.36204645 -18.28532784 S 17.86820512 20.28135929 -21.29193812 H 17.90722168 21.58434373 -17.21848049 H 18.26934916 19.32558446 -20.42398001 H 18.26746901 22.52397470 -21.04694408 H 18.55951289 23.98856684 -19.45922662 C 18.86031252 21.69036440 -20.64608576 C 18.94937429 21.84975090 -19.08891245 H 19.09808548 23.62975061 -17.81201923 C 19.24583351 23.36599581 -18.86838403 S 19.66976512 20.92345893 -24.58021165 H 19.69110488 19.15327834 -18.44399861 H 20.05938279 21.63162365 -25.66862845 H 20.14589598 20.79200889 -16.62729796 H 20.23070772 19.97657665 -22.10623137 H 20.31116919 19.43916274 -20.08999150 C 20.34150603 21.20665754 -18.75430736 C 20.37555357 21.87771717 -21.12136195 H 20.39625682 22.83391637 -21.66683678 C 20.44340890 19.69876861 -19.03511069 H 20.70387832 22.44712216 -16.95019206 C 20.73646620 23.52972333 -19.29656731 C 20.77183991 21.40704568 -17.29082013 H 20.87269956 24.26167133 -20.10464252 C 20.95107666 20.80923972 -22.08302335 C 21.10914632 22.10419149 -19.76466655 C 21.12874515 21.34062954 -23.54560456 H 21.18005254 22.43741550 -23.53684572 H 21.36267100 23.84726774 -18.45214611 H 21.43319764 19.32898721 -18.72786015 H 21.47855539 18.23665849 -22.27272449 H 21.52510872 18.92714395 -24.58073431 H 21.81356501 21.07526513 -17.16561266 H 22.19021263 21.93532111 -19.81608271 C 22.35992731 20.19448740 -21.79721045 H 22.38099597 21.17758956 -26.11338234 C 22.37156688 18.82671166 -22.52134041 H 22.51075250 23.00269090 -22.03402342 C 22.41994975 19.23851260 -24.02648211 C 22.51067376 20.78595465 -23.98896645 H 22.61384478 20.12836543 -20.73292273 C 23.03991286 21.41654490 -25.26458678 H 23.09633848 22.51240722 -25.17343614 H 23.25038742 18.23226041 -22.23762538 C 23.33511865 21.03749033 -22.66999868 H 23.29300637 18.81373147 -24.54008228 C 23.46604061 22.51247645 -22.25091606 H 23.97451780 23.08683287 -23.04057766 H 24.08365854 22.58207527 -21.34276317 H 24.04327539 21.03435661 -25.50286936 C 24.76533450 20.47655203 -22.73987408 H 24.80945193 19.44030817 -23.09397108 H 25.23183020 20.51659797 -21.74383901 H 25.37555645 21.09020823 -23.41923446 50 Lattice="40.68971172 0.0 0.0 0.0 40.68971172 0.0 0.0 0.0 40.68971172" Properties=species:S:1:pos:R:3 dft_energy_ryd=-608.94955274 molecule_idx=2485 crystal_idx=2151 pbc="F F F" H 15.50907580 19.34219355 18.74204773 H 15.57311105 20.84853820 19.71359797 H 15.73197669 20.92705926 17.94276774 C 15.97909906 20.33443188 18.83185383 H 17.22081785 18.46791820 20.22762828 C 17.50325783 20.18549023 18.93372822 H 17.50539574 20.01053832 21.07680513 O 17.74124234 22.36702014 20.44345781 H 17.64140100 18.52132401 17.54844518 H 17.81956896 20.12912753 16.79831904 C 17.80305528 19.40091454 20.21504540 O 17.76684449 22.64929429 17.95885802 C 18.07886377 19.52487580 17.67645595 S 18.22664256 21.89137908 19.11924353 H 18.92067715 16.93701150 20.75225076 H 19.08669980 18.78250990 22.48459936 H 18.99191744 21.30528710 21.80345259 H 19.12057237 17.39685807 19.02350207 H 19.17448802 19.44665941 17.71163414 N 19.25994914 18.99981628 20.39164494 C 19.48430185 17.55602686 20.04293047 O 19.70275042 21.63467554 19.14259432 C 19.78387765 19.26249116 21.78463747 H 19.90412432 19.54114508 19.74723937 C 19.88404705 20.74326054 22.12606472 H 19.95920620 23.21230726 21.18613951 H 20.01212726 20.85158412 23.21170479 H 20.56095620 17.36138081 20.10856822 H 20.76036240 18.75550568 21.83404421 C 20.90934690 22.92052224 21.64772660 H 20.94963971 21.25833862 20.43922215 H 20.92093002 23.14666178 22.72142638 N 21.06062336 21.43617534 21.47627470 O 21.62405734 19.65482496 19.26458844 H 21.75060002 23.40683719 21.14521086 H 22.24335746 20.01042801 22.54453285 C 22.40626509 20.93848409 21.98386179 H 22.70579375 22.11246665 19.39861301 H 22.78380965 21.70386830 22.67780293 O 22.62688508 18.14182816 20.93704362 S 22.89420236 19.18672493 19.91279263 C 23.44343560 20.67258420 20.88740700 C 23.62956915 21.86125261 19.93837400 H 23.97449489 22.74027124 20.50665237 O 23.97336094 18.90094098 18.97154170 H 24.39158311 21.61076377 19.19008244 H 24.62960350 19.43115546 22.23501521 C 24.76187054 20.30180558 21.57860702 H 25.12939235 21.15365459 22.17174693 H 25.50951889 20.04853656 20.81696617 19 Lattice="27.18706788 0.0 0.0 0.0 27.18706788 0.0 0.0 0.0 27.18706788" Properties=species:S:1:pos:R:3 dft_energy_ryd=-201.8659632 molecule_idx=2486 crystal_idx=2152 pbc="F F F" H 10.56773332 13.98056855 -12.91431130 H 11.57554389 15.87214598 -13.89347425 H 11.18489363 14.64822116 -11.36479245 C 11.36881300 14.57906645 -12.44521749 O 11.34518120 15.93504091 -12.94596497 C 12.70223560 13.92623599 -12.72605717 N 12.92934445 13.62459101 -14.02242094 H 13.43286829 13.99938110 -10.69283905 H 13.56708145 11.97839114 -16.10958000 C 13.65493842 13.71369090 -11.72144940 C 14.11763620 13.07999326 -14.35374805 H 14.02403732 13.66120480 -16.41564196 C 14.28704346 12.76204877 -15.83047365 C 14.88086136 13.14521683 -12.07286153 C 15.11777520 12.81254369 -13.40939263 O 15.58005632 12.25259457 -16.19134092 H 15.64461569 12.96271346 -11.31553540 H 16.04895586 12.34415256 -13.72778494 H 16.22523215 12.97704577 -16.10196070 50 Lattice="48.01447476 0.0 0.0 0.0 48.01447476 0.0 0.0 0.0 48.01447476" Properties=species:S:1:pos:R:3 dft_energy_ryd=-586.78495993 molecule_idx=2487 crystal_idx=2153 pbc="F F F" H 19.81487342 25.14276459 19.55807543 H 20.70131779 23.59719213 19.80392334 C 20.80593837 24.67606560 19.60611085 H 20.94317510 25.70432043 22.98081789 H 21.34159458 24.82155128 18.65776698 O 21.49430320 25.32465597 20.70198289 H 21.62393118 24.86595868 24.41262977 C 21.86636963 25.44160908 23.50836507 H 22.14309728 22.00978275 24.01687490 H 22.35035329 26.37422767 23.84018976 C 22.58409411 24.64134071 21.21356592 H 22.68038717 20.87214381 25.28389515 C 22.80556832 24.66801275 22.61481829 C 23.00777469 21.66592648 24.60521678 O 23.14337861 21.68503127 27.42265447 H 23.25015683 22.05957047 29.49566346 H 23.27202556 20.34769703 28.94407690 C 23.51241364 23.95860454 20.42612495 O 23.58443596 23.89328734 19.03293867 C 23.63648712 21.36114138 28.74032167 C 23.61421457 22.82278367 25.36541924 C 23.68734312 22.78299475 26.78144528 H 23.73665760 21.25209661 23.89318490 C 23.90788307 23.98606238 23.17188072 C 24.07634849 23.94777039 24.65767603 C 24.24437509 23.89420607 27.41310971 H 24.31667150 22.04922401 18.36042190 O 24.29418965 24.16398494 28.78784098 C 24.59758923 23.29574014 20.98613682 C 24.64389629 25.06903257 25.31486261 H 24.78633732 25.97873967 29.67070809 C 24.69991192 23.00745599 18.75498854 H 24.73739250 21.37522416 28.76000122 C 24.71914823 25.00259930 26.70594419 C 24.81735165 23.27628671 22.35677434 O 25.03649891 26.11898338 24.50800003 H 25.09673754 27.73420834 25.86131933 C 25.15754063 25.31493870 28.88052075 O 25.09411897 26.00554459 27.61693641 O 25.41158082 22.76594919 19.99138830 H 25.37591538 23.50284714 18.04295563 C 25.72944750 27.22797692 25.11899283 O 25.88109381 22.55960361 22.89099342 H 25.95929306 27.90972060 24.29236739 H 26.19749442 24.97900362 29.06445024 H 26.66052656 26.89404252 25.60280222 H 26.84066091 24.20729061 23.77716806 C 27.05533403 23.38664381 23.07398969 H 27.38396976 23.80359613 22.10722923 H 27.83429761 22.73006162 23.47997480 21 Lattice="25.186003919999997 0.0 0.0 0.0 25.186003919999997 0.0 0.0 0.0 25.186003919999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-507.19613012 molecule_idx=2488 crystal_idx=2154 pbc="F F F" O 10.88220549 11.17213985 -15.22228595 O 11.01876799 13.92680082 -15.22395963 H 11.01310065 13.99450544 -11.44995958 C 11.31122793 11.36723814 -14.11536260 H 11.26990773 10.87695699 -11.15547775 N 11.66460694 13.86900634 -14.19194224 O 11.48463807 10.39782821 -13.15939398 N 11.71653899 12.60521490 -13.51444763 H 11.63828452 12.85671582 -10.19580517 C 11.88022173 13.41453806 -11.11186299 O 12.27608304 14.77739171 -13.61430000 C 12.03220163 10.95506305 -11.94390847 C 12.37823940 12.44592732 -12.22054862 O 12.95783946 14.32955741 -10.81363973 H 12.92615721 10.38187494 -11.67351767 N 13.80610201 12.76279523 -12.18432510 C 14.10821689 13.97340560 -11.47237484 O 14.24178578 11.23002470 -13.76622204 N 14.74703351 12.09357456 -13.03700515 O 15.14743615 14.57666220 -11.41392071 O 15.91903015 12.41240405 -12.93936560 20 Lattice="28.555632 0.0 0.0 0.0 28.555632 0.0 0.0 0.0 28.555632" Properties=species:S:1:pos:R:3 dft_energy_ryd=-267.07204945 molecule_idx=2489 crystal_idx=2155 pbc="F F F" H 10.20628154 14.35507951 -13.90019716 H 11.13221236 13.13168230 -15.86767478 C 11.28270099 14.32773404 -14.07151686 H 11.75314752 15.51782876 -12.33015989 C 11.80158138 13.64730222 -15.17918374 C 12.15225996 14.98028110 -13.19061361 C 13.17647793 13.62216549 -15.41525188 C 13.53156409 14.95843093 -13.41458709 H 13.57633095 13.10118551 -16.28285032 C 14.05913242 14.27822899 -14.53382963 H 14.19891121 15.49734914 -12.74277478 C 15.50174517 14.26562186 -14.76932250 O 15.60473422 14.06816370 -17.14387328 H 15.70471961 13.97384628 -12.06526782 N 16.04318209 14.17080571 -16.00097254 N 16.49913614 14.46518304 -12.47178386 C 16.59816507 14.33628886 -13.84966347 H 17.37668442 14.26965869 -11.99031154 O 17.52523700 14.22515565 -15.81339499 N 17.77122141 14.30343369 -14.46219565 13 Lattice="21.75482988 0.0 0.0 0.0 21.75482988 0.0 0.0 0.0 21.75482988" Properties=species:S:1:pos:R:3 dft_energy_ryd=-120.46902074 molecule_idx=2490 crystal_idx=2156 pbc="F F F" H 8.43951871 9.62570902 -11.74223308 C 9.37890862 10.17329536 -11.62669045 H 9.62170520 9.59744555 -9.55764389 N 9.81644903 10.82920726 -12.72246853 C 10.03724208 10.15622283 -10.39854484 C 10.97340406 11.50786401 -12.57335125 C 11.25080271 10.85859790 -10.26431103 H 11.32526979 12.04798821 -13.45682343 H 11.49514151 10.55030834 -8.24104797 C 11.71645528 11.55813402 -11.39549997 N 11.98403063 10.81772368 -9.08948430 H 12.64425541 12.13192266 -11.35197184 H 12.69838080 11.52714497 -8.96149326 31 Lattice="41.701542120000006 0.0 0.0 0.0 41.701542120000006 0.0 0.0 0.0 41.701542120000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-351.55456501 molecule_idx=2491 crystal_idx=2157 pbc="F F F" H 17.22608230 19.02619944 -24.94456092 H 17.54582191 21.04586209 -26.37472341 C 17.91607846 19.81264465 -24.63764305 C 18.09129592 20.94783280 -25.43624908 H 18.46353207 18.81522032 -22.80399357 C 18.62024144 19.68973135 -23.43801841 C 18.97158627 21.95810390 -25.02971124 H 19.11508146 22.84100293 -25.65325913 C 19.50734094 20.70411309 -23.02105071 O 19.70289688 23.24111932 -21.25332398 C 19.67501438 21.84448940 -23.82959390 N 20.19488152 22.54555355 -20.33995999 C 20.30371680 20.48584769 -21.80813441 H 20.35606696 22.63062601 -23.51353984 O 20.25876729 22.89611235 -19.14724208 H 20.81216982 18.47202582 -22.21271325 C 20.69770774 21.23873301 -20.68435220 N 20.84385601 19.25911591 -21.57086328 N 21.57174117 19.16093317 -20.43157509 C 21.48741066 20.37394770 -19.85807272 H 21.74917187 18.71393750 -17.76555285 C 22.24193773 20.63150444 -18.62199147 C 22.31672552 19.63459128 -17.63419374 H 22.92600256 22.59013387 -19.22722878 C 22.97504565 21.81925759 -18.45931006 C 23.11359797 19.82376683 -16.50250595 H 23.16378282 19.04841058 -15.73750482 C 23.77979782 22.00047538 -17.33339596 C 23.85155910 21.00327005 -16.35234176 H 24.35738521 22.91870356 -17.22155848 H 24.48178285 21.14481342 -15.47391479 17 Lattice="24.47941608 0.0 0.0 0.0 24.47941608 0.0 0.0 0.0 24.47941608" Properties=species:S:1:pos:R:3 dft_energy_ryd=-266.72667918 molecule_idx=2492 crystal_idx=2158 pbc="F F F" H 10.08009894 11.54296792 -12.34854797 H 10.54516765 12.57319924 -14.51144885 H 10.94493222 13.06837659 -12.03576493 C 11.04272650 12.06076064 -12.46730415 H 11.56394215 11.11473034 -14.34515192 C 11.38916038 12.12573644 -13.96140181 N 12.04295381 11.34353485 -11.69583189 N 12.14732669 9.97233317 -11.77054964 H 13.11514150 13.81324710 -11.16302662 N 12.63779390 12.87912386 -14.24790296 N 12.71914500 14.00685508 -13.75468388 C 12.99497987 11.78848568 -10.83192901 N 13.15443615 13.10046573 -10.43486784 N 12.92582984 15.05990565 -13.32730005 N 13.10798320 9.64080666 -10.96159577 N 13.66831359 10.73412529 -10.36074568 H 13.95932707 13.21460425 -9.82120549 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2493 crystal_idx=2159 pbc="F F F" H 4.27033195 5.31136084 -5.05116772 O 5.01044302 4.83014622 -4.64103670 H 5.71922503 4.85849295 -5.30779559 16 Lattice="19.78901064 0.0 0.0 0.0 19.78901064 0.0 0.0 0.0 19.78901064" Properties=species:S:1:pos:R:3 dft_energy_ryd=-113.84228678 molecule_idx=2494 crystal_idx=2159 pbc="F F F" H 8.63316453 8.86281584 -11.71633652 H 8.63693264 11.22508520 -11.40636632 N 8.92993039 10.63536450 -10.62583904 H 8.89922326 8.26280166 -9.35084061 C 9.42993405 9.34620441 -11.13272085 H 9.45812786 10.31823363 -8.00596331 H 9.56260727 12.27668858 -9.47304694 C 9.81571510 8.46188698 -9.94554035 C 9.96822929 11.32205817 -9.83840458 H 10.22133986 7.50725790 -10.31089946 H 10.32581522 9.46571175 -11.77798374 C 10.35400967 10.43773991 -8.65122447 H 10.88472358 11.52114077 -10.43310226 N 10.85401550 9.14857912 -9.15810579 H 11.14701316 8.55886292 -8.37757994 H 11.15077867 10.92112866 -8.06760584 33 Lattice="36.01798704 0.0 0.0 0.0 36.01798704 0.0 0.0 0.0 36.01798704" Properties=species:S:1:pos:R:3 dft_energy_ryd=-384.25547917 molecule_idx=2495 crystal_idx=2160 pbc="F F F" H 15.29287504 19.05835295 -17.23475659 H 15.33387332 16.60731261 -21.15826471 H 15.44452260 20.79816014 -17.62367904 O 15.50481735 16.60984342 -18.42382119 C 15.99441452 19.85560130 -17.51823615 C 16.25060142 17.11673921 -19.24901316 H 16.40754226 18.73597091 -21.69653460 C 16.33001761 16.79002621 -20.73501358 N 16.52549725 19.49734662 -18.83351676 H 16.73475508 20.08443478 -15.48763510 H 16.89043580 15.84132875 -20.80678530 C 17.10528984 17.94890110 -21.38003637 C 17.13821817 19.96850323 -16.50484578 C 17.28652943 18.23298280 -18.92620263 N 17.18998929 20.48354299 -19.53950081 H 17.68901580 17.64518313 -22.25601898 H 17.71246999 20.88263869 -16.73008814 C 18.01994022 18.52177957 -20.25380253 C 18.06058305 18.76577556 -16.55732045 C 18.13674292 17.95657382 -17.70454793 N 18.04760436 20.01614663 -20.33766213 H 18.81685480 19.10208304 -14.53645230 C 18.87987037 18.48993977 -15.43659213 C 19.01531470 16.84829466 -17.75898045 H 19.05717357 16.19847613 -18.63300922 H 19.03991052 18.12270501 -20.29341378 C 19.75571972 17.42583091 -15.52376129 C 19.82006522 16.61874866 -16.66284493 O 20.62406322 16.94123715 -14.55480823 O 20.72666561 15.58634637 -16.46195900 C 21.43903263 15.96874378 -15.25884219 H 21.57775914 15.08414462 -14.62449386 H 22.39756462 16.44203516 -15.54329024 22 Lattice="33.423689880000005 0.0 0.0 0.0 33.423689880000005 0.0 0.0 0.0 33.423689880000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-458.18588602 molecule_idx=2496 crystal_idx=2161 pbc="F F F" H 14.86446895 16.69331336 -19.21230658 O 14.89517112 14.39127847 -20.11117642 N 15.44022917 16.06903831 -18.64500634 H 15.42778070 18.62679063 -17.76462544 C 15.49113625 14.74995419 -19.10352529 O 15.59633795 20.41296683 -15.88404896 C 16.02421550 17.92732197 -17.18007916 C 16.10652777 16.57660091 -17.53787939 C 16.33868135 13.78665921 -18.25530904 O 16.45952621 12.59927381 -18.53011902 C 16.73048627 18.39812024 -16.07950291 N 16.70761988 19.86677675 -15.86148811 C 16.89994431 15.69366943 -16.76676916 N 16.96319856 14.35824613 -17.14599370 H 17.53100152 13.71277407 -16.59509203 C 17.50663180 17.52105533 -15.30718115 C 17.59021673 16.17509203 -15.65174131 O 17.66123545 18.86093174 -13.41485539 O 17.80189128 20.42800942 -15.74325080 H 18.19411361 15.51076168 -15.03473184 N 18.18717287 17.94677753 -14.06205739 O 19.21141692 17.32359212 -13.74226476 30 Lattice="32.698580039999996 0.0 0.0 0.0 32.698580039999996 0.0 0.0 0.0 32.698580039999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-326.59250142 molecule_idx=2497 crystal_idx=2162 pbc="F F F" H 13.15432872 14.50122456 -16.13957933 H 13.48478043 15.87205269 -14.14521539 C 14.19272867 14.78431874 -15.91659861 H 14.18071211 15.56251698 -18.79974640 C 14.36905347 15.31010786 -14.48127514 H 14.60390679 14.53119425 -13.74495605 N 14.61282250 15.92555097 -16.75756539 H 14.84269710 13.89876617 -16.07809253 C 15.05209788 15.57391292 -18.12931724 H 15.50800506 14.56214466 -18.15130616 N 15.52731929 16.20292592 -14.62931590 H 15.63402251 17.69206764 -16.14846887 H 15.64541582 17.60781162 -18.59154836 C 15.69559769 16.59470508 -16.02627422 C 16.08382923 16.58945180 -18.65239013 H 16.29242745 16.38147123 -19.71176701 C 16.59734798 16.27172370 -13.76485893 O 16.60739212 15.79384370 -12.62847649 C 17.06759908 16.11701432 -16.48663392 H 17.12451646 15.01871727 -16.36935442 N 17.34338521 16.50633955 -17.87585845 H 17.46508254 18.64819353 -17.72362967 C 17.82927014 17.05543526 -14.34593900 N 18.07576571 16.79828151 -15.67776207 C 18.12457685 17.75928252 -17.81050691 O 18.51438005 17.80361255 -13.64563401 H 18.74237060 17.87464089 -18.71229619 C 18.96614036 17.59708623 -16.53285833 H 19.19442761 18.54325300 -16.02673100 H 19.90439725 17.05874960 -16.73244038 30 Lattice="32.698580039999996 0.0 0.0 0.0 32.698580039999996 0.0 0.0 0.0 32.698580039999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-326.59250142 molecule_idx=2498 crystal_idx=2162 pbc="F F F" H 13.15432872 14.50122456 -16.55618044 H 13.48478043 15.87205269 -18.55054438 H 14.18071211 15.56251698 -13.89601337 C 14.19272867 14.78431874 -16.77916116 C 14.36905347 15.31010786 -18.21448463 H 14.60390679 14.53119425 -18.95080372 N 14.61282250 15.92555097 -15.93819438 H 14.84269710 13.89876617 -16.61766724 C 15.05209788 15.57391292 -14.56644253 H 15.50800506 14.56214466 -14.54445361 N 15.52731929 16.20292592 -18.06644387 H 15.63402251 17.69206764 -16.54729090 H 15.64541582 17.60781162 -14.10421141 C 15.69559769 16.59470508 -16.66948555 C 16.08382923 16.58945180 -14.04336964 H 16.29242745 16.38147123 -12.98399276 C 16.59734798 16.27172370 -18.93090084 O 16.60739212 15.79384370 -20.06728328 C 17.06759908 16.11701432 -16.20912585 H 17.12451646 15.01871727 -16.32640535 N 17.34338521 16.50633955 -14.81990132 H 17.46508254 18.64819353 -14.97213010 C 17.82927014 17.05543526 -18.34982077 N 18.07576571 16.79828151 -17.01799770 C 18.12457685 17.75928252 -14.88525286 O 18.51438005 17.80361255 -19.05012576 H 18.74237060 17.87464089 -13.98346358 C 18.96614036 17.59708623 -16.16290144 H 19.19442761 18.54325300 -16.66902877 H 19.90439725 17.05874960 -15.96331939 12 Lattice="21.46271148 0.0 0.0 0.0 21.46271148 0.0 0.0 0.0 21.46271148" Properties=species:S:1:pos:R:3 dft_energy_ryd=-315.31587902 molecule_idx=2499 crystal_idx=2163 pbc="F F F" H 7.67635876 11.56261646 -10.19419409 H 7.85383855 9.47313330 -11.33269163 C 8.67493595 11.17550968 -10.40992253 C 8.77634823 9.98451377 -11.04659340 S 9.94997575 12.25092590 -9.88365987 S 10.19802032 9.07787884 -11.50205716 S 11.25835645 12.37850254 -11.50204782 S 11.50640209 9.20544805 -9.88366825 C 12.68003110 11.47189747 -11.04661112 C 12.78145461 10.28083267 -10.40991197 H 13.60252414 11.98324236 -11.33268982 H 13.78001314 9.89375801 -10.19421139 20 Lattice="37.04357664 0.0 0.0 0.0 37.04357664 0.0 0.0 0.0 37.04357664" Properties=species:S:1:pos:R:3 dft_energy_ryd=-351.23052723 molecule_idx=2500 crystal_idx=2164 pbc="F F F" H 15.31013883 18.52020583 -15.47829967 H 15.40179617 18.52020583 -18.23357745 C 16.17953021 18.52020580 -16.12493011 C 16.23644477 18.52020584 -17.53984592 O 17.21581937 18.52020545 -13.45155433 C 17.49158179 18.52020580 -15.70976391 H 17.51270898 18.52020587 -20.05251738 C 17.57949340 18.52020582 -17.89233408 N 18.04784690 18.52020583 -14.38181208 C 18.18991188 18.52020577 -19.19055963 O 18.36591624 18.52020586 -16.75802616 N 19.21808173 18.52020576 -21.74450308 O 19.28358362 18.52020626 -14.26238014 N 19.48438855 18.52020570 -19.32107521 H 19.92278961 18.52020583 -23.73924273 N 19.96467675 18.52020579 -20.59617255 C 20.16862272 18.52020580 -22.68101765 C 21.30217873 18.52020585 -20.90148862 N 21.46561280 18.52020586 -22.21710116 H 22.06299335 18.52020584 -20.12791454 42 Lattice="39.437518680000004 0.0 0.0 0.0 39.437518680000004 0.0 0.0 0.0 39.437518680000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-623.79408638 molecule_idx=2501 crystal_idx=2165 pbc="F F F" O 14.98841094 21.90200261 -21.20559948 O 15.70381934 20.90422449 -19.36479441 N 15.70421479 21.16949068 -20.55477329 O 16.72516278 20.52214982 -21.39915637 H 17.02076054 19.00902735 -19.97262136 H 17.37384225 18.00342943 -22.12760259 O 17.42873620 20.51076166 -16.12181486 O 17.46142717 18.89396720 -17.61332938 C 17.60848245 19.59349369 -20.69311611 N 18.02293763 19.75728693 -16.91279493 C 18.16318954 18.69651841 -21.80663560 H 18.19800742 20.82394591 -19.04540715 H 18.41196872 19.31331280 -22.67903459 C 18.69584236 20.34982705 -19.89552368 H 18.71833593 22.14623601 -21.11628621 H 19.05874204 17.05646620 -20.71083560 C 19.39228750 17.89752772 -21.33507559 C 19.44619148 21.45540099 -20.66939895 C 19.49815463 19.83744165 -16.96459023 H 19.48746270 20.40137864 -14.90201016 N 19.66139686 19.35027532 -19.38619841 H 19.83845288 20.61830242 -22.64981781 H 19.91352478 17.47559708 -22.20532823 H 20.02320803 22.02625284 -19.92552284 C 20.12090048 20.12522844 -15.74272392 C 20.24643304 19.50115818 -18.13078335 C 20.39532353 18.69585502 -20.47992719 C 20.39916421 20.93202338 -21.76198178 H 21.08809831 17.97076802 -20.03646514 H 21.07774829 21.73493094 -22.08168355 C 21.23016300 19.76107548 -21.23264138 C 21.49908865 20.00497380 -15.60518989 C 21.64160750 19.33741118 -17.93883104 O 21.89667226 19.19530019 -22.40680285 H 21.97835554 20.21961559 -14.65148526 H 22.00131115 20.14081846 -20.54734965 C 22.24851302 19.57487719 -16.70856821 H 22.27177653 19.05228145 -18.77897610 N 23.09912485 18.41903457 -22.10253133 H 23.32767808 19.44528243 -16.62176243 O 23.44616963 18.34107677 -20.93043282 O 23.60345750 17.95011677 -23.10074074 12 Lattice="21.04183872 0.0 0.0 0.0 21.04183872 0.0 0.0 0.0 21.04183872" Properties=species:S:1:pos:R:3 dft_energy_ryd=-169.5416924 molecule_idx=2502 crystal_idx=2166 pbc="F F F" O 8.67551964 11.77079017 -12.07988249 H 9.36762470 9.45971258 -11.58518546 C 9.68360336 11.44945063 -11.43895449 N 9.80469638 10.12960741 -10.94644850 H 10.51379290 8.26339021 -9.23342066 H 10.66413394 13.22128268 -11.50123302 N 10.68508949 12.30912588 -11.05855232 H 10.77696450 9.91926568 -8.57568963 C 11.14064708 9.16706054 -9.29114257 O 11.13668683 9.70490452 -10.63525067 H 11.58281259 11.91586952 -10.78961273 H 12.18705663 8.90816820 -9.08325538 20 Lattice="29.48432508 0.0 0.0 0.0 29.48432508 0.0 0.0 0.0 29.48432508" Properties=species:S:1:pos:R:3 dft_energy_ryd=-307.61322308 molecule_idx=2503 crystal_idx=2167 pbc="F F F" O 12.96064750 17.43720942 -16.90132263 H 13.38412507 14.63417797 -18.03925621 O 13.45976598 17.47161609 -12.28896991 C 13.54688772 16.41098661 -16.63958450 C 14.04382669 15.72544369 -15.37739153 C 13.97470578 16.43880124 -12.65328859 H 14.11189111 14.68376627 -11.22431251 C 14.19228172 15.73399772 -13.98192769 C 14.13884916 15.22232976 -17.49747047 C 14.58224778 14.66855290 -16.14796523 C 14.73462552 15.26053620 -11.92315299 C 14.88141800 14.68603015 -13.32839118 H 14.94050204 15.51387270 -18.19122922 C 15.26581016 13.63624874 -15.50690899 C 15.41497803 13.64394863 -14.08645820 H 15.66536201 15.55954958 -11.41964238 C 16.06579414 12.35865033 -15.67757822 C 16.22824077 12.36399566 -14.07164264 O 16.43479822 11.66874798 -16.60043885 O 16.76583080 11.67412657 -13.23565637 21 Lattice="34.0788924 0.0 0.0 0.0 34.0788924 0.0 0.0 0.0 34.0788924" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.54474114 molecule_idx=2504 crystal_idx=2168 pbc="F F F" H 13.88777432 18.56848591 -18.29667581 H 14.20449972 20.34797759 -18.27084131 C 14.65003224 19.35335427 -18.37581290 O 15.59202143 19.25898957 -17.27301781 H 15.17189644 19.24939559 -19.33632740 N 16.07162755 17.13020139 -18.06209221 C 16.29222345 18.10949391 -17.17753125 O 16.64655208 15.05016491 -18.73378615 C 16.85449727 16.04894040 -17.85076744 N 17.16978616 18.09808321 -16.15234599 H 17.14281981 13.19070401 -19.37068120 H 17.41247083 13.44695491 -17.59651996 C 17.50194071 13.88149401 -18.60065149 N 17.77418082 15.89301092 -16.89183381 C 17.87370849 16.96442052 -16.07316923 H 18.41243765 18.76178701 -14.40316603 H 18.54889009 14.16106583 -18.77838218 H 18.71007544 17.49449990 -13.15524008 O 18.79776521 16.80377637 -15.10245079 C 19.00445448 17.87843566 -14.14110370 H 20.07782830 18.10624661 -14.15508586 35 Lattice="39.14746416 0.0 0.0 0.0 39.14746416 0.0 0.0 0.0 39.14746416" Properties=species:S:1:pos:R:3 dft_energy_ryd=-296.00951577 molecule_idx=2505 crystal_idx=2169 pbc="F F F" H 14.99411405 19.49124115 -16.91463356 H 15.77642925 21.37689187 -15.45857451 C 15.99388783 19.91203177 -17.01583651 N 16.28944837 15.70558375 -21.56447102 C 16.43608497 20.96265354 -16.22118270 N 16.62311515 18.38688911 -18.89562573 C 16.87150176 19.39338112 -17.98523037 C 17.05745856 16.48287282 -21.14786987 C 17.72322190 21.51780701 -16.39594372 C 17.74490413 18.27185697 -19.58976606 H 18.02949820 22.36140874 -15.77752965 C 18.04064380 17.40274211 -20.68137481 C 18.18906053 19.92817186 -18.12529070 C 18.61158638 21.02110404 -17.34939823 N 18.77585101 19.17562567 -19.16065786 C 19.29342429 17.46622313 -21.27369630 H 19.51458505 16.81513682 -22.11910192 H 19.57283242 21.50947152 -17.47981272 C 20.05346233 19.15243823 -19.70108552 C 20.30581802 18.32818142 -20.78880274 H 20.69342132 21.64487641 -20.43517884 H 20.87009002 20.31529057 -18.10057475 C 21.15006395 19.98138463 -19.10055923 H 21.17207064 20.10039748 -22.63734926 C 21.58363046 21.16893980 -19.99478810 C 21.65935271 18.34149767 -21.46788482 H 21.64689894 17.57502614 -22.25540306 H 22.02390890 19.32158452 -18.96790251 H 22.07263740 21.92492984 -19.36181796 C 22.04392635 19.70062370 -22.09560834 H 22.44930905 18.04148054 -20.75665433 C 22.56746110 20.74429627 -21.09645728 H 22.83074141 19.52502585 -22.84562569 H 22.89106482 21.63795145 -21.65118889 H 23.47029189 20.33677943 -20.60891931 15 Lattice="23.014590480000003 0.0 0.0 0.0 23.014590480000003 0.0 0.0 0.0 23.014590480000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-183.40480172 molecule_idx=2506 crystal_idx=2170 pbc="F F F" H 9.18736515 11.76950729 -11.50956348 H 9.87815291 9.29044279 -10.65372155 H 9.88874343 9.34201659 -12.44661113 N 9.98940826 12.40623846 -11.48278300 C 10.52038949 9.28769340 -11.54704431 H 11.11391288 8.36729838 -11.56922955 C 11.10894713 11.75587368 -11.49090294 N 11.44249311 10.40085930 -11.51081482 H 11.78709405 14.26550457 -11.84233273 N 12.38101115 12.32574227 -11.48510637 C 12.67658838 13.74495427 -11.46569841 N 12.80361042 10.21647199 -11.51423006 H 12.89388371 14.08947125 -10.44366375 N 13.36031578 11.37384021 -11.49569124 H 13.53987859 13.93587997 -12.11440106 13 Lattice="19.62289476 0.0 0.0 0.0 19.62289476 0.0 0.0 0.0 19.62289476" Properties=species:S:1:pos:R:3 dft_energy_ryd=-208.86576462 molecule_idx=2507 crystal_idx=2171 pbc="F F F" H 7.39774160 9.08244563 -10.92959209 H 7.71022848 10.21214195 -9.58725896 C 8.16673315 9.69315280 -10.43931916 H 8.54379090 10.43802802 -11.16209953 N 9.21449258 8.79676235 -9.93113328 H 9.62834907 8.15287455 -10.60635214 O 9.62878839 10.06628390 -7.81538593 S 10.35394446 9.39050636 -8.87821881 H 10.56289708 11.44499140 -10.08466585 C 11.26635846 10.66397697 -9.76919817 O 11.26600498 8.28830285 -8.62384391 H 11.77892455 10.21040442 -10.62631313 H 11.99764340 11.07602594 -9.06251620 11 Lattice="21.3992604 0.0 0.0 0.0 21.3992604 0.0 0.0 0.0 21.3992604" Properties=species:S:1:pos:R:3 dft_energy_ryd=-151.65259573 molecule_idx=2508 crystal_idx=2172 pbc="F F F" H 8.93120827 11.88708130 -12.57639131 N 9.60979265 11.43520827 -10.25308123 N 9.69407995 11.21951055 -12.55587947 N 10.10128271 11.14017506 -9.05613810 C 10.26252649 10.94042180 -11.35045439 H 10.23474409 11.04237147 -13.39435103 C 11.21387244 10.38372511 -8.97416820 N 11.39685857 10.19366729 -11.34670004 H 11.57667783 10.16959171 -7.96966226 C 11.86313411 9.92231693 -10.12487950 H 12.78205445 9.33216207 -10.06452608 26 Lattice="36.265493879999994 0.0 0.0 0.0 36.265493879999994 0.0 0.0 0.0 36.265493879999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-318.33400688 molecule_idx=2509 crystal_idx=2173 pbc="F F F" O 13.59048877 18.13145008 -22.43133243 C 14.51949996 18.13137998 -21.64814708 C 15.38028137 19.21761866 -20.89871356 C 15.38009469 17.04503527 -20.89868232 O 15.43459772 15.80790001 -20.83399227 O 15.43503194 20.45471325 -20.83411085 C 16.09887302 18.13126104 -20.27418457 N 17.11404199 18.13119099 -19.32137895 H 17.18416845 16.04806832 -19.28381650 H 17.18492871 20.21428535 -19.28434372 C 17.61612502 16.94437272 -18.83518966 C 17.61656512 19.31792416 -18.83551301 C 18.57212229 16.92618602 -17.85027349 C 18.57257278 19.33604746 -17.85058664 H 18.91060512 15.94727221 -17.52655484 H 18.91140767 20.31488168 -17.52713388 C 19.08032642 18.13106985 -17.27601687 N 19.98579247 18.13107957 -16.25008437 H 20.08841453 16.01181484 -16.04584485 H 20.08916040 20.25036772 -16.04648082 H 20.23079948 16.94091063 -14.53615697 H 20.23156796 19.32165598 -14.53656530 C 20.49617542 16.92255756 -15.60582347 C 20.49671246 19.33959968 -15.60628838 H 21.59477130 16.89119634 -15.68624965 H 21.59529892 19.37058452 -15.68695949 16 Lattice="27.14224464 0.0 0.0 0.0 27.14224464 0.0 0.0 0.0 27.14224464" Properties=species:S:1:pos:R:3 dft_energy_ryd=-191.34013569 molecule_idx=2510 crystal_idx=2174 pbc="F F F" H 10.74825902 14.48714106 -12.28642953 C 11.77164753 14.87962192 -12.19462292 H 11.83320338 15.84074093 -12.71884378 H 11.96449359 15.03059284 -11.12347758 C 12.75222495 13.89263536 -12.76430922 N 12.83957135 12.72866449 -12.09390489 H 13.43666026 15.10531811 -14.43217763 C 13.51299833 14.15708258 -13.90429242 N 13.71512333 11.80365062 -12.58421740 O 13.81057881 10.72531733 -11.97787484 C 14.38285465 13.15167547 -14.33197643 N 14.49396693 11.97281144 -13.69306744 H 14.96562050 14.15305940 -16.15044963 C 15.27872783 13.30659980 -15.52768144 H 15.28231933 12.38486986 -16.12338673 H 16.31230313 13.48077182 -15.19384107 11 Lattice="19.40618736 0.0 0.0 0.0 19.40618736 0.0 0.0 0.0 19.40618736" Properties=species:S:1:pos:R:3 dft_energy_ryd=-205.6154134 molecule_idx=2511 crystal_idx=2175 pbc="F F F" H 7.82313885 11.43790348 -10.03827248 O 8.07534589 9.27344461 -11.63950248 C 8.64329926 10.75328868 -9.82722207 C 8.80187113 9.56757587 -10.68827422 N 9.42210462 11.03858902 -8.82137107 N 9.90049818 8.76874197 -10.31377044 H 10.08183670 7.92551544 -10.86043483 N 10.43916502 10.19011596 -8.55758698 C 10.77037161 9.01622244 -9.25203932 H 11.03110713 10.43724584 -7.76772434 O 11.72195705 8.30205214 -8.94449725 27 Lattice="40.5734994 0.0 0.0 0.0 40.5734994 0.0 0.0 0.0 40.5734994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-437.26123693 molecule_idx=2512 crystal_idx=2176 pbc="F F F" H 15.52854147 21.17883010 -17.33224188 H 16.22418721 22.68771119 -17.96838408 C 16.47058354 21.69948916 -17.55418162 H 17.01438252 21.84767607 -16.61166091 H 16.73745600 20.62770229 -19.44534078 C 17.30391410 20.86946324 -18.53476482 H 17.63047307 19.93144486 -18.06281509 S 18.77360204 21.85443577 -19.01302294 S 19.49383114 18.95247812 -19.71096643 C 19.77521115 20.66568235 -19.79932022 H 20.35622097 16.59511440 -21.27285783 C 20.93254936 20.91731063 -20.55050294 C 20.90878074 18.56833252 -20.65774448 C 21.55798022 19.71460986 -21.02641414 N 20.99015971 23.34951130 -20.30114049 C 21.26128971 17.13511904 -20.94998983 C 21.43476785 22.24029271 -20.83186119 H 21.59095063 16.64300919 -20.01906623 H 22.04633802 17.46836048 -22.95875118 H 22.46258417 19.72063166 -21.62931928 O 22.46625590 22.30794685 -21.75896045 C 22.35661452 16.99721901 -22.01581192 S 21.83740217 24.65388987 -20.95325076 H 22.56827311 15.93755652 -22.21120392 C 22.86587051 23.64692473 -21.99423841 H 23.29018760 17.47559654 -21.68771204 O 23.74630141 23.93837019 -22.77318482 31 Lattice="34.131918240000005 0.0 0.0 0.0 34.131918240000005 0.0 0.0 0.0 34.131918240000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-479.43428074 molecule_idx=2513 crystal_idx=2177 pbc="F F F" O 14.41151479 19.20956749 -17.85564009 H 14.62710069 20.54125961 -16.30709900 O 14.77221230 15.61064901 -20.36143137 C 14.78377294 19.52540286 -16.72833326 H 14.84603450 17.41603422 -19.36665154 H 14.90796565 16.94331167 -16.90554511 C 15.31202132 16.44936209 -19.65040726 N 15.43530462 18.66821507 -15.84401810 H 15.57747343 20.22757880 -14.44695156 H 15.60699502 16.66081530 -15.26726317 C 15.70320365 17.22232517 -16.20352185 C 15.80982775 19.14941497 -14.58289903 O 16.34304372 18.46428263 -13.71914303 N 16.60092345 16.30661627 -19.09022702 H 16.82592487 14.42185945 -19.96323744 H 16.60281806 18.28006095 -18.43943042 N 16.98334959 16.97138647 -16.79309980 C 17.36576968 15.16350708 -19.34725136 C 17.13866988 17.35034585 -18.19549710 H 17.81775963 16.87534532 -14.89418450 C 18.14205412 17.12014781 -15.91181458 H 18.20186088 17.48115222 -18.41908065 O 18.51562930 15.01862978 -18.93550157 O 18.19294278 14.40475746 -15.21534134 H 18.58221070 18.12982084 -15.93195010 C 19.09392416 14.83922587 -15.92043903 N 19.21059690 16.18711651 -16.28455588 H 19.91091783 14.21415689 -16.33736888 C 20.25650816 16.58822058 -17.11728839 O 20.40481257 17.73339358 -17.53526675 H 20.94687517 15.75605627 -17.35957896 40 Lattice="43.802042760000006 0.0 0.0 0.0 43.802042760000006 0.0 0.0 0.0 43.802042760000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-581.26341547 molecule_idx=2514 crystal_idx=2178 pbc="F F F" H 20.21976096 18.37078311 19.72872509 N 19.11346658 16.87814418 20.64391635 N 20.03260297 17.88390320 20.60134184 N 19.10335943 16.46522764 21.88007051 H 20.14420967 22.16386260 22.92728582 H 20.56834524 20.75617590 21.37484565 H 21.46976929 19.28213716 23.28174146 C 20.56455750 18.05771813 21.83964469 N 19.98606179 17.17454765 22.65133885 H 21.01669474 23.65503495 22.55085406 N 20.59634434 23.42232916 26.78233645 N 20.03931748 24.50991271 26.33021788 N 21.04423624 22.62949950 25.75712402 H 19.75416481 25.17876111 24.39152820 N 20.12446345 24.43073791 24.97324455 C 20.74012121 23.27015720 24.63076910 C 20.99452875 22.79392917 23.23600830 C 21.61552492 19.05000929 22.21895225 C 21.57516259 20.31432265 21.34845609 H 21.55720663 22.90919588 20.56709503 H 21.78292826 20.04859667 20.30271702 H 22.60417780 18.57214644 22.12763135 C 22.30940825 21.99580406 23.15217103 C 22.56240678 21.42422073 21.74987216 H 22.28951964 21.18637896 23.89280751 C 22.57068224 22.49141704 20.63674710 H 22.77243874 21.98975817 19.67991412 N 22.31084352 26.20984665 18.62361382 N 22.10013685 25.21823483 19.54586127 N 23.58031034 26.35220859 18.36571050 H 23.14633286 22.63955408 23.44680354 C 23.30281553 24.73968153 19.86135660 N 24.21947066 25.43128747 19.14008821 C 23.57715291 23.63990545 20.83483266 H 25.23285417 25.34427338 19.10458284 H 23.50142156 24.04542196 21.85564537 N 24.00648676 20.80743423 21.71353977 O 24.26298791 20.07118602 20.75041930 H 24.60958385 23.28025767 20.71775147 O 24.81032325 21.12817727 22.59461844 30 Lattice="40.23899208 0.0 0.0 0.0 40.23899208 0.0 0.0 0.0 40.23899208" Properties=species:S:1:pos:R:3 dft_energy_ryd=-333.47268201 molecule_idx=2515 crystal_idx=2179 pbc="F F F" H 17.78481667 23.31825023 -19.47104013 H 17.94707909 24.81248622 -17.50566522 H 18.10631411 17.77292077 -24.28730628 N 18.15045459 21.40197450 -21.05425465 N 18.39613756 19.48365147 -22.54049742 H 18.56444233 22.35532443 -17.12541808 N 18.62620533 22.81839204 -19.19732020 C 18.66160462 20.23224775 -21.45393296 C 18.83208671 21.65580489 -19.88507034 N 18.93842033 17.58152661 -23.74028205 C 18.98969743 24.46876425 -17.42260352 C 19.11363635 23.00351187 -17.83300359 C 19.13868133 18.36449061 -22.63077261 H 19.30406603 24.60076274 -16.37835404 H 19.29618054 16.63369023 -23.71413337 N 19.61773815 19.81987192 -20.51465755 H 19.61436380 25.10536722 -18.06391473 N 19.73432532 20.73005414 -19.48334849 N 20.09945376 17.91257590 -21.76667692 H 20.16312932 22.67879094 -17.80840022 C 20.32270398 18.66499432 -20.68859267 N 21.21479766 18.33328996 -19.72248554 H 21.35691745 19.05272078 -19.01526479 H 21.80890995 16.52659688 -20.54690944 C 22.24443091 17.31206775 -19.91733441 H 22.47225612 16.87669530 -18.93396565 H 23.27134461 18.27337200 -21.57007079 C 23.50797090 17.88328731 -20.57085905 H 23.92476472 18.70224937 -19.96727319 H 24.27757923 17.10477642 -20.67110112 23 Lattice="39.947085359999996 0.0 0.0 0.0 39.947085359999996 0.0 0.0 0.0 39.947085359999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-620.49257005 molecule_idx=2516 crystal_idx=2180 pbc="F F F" O 17.02072535 16.64501139 -16.54139934 N 17.82286866 17.50608183 -16.17299563 O 18.01466297 17.95481282 -15.04867177 H 18.34583011 17.73510565 -18.17171330 N 18.63758125 18.01094924 -17.22766109 N 19.17418836 19.20679640 -22.44198456 O 19.25365260 19.49709421 -23.77213729 O 18.96569286 18.53275534 -19.87491955 C 19.47430180 19.09759588 -17.12955602 N 19.95938550 19.65577427 -16.02585907 N 19.72450437 19.52269047 -19.64466278 C 19.96252574 20.10809934 -21.84552674 C 20.01280641 19.80081717 -18.26491561 N 20.09381458 20.59542207 -24.05755592 N 20.25635731 20.32052312 -20.51681575 C 20.53038420 20.96376084 -22.86772428 O 20.78041212 20.69106559 -16.50106238 N 20.80856959 20.76955737 -17.86045915 N 21.36597386 22.01847254 -22.56277908 H 21.66474302 22.14614428 -21.59503693 O 22.06808967 22.41750490 -24.67917079 N 22.24326078 22.65475001 -23.49011841 O 23.07115287 23.40069909 -22.95875839 28 Lattice="32.90205744 0.0 0.0 0.0 32.90205744 0.0 0.0 0.0 32.90205744" Properties=species:S:1:pos:R:3 dft_energy_ryd=-277.10125453 molecule_idx=2517 crystal_idx=2181 pbc="F F F" H 12.60620810 13.98563631 -15.51225470 H 12.60439449 15.69016850 -13.92722327 C 13.31925390 14.78776614 -15.71101465 C 13.32241163 15.82698289 -14.73830021 O 14.14489163 17.62379391 -17.68383040 H 14.25455080 13.53952546 -17.16990144 C 14.21926052 14.54904064 -16.74989585 C 14.23142496 16.87141107 -14.56466062 H 14.26330216 17.35284107 -13.58283839 C 14.78979633 16.90703259 -16.92959330 C 15.15490565 15.48782271 -17.24163332 C 15.16722320 17.30061413 -15.53345333 C 16.40995452 17.89026105 -15.26134199 C 16.39744499 15.16768776 -17.80629695 H 16.62130081 14.11208016 -17.99269055 H 16.63937754 18.15984855 -14.22551921 O 17.03948011 18.37890278 -18.51453344 C 17.23131509 17.55181039 -17.63301824 C 17.45565184 17.91472038 -16.19557666 C 17.44897929 16.09123202 -17.89441421 C 18.82234224 18.10173694 -15.88567613 C 18.81369409 15.75333922 -18.04417450 H 19.06322474 18.64344908 -14.96647009 H 19.04389724 14.78668004 -18.50152071 C 19.88614057 17.56729954 -16.61320768 C 19.88298771 16.51499461 -17.57221326 H 20.88052311 17.88081326 -16.29045873 H 20.87475802 16.15120393 -17.84698339 16 Lattice="23.213358 0.0 0.0 0.0 23.213358 0.0 0.0 0.0 23.213358" Properties=species:S:1:pos:R:3 dft_energy_ryd=-271.08535451 molecule_idx=2518 crystal_idx=2182 pbc="F F F" S 9.34738685 13.49803030 -12.12324538 H 9.97626160 13.97351489 -9.47656360 H 10.35709845 10.77632147 -13.00287107 C 10.50042631 12.87396235 -11.08279849 N 10.65494711 13.29824980 -9.81094719 C 11.28848826 11.35282849 -12.90290357 H 11.25331623 12.18402377 -13.61273770 N 11.39121079 11.86896885 -11.51414289 H 11.30204772 12.80409336 -9.17364619 C 12.25997751 11.06663438 -10.76366811 H 12.36139707 9.57935831 -13.63489999 C 12.54240275 10.47635015 -13.02933175 S 12.64803342 11.11167257 -9.13727892 N 12.78896138 10.14251437 -11.62523829 H 13.38996801 11.03830295 -13.45876023 H 13.59673753 9.61383492 -11.30962757 27 Lattice="34.10593452 0.0 0.0 0.0 34.10593452 0.0 0.0 0.0 34.10593452" Properties=species:S:1:pos:R:3 dft_energy_ryd=-164.63397864 molecule_idx=2519 crystal_idx=2183 pbc="F F F" H 13.52911093 16.30461532 -16.94954058 H 14.13261091 14.94367372 -15.96995928 H 14.14572575 16.96222575 -19.11955892 H 14.21063985 14.88448470 -17.75337845 C 14.31376090 15.53828664 -16.87373522 C 15.13544051 17.38151168 -18.96536746 H 15.37618349 18.69085788 -20.74186775 C 15.68365330 16.18636164 -16.84507508 C 15.78719485 18.29096590 -19.81656138 C 15.99065088 17.08257940 -17.88080664 H 16.11370582 15.06351013 -15.11258821 C 16.53063228 15.81550952 -15.78815958 C 17.05431711 18.60285753 -19.28866592 C 17.23693388 17.87951626 -18.08976585 H 17.77530012 19.28540920 -19.72914917 C 17.81914899 16.25294289 -15.44730048 H 17.97045300 14.68124463 -13.94827812 H 18.27378212 16.31993171 -13.33291440 C 18.37910389 17.94970653 -17.27373722 C 18.42665315 15.64887623 -14.19385310 C 18.60814344 17.21362495 -16.10208251 H 19.11075891 19.94796343 -17.65674033 C 19.47333364 18.90908365 -17.69673716 H 19.50996986 15.50627175 -14.30786180 H 19.57012384 17.40975172 -15.62010214 H 19.77708263 18.71636141 -18.73552097 H 20.35590309 18.82219288 -17.05100947 25 Lattice="34.15287456 0.0 0.0 0.0 34.15287456 0.0 0.0 0.0 34.15287456" Properties=species:S:1:pos:R:3 dft_energy_ryd=-360.41044454 molecule_idx=2520 crystal_idx=2184 pbc="F F F" H 14.06619036 17.53902467 -13.04051994 O 14.46734431 17.14180615 -13.84398833 H 14.62906107 18.28582173 -17.00331723 H 15.24269961 15.62672279 -17.83276209 C 15.54954103 17.93783478 -14.16237802 C 15.58205893 17.76975532 -16.85045957 C 15.91127081 16.29456687 -17.27906013 O 15.87531314 18.91110622 -13.49007855 H 16.31531876 15.12346699 -15.24577773 C 16.20482902 17.48762279 -15.41234816 C 16.52112762 16.00569338 -15.85922164 C 16.99418657 18.24673241 -17.35094426 H 17.23419069 16.69141066 -19.94030444 H 17.18941918 19.13828072 -17.95502683 C 17.32932810 16.76962445 -17.78980039 C 17.60712103 17.96006431 -15.92950151 C 17.93729340 16.47993120 -16.36239747 C 17.88540394 16.36106670 -19.11537373 H 18.02903511 15.27142090 -19.18982454 H 18.26802106 18.62939025 -15.37129708 H 18.88397016 15.96352905 -16.17313567 O 19.24130164 16.06949607 -21.31586519 O 19.18291375 17.02695025 -19.23364738 N 19.82922669 16.78627107 -20.51826381 O 20.89789684 17.35647300 -20.60876907 24 Lattice="30.85442388 0.0 0.0 0.0 30.85442388 0.0 0.0 0.0 30.85442388" Properties=species:S:1:pos:R:3 dft_energy_ryd=-396.47751721 molecule_idx=2521 crystal_idx=2185 pbc="F F F" O 11.39316956 13.17205688 -18.22584573 S 11.56649679 14.27564885 -17.12964632 O 12.69432626 16.25088333 -15.16804891 C 13.23970816 14.27108684 -17.12641631 S 13.71715683 13.07874683 -18.31210654 C 13.88500178 16.00447587 -15.41848669 C 14.24424958 14.99463274 -16.42413629 H 14.71079173 17.04460174 -13.74439409 C 15.03744519 16.73543798 -14.74745800 H 15.20427554 17.66095802 -15.32755296 H 15.41358205 14.05552050 -14.03570081 C 15.55936800 14.69612321 -16.73121279 S 15.80240899 13.47417629 -17.91468815 H 15.94424988 15.11069981 -12.70090824 C 16.20151955 14.74691673 -13.70591170 C 16.35616695 15.93231072 -14.67453571 C 16.71729141 15.40810945 -16.08960280 H 16.99715735 16.25926401 -16.73567794 H 17.14534373 14.18666217 -13.63824243 H 17.24872328 17.22625902 -13.17211207 C 17.48158450 16.85086808 -14.17914262 H 17.61244340 17.71528032 -14.84686479 H 17.59812597 14.75025913 -16.03053260 H 18.43474321 16.30435115 -14.12610537 19 Lattice="28.1245986 0.0 0.0 0.0 28.1245986 0.0 0.0 0.0 28.1245986" Properties=species:S:1:pos:R:3 dft_energy_ryd=-259.25622185 molecule_idx=2522 crystal_idx=2186 pbc="F F F" H 11.19067364 15.00769785 -11.75253746 H 11.52300098 13.27072120 -11.93261258 C 11.99051695 14.26506823 -11.87394197 H 12.18181178 14.52409789 -14.02438290 H 12.61765027 14.29275407 -10.97064873 C 12.82020612 14.55719237 -13.12845726 H 13.26170818 15.56281259 -13.07028783 H 13.55702155 12.51510029 -13.36840791 C 13.95193896 13.53629146 -13.28996312 O 13.85120174 12.09143913 -15.87758888 H 14.64237383 13.59420329 -12.43572597 C 14.60766300 13.03274672 -15.68531347 N 14.74406157 13.77881171 -14.49925533 N 15.52183152 13.57905065 -16.60513267 H 15.62831711 13.20657805 -17.54579028 C 15.69349424 14.78912463 -14.62661214 O 16.01896118 15.60422179 -13.77666792 C 16.24601649 14.64520574 -16.07620913 O 17.11197666 15.30730810 -16.62089018 25 Lattice="24.73920036 0.0 0.0 0.0 24.73920036 0.0 0.0 0.0 24.73920036" Properties=species:S:1:pos:R:3 dft_energy_ryd=-337.4806426 molecule_idx=2523 crystal_idx=2187 pbc="F F F" O 10.00267311 11.02607679 -14.09642582 O 10.16583765 10.96738583 -10.47427531 H 10.19048343 12.80303908 -12.26390104 C 11.05312737 11.35103053 -13.55438383 C 11.13294442 12.24625204 -12.31183449 C 11.16706187 11.32841038 -11.08294139 H 11.42510173 14.73835623 -13.55740068 H 11.53240379 14.72557947 -11.08052927 H 12.25373857 13.51356667 -14.54785943 H 12.25178071 10.30180264 -14.86715617 N 12.28879941 10.90010969 -14.03909094 C 12.30785424 14.08599599 -13.61206491 C 12.36643213 13.18549466 -12.36642898 C 12.42499982 14.08598881 -11.12078105 N 12.44405608 10.90013979 -10.69380436 H 12.48108617 10.30180201 -9.86568616 H 12.47912879 13.51356117 -10.18498640 H 13.20044632 14.72558790 -13.65231130 H 13.30774346 14.73835406 -11.17544829 C 13.56575218 11.32843517 -13.64989382 C 13.59992693 12.24625661 -12.42104339 C 13.67974914 11.35102251 -11.17847303 H 14.54239451 12.80304013 -12.46895733 O 14.56706362 10.96736183 -14.25861562 O 14.73015794 11.02609323 -10.63645024 20 Lattice="30.26807028 0.0 0.0 0.0 30.26807028 0.0 0.0 0.0 30.26807028" Properties=species:S:1:pos:R:3 dft_energy_ryd=-432.05150869 molecule_idx=2524 crystal_idx=2188 pbc="T T T" O 12.15853838 12.62359521 15.41585551 H 12.83509909 14.57928051 16.68990497 N 13.17659718 12.76879520 14.72097028 O 13.52883107 12.01192603 13.80146603 C 13.71078610 14.77856182 16.07511934 O 13.53768432 16.22935201 18.42341375 C 14.04171722 13.93502803 15.01206632 N 14.09264403 16.77097305 17.45373887 O 14.30087516 17.98298102 17.32213214 C 14.50912034 15.88073480 16.33928259 C 15.16597278 14.16153636 14.22636029 H 15.39508590 13.48127564 13.40890744 C 15.67966029 16.15302612 15.58001012 C 15.99138339 15.25731976 14.50280059 O 16.46565395 17.18361777 15.88971460 H 17.23855126 17.15468652 15.23330906 C 17.19670417 15.53386404 13.70551303 O 17.39872225 14.68890156 12.66343490 O 17.98178517 16.47159271 13.94863327 H 18.22232232 14.98068625 12.21510126 16 Lattice="22.75046676 0.0 0.0 0.0 22.75046676 0.0 0.0 0.0 22.75046676" Properties=species:S:1:pos:R:3 dft_energy_ryd=-270.84586249 molecule_idx=2525 crystal_idx=2188 pbc="F F F" H 8.76629956 11.44741798 -11.42507509 C 9.84055300 11.56821751 -11.62218410 H 9.98535479 12.03687924 -12.60778695 H 9.97634985 13.30016000 -10.30822415 C 10.52042460 12.36980351 -10.52177018 S 10.52376864 9.85029769 -11.70492428 H 10.61949317 11.77784453 -9.59862668 O 10.64034277 9.37101152 -10.27832052 O 12.09517868 13.38513727 -12.46378007 H 12.12945095 10.94820575 -13.15064378 S 12.21690269 12.90042740 -11.03945403 C 12.22337752 10.36998273 -12.21872399 H 12.76280317 9.43310331 -12.41789344 H 12.79233110 10.71942563 -10.13995744 C 12.90932776 11.18500072 -11.13076445 H 13.97779518 11.31683870 -11.35162430 18 Lattice="27.828511199999998 0.0 0.0 0.0 27.828511199999998 0.0 0.0 0.0 27.828511199999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-448.42021013 molecule_idx=2526 crystal_idx=2189 pbc="F F F" S 12.46384128 13.34183921 -12.53044651 C 13.15710340 12.35573714 -13.80684034 S 13.15538740 14.37537486 -15.73135949 S 13.55019525 10.68640258 -13.44243843 H 12.74573796 16.17440972 -13.41255818 C 13.41836999 12.76392543 -15.08927935 C 13.74520564 14.62309443 -12.28676838 H 13.50678428 15.05288666 -11.30329685 C 13.76483760 15.76066559 -13.30944124 C 14.29699995 15.36568001 -14.69220941 H 14.46504234 16.28044532 -15.28310061 C 14.09788880 10.19357089 -15.04116219 S 14.09618716 11.55287130 -16.15855312 H 14.72951640 14.13909972 -12.22296807 H 15.25475472 14.83368621 -14.60552696 O 14.66182439 16.73960695 -12.72914845 H 14.71141888 17.49994003 -13.33832107 S 14.59201875 8.67387820 -15.42969570 12 Lattice="18.45870768 0.0 0.0 0.0 18.45870768 0.0 0.0 0.0 18.45870768" Properties=species:S:1:pos:R:3 dft_energy_ryd=-112.3758248 molecule_idx=2527 crystal_idx=2190 pbc="F F F" O 7.51073504 9.23036445 -8.97145982 H 8.64454530 8.34214876 -11.36198072 H 8.66237942 10.11843346 -11.37026580 C 8.72854802 9.22975872 -8.73197038 H 8.90144177 8.34722653 -6.79021954 H 8.90420328 10.11978381 -6.79358376 C 9.26004408 9.22517833 -11.13828783 C 9.28361368 9.23191256 -7.31610243 N 9.66071537 9.22646348 -9.73525502 H 10.15957910 9.21342850 -11.76391128 H 10.38164018 9.23027269 -7.27457641 H 10.64521950 9.22769342 -9.49505162 15 Lattice="23.50637604 0.0 0.0 0.0 23.50637604 0.0 0.0 0.0 23.50637604" Properties=species:S:1:pos:R:3 dft_energy_ryd=-281.28544999 molecule_idx=2528 crystal_idx=2191 pbc="F F F" O 9.59499409 11.63672017 -12.84123825 H 9.85250543 9.54940588 -12.73046718 H 9.93530219 13.69024017 -12.65965683 C 10.30037735 10.50594833 -12.49040049 C 10.34743714 12.70802304 -12.45863167 C 11.48265596 10.83121360 -11.88588928 C 11.51547157 12.28640028 -11.86598033 O 12.17330545 8.57747370 -11.64079019 O 12.31478820 14.48968307 -11.58378290 C 12.42416937 9.75869907 -11.42343342 C 12.55051319 13.16865004 -11.33449337 H 13.06151858 14.98720396 -11.18620149 O 13.54033954 10.13251140 -10.76119055 O 13.55808054 12.79889998 -10.71319760 H 13.60116040 11.13154636 -10.67726534 15 Lattice="26.07400152 0.0 0.0 0.0 26.07400152 0.0 0.0 0.0 26.07400152" Properties=species:S:1:pos:R:3 dft_energy_ryd=-405.38087014 molecule_idx=2529 crystal_idx=2192 pbc="F F F" O 11.25973229 10.95288739 -10.43599479 O 11.55962522 16.14981577 -14.73022535 N 11.93483952 15.00581500 -14.52722382 O 11.70527394 13.97312196 -15.12972719 N 12.20058273 11.11677105 -11.20807330 N 12.25910678 12.38711296 -11.81536805 N 12.76057906 14.86480239 -13.25472046 O 13.07492648 10.24113618 -11.46016465 H 13.29585635 15.73666645 -13.17278900 C 13.28087565 12.55904011 -12.62504657 N 13.55039694 13.76493349 -13.26732568 N 14.32349262 11.78917340 -13.07156609 H 14.46061474 10.81751389 -12.78867007 N 14.68288249 13.65557957 -14.07215676 N 15.13960465 12.47401995 -13.92933770 16 Lattice="24.492434399999997 0.0 0.0 0.0 24.492434399999997 0.0 0.0 0.0 24.492434399999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-266.73423024 molecule_idx=2530 crystal_idx=2193 pbc="F F F" H 9.23546897 11.63595250 -10.35483117 N 9.54981386 10.53083579 -12.03968302 C 9.91997974 11.45738977 -11.19208883 S 10.40112249 10.08530425 -13.37937771 C 11.13877406 12.29911589 -11.19604928 O 11.35381350 13.14094612 -10.29100245 C 11.80138227 11.10456196 -13.34486347 C 12.01028722 12.04134294 -12.31863061 N 12.82797785 11.11482762 -14.25677542 N 13.22645240 12.63377125 -12.62777495 H 13.54902433 14.66906551 -12.13770820 C 13.65814213 12.04772834 -13.78697409 H 13.71181438 13.51679024 -10.79349265 C 13.91614244 13.67346543 -11.85681784 H 14.59756481 12.33433279 -14.25262983 H 14.99086143 13.60319147 -12.05992248 32 Lattice="39.38020632 0.0 0.0 0.0 39.38020632 0.0 0.0 0.0 39.38020632" Properties=species:S:1:pos:R:3 dft_energy_ryd=-504.41397934 molecule_idx=2531 crystal_idx=2194 pbc="F F F" H 16.99607721 21.42253751 -18.32365700 O 17.24903881 21.02953905 -16.50564487 H 17.65611237 17.99135581 -22.76109656 O 17.61121287 21.09456788 -19.04586109 H 17.78684599 19.74205123 -14.32045230 O 17.90850080 18.38576951 -20.93774799 C 18.25566194 20.37650756 -16.86900424 O 18.26925592 18.32305271 -23.48207110 C 18.51770078 20.38499213 -18.36847527 C 18.86153141 19.62276258 -14.50542139 C 18.91198153 19.03722417 -21.30396446 C 19.13389174 19.65168213 -15.98126203 C 19.18265153 19.02984902 -22.79864378 H 19.21517432 18.68492923 -14.06030481 H 19.37790756 20.45016902 -13.99413264 C 19.57619408 19.75163051 -18.95854653 C 19.80633835 19.75147182 -20.41726813 H 19.98808253 20.45952831 -25.37918982 H 20.15497761 18.69454754 -25.31956908 C 20.24128114 19.65574578 -23.39585472 C 20.19589115 19.02948011 -16.57641543 C 20.50844736 19.63163516 -24.87270516 C 20.47041702 19.03908776 -18.07044077 C 20.86281936 20.38670841 -21.00910820 O 21.10904307 18.32403647 -15.89135436 C 21.12089773 20.38022945 -22.50927908 O 21.47636292 18.39023325 -18.43480464 H 21.58210278 19.75392271 -25.06151332 O 21.76966862 21.09719446 -20.33336741 H 21.72517018 17.99503111 -16.61101238 O 22.12571108 21.03531398 -22.87446420 H 22.38253350 21.42669674 -21.05685028 14 Lattice="23.43541032 0.0 0.0 0.0 23.43541032 0.0 0.0 0.0 23.43541032" Properties=species:S:1:pos:R:3 dft_energy_ryd=-210.33659839 molecule_idx=2532 crystal_idx=2195 pbc="F F F" H 9.42036626 11.19588930 -10.53278236 H 9.76171557 9.42233246 -12.24440265 C 10.31006113 11.21222754 -11.16169745 C 10.50334072 10.21153437 -12.12298614 H 11.11243915 13.00038826 -10.24045822 C 11.25178335 12.22578670 -10.99052224 C 11.64971163 10.22654697 -12.92850656 H 11.80329157 9.44615026 -13.67349734 C 12.41228861 12.24228039 -11.80145569 O 12.64538378 14.72936741 -9.69529957 C 12.59870110 11.23402869 -12.77348962 N 13.42203126 13.20401831 -11.70480904 H 13.49717630 11.26576845 -13.38918673 S 13.63122956 14.40320094 -10.76042642 18 Lattice="28.76752368 0.0 0.0 0.0 28.76752368 0.0 0.0 0.0 28.76752368" Properties=species:S:1:pos:R:3 dft_energy_ryd=-187.23831026 molecule_idx=2533 crystal_idx=2196 pbc="F F F" H 11.62307314 12.17706681 -16.18507034 N 11.71945288 11.99175501 -15.17846564 H 12.11422125 13.60044767 -13.95958063 H 12.24121408 11.10876087 -15.12596839 N 12.55485209 12.99559280 -14.64272825 H 13.22548865 14.82342508 -12.85494396 C 13.82763130 13.21724196 -15.11464542 C 14.16024117 15.06974514 -13.35985963 O 14.29924676 12.51043621 -16.02360863 H 14.57940517 16.67403570 -11.97995999 C 14.59758633 14.34660429 -14.48452582 C 14.92905536 16.12058714 -12.85142267 C 15.82712962 14.68543886 -15.07487079 C 16.14549013 16.45780423 -13.45526795 H 16.15527233 14.10908837 -15.93897122 H 16.73938669 17.28296387 -13.06186480 C 16.59651896 15.73209830 -14.56402730 H 17.55040161 15.98257516 -15.02988613 20 Lattice="29.01555972 0.0 0.0 0.0 29.01555972 0.0 0.0 0.0 29.01555972" Properties=species:S:1:pos:R:3 dft_energy_ryd=-462.07051431 molecule_idx=2534 crystal_idx=2197 pbc="F F F" O 11.52641885 16.71615630 -16.20423539 H 11.64917019 15.29535281 -13.76106696 O 12.48232569 13.81876152 -11.52360656 C 12.63842438 15.04589666 -14.12546063 N 12.70148405 16.32513129 -16.33044449 C 13.21893137 15.48333420 -15.31337904 O 13.47392764 16.60193675 -17.28117727 N 13.59806966 13.97864057 -12.04854788 C 13.59631843 14.29799461 -13.44963657 N 14.52522424 15.00008782 -15.37165690 O 14.70045971 13.95341984 -11.47224964 N 14.74582915 14.24512691 -14.24024842 O 15.59717097 11.93450480 -12.96563577 H 15.64910243 15.52670034 -17.10228264 C 15.65410262 14.99658499 -16.16000941 C 16.01954767 13.72484671 -14.33153182 N 16.46826163 12.61482388 -13.53731686 C 16.59879839 14.21473603 -15.51147818 H 17.59390732 13.96127839 -15.85478593 O 17.69271941 12.39487935 -13.54544354 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2535 crystal_idx=2198 pbc="F F F" H 4.30404355 4.70502547 -5.24633649 O 5.08566819 5.28513573 -5.26300684 H 5.61028826 5.00983880 -4.49065668 34 Lattice="42.26090652 0.0 0.0 0.0 42.26090652 0.0 0.0 0.0 42.26090652" Properties=species:S:1:pos:R:3 dft_energy_ryd=-372.07219857 molecule_idx=2536 crystal_idx=2198 pbc="F F F" H 18.02031809 24.33560140 -25.66849381 H 18.11129523 23.83379067 -23.21380872 C 18.82605250 23.72372181 -25.26270104 C 18.86916572 23.44878115 -23.89532135 O 19.05912447 22.83592042 -21.11499905 H 19.78195375 23.42637407 -27.18023746 C 19.81578677 23.21198868 -26.11176756 C 19.87945268 22.37276133 -21.90448680 C 19.90162963 22.65288671 -23.36840754 H 19.80697627 21.00036539 -19.81120420 H 20.35008289 19.06097397 -18.40453032 H 20.43878321 17.94105584 -19.79644362 C 20.84937459 22.42413048 -25.58969332 O 20.87989389 21.50620304 -21.52372895 C 20.89358229 22.14109707 -24.22295008 C 20.85589832 21.10543869 -20.11496226 C 21.01127958 18.64405602 -19.18005063 H 21.18702477 22.09741624 -18.21819064 H 21.62051598 22.02741904 -26.24996812 H 21.52680942 23.13125763 -19.62659570 H 21.69213863 21.52533269 -23.81261221 C 21.61800387 22.11391478 -19.22919789 C 21.64541821 19.78226722 -20.01073042 O 21.92612364 17.37467313 -17.24644181 H 21.90498062 19.43907570 -21.02442265 H 22.61874034 17.68134621 -16.61919120 C 22.22854119 18.01853703 -18.47840145 H 22.74886853 17.31703168 -19.16093236 N 22.86690477 20.13550947 -19.25345664 C 23.06697487 21.58273113 -19.17774493 C 23.12876628 19.24738061 -18.24745329 H 23.59795911 21.81586487 -18.24609809 H 23.66137956 21.93641901 -20.03355271 O 23.89189277 19.39036928 -17.28291560 19 Lattice="27.310953599999998 0.0 0.0 0.0 27.310953599999998 0.0 0.0 0.0 27.310953599999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-339.7948651 molecule_idx=2537 crystal_idx=2199 pbc="F F F" H 11.55876371 15.03116187 -16.45778272 H 11.78670773 15.15832965 -14.67937576 N 11.84532950 12.45940157 -16.40976700 O 12.23548160 11.18181766 -16.00857153 C 12.21035976 14.77050329 -15.61624689 C 12.38221089 13.29034397 -15.53734994 N 13.01723653 11.22902926 -14.87799226 C 13.11813470 12.51488047 -14.57405791 H 13.18752386 15.25954555 -15.73724366 C 13.87362867 12.96408024 -13.41843640 N 13.97020612 14.28014432 -13.14904327 O 14.63705739 16.59014355 -11.97352951 C 14.57439459 12.17028624 -12.45263151 H 14.66162824 11.09000442 -12.43125870 N 14.71667544 14.31064949 -12.03433679 N 15.06741893 15.59325249 -11.42075678 C 15.11157963 13.07276147 -11.56695417 H 15.71473735 12.97670310 -10.67375485 O 15.76265854 15.48869460 -10.41264362 41 Lattice="30.72498156 0.0 0.0 0.0 30.72498156 0.0 0.0 0.0 30.72498156" Properties=species:S:1:pos:R:3 dft_energy_ryd=-181.44033226 molecule_idx=2538 crystal_idx=2200 pbc="F F F" H 12.43349070 15.46917729 -16.47313024 H 12.52870668 16.31229224 -14.60824950 H 12.72643775 13.88953002 -14.75096775 H 12.91821913 14.36978486 -17.76626877 H 13.11885460 12.64669940 -15.94404788 H 13.19525861 17.70082607 -13.74038007 C 13.29671247 15.11095614 -17.04597017 C 13.40248664 16.97415104 -14.54048574 H 13.47438383 14.72116145 -13.03052080 H 13.48356409 17.52923116 -15.48310387 C 13.55993931 13.40441033 -15.27855786 H 13.69385305 15.95590122 -17.61882707 H 14.06673013 16.10063423 -12.09776594 H 14.17610119 12.87648020 -14.54049037 C 14.33587184 15.38445509 -12.88945324 C 14.34141575 14.42617288 -16.13040519 C 14.67115344 16.17625940 -14.17581656 H 14.97903952 13.83430800 -16.80149104 H 15.09260122 17.11803793 -16.58593218 H 15.16857362 14.77947011 -12.51465075 C 15.35220754 15.36995287 -15.35711318 H 15.41766825 16.92549787 -13.87414169 H 15.59165519 15.25987038 -18.26193784 H 15.92003019 13.68807120 -14.16102125 C 15.92513854 16.42502312 -16.39044421 C 16.35122103 15.88270749 -17.77600960 C 16.47632150 14.44667664 -14.72893864 H 16.55289623 16.73708246 -18.44019302 H 16.80410989 13.19631217 -16.54201157 H 16.94869796 17.68725854 -14.87001145 H 16.96531588 15.83227151 -13.04453606 C 17.09355149 17.29728337 -15.88506595 H 17.21801632 18.15959172 -16.55748419 H 17.27602696 15.29786194 -17.71805765 C 17.36170602 13.66218800 -15.72027776 C 17.44088834 15.10062063 -13.70670297 H 17.86941005 14.30985298 -13.07249555 H 17.88343077 12.85973279 -15.17694653 H 18.03758702 16.73578588 -15.90180812 H 18.13700660 14.30818662 -16.15501106 H 18.27762048 15.60213255 -14.20717657 16 Lattice="22.65621624 0.0 0.0 0.0 22.65621624 0.0 0.0 0.0 22.65621624" Properties=species:S:1:pos:R:3 dft_energy_ryd=-161.10951537 molecule_idx=2539 crystal_idx=2201 pbc="F F F" H 8.97715739 10.57424330 -11.59860142 H 9.92199944 11.16095059 -9.26980108 C 10.05613369 10.58199521 -11.39287360 H 10.08734053 12.51535503 -10.40077680 H 10.33223332 9.53650600 -11.17275719 O 10.42163363 10.54327994 -13.77654112 C 10.41591576 11.48093050 -10.19543084 C 10.78840623 10.95816230 -12.67991284 H 11.63076544 12.89898714 -12.45346979 C 11.92004594 11.53149134 -9.96149845 C 12.00408818 11.86018005 -12.50753623 O 12.41651838 11.55418147 -8.83803798 H 12.63007545 11.78549874 -13.40579206 C 12.78402390 11.52732460 -11.22211308 H 13.21810384 10.51521661 -11.29592131 H 13.62966691 12.20980517 -11.06304432 34 Lattice="38.74897656 0.0 0.0 0.0 38.74897656 0.0 0.0 0.0 38.74897656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-498.3890706 molecule_idx=2540 crystal_idx=2202 pbc="F F F" H 16.70746223 20.66665787 -17.26031100 H 17.05659030 19.91643800 -18.82455582 H 17.29945489 21.66935491 -18.59557739 C 17.39694586 20.68225346 -18.11847410 H 17.50766270 17.85485199 -17.78291313 H 17.84740688 18.32832379 -20.00035703 H 18.13764656 20.83601823 -20.46745451 H 18.40783006 21.53631438 -15.76888059 S 18.40836550 19.55883961 -22.39250593 C 18.58805533 17.94117459 -17.97193336 C 18.82126004 20.45714869 -17.60914157 C 18.81806472 18.20016239 -19.49784314 H 18.97572363 18.82934208 -16.00871464 H 19.03690697 16.97923177 -17.68729117 C 19.04071432 20.37923927 -20.89012262 H 19.05249506 22.55168536 -17.07872260 C 19.13410937 21.56676984 -16.59470953 C 19.18060712 19.03250223 -17.07010011 H 19.26064155 17.31153021 -19.96303395 C 19.69362621 19.44498084 -19.84640082 H 19.73738156 21.17899175 -21.17105882 S 19.64257302 17.68844025 -24.34192468 C 19.77374335 18.54276488 -22.81420234 C 20.05270981 20.25622951 -18.58358992 H 20.13993937 21.48277615 -16.16521356 H 20.62911831 21.15596953 -18.84773491 C 20.64718582 19.28783249 -17.50754920 C 20.91087385 18.30637492 -22.09018636 C 21.17765473 16.83714909 -24.28981378 H 21.21055706 18.41804486 -17.87006490 H 21.24290209 19.81524358 -16.75609573 S 21.36132299 18.94565672 -20.52108271 S 21.72307121 15.82915578 -25.47282263 S 22.05515659 17.18831002 -22.81537634 30 Lattice="31.7138976 0.0 0.0 0.0 31.7138976 0.0 0.0 0.0 31.7138976" Properties=species:S:1:pos:R:3 dft_energy_ryd=-267.73451958 molecule_idx=2541 crystal_idx=2203 pbc="F F F" H 12.79052368 13.16382135 -17.87376931 H 12.89887371 16.73982539 -14.86825913 H 13.07608345 13.57061683 -16.15263826 C 13.54671092 13.47227589 -17.13928256 H 13.62849794 17.54003300 -16.28494262 C 13.80377220 17.23982228 -15.24546934 H 13.96838877 18.14563554 -14.64289461 S 14.18926269 15.08763618 -17.69863344 H 14.34349653 12.71762798 -17.10376610 H 14.69755976 16.54899516 -12.98686837 H 14.79418201 14.85350854 -13.49667010 C 15.00736466 16.31740528 -15.11629922 C 15.21547048 15.85556074 -13.66492691 C 15.27442015 15.43840781 -16.34730089 C 16.16236184 16.63325391 -16.05885500 H 16.27155242 15.83724290 -13.37647998 S 16.46873306 18.11329620 -16.97477064 C 16.78826736 15.25051730 -16.27698796 H 16.80950912 14.09052032 -14.39898653 H 16.98664837 15.66412885 -18.41006495 H 17.29556759 19.17851682 -14.93245199 C 17.48929996 14.43245569 -15.18385285 C 17.48191907 15.08595037 -17.62147260 H 17.48780461 14.02464158 -17.91019678 C 17.73381474 18.84973038 -15.88365214 H 17.94286503 13.54097487 -15.64191431 H 18.14799921 19.71743864 -16.41334743 H 18.30153836 15.01047910 -14.71646869 H 18.53734287 18.12630766 -15.69659710 H 18.52766213 15.42086614 -17.54967305 26 Lattice="30.92766516 0.0 0.0 0.0 30.92766516 0.0 0.0 0.0 30.92766516" Properties=species:S:1:pos:R:3 dft_energy_ryd=-352.86943638 molecule_idx=2542 crystal_idx=2204 pbc="F F F" H 12.91664147 15.16735531 -16.62372152 H 13.61223165 14.77746460 -15.03900789 H 13.68271645 13.57917363 -16.37157525 C 13.74773286 14.64836684 -16.12258663 H 14.26338288 17.21822572 -16.00865254 O 14.15301548 16.41994552 -12.92553184 H 14.46234752 15.86641140 -18.57302242 C 15.06973956 15.25919376 -16.60714860 H 15.79919433 13.59500216 -14.06933551 C 15.24203468 16.72448058 -16.05714454 C 15.22368021 16.22386717 -13.49320844 H 15.01534905 14.16316597 -18.49074419 C 15.20188457 15.18443779 -18.12928423 O 15.70196199 18.27972229 -17.81929167 N 15.77059514 16.53386761 -14.71499788 N 15.86597921 13.90730927 -13.00976148 C 16.25704289 17.55652364 -16.95732254 H 14.93336601 13.94473635 -12.56666838 S 16.52674331 14.29493150 -15.84429928 C 16.42747354 15.29583653 -13.13743689 H 16.19385034 15.52058708 -18.45416850 C 16.90435665 15.59954215 -14.60440444 H 16.47330251 13.26509607 -12.48745900 H 17.09240294 15.53236968 -12.30013217 O 17.47906295 17.30617958 -16.71461702 H 17.88856184 16.04085766 -14.78312706 22 Lattice="30.95227296 0.0 0.0 0.0 30.95227296 0.0 0.0 0.0 30.95227296" Properties=species:S:1:pos:R:3 dft_energy_ryd=-353.8370534 molecule_idx=2543 crystal_idx=2205 pbc="F F F" H 12.02312407 15.03175852 -14.91078866 H 12.01793866 13.37134302 -16.70806985 H 12.90964948 14.13237340 -18.04567622 C 13.01806580 13.62275601 -17.07573773 C 13.09053517 15.16698286 -15.06437729 O 13.24260529 16.68826621 -13.20697590 H 13.57760050 12.69151831 -17.24705154 C 13.71527613 14.51273697 -16.09181377 C 13.75603423 16.07448700 -14.13895735 N 15.07289747 14.69335343 -16.27536391 N 15.16259294 16.20062551 -14.44058891 H 15.61977447 14.24048555 -17.01101188 C 15.77005221 15.52872128 -15.46051319 N 16.03604711 17.00994392 -13.73778054 C 17.11995715 15.90252780 -15.43547542 C 17.22156583 16.83479134 -14.34239046 O 17.76187017 14.61011225 -17.20337033 N 18.10778184 15.43563169 -16.30926889 H 18.33018231 18.07123532 -13.13801496 N 18.34731495 17.48717122 -13.96505403 H 19.21759453 17.24269962 -14.42677202 O 19.28354284 15.85248205 -16.16695043 18 Lattice="30.53521044 0.0 0.0 0.0 30.53521044 0.0 0.0 0.0 30.53521044" Properties=species:S:1:pos:R:3 dft_energy_ryd=-262.49069421 molecule_idx=2544 crystal_idx=2206 pbc="F F F" H 12.92994953 17.56813068 -12.55332552 H 13.29769711 14.98542866 -16.29424465 N 13.60229967 16.33045463 -14.08550229 N 13.74041152 17.13622450 -12.98501424 H 14.01495796 13.51938035 -18.18141386 C 14.33713907 14.67508618 -16.39486062 C 14.74501308 13.86056100 -17.44811282 C 14.83191807 15.96802110 -14.35337982 C 15.03078458 17.29029758 -12.55640698 C 15.27835686 15.11494782 -15.44301810 S 15.65670650 18.15308744 -11.31685074 O 15.75773151 16.50285341 -13.47054593 C 16.08937677 13.48319691 -17.57097041 H 16.40281363 12.85241120 -18.40329594 C 16.62726319 14.73185085 -15.56202772 C 17.02545299 13.92005480 -16.62722794 H 17.35362794 15.07184188 -14.82508205 H 18.07166121 13.62933210 -16.72188163 14 Lattice="22.3981254 0.0 0.0 0.0 22.3981254 0.0 0.0 0.0 22.3981254" Properties=species:S:1:pos:R:3 dft_energy_ryd=-185.67166347 molecule_idx=2545 crystal_idx=2207 pbc="F F F" O 8.16118746 10.61674422 -10.80040588 O 9.01948428 11.75887288 -8.98855258 C 9.05076444 11.19179827 -10.11342880 H 10.30484281 13.27843333 -11.41757197 C 10.40236895 11.19807496 -10.78257468 H 10.87133029 9.12244160 -10.32515827 C 10.89410971 12.36281137 -11.42674622 C 11.21909221 10.03729792 -10.80189058 C 12.11471456 12.34587898 -12.05623425 C 12.43988888 10.05618833 -11.43112009 H 12.54447869 13.20387273 -12.56830930 N 12.86937581 11.20117964 -12.05150046 H 13.11334308 9.20327005 -11.48428124 H 13.76839844 11.19651526 -12.52560514 4 Lattice="10.00383804 0.0 0.0 0.0 10.00383804 0.0 0.0 0.0 10.00383804" Properties=species:S:1:pos:R:3 dft_energy_ryd=-85.47958309 molecule_idx=2546 crystal_idx=2207 pbc="F F F" O 4.51524537 5.53531018 -5.30531001 O 4.96301333 4.32111415 -4.60803997 H 4.99016086 6.21605044 -4.78451393 H 5.53158044 3.92752522 -5.30213609 18 Lattice="27.41504724 0.0 0.0 0.0 27.41504724 0.0 0.0 0.0 27.41504724" Properties=species:S:1:pos:R:3 dft_energy_ryd=-251.07921634 molecule_idx=2547 crystal_idx=2208 pbc="F F F" O 10.40451055 12.60106658 -12.56840786 O 11.36665123 10.87963954 -13.78161939 C 11.32592547 11.97865003 -13.14404487 H 12.54923438 15.51116670 -14.70204809 C 12.74411215 12.55047177 -13.12655353 N 12.95688055 13.63694574 -13.81940954 N 13.44798692 15.98547714 -14.85300920 H 13.37701779 10.92053672 -11.89363459 H 13.53954629 16.67643040 -15.58892356 C 13.82116593 11.77724778 -12.41040020 N 14.29120554 14.06033340 -13.91671174 H 14.56632214 11.37817549 -13.12055787 C 14.51319128 15.23545712 -14.50613228 H 14.34357089 12.41367512 -11.67449973 H 15.06354583 13.51718102 -13.52072152 N 15.78325616 15.67292985 -14.77241449 H 15.93674453 16.67747849 -14.76507193 H 16.55775269 15.11575743 -14.42445988 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2548 crystal_idx=2208 pbc="F F F" H 4.44659291 5.06395430 -5.56718380 O 5.22926533 5.32080270 -5.04834310 H 5.32414175 4.61524301 -4.38447311 16 Lattice="28.09035936 0.0 0.0 0.0 28.09035936 0.0 0.0 0.0 28.09035936" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.39584807 molecule_idx=2549 crystal_idx=2209 pbc="F F F" O 11.14334791 11.62668886 -15.39311109 C 12.02622161 12.22206298 -14.77669477 H 12.13762132 11.18735305 -12.91707770 N 12.50235908 11.94759269 -13.48185126 H 12.59124512 13.75323201 -16.09365773 N 12.77867386 13.30823331 -15.20278920 C 13.51181760 12.82762277 -13.05826680 C 13.68997202 13.74430067 -14.21688626 O 14.08650987 12.80235709 -11.97043447 C 14.54538582 14.78827068 -14.34731014 H 14.57282190 15.37961470 -15.26948929 O 15.39628041 15.14883737 -13.35645074 H 16.03709117 17.05686225 -12.87139138 H 16.11373902 16.68003597 -14.62816990 C 16.26104644 16.27883518 -13.61369836 H 17.29965276 15.94188633 -13.49650683 32 Lattice="35.89288416 0.0 0.0 0.0 35.89288416 0.0 0.0 0.0 35.89288416" Properties=species:S:1:pos:R:3 dft_energy_ryd=-324.25344789 molecule_idx=2550 crystal_idx=2210 pbc="F F F" H 14.39949084 20.01004007 -17.07278165 H 15.12469275 20.42315992 -18.64666534 C 15.30830193 20.38942795 -17.56251588 H 15.50965711 21.40843419 -17.20473238 H 15.54116825 15.06384978 -17.31543495 H 15.73050939 15.93882337 -18.87645842 H 15.94902640 18.97715879 -15.19217676 H 16.01857541 18.09145079 -18.88350393 C 16.16514836 15.78009018 -17.87012325 C 16.23567682 18.09743337 -17.79677829 N 16.28233998 17.01756506 -17.11119558 C 16.48293007 19.45948890 -17.21324175 C 16.78742668 19.45035446 -15.72316302 H 16.92698687 20.47625793 -15.35711385 H 17.48488299 14.22847207 -18.59784881 C 17.58120852 15.16786535 -18.03348583 H 17.68857715 18.86210306 -15.51147818 S 17.89826254 20.20911775 -18.23021815 H 17.99407992 14.95027899 -17.02891802 N 18.40428886 16.10622778 -18.78412767 H 18.77294392 18.46523521 -20.31747857 C 19.23712590 16.79263139 -18.09649438 H 19.39304345 16.61274232 -17.01368772 S 19.65622248 19.42888431 -17.59886207 C 19.81808530 18.18140024 -20.14252036 H 20.01414690 17.26238648 -20.71244565 C 20.06164024 17.91275966 -18.66584146 H 20.47746286 18.98567457 -20.49573878 C 21.54730167 17.67283954 -18.34851736 H 21.70595330 17.48981566 -17.27538438 H 21.88897622 16.78612614 -18.90294791 H 22.15063137 18.53866916 -18.65488414 23 Lattice="30.44635776 0.0 0.0 0.0 30.44635776 0.0 0.0 0.0 30.44635776" Properties=species:S:1:pos:R:3 dft_energy_ryd=-371.67816732 molecule_idx=2551 crystal_idx=2211 pbc="F F F" H 12.14012474 15.76613564 -16.24084316 H 12.98909286 14.46047843 -14.37676715 C 13.19087947 15.97578615 -15.99232018 H 13.31126497 17.00891770 -15.64009016 C 13.75195177 14.93095162 -15.00750976 O 13.99205611 15.78976390 -17.19124634 O 14.26106027 13.91289147 -15.90490752 H 14.53817116 16.31930407 -13.54445023 C 14.88774854 14.70935514 -16.91301218 C 14.90822854 15.47469313 -14.15374986 H 15.02468957 14.09249407 -17.81256676 N 15.34806364 14.36179260 -13.27130850 O 15.83973022 17.39430775 -15.38577671 H 16.01184020 17.93316202 -14.59240178 N 16.07156738 14.67862074 -12.31853560 C 16.07757972 16.01210502 -15.04205554 C 16.24059300 15.24376352 -16.38497637 H 16.64266552 15.96270034 -17.10989183 N 16.73956158 14.83576923 -11.39292304 N 16.88638602 12.05534884 -15.28040693 N 16.96913138 13.10020115 -15.75167581 H 17.02348929 15.91300191 -14.48223679 N 17.25715790 14.17148954 -16.31338187 18 Lattice="38.78565012 0.0 0.0 0.0 38.78565012 0.0 0.0 0.0 38.78565012" Properties=species:S:1:pos:R:3 dft_energy_ryd=-417.22208963 molecule_idx=2552 crystal_idx=2212 pbc="F F F" H 16.32209067 22.88696454 -16.29870378 C 17.09794249 22.54873757 -16.98206586 S 17.21750186 20.83105607 -17.27721530 C 17.97554715 23.35607187 -17.60481492 H 18.00452365 24.43907127 -17.49975953 S 18.57446258 18.22754001 -18.77171946 C 18.57289244 20.95779164 -18.40973605 S 19.15783576 22.61364261 -18.65361180 C 19.13517923 19.88464247 -19.03330235 C 19.70068976 17.49485071 -19.90481278 N 19.70175844 16.18477459 -20.13110614 S 20.49731177 20.07527301 -20.14556864 C 20.60878873 18.37391020 -20.56150186 C 20.61644938 15.73952060 -21.02868552 H 20.62494689 14.66629249 -21.22571729 N 21.50499314 17.93536624 -21.44111567 C 21.50072127 16.59950463 -21.67350760 H 22.22700596 16.22563069 -22.39769661 16 Lattice="24.34785696 0.0 0.0 0.0 24.34785696 0.0 0.0 0.0 24.34785696" Properties=species:S:1:pos:R:3 dft_energy_ryd=-359.5255093 molecule_idx=2553 crystal_idx=2213 pbc="F F F" O 9.88896044 14.08927427 -13.59438077 O 10.02215492 12.55453280 -11.27046046 N 11.09430712 13.91192444 -13.69046011 O 11.10614222 10.86199927 -9.34085825 C 11.11677609 12.34992335 -11.73763810 N 11.64966508 12.77756376 -13.00065297 O 11.92154293 14.55711817 -14.34603360 N 12.03539854 10.67394907 -10.11244325 N 12.21547727 11.62344550 -11.17413676 O 12.89313710 9.78249884 -10.08689342 H 13.11725090 10.41853822 -12.66892412 C 13.10260251 12.57885071 -13.08474654 C 13.28345936 11.37386748 -12.14946729 H 13.40504164 12.37256893 -14.11577655 H 13.63631888 13.46771402 -12.71802671 H 14.26095522 11.35542138 -11.65829129 54 Lattice="50.180807879999996 0.0 0.0 0.0 50.180807879999996 0.0 0.0 0.0 50.180807879999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-491.4124844 molecule_idx=2554 crystal_idx=2214 pbc="F F F" H 20.48595829 27.50452916 25.84240414 H 20.72891664 28.03485913 27.54373714 C 21.21846737 27.85143746 26.58233807 H 21.68452802 28.77538310 26.21114958 N 22.23167091 26.83355314 26.80504749 N 22.54710200 26.41825956 28.05641485 H 22.59859849 26.61984666 21.76818106 H 23.01189586 28.00090290 19.73012850 C 23.12231354 26.34473660 25.89170856 N 23.20291206 26.78746858 24.62385415 H 23.36449666 20.92658592 28.81278198 C 23.52576758 27.18336256 21.66007697 C 23.62043653 25.60908294 27.95864916 H 23.74916381 25.68858195 30.06785279 C 23.75598344 27.96610681 20.52642136 H 23.74950812 22.37881906 26.82356421 C 24.02241454 25.48913484 26.58229767 H 24.08915497 24.06240600 29.41873207 C 24.24568445 26.34168616 23.92246891 C 24.22455610 25.13737407 29.24631593 C 24.27857790 21.51572613 28.73758921 C 24.49563733 27.10024789 22.66886279 C 24.49282407 22.32674004 27.61973828 H 24.86768407 24.83862097 20.90699502 C 24.93870681 28.70743552 20.41184007 C 25.03013333 24.86036376 25.77224991 H 25.05975190 20.84383309 30.63940375 H 25.11234429 29.32824091 19.53265006 C 25.14182515 25.31165702 24.39987464 C 25.23342515 21.46459108 29.76018709 H 25.30454267 25.33373114 29.26508132 C 25.67937313 27.84531342 22.55232153 C 25.67652737 23.07184717 27.50319232 C 25.89359246 28.65620338 21.43437019 C 25.94766916 25.03494940 20.92589181 C 25.92628433 23.83034031 26.24952358 H 26.08313823 26.10989930 20.75348405 C 26.14946423 24.68278328 23.58984593 H 26.42273341 27.79332463 23.34848078 C 26.41612977 22.20596136 29.64569709 H 26.42308140 24.48374242 20.10436042 C 26.55162229 24.56307084 22.21358148 C 26.64635093 22.98867175 28.51199327 H 26.80764511 29.24540158 21.35916661 N 26.96905734 23.38449279 25.54820116 C 27.04956026 23.82714517 24.28035957 H 27.16020363 22.17119012 30.44202325 H 27.57353798 23.55218965 28.40397983 N 27.62502438 23.75397857 22.11576376 N 27.94034726 23.33852660 23.36709934 H 28.48776998 21.39684029 23.96109249 C 28.95372577 22.32085419 23.58991874 H 29.44327390 22.13740404 22.62851472 H 29.68619917 22.66785897 24.32983492 35 Lattice="43.18129116 0.0 0.0 0.0 43.18129116 0.0 0.0 0.0 43.18129116" Properties=species:S:1:pos:R:3 dft_energy_ryd=-290.33596594 molecule_idx=2555 crystal_idx=2215 pbc="F F F" H 16.24092743 19.83037022 -22.36774707 H 16.31991351 21.90806872 -23.60052000 H 16.23638652 20.78630437 -24.97466960 C 16.84080096 21.08262379 -24.10725596 C 17.05918803 19.92712874 -23.09546344 H 17.14099347 18.95977110 -23.62164471 C 18.26873656 21.55116461 -24.49375402 H 18.30728044 22.61949968 -24.75131336 C 18.38640610 20.27842178 -22.45871594 H 18.39393669 19.08490610 -20.64626758 H 18.64026505 20.99146700 -25.37027410 C 18.93433732 19.79504624 -21.27408926 C 19.08647675 21.20572082 -23.26611403 C 20.20680570 20.25939335 -20.90922428 C 20.34968200 21.65886916 -22.90390326 H 20.89276050 22.37017188 -23.52945273 C 20.92663838 21.18993189 -21.70726335 S 21.08728137 19.80689549 -19.46214902 C 22.20054414 21.54435220 -21.11261682 C 22.42264779 20.86101284 -19.88575009 H 23.01561081 22.99000700 -22.51534042 C 23.17309833 22.45067877 -21.57894745 C 23.58801258 21.05083644 -19.12885660 H 23.74169168 20.51300097 -18.19210221 C 24.32151890 22.65434593 -20.82170824 C 24.53058798 21.95566437 -19.60995602 H 25.15436031 24.63948790 -20.77770656 C 25.46181320 23.61967738 -21.06909896 H 25.63819107 23.08074431 -18.14000744 H 25.77310955 23.66311841 -22.12228966 C 25.83600850 22.38300093 -18.97266902 H 26.40791480 21.54114760 -18.55725980 C 26.58168128 23.09818069 -20.13076910 H 27.25068661 23.89495421 -19.77902354 H 27.19162356 22.36195291 -20.67399414 10 Lattice="16.47897048 0.0 0.0 0.0 16.47897048 0.0 0.0 0.0 16.47897048" Properties=species:S:1:pos:R:3 dft_energy_ryd=-167.25125287 molecule_idx=2556 crystal_idx=2216 pbc="F F F" H 6.71911245 8.42966773 -9.44870082 H 7.08456970 10.04624488 -8.76025938 N 7.27512528 9.05203510 -8.84443445 O 7.44724892 6.44675902 -9.30872173 C 8.22810856 8.39418899 -8.21107848 C 8.32639791 6.84105125 -8.50014019 H 9.18422426 9.85377630 -7.07305488 N 9.11156327 8.88268428 -7.36152870 O 9.26633894 6.29500317 -7.86536452 H 9.74518401 8.14646258 -7.01459014 9 Lattice="19.16460756 0.0 0.0 0.0 19.16460756 0.0 0.0 0.0 19.16460756" Properties=species:S:1:pos:R:3 dft_energy_ryd=-236.56171615 molecule_idx=2557 crystal_idx=2217 pbc="F F F" O 7.68337418 9.00668217 -11.14065887 N 8.48179040 8.44283739 -10.38261979 O 8.55471652 7.23319086 -10.14197843 N 9.34216122 10.64071124 -9.68283564 C 9.45134564 9.30757912 -9.68711913 N 10.40397163 10.94858412 -8.95007061 N 10.52174615 8.83281037 -8.99536276 H 10.64735001 11.91141343 -8.71602751 N 11.13522883 9.89787593 -8.52501189 22 Lattice="31.75909128 0.0 0.0 0.0 31.75909128 0.0 0.0 0.0 31.75909128" Properties=species:S:1:pos:R:3 dft_energy_ryd=-282.77788349 molecule_idx=2558 crystal_idx=2218 pbc="F F F" H 13.32098204 15.77305809 -14.88603206 N 13.27202996 16.68112929 -15.33066859 H 13.09000294 17.48883792 -14.74338636 O 13.68692853 19.07950158 -16.18278216 C 13.97423460 16.88047828 -16.49840079 H 13.90562832 19.87739545 -16.69509809 H 13.85170820 14.79896378 -16.98509491 N 14.20770097 18.03939006 -17.03867083 H 14.41582659 15.84020176 -18.30927941 C 14.50271382 15.65647740 -17.23110795 H 15.63616359 14.24852012 -15.16031151 N 15.89395806 15.28105209 -16.96077470 H 15.94868169 15.98591536 -14.91950832 C 16.21706899 15.10597463 -15.54700724 H 16.53526764 15.96311218 -17.37160811 H 17.34633404 13.97666791 -13.48275293 C 17.68788485 14.82296433 -15.32796994 N 18.02885723 14.06240598 -14.22770625 N 18.53013436 15.30571601 -16.18801232 H 19.00324371 14.10230344 -13.94053782 O 19.87218122 14.97269783 -15.78847832 H 20.39215663 15.37692441 -16.50449912 25 Lattice="35.99173872 0.0 0.0 0.0 35.99173872 0.0 0.0 0.0 35.99173872" Properties=species:S:1:pos:R:3 dft_energy_ryd=-256.45389174 molecule_idx=2559 crystal_idx=2219 pbc="F F F" H 14.09905817 17.47222623 -20.26430592 H 14.67036985 19.03101112 -20.90066464 C 14.97409572 17.99934905 -20.66199187 H 15.26741052 17.51491632 -21.60645225 H 15.42943969 16.85432715 -17.85142226 C 16.08400881 17.96662678 -19.66324421 C 16.18234878 17.40747913 -18.39973026 H 16.99374867 20.01385438 -21.40079226 N 17.30327619 18.56449265 -19.90416077 C 17.48984259 17.71881279 -17.95288632 O 17.45950681 16.57306593 -15.87888866 C 17.72119721 19.23886564 -21.12366214 H 17.81670410 18.52017529 -21.95126314 C 18.10374086 17.35148670 -16.66791067 N 18.17132322 18.42897139 -18.88340977 H 18.46348947 16.45992681 -14.75143919 H 18.69398210 19.69699083 -20.92176219 O 19.37264525 16.68346327 -14.27658903 C 19.39767382 17.86837745 -16.32778858 C 19.98376984 17.51236056 -15.12989781 H 19.90311441 18.54282835 -17.01296900 H 21.19571459 18.62138218 -13.76691438 C 21.31801732 18.01681420 -14.67854624 H 21.78817333 18.62742009 -15.45812933 H 21.97554147 17.17296848 -14.42337185 22 Lattice="29.799357840000003 0.0 0.0 0.0 29.799357840000003 0.0 0.0 0.0 29.799357840000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-296.56375827 molecule_idx=2560 crystal_idx=2220 pbc="F F F" H 13.15649516 17.45695385 -13.27929844 H 13.25735488 17.29960378 -15.07576100 H 13.34820628 14.65108080 -18.21819883 N 13.51766404 17.01901448 -14.12077593 O 13.58172566 16.50868332 -16.65844270 H 14.00370216 13.37032828 -17.13900864 C 14.16134442 14.38214094 -17.53464175 C 14.18868801 15.43183564 -16.43615930 C 14.32009687 15.94755605 -14.01734712 N 14.38381738 15.93101012 -11.52054785 C 14.73470397 15.49182776 -12.71962079 C 14.79100258 15.16504425 -15.11216019 O 15.06001893 15.08726190 -10.65114856 H 15.10258665 14.37451126 -18.10168083 C 15.63335783 14.38929133 -12.60235001 C 15.79148227 14.12960735 -14.85439150 N 15.83208494 14.14114040 -11.30335992 H 15.92079843 12.65935157 -16.44934153 N 16.21259546 13.74412247 -13.65234564 C 16.52748497 13.44775935 -15.98338748 H 16.81451252 14.15485761 -16.77163373 H 17.42498803 12.98172880 -15.56310974 14 Lattice="24.912407520000002 0.0 0.0 0.0 24.912407520000002 0.0 0.0 0.0 24.912407520000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-333.63979087 molecule_idx=2561 crystal_idx=2221 pbc="F F F" H 9.21337660 12.46479288 -11.78381862 H 9.52402210 13.93490470 -12.74470343 N 9.84112382 13.09240511 -12.28027018 O 10.50841361 10.89888743 -11.08446135 C 11.13730261 12.73744409 -12.34449879 N 11.45516935 11.50966659 -11.65590833 N 12.03741075 13.46736084 -12.98904799 N 12.69437787 11.03513459 -11.62193093 N 13.26799236 12.95600669 -12.93201867 C 13.60680620 11.78068407 -12.27476696 N 14.33383915 13.51957675 -13.51450821 N 14.92036740 11.55418399 -12.41745793 N 15.33030281 12.62232658 -13.17635309 O 16.49417499 12.79130530 -13.54493509 18 Lattice="30.4877412 0.0 0.0 0.0 30.4877412 0.0 0.0 0.0 30.4877412" Properties=species:S:1:pos:R:3 dft_energy_ryd=-334.37152445 molecule_idx=2562 crystal_idx=2222 pbc="F F F" H 11.36623971 13.93026807 -16.05344724 C 12.42501439 14.04306106 -15.83786995 H 12.67400386 16.20928846 -15.77006037 C 13.12854470 15.22375555 -15.68619173 S 13.40686289 12.64997372 -15.64871102 C 14.50160376 14.99206430 -15.40898797 H 14.52758116 17.94421959 -15.35786518 C 14.80513487 13.62666474 -15.35805029 C 15.44795858 17.39138099 -15.18117473 C 15.55435317 15.97527179 -15.18192308 C 16.12735263 13.08082031 -15.07772702 O 16.39001371 11.87752797 -15.02386423 C 16.66087058 18.00141471 -14.92166349 C 16.85990943 15.54439142 -14.91605812 H 16.85992687 19.06792418 -14.86636952 C 17.27047394 14.14754457 -14.82505642 S 17.93381982 16.87964285 -14.67502166 O 18.41439428 13.76884411 -14.56401643 12 Lattice="22.172527440000003 0.0 0.0 0.0 22.172527440000003 0.0 0.0 0.0 22.172527440000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.35500313 molecule_idx=2563 crystal_idx=2223 pbc="F F F" H 8.72099054 12.42433854 -11.82136085 N 9.40774257 12.04282621 -12.48000127 H 9.89361328 12.83087822 -12.92088468 H 10.18423368 9.39914740 -12.70987773 N 10.34925981 11.31545824 -11.74779199 C 10.67255342 10.00552592 -11.95315220 N 11.08693400 11.84291953 -10.73855812 N 11.62593084 9.63739760 -11.10171049 C 11.82859292 10.78424547 -10.39981699 O 12.77902428 11.89447642 -8.60245912 N 12.82847507 10.88384509 -9.31730431 O 13.63494658 9.95123828 -9.21937912 13 Lattice="22.42585548 0.0 0.0 0.0 22.42585548 0.0 0.0 0.0 22.42585548" Properties=species:S:1:pos:R:3 dft_energy_ryd=-174.27236725 molecule_idx=2564 crystal_idx=2224 pbc="F F F" H 9.69479927 9.69665744 -9.56935672 O 9.51400704 9.56763064 -10.56999031 H 9.96408913 10.12844238 -13.00849131 N 10.44590660 10.47385510 -11.02187875 C 10.60421686 10.70375255 -12.34319673 O 10.83915418 10.72982546 -8.80383971 C 11.16487933 11.09706402 -9.96671325 C 11.54834121 11.63062299 -12.74431838 H 11.68299516 11.82723294 -13.80443780 C 12.14273308 12.03523069 -10.41330379 C 12.31893488 12.29159539 -11.76168536 H 12.73799059 12.53352921 -9.65144767 H 13.07279072 13.01539929 -12.07217839 21 Lattice="24.57303156 0.0 0.0 0.0 24.57303156 0.0 0.0 0.0 24.57303156" Properties=species:S:1:pos:R:3 dft_energy_ryd=-459.75214858 molecule_idx=2565 crystal_idx=2225 pbc="F F F" H 9.93062127 11.81126085 -12.47372320 H 10.35704663 12.38414852 -10.82024220 C 10.74403906 12.15293995 -11.81644097 N 11.30926142 13.36230434 -12.41948951 H 11.37723255 12.87120109 -14.43539989 O 11.24903559 14.40354109 -10.40055894 N 11.71246191 11.05715926 -11.72718373 O 11.81094660 11.32476646 -9.47240306 H 11.79616653 10.39447097 -13.69050201 N 11.71677708 14.42722772 -11.54052873 C 12.08738203 13.14868369 -13.64201305 N 12.36869212 10.84545934 -10.46134831 C 12.48898661 10.81436246 -12.94565073 H 12.61528933 14.06851555 -13.90668051 O 12.42784358 15.30199292 -12.03865408 N 13.04089786 12.04271984 -13.52211191 H 13.29781662 10.10976553 -12.73686871 O 13.37774658 10.13916905 -10.48080048 N 14.40989719 12.36914514 -13.20787729 O 14.75935153 13.52892580 -13.43391942 O 15.11710943 11.43684194 -12.82220484 16 Lattice="29.20808268 0.0 0.0 0.0 29.20808268 0.0 0.0 0.0 29.20808268" Properties=species:S:1:pos:R:3 dft_energy_ryd=-302.61271248 molecule_idx=2566 crystal_idx=2226 pbc="F F F" H 12.69735210 11.02115578 -16.23306312 H 12.74243683 12.30665042 -17.38113760 N 13.15686960 11.86278943 -16.56697461 C 13.63919123 12.68826909 -15.59552211 N 13.87878586 12.41921387 -14.32890811 O 13.99684077 13.96238965 -15.96985700 N 14.44419246 13.58357402 -13.80487575 C 14.49659342 14.46452556 -14.77441680 N 14.93087632 16.71165253 -15.65546813 C 14.99440114 15.80859510 -14.68722338 H 15.45294058 14.85595647 -12.21647841 O 15.51186249 17.84082396 -15.13743754 C 15.63393207 16.39185478 -13.53357266 N 15.92040463 15.74900723 -12.36531006 N 15.94785545 17.65038433 -13.81431163 H 16.17971989 16.30741262 -11.55969801 34 Lattice="38.6292186 0.0 0.0 0.0 38.6292186 0.0 0.0 0.0 38.6292186" Properties=species:S:1:pos:R:3 dft_energy_ryd=-434.9736072 molecule_idx=2567 crystal_idx=2227 pbc="F F F" H 16.05382042 18.27237094 -18.09650818 H 16.06848622 20.13984342 -19.88939095 H 16.75241067 20.58640373 -17.53993704 H 16.83293705 17.86725213 -20.40522654 C 17.13009859 18.44568478 -18.23793748 C 17.14479217 20.00929331 -19.70863972 C 17.40976913 19.98030833 -18.17602374 C 17.47361855 18.47815511 -19.75265008 O 17.34815966 21.19218042 -21.76158292 C 17.84396721 20.98688780 -20.64777767 S 17.96586025 17.27658613 -17.12655431 C 18.91825158 18.17163382 -20.12844200 C 19.02909543 21.74159870 -20.15867714 S 19.15223982 20.27902846 -17.74199293 H 19.10762267 22.84493987 -21.98780854 C 19.28487754 16.64235395 -18.10827324 O 19.43187206 18.75980178 -21.08997470 C 19.62779291 17.08321776 -19.40925348 C 19.60949048 21.54802699 -18.88092805 C 19.57164199 22.72610290 -21.00840640 H 19.80881615 15.30991839 -16.48311588 C 20.05047191 15.62848817 -17.49865483 C 20.70796643 16.46794357 -20.07576322 C 20.69397345 22.35299769 -18.48204689 C 20.65552456 23.50434910 -20.61694936 H 20.94279693 16.82584178 -21.07839095 H 21.12210486 22.22061665 -17.48759226 H 21.06478882 24.25608937 -21.29124152 C 21.11660419 15.04237824 -18.17707590 C 21.21221087 23.31913741 -19.34208022 C 21.44412464 15.45112883 -19.47958197 H 21.69458010 14.25865834 -17.68644857 H 22.04803649 23.93710114 -19.01212482 H 22.26588104 14.97836580 -20.01763334 8 Lattice="15.461953920000001 0.0 0.0 0.0 15.461953920000001 0.0 0.0 0.0 15.461953920000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-137.83192901 molecule_idx=2568 crystal_idx=2228 pbc="F F F" H 6.45517187 8.75372226 -7.25465327 O 7.07012086 9.54852616 -9.05397162 C 7.12767477 8.73708034 -8.13959016 H 7.35418033 6.90398617 -6.28793506 N 8.04892016 7.69325097 -8.09594374 C 8.12171274 6.74676656 -7.07644677 H 8.71417354 7.61201534 -8.86882800 O 8.94225617 5.83886260 -7.05684178 23 Lattice="37.17063756 0.0 0.0 0.0 37.17063756 0.0 0.0 0.0 37.17063756" Properties=species:S:1:pos:R:3 dft_energy_ryd=-302.35566611 molecule_idx=2569 crystal_idx=2229 pbc="F F F" H 14.15078100 15.73529329 -16.62836263 N 14.47950052 17.82940923 -16.19898758 C 14.76438771 16.61372169 -16.80355915 C 15.40702133 18.66491068 -16.63337970 H 15.52994714 19.70698436 -16.35438465 C 15.87220623 16.71858201 -17.61209205 N 16.28615317 18.04536049 -17.50895872 H 16.39083443 16.01734420 -18.25567144 H 16.67409684 20.65110067 -18.55201107 C 17.38137419 18.63963300 -18.15369846 C 17.49346827 19.93745951 -18.60071223 C 18.78711301 20.22710963 -19.12193073 S 18.85602996 17.74117426 -18.38026970 H 19.08960731 21.19367684 -19.51941869 C 19.62860419 19.13808834 -19.07811093 H 20.76548858 20.26064690 -21.36859863 N 20.92591778 19.02972277 -19.60011486 C 21.39818137 19.61747089 -20.76442700 H 21.85481406 17.68913239 -18.17856432 C 21.96567203 18.24762306 -19.10107077 N 22.64753942 19.26802200 -21.01537372 C 23.00729082 18.41237111 -19.98438616 H 23.99685532 17.96804760 -19.93880167 24 Lattice="35.50630356 0.0 0.0 0.0 35.50630356 0.0 0.0 0.0 35.50630356" Properties=species:S:1:pos:R:3 dft_energy_ryd=-298.94695089 molecule_idx=2570 crystal_idx=2230 pbc="F F F" H 13.66276923 15.30652736 -20.40081264 O 14.33040751 15.99593690 -20.56692026 H 14.98280326 16.59638142 -16.81399576 N 14.93129802 16.12615176 -19.27234086 H 15.65249341 17.56329349 -21.26642882 C 15.87909174 17.02572066 -19.31821424 C 15.98768673 17.01495003 -16.81732275 H 16.18900195 17.03822204 -14.67288471 N 16.28363657 17.66506749 -20.47555443 C 16.59724835 17.31097911 -18.05379847 C 16.66862967 17.25686483 -15.62697848 H 16.71590397 18.57701999 -20.36915190 C 17.88870884 17.85836293 -18.06853460 C 17.95851850 17.79790207 -15.64355829 H 18.40023421 18.06456942 -19.00813569 H 18.47188181 18.01027791 -14.70564882 C 18.57762308 18.10582300 -16.86705761 C 19.95304569 18.65252499 -16.88345209 N 20.30074842 19.40995639 -17.88883637 H 20.58891553 17.49479915 -15.32517045 N 20.76884113 18.37510063 -15.79894655 O 21.67285650 19.80265499 -17.73102223 H 21.80728017 20.36627336 -18.51339253 H 21.75059040 18.60485489 -15.93205631 20 Lattice="31.325464800000002 0.0 0.0 0.0 31.325464800000002 0.0 0.0 0.0 31.325464800000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-361.22643442 molecule_idx=2571 crystal_idx=2231 pbc="F F F" H 13.44301219 17.89313325 -17.48752088 H 13.87973613 18.30761776 -19.06769898 N 14.05857340 17.69361531 -18.27455250 H 14.32393894 15.93665497 -16.08347953 O 15.07804514 12.37310267 -15.20580761 N 15.03588435 13.69863600 -15.64226435 N 15.12383805 16.47222155 -15.72325213 C 15.40087526 17.60053084 -17.93281469 N 15.70869686 12.26869057 -13.96708666 C 15.62307049 14.38915657 -14.68465200 C 15.92842995 16.96104449 -16.76000381 N 15.80444244 15.76654837 -14.70465994 C 16.04289070 13.50105015 -13.63651626 H 15.66682221 16.20684975 -13.79345718 N 16.40474370 18.01949912 -18.67881924 N 16.61987169 13.87657802 -12.42874566 H 16.87234703 13.08040284 -11.84377799 H 17.39960282 14.52607041 -12.53193576 N 17.24390790 16.99609355 -16.78661738 O 17.55609118 17.64732423 -17.98115784 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2572 crystal_idx=2231 pbc="F F F" O 4.68331880 4.77016137 -5.06856559 H 4.84883609 5.67078716 -5.39905022 H 5.46784511 4.55905149 -4.53238421 33 Lattice="35.99978256 0.0 0.0 0.0 35.99978256 0.0 0.0 0.0 35.99978256" Properties=species:S:1:pos:R:3 dft_energy_ryd=-454.9164412 molecule_idx=2573 crystal_idx=2232 pbc="F F F" H 14.25921533 21.04979366 -18.34274344 O 14.59937446 19.59502670 -19.72101352 H 14.89711724 18.96734345 -17.10959278 C 15.11286399 20.44758621 -18.68296992 H 15.35426500 19.14632603 -20.14158878 O 15.65461560 16.86490849 -17.65254382 C 15.65406394 19.66444122 -17.48288317 H 15.89032452 21.12577517 -19.06867750 H 15.96023163 20.36132206 -16.69115776 H 16.74859167 15.06480304 -18.76243936 C 16.70423689 17.45279115 -17.91463763 N 16.83467003 18.85049103 -17.85449978 H 16.88578429 13.00800217 -17.27406814 H 17.38232779 15.01844340 -16.30490160 C 17.76665902 15.29240969 -18.42433262 N 17.86359955 16.76197533 -18.30521847 O 17.84420165 13.17302412 -17.21432630 C 18.03585500 14.59140143 -17.08434172 C 18.03905208 19.53833178 -18.05079554 O 18.12983989 20.75974891 -17.90199576 H 18.49815603 14.97123280 -19.17296586 C 19.11163101 17.35483792 -18.51818783 H 19.08422065 14.73236683 -16.79021427 N 19.12955044 18.75174211 -18.43898494 O 20.12144521 16.69014458 -18.77784757 H 20.21548902 20.42129010 -19.06430083 C 20.42312396 19.43869529 -18.62477101 H 20.59468628 20.28298710 -16.64076755 H 21.00704581 18.83164113 -19.32665900 C 21.16407077 19.61021815 -17.29687413 O 21.31271362 18.37692189 -16.57725790 H 22.14449271 20.07602512 -17.50966082 H 21.52240121 17.67386836 -17.22269702 36 Lattice="42.58043748 0.0 0.0 0.0 42.58043748 0.0 0.0 0.0 42.58043748" Properties=species:S:1:pos:R:3 dft_energy_ryd=-368.00809757 molecule_idx=2574 crystal_idx=2233 pbc="F F F" H 17.39091115 22.23364652 -18.87095623 H 17.85626415 22.53741359 -16.42509142 H 17.98899173 19.85462879 -25.26349890 C 18.38783244 22.08892435 -18.45487309 C 18.65649995 22.25216779 -17.10869206 N 18.71944515 20.29564933 -23.29194816 C 18.74785172 20.34765955 -24.66369833 N 19.15604332 21.55558678 -20.67070599 C 19.42891873 21.70957509 -19.34202806 C 19.79062768 20.98367877 -22.88814975 C 19.82984388 21.08972467 -25.09959384 C 19.96696334 22.04695041 -16.60084903 C 20.14778135 21.16848189 -21.47047374 H 20.15149180 22.16457595 -15.53271952 H 20.17617541 21.37320643 -26.08688656 N 20.49115879 21.49984199 -23.96101356 C 20.75408690 21.51273397 -18.82964881 C 21.00287388 21.68870239 -17.44342715 C 21.47551665 20.91985710 -20.94308834 H 21.59830594 23.11404811 -24.70795383 C 21.69006704 22.32800236 -23.94768638 N 21.76669183 21.11973008 -19.65682228 H 21.78963505 22.80126647 -22.96439692 H 22.01301500 21.51358653 -17.07161599 N 22.40943152 19.48805611 -22.75798845 C 22.55761787 20.39278681 -21.78293568 H 22.58328699 21.71868318 -24.14709714 C 23.67277955 19.26220909 -23.24509353 N 23.88378626 20.75833452 -21.63490340 H 23.85361129 18.55026906 -24.04421844 H 23.89592548 22.70889054 -20.83506271 H 24.34091077 21.42704170 -19.68743017 C 24.44120862 21.76130407 -20.72574388 C 24.59805250 20.04248808 -22.57251833 H 25.49474609 21.91656199 -20.98568283 H 25.67288275 20.15496838 -22.66674025 46 Lattice="32.91274728 0.0 0.0 0.0 32.91274728 0.0 0.0 0.0 32.91274728" Properties=species:S:1:pos:R:3 dft_energy_ryd=-329.15904325 molecule_idx=2575 crystal_idx=2234 pbc="F F F" H 13.94992447 14.39959566 -17.91372909 H 14.39404329 18.10244844 -17.73647565 H 14.79804679 12.85381576 -18.10927430 H 14.60323369 13.85754572 -15.57076162 H 14.81448352 16.08394237 -16.61558257 C 14.92267512 13.94587025 -18.15201606 H 15.12849375 17.97024429 -15.28574245 H 15.29239697 15.99517074 -14.21293809 O 15.32862197 20.10425834 -16.64899034 H 15.18678616 14.22431527 -19.18311849 H 15.51832317 18.77991022 -18.92695989 C 15.45923153 18.17621796 -18.00874032 H 15.47511723 16.29255773 -19.04720910 H 15.53959631 20.42941303 -15.74612853 C 15.67510476 13.70980922 -15.78971198 H 15.83938432 12.62871786 -15.90948261 C 15.86757921 15.94863990 -16.93584707 C 15.98848658 14.40281609 -17.13210717 C 16.02115686 16.77090444 -18.22406215 C 16.16327690 18.93676170 -16.87746331 O 16.14106331 19.94597262 -14.04433388 C 16.18977231 18.05613859 -15.58075553 H 16.21194445 13.76363940 -13.69127476 C 16.34192261 15.77549531 -14.47544596 C 16.50699429 14.25767402 -14.62947139 C 16.69621470 16.57201144 -15.76256798 H 16.68471344 20.46946798 -13.42998966 C 16.90706696 18.76192590 -14.42176772 H 16.96343584 16.11289138 -13.63327184 H 17.07516095 16.82063322 -18.54057506 H 16.98722785 18.09579418 -13.55037232 H 16.81273637 12.39310890 -18.71017841 C 17.37565256 13.96134138 -17.65564556 H 17.40834113 20.06259161 -18.21958246 O 17.44168182 12.55497457 -17.98497325 C 17.54861750 19.41415312 -17.34398496 H 17.56749887 14.00431923 -14.78518132 H 17.65117372 14.57399552 -18.53331406 H 17.92346872 19.06624138 -14.71790570 H 18.05343265 20.00548532 -16.56763347 H 18.14724390 14.09159804 -16.89021090 H 18.20139710 18.57787362 -17.62497375 C 18.22944135 16.50896840 -15.98906871 H 18.50058314 16.54886409 -17.05122329 H 18.64954437 15.58181380 -15.57952730 H 18.74537296 17.33773753 -15.48809549 24 Lattice="39.70063692 0.0 0.0 0.0 39.70063692 0.0 0.0 0.0 39.70063692" Properties=species:S:1:pos:R:3 dft_energy_ryd=-298.81387655 molecule_idx=2576 crystal_idx=2235 pbc="F F F" H 14.58191913 16.93032287 -21.28738559 H 15.56977097 17.76730793 -22.54503288 C 15.59495616 17.21829635 -21.59210470 O 16.06324199 18.07163331 -20.52040354 H 16.23589686 16.32882825 -21.68382151 O 17.12574162 19.44615848 -18.78313022 N 17.34585548 18.49006569 -20.84958070 N 17.79052755 19.19176298 -19.84330309 H 18.43996444 19.91329282 -17.59037750 N 19.07539689 19.66859246 -20.12111153 N 19.40886959 20.17522633 -17.79694480 C 19.78516885 20.11549241 -19.09836065 H 20.09045280 20.40459807 -17.08471405 H 21.17500414 22.08781755 -17.84851480 C 21.15011203 20.60741159 -19.43064701 H 21.39993272 19.27947280 -21.10774927 C 21.73965874 21.62413069 -18.65841753 C 21.86640105 20.06136735 -20.50980992 C 23.02851394 22.07830558 -18.94814010 C 23.15702572 20.51349236 -20.79322134 H 23.46869500 22.87531364 -18.34807247 C 23.74385927 21.51749827 -20.01138015 H 23.71277181 20.07826165 -21.62446588 H 24.75580564 21.86089296 -20.22885340 24 Lattice="32.29040808 0.0 0.0 0.0 32.29040808 0.0 0.0 0.0 32.29040808" Properties=species:S:1:pos:R:3 dft_energy_ryd=-171.32102546 molecule_idx=2577 crystal_idx=2236 pbc="F F F" H 13.30411924 17.75688022 -18.83005664 H 14.37160924 16.18625560 -20.45922571 C 14.13049278 17.12024643 -18.51189568 C 14.73189615 16.23532375 -19.43128327 H 14.09769754 17.87927061 -16.51612773 C 14.58350776 17.18721189 -17.20214104 H 14.79460272 17.93428450 -14.62478819 H 15.68181921 17.93782869 -12.34262882 C 15.78262290 15.43296328 -19.01907282 C 16.11909241 17.27109867 -13.08664006 C 15.61912799 17.26651292 -14.38099013 C 15.65463122 16.37931308 -16.74746128 H 16.26054655 14.74244686 -19.71674376 C 16.26209183 15.48395544 -17.68660464 C 16.15575979 16.41668533 -15.37905988 C 17.18610693 16.41920226 -12.73083485 H 17.57601756 16.42673910 -11.71283846 C 17.23971866 15.55537482 -15.01156032 C 17.73487446 15.57747658 -13.68399598 C 17.34886892 14.64409982 -17.27154653 H 17.79456600 13.97319396 -18.00826881 C 17.81662593 14.67780531 -15.98913070 H 18.56184424 14.91236034 -13.42764468 H 18.64371325 14.03542391 -15.68141323 24 Lattice="30.53050056 0.0 0.0 0.0 30.53050056 0.0 0.0 0.0 30.53050056" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.27082788 molecule_idx=2578 crystal_idx=2237 pbc="F F F" H 12.06518300 15.17400398 -14.87267079 H 12.75422820 13.76580386 -14.01246267 H 12.81697094 15.38890125 -13.25552417 C 12.86999807 14.84198617 -14.20672142 H 13.10497719 16.41575507 -19.04996074 N 13.30322595 15.79385568 -17.08272390 C 13.82616847 16.18506616 -18.26239264 N 14.13185218 15.11490837 -14.87723542 C 14.27453708 15.53732846 -16.18764288 H 15.09194137 13.61286017 -12.76585401 N 15.12452009 16.33011054 -18.60574017 H 15.16137437 15.29778174 -12.27128025 C 15.41756948 14.98818816 -14.35731867 C 15.63560090 14.55762855 -12.94064153 C 15.65946605 15.64124019 -16.38676069 C 16.06702570 16.05595842 -17.67174840 N 16.36272564 15.29871570 -15.23877956 C 17.11679462 14.39580313 -12.58467636 H 17.22786990 14.10280612 -11.53191842 N 17.38236146 16.16553673 -18.01398424 H 17.58827696 13.63406386 -13.21911349 H 17.61032518 16.59578391 -18.90342313 H 17.65765572 15.33568603 -12.75115032 H 18.08349428 16.10437070 -17.28441905 20 Lattice="27.85089636 0.0 0.0 0.0 27.85089636 0.0 0.0 0.0 27.85089636" Properties=species:S:1:pos:R:3 dft_energy_ryd=-316.46406298 molecule_idx=2579 crystal_idx=2238 pbc="F F F" H 10.36785117 12.60334738 -13.42599355 H 10.68489730 13.50772342 -14.92731006 C 11.10607449 12.78134005 -14.21760005 O 11.19242823 14.73637742 -12.01394024 H 11.29312938 11.84137876 -14.75350800 C 12.17330736 14.52101652 -12.69473966 C 12.40881621 13.30703580 -13.61849656 H 12.86956921 12.53828942 -12.97257659 H 12.96619312 14.37826160 -15.40215968 C 13.46563288 13.76117568 -14.63578370 S 13.63237428 15.63795325 -12.71756601 C 14.44404921 14.61918395 -13.87697353 S 14.44821859 12.49251462 -15.48705726 C 15.76265831 14.41756167 -14.08237815 C 16.02551555 13.26061870 -14.97432426 H 16.66962887 15.38999503 -12.40374732 C 16.90039024 15.15675029 -13.45359149 H 17.08683314 16.10883456 -13.97353360 O 17.12105160 12.81956790 -15.29510400 H 17.81771107 14.55740417 -13.50994636 14 Lattice="20.168552880000004 0.0 0.0 0.0 20.168552880000004 0.0 0.0 0.0 20.168552880000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-165.23621528 molecule_idx=2580 crystal_idx=2239 pbc="F F F" H 8.01306263 10.19627750 -9.72065225 H 8.94494706 11.05100823 -11.78292657 C 9.05713586 10.52274738 -9.61605381 H 9.17783407 11.38170569 -8.94593217 N 9.60068615 10.76874030 -11.04484605 H 9.36627806 8.68149759 -11.49583921 H 9.87569451 8.52335029 -8.90806148 H 10.39949562 11.41771904 -11.00086291 C 10.11953818 9.41608241 -9.49169719 C 10.13345217 9.31491225 -11.02853906 H 11.12568792 9.21642486 -11.48412107 O 11.34335736 10.88105224 -8.02383545 C 11.49687011 10.07499222 -8.98178097 O 12.51364886 9.72117859 -9.64254042 10 Lattice="19.91998764 0.0 0.0 0.0 19.91998764 0.0 0.0 0.0 19.91998764" Properties=species:S:1:pos:R:3 dft_energy_ryd=-274.85535696 molecule_idx=2581 crystal_idx=2240 pbc="F F F" N 7.81069669 11.31969258 -10.57259266 N 8.75219085 10.80972076 -10.18599355 O 9.65485625 11.61741782 -7.95492190 O 9.69965799 8.87896868 -11.66243266 C 9.84868469 10.20857978 -9.75572644 H 10.15627524 8.16015521 -12.14976883 N 10.33414737 10.70817239 -8.47393046 C 10.46337455 9.12784822 -10.54191975 O 11.35656152 10.20236506 -8.00804497 O 11.48956415 8.53308880 -10.26067809 23 Lattice="29.087266319999998 0.0 0.0 0.0 29.087266319999998 0.0 0.0 0.0 29.087266319999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-371.71020711 molecule_idx=2582 crystal_idx=2241 pbc="F F F" H 13.01322919 15.25019438 -13.74401876 H 13.46983861 11.83885054 -13.17868575 H 13.32310809 13.73219131 -15.60379695 O 13.48568595 12.80962449 -13.09866292 H 13.86354196 16.08781392 -15.88073866 H 14.12621060 16.95703994 -12.38539662 H 13.72194547 14.30268000 -11.40353987 C 14.06007022 15.61213777 -13.78139860 O 14.28907906 14.61087087 -17.93020079 C 14.39788724 13.99654677 -15.63316045 C 14.52754153 15.49124558 -15.23623331 O 14.12628614 16.97643496 -13.36297868 O 14.54265156 14.82554365 -11.50893399 H 14.62249134 14.36522958 -18.82048498 C 14.82590361 13.25074157 -13.38676389 C 14.89508525 13.73469715 -17.05050140 C 14.92052361 14.70377138 -12.89315051 O 15.14938034 13.12884591 -14.76822307 H 15.56014519 12.60878817 -12.87683632 O 15.88707053 15.93935354 -15.34157915 H 16.00667062 16.33013925 -16.22412546 O 15.69461933 12.88838059 -17.40272132 H 15.96528912 15.03313303 -12.96212297 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2583 crystal_idx=2241 pbc="F F F" H 4.76550342 4.25208213 -4.86729964 H 4.83868626 5.77096734 -5.10786218 O 5.39581032 4.97695054 -5.02483819 38 Lattice="38.22877296 0.0 0.0 0.0 38.22877296 0.0 0.0 0.0 38.22877296" Properties=species:S:1:pos:R:3 dft_energy_ryd=-343.21508714 molecule_idx=2584 crystal_idx=2242 pbc="F F F" O 14.81077579 17.11155679 -21.17537911 H 15.62326829 16.97914081 -18.82750924 H 15.77940600 20.17233306 -21.89075669 C 15.82480256 17.80969001 -21.29710072 H 16.19892732 18.07463299 -22.31478309 C 16.47978740 17.64634339 -18.93394912 C 16.67115742 18.25926529 -20.17531099 C 16.78202177 20.45665607 -22.28930454 O 16.86421307 21.16952496 -23.29743907 H 17.06466320 17.51756806 -16.87543519 C 17.32587910 17.90017346 -17.85919848 C 17.79826758 19.12901031 -20.36009182 C 17.93528252 20.00810995 -21.48681974 H 18.11320147 18.72461875 -15.15136326 C 18.49247875 18.67252518 -18.02976845 C 18.84301900 19.12096322 -19.36324818 H 18.94546896 17.27032169 -15.78545908 C 19.03085292 18.35633644 -15.64894630 C 19.16592022 20.62891627 -21.72083482 N 19.26633985 19.01041513 -16.93108067 H 19.23532168 21.31181535 -22.56908683 H 19.48350803 20.84493331 -15.93294321 H 19.68221824 20.93141994 -17.70308234 H 19.88826521 18.56076491 -14.99333111 C 19.89480863 20.32646428 -16.81590723 C 20.16276527 19.56266833 -19.77367021 C 20.27778066 20.36210062 -20.92918482 H 20.50879972 17.27952987 -18.64319278 H 20.98777402 20.24224523 -16.69892720 H 21.24708333 20.75467029 -21.22608918 N 21.29786651 19.19091850 -19.07273391 C 21.41704936 17.86461023 -18.46559362 H 21.58476618 17.93217053 -17.37849044 H 22.26840126 17.33434829 -18.92418126 H 22.46907563 20.91077453 -19.42020345 C 22.57845432 19.81859483 -19.38381360 H 22.99191859 19.47310777 -20.35065668 H 23.29229516 19.56464637 -18.58901849 20 Lattice="35.053996319999996 0.0 0.0 0.0 35.053996319999996 0.0 0.0 0.0 35.053996319999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-318.56566242 molecule_idx=2585 crystal_idx=2243 pbc="F F F" H 16.07131466 18.66078626 -21.73583950 H 16.18736652 15.04668913 -17.07380318 O 16.28234626 18.23609059 -20.88400090 H 16.34721327 16.80077830 -18.93234426 H 16.96858270 14.61883004 -14.55521988 C 16.84335750 15.70098343 -16.50204998 C 17.24961793 15.46520384 -15.17643142 C 17.08692678 17.37445160 -18.36895326 C 17.26544381 18.97795194 -20.25301512 C 17.63830511 18.47183609 -18.94790565 C 17.36388296 16.88015362 -17.04617317 H 17.49374935 20.47816028 -21.75821636 C 18.07611700 16.47587317 -14.71903179 H 18.40013358 19.05307343 -18.42430599 C 17.81418204 20.09410410 -20.78952721 S 18.36778878 17.71412650 -15.89181406 O 18.40960186 15.66431987 -12.59477492 N 18.66018307 16.57406963 -13.40994945 H 18.58930276 20.63500420 -20.25205215 O 19.37890521 17.57183516 -13.17891285 20 Lattice="27.46669716 0.0 0.0 0.0 27.46669716 0.0 0.0 0.0 27.46669716" Properties=species:S:1:pos:R:3 dft_energy_ryd=-324.4498563 molecule_idx=2586 crystal_idx=2244 pbc="F F F" O 11.56378998 14.13756706 -14.10763973 O 12.16042397 15.05852719 -12.09889103 C 12.29892761 14.16971870 -13.13950371 H 12.91831627 15.00571010 -10.16671321 H 12.77673961 11.37148955 -15.24738067 C 13.29980748 14.93110114 -11.19056750 H 13.49081279 12.71042974 -17.14852007 C 13.43214963 12.23018071 -15.09166984 N 13.38399159 13.31914901 -12.84832220 H 13.60757431 12.77189771 -10.81967921 C 13.82556199 12.96343566 -16.14368163 H 13.98822801 15.76054285 -11.40129598 C 13.92807254 13.56397153 -11.51219610 C 13.94992768 12.37250093 -13.69152801 O 14.87587305 14.77292198 -17.21479653 C 14.68096225 14.15701022 -16.00092709 O 14.83815488 11.61640990 -13.28562687 H 15.02417922 13.58410433 -11.54733197 O 15.16458561 14.58924398 -14.95487581 H 15.43563511 15.55780133 -17.03256646 18 Lattice="26.16423012 0.0 0.0 0.0 26.16423012 0.0 0.0 0.0 26.16423012" Properties=species:S:1:pos:R:3 dft_energy_ryd=-281.20738139 molecule_idx=2587 crystal_idx=2245 pbc="F F F" H 10.39512552 12.01869433 -14.77650183 O 10.90977413 14.39860588 -15.00204922 C 11.36825166 11.90707073 -14.28860750 H 11.38350366 10.98416371 -13.69652462 N 11.49396212 14.29872254 -13.91368892 N 11.56962353 13.01828440 -13.35277497 O 11.97403509 15.23332737 -13.24498430 H 12.17135880 11.87985863 -15.03943301 H 12.30217191 13.61267638 -11.48629664 H 12.39985433 11.87081384 -11.86101554 C 12.53118747 12.88139655 -12.27193134 C 13.98726344 13.04253757 -12.75837941 O 14.32046568 12.86614292 -13.93674117 H 14.57177354 13.58431035 -10.83006368 N 14.87926281 13.35195766 -11.77005361 N 16.25391535 13.55042412 -12.02431698 H 16.33171174 14.26970763 -12.75410876 H 16.61451977 12.68906591 -12.45028906 27 Lattice="33.5629224 0.0 0.0 0.0 33.5629224 0.0 0.0 0.0 33.5629224" Properties=species:S:1:pos:R:3 dft_energy_ryd=-316.13938826 molecule_idx=2588 crystal_idx=2246 pbc="F F F" H 12.32003018 15.63082542 -17.62455231 C 13.17511378 15.70700947 -16.95930905 N 13.37437675 16.76254716 -16.10900002 N 14.11127283 14.75070467 -16.91247167 C 14.51356852 16.42852261 -15.50041464 H 15.04548532 17.00195544 -14.74650918 N 14.95756099 15.22921445 -15.95906375 H 15.99551941 13.47921798 -15.49887194 H 16.04033991 19.19183400 -17.35436811 C 16.20603962 14.54660139 -15.65100303 H 16.58782440 14.97676462 -14.71609166 H 16.88513294 14.20569263 -17.68569537 C 17.02221007 19.36728704 -16.92367517 N 17.30566111 20.14227118 -15.87581923 C 17.23461500 14.71013992 -16.76656197 H 17.38340103 17.80949283 -19.05346312 O 17.39981278 16.10944430 -17.01127265 H 18.18552263 14.24751720 -16.44137422 N 18.15761977 18.79736066 -17.40824345 H 18.55887147 15.67073696 -18.70599705 C 18.66184795 19.99187318 -15.75626709 C 18.30135878 17.79096051 -18.45180213 C 18.50878421 16.39486414 -17.87134166 H 19.25073025 20.49118818 -14.99278609 N 19.22853768 19.18131095 -16.65877390 H 19.15717383 18.05837558 -19.08665031 H 19.45352259 16.34822138 -17.30055498 37 Lattice="36.5192982 0.0 0.0 0.0 36.5192982 0.0 0.0 0.0 36.5192982" Properties=species:S:1:pos:R:3 dft_energy_ryd=-237.207245 molecule_idx=2589 crystal_idx=2247 pbc="F F F" H 14.24399444 19.80095107 -18.94608795 H 14.50690405 20.12330665 -21.36672503 H 14.97655000 17.96377083 -20.15955399 O 15.16993020 19.53787744 -18.79765479 C 15.53618909 19.76353426 -21.21677600 H 15.58807975 16.05143759 -19.39358499 C 15.62019457 18.84876094 -19.99706893 H 15.84669746 19.22280934 -22.12328757 H 16.19552803 20.63233096 -21.07619392 H 16.57858965 17.69597832 -17.75468118 C 16.63383222 15.98283339 -19.06055153 H 16.68013191 15.25346963 -18.23867705 C 17.05069256 18.39449134 -19.72402026 C 17.18032381 17.34358759 -18.60877133 H 17.23053912 15.58725509 -19.89811299 H 17.48225614 17.98460286 -20.65353318 H 17.54664601 17.72383342 -15.78677900 H 17.63925940 19.29111964 -19.46487150 H 18.57967521 19.28056316 -17.50141972 C 18.60941929 18.00501258 -15.77322718 C 18.65126815 17.22696771 -18.16780356 H 18.72255761 18.84872485 -15.07986521 H 18.81520410 16.25441588 -17.67471901 C 19.08243090 18.34233202 -17.19678472 H 19.17604089 17.14966621 -15.37458115 H 19.29382647 17.24655945 -19.06251149 H 20.39029493 19.97575832 -18.73234350 H 20.37967138 20.57683148 -16.29877254 C 20.60586659 18.64244657 -17.28590650 O 20.90555080 19.15449536 -18.62105469 H 20.95139616 19.27965324 -15.22523770 C 21.02623896 19.68654998 -16.24289185 H 21.23966866 16.67975960 -17.96908090 H 21.27166074 16.88497881 -16.19470214 C 21.46210148 17.38195017 -17.15565424 H 22.06536633 19.99078013 -16.42554743 H 22.52559404 17.65077532 -17.21113614 24 Lattice="34.30898856 0.0 0.0 0.0 34.30898856 0.0 0.0 0.0 34.30898856" Properties=species:S:1:pos:R:3 dft_energy_ryd=-256.36805022 molecule_idx=2590 crystal_idx=2248 pbc="F F F" H 13.02902783 16.56285993 -14.99766175 H 13.40990255 15.68170431 -17.30170659 C 14.04464541 16.40178145 -15.36035016 C 14.25756752 15.90675586 -16.65381838 H 14.96687952 17.04845290 -13.51384911 C 15.13455527 16.67258625 -14.52419178 C 15.55929856 15.67823233 -17.11119973 H 15.72943372 15.27424977 -18.11025718 C 16.44151840 16.45151690 -14.97435730 C 16.63719583 15.96609471 -16.26816524 H 17.30943312 16.63502599 -14.33951161 H 17.46000811 16.31273383 -19.52181915 H 17.88385307 18.33178652 -20.90964678 C 18.04941061 17.13924252 -19.12151768 C 18.29090560 18.27533167 -19.89981462 S 18.34174228 15.58832947 -16.80296426 C 18.57795255 17.07963272 -17.82835630 C 19.06680526 19.32539456 -19.39003173 O 19.22610045 15.74199765 -15.59775235 H 19.26087252 20.20543934 -20.00324941 C 19.36901453 18.10759498 -17.31328428 C 19.60897862 19.23859848 -18.10227412 H 19.78949886 17.99829460 -16.31257241 H 20.22797241 20.04893596 -17.71422074 24 Lattice="26.23477248 0.0 0.0 0.0 26.23477248 0.0 0.0 0.0 26.23477248" Properties=species:S:1:pos:R:3 dft_energy_ryd=-271.91716198 molecule_idx=2591 crystal_idx=2249 pbc="F F F" H 10.51979202 14.18186056 -13.09663866 H 10.65025224 12.67141229 -12.16390281 O 10.86733842 12.55682088 -15.04414137 C 11.20543758 13.37446978 -12.80717339 C 11.59062958 12.57674321 -14.04806760 H 12.00652969 14.29349446 -11.01589818 H 12.71350541 11.87597825 -10.13799425 C 12.38368529 13.90615080 -11.97463503 H 12.57850372 10.78482549 -13.52587719 C 12.86878514 11.75216081 -13.96674922 H 12.88290586 14.51623414 -14.60926732 O 12.87124634 11.64461546 -11.07048739 O 13.04219726 15.04773064 -12.57350540 H 13.22698927 11.56709327 -14.98715816 C 13.43283072 12.80226938 -11.72869815 C 13.64808248 14.75513799 -13.84881104 C 13.98332600 12.36037856 -13.08875137 H 14.15884082 15.67527965 -14.15987517 H 14.24879232 13.23448038 -11.12355341 C 14.64615451 13.59812304 -13.73761552 H 14.75885177 11.59482687 -12.91852099 O 15.12233000 13.33973788 -15.07239477 H 15.48150666 13.91984967 -13.08909715 H 15.90177619 12.76061579 -15.00147551 18 Lattice="26.93543328 0.0 0.0 0.0 26.93543328 0.0 0.0 0.0 26.93543328" Properties=species:S:1:pos:R:3 dft_energy_ryd=-292.62566158 molecule_idx=2592 crystal_idx=2250 pbc="F F F" H 10.96125717 13.01176940 -10.98449730 H 11.05618994 11.81091784 -13.19059457 C 11.74331941 13.24465502 -11.70628170 C 11.78727229 12.57193783 -12.92534468 O 11.79155372 11.50657535 -15.44290262 C 12.70941524 14.21716328 -11.41632674 H 12.68264885 14.74706122 -10.46398192 C 12.80295078 12.86978609 -13.83930577 N 12.82739719 12.10256250 -15.10717375 C 13.70598896 14.52057377 -12.34486276 C 13.77364030 13.85506963 -13.58165394 O 13.88942977 12.09609624 -15.75308469 H 14.43868390 15.29985893 -12.13512200 S 14.44945743 15.52774386 -15.62145409 C 14.81399891 14.31405076 -14.56045426 N 16.04229537 13.76831565 -14.40160064 H 16.16081113 12.92695387 -13.84372649 H 16.76189603 14.00711519 -15.07983844 21 Lattice="31.15236348 0.0 0.0 0.0 31.15236348 0.0 0.0 0.0 31.15236348" Properties=species:S:1:pos:R:3 dft_energy_ryd=-254.94599757 molecule_idx=2593 crystal_idx=2251 pbc="F F F" N 12.75340758 17.30687667 -12.21802481 N 13.47890945 18.38198303 -12.36163473 H 12.87551283 15.46334040 -13.14314263 N 13.26679473 16.39917982 -13.09449908 H 13.93532759 14.50897690 -14.96779274 N 14.45029233 18.20663787 -13.30320323 C 14.31446939 16.95531501 -13.76309170 C 14.81931747 15.05027097 -15.30990097 C 15.13121685 16.31448666 -14.78636527 H 15.34652978 13.47622034 -16.67603177 C 15.61683220 14.45655341 -16.29138484 C 16.27427462 16.98467398 -15.27566162 H 16.30808911 13.40267983 -18.82344331 H 16.51499482 17.96802968 -14.87394511 C 16.75117001 15.13565577 -16.76672914 C 17.07521564 16.40414914 -16.24803381 H 17.24128642 12.58665218 -17.51558393 C 17.27538325 13.36406762 -18.29599687 O 17.59879124 14.64799084 -17.72906173 H 17.96385933 16.91168719 -16.62238219 H 18.08003041 13.14627772 -19.00579564 31 Lattice="34.89317244 0.0 0.0 0.0 34.89317244 0.0 0.0 0.0 34.89317244" Properties=species:S:1:pos:R:3 dft_energy_ryd=-449.15554155 molecule_idx=2594 crystal_idx=2252 pbc="F F F" H 13.38036094 18.97806940 -19.95008128 H 14.30334354 17.38428038 -18.27389792 N 14.31192918 19.23331085 -20.25074879 H 14.43186066 19.83524939 -21.05897293 H 14.82334243 15.03120136 -17.81802520 N 15.15208337 15.42065549 -16.93403876 H 15.21790129 14.68571997 -16.22711488 C 15.27253236 17.66783330 -18.67629197 C 15.42046358 18.61690908 -19.74408410 C 16.41719520 16.03585162 -17.08879815 C 16.41818818 17.12458722 -18.16649022 N 16.58733930 18.94155111 -20.29174691 O 16.82936618 16.55012642 -15.80262432 O 17.47436394 15.09591527 -17.45170221 N 17.64288632 17.50366278 -18.65975078 C 17.74918795 18.37833538 -19.82602212 H 18.07155838 18.71477160 -15.87447611 C 18.27743121 16.55833682 -15.79349549 H 18.60762352 16.02835354 -14.88941109 C 18.64550035 15.84159135 -17.12105296 O 18.86569550 18.55703361 -20.31908810 C 18.88394046 17.96599846 -15.92085156 C 18.91063104 17.03614778 -18.06888781 H 19.44172297 18.07553143 -13.85509737 H 19.50683835 15.16839166 -17.06471983 O 19.51760754 18.01874134 -17.23091469 H 19.60787621 16.85435629 -18.89219508 C 19.92438100 18.24026562 -14.83830170 H 19.82569362 20.20313795 -14.85062757 O 20.53038941 19.53348359 -14.91579452 H 20.74879430 17.51862827 -14.94272396 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2595 crystal_idx=2252 pbc="F F F" H 4.58899957 4.36248058 -4.76189362 O 4.72568086 5.24399858 -5.15174889 H 5.68531956 5.39352084 -5.08635750 22 Lattice="36.1427724 0.0 0.0 0.0 36.1427724 0.0 0.0 0.0 36.1427724" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.48830406 molecule_idx=2596 crystal_idx=2253 pbc="F F F" H 17.06486024 14.66372063 -20.67308551 H 17.42633510 18.83349270 -21.78387334 H 17.79999987 17.17920115 -15.43737472 C 17.90608778 18.00017402 -16.14929510 S 17.85508687 16.02919555 -18.06534844 H 17.84678082 18.89786918 -13.52689064 C 17.95928525 17.67863102 -17.48715012 C 17.95252889 19.65691929 -14.30515067 C 17.98980656 19.32051935 -15.63106127 C 18.02527282 15.20125498 -20.71181464 H 18.09478834 20.14683010 -16.34540179 C 18.03416212 16.38062638 -19.78020667 C 18.05420179 21.04143640 -13.88868665 H 18.17261202 21.77321490 -14.73110595 O 18.02168430 21.43982600 -12.71482199 S 18.14389134 18.84227420 -18.78461700 H 18.18935249 15.52579190 -21.74601851 C 18.16767450 17.68771896 -20.11036800 C 18.32795782 18.27815590 -21.48171182 H 18.51423236 17.49363707 -22.22399355 H 18.81728604 14.48301149 -20.45011212 H 19.17249254 18.98287869 -21.50829154 19 Lattice="24.622723439999998 0.0 0.0 0.0 24.622723439999998 0.0 0.0 0.0 24.622723439999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-287.04506089 molecule_idx=2597 crystal_idx=2254 pbc="F F F" H 10.61533842 11.45316950 -11.40064499 H 10.59315929 10.32651416 -12.77889690 H 10.87163442 13.71118774 -14.12700688 C 11.21282407 11.05226407 -12.23204369 O 11.39759482 14.54774768 -14.26382385 N 11.53640164 12.17632869 -13.13290158 H 11.71465769 13.54397083 -11.57280756 H 12.09031889 11.81850317 -13.91955129 H 12.18809792 9.51964045 -11.00244593 C 12.31397800 13.23105473 -12.44773841 C 12.45550568 10.35704405 -11.66217168 C 12.41289596 14.46846828 -13.35786407 O 12.44521520 12.11168812 -9.62544848 H 13.12924902 9.98765425 -12.45072279 S 13.43317850 11.51392422 -10.59466205 O 13.28827394 15.31295110 -13.27062094 C 13.67578726 12.78569966 -11.91788464 H 14.20279182 13.62055873 -11.43773326 H 14.31893676 12.35746983 -12.70087042 23 Lattice="29.6984394 0.0 0.0 0.0 29.6984394 0.0 0.0 0.0 29.6984394" Properties=species:S:1:pos:R:3 dft_energy_ryd=-282.93932963 molecule_idx=2598 crystal_idx=2255 pbc="F F F" H 11.26237352 15.04131668 -12.16453592 H 11.47264266 14.02987483 -13.62114981 C 12.00066562 14.57957430 -12.82472564 H 12.58998563 13.84309640 -12.25507849 S 12.60727413 17.27833727 -13.20496883 C 12.88466341 15.65186020 -13.42219906 H 13.36064326 13.33374122 -15.03024607 N 13.92418705 15.18868726 -14.16311797 C 14.18689980 13.77255695 -14.44898518 H 14.28081479 13.20286772 -13.51426506 H 14.32358669 16.75264032 -15.55934816 C 14.84539035 16.09519526 -14.84538911 H 15.36721973 16.75263584 -14.13145295 H 15.40999515 13.20286732 -16.17655725 C 15.50388166 13.77257680 -15.24179660 N 15.76678473 15.18872265 -15.52781317 H 16.33016758 13.33373811 -14.66056817 C 16.80602364 15.65181103 -16.26852285 S 17.08354111 17.27834179 -16.48583895 H 17.10082766 13.84310417 -17.43572331 C 17.69016701 14.57958946 -16.86610446 H 18.21816526 14.02988194 -16.06967120 H 18.42841512 15.04129830 -17.52625731 12 Lattice="19.39422744 0.0 0.0 0.0 19.39422744 0.0 0.0 0.0 19.39422744" Properties=species:S:1:pos:R:3 dft_energy_ryd=-163.0394399 molecule_idx=2599 crystal_idx=2256 pbc="F F F" O 8.11751902 10.94331767 -11.26279188 H 8.68941642 8.25601139 -10.71302755 C 8.87421762 10.38539102 -10.47764388 H 9.09162566 11.88274301 -8.98249313 N 9.34362749 10.94259414 -9.28301874 C 9.49422672 8.99235934 -10.59225258 H 9.94905722 8.00193684 -8.66187754 H 10.09700803 8.96347034 -11.50979057 C 10.21089519 10.12561173 -8.54883026 C 10.32706153 8.80412675 -9.31022244 O 10.75222116 10.44256465 -7.49711109 H 11.38813507 8.59488424 -9.49595138 30 Lattice="30.500442 0.0 0.0 0.0 30.500442 0.0 0.0 0.0 30.500442" Properties=species:S:1:pos:R:3 dft_energy_ryd=-293.01996348 molecule_idx=2600 crystal_idx=2257 pbc="F F F" O 11.88363479 15.58679574 -13.85296038 H 12.58314523 13.35022894 -15.01645307 C 12.96652571 15.28523149 -14.38941521 H 12.84569699 17.36542355 -13.60084978 N 13.28363222 14.08441974 -14.94638657 H 13.80198773 17.11154558 -16.54718890 O 13.77782952 17.50143263 -13.89788713 C 14.12186540 16.27262880 -14.52211436 H 14.10451466 12.41984387 -16.91024938 H 14.27377797 14.83137809 -17.62018001 C 14.49492968 16.44606808 -16.02224724 C 14.59999726 13.93946662 -15.61354852 H 14.78113826 11.89559116 -15.47588680 C 14.78530699 15.05231609 -16.67473092 N 14.79735824 12.62829062 -16.18851058 H 15.45328903 15.66292944 -12.87345252 C 15.45281608 15.69465890 -13.96870365 C 15.74417893 14.28894483 -14.62632675 H 15.89284585 13.49739025 -13.87932872 C 16.02614591 16.76948677 -16.03653977 C 16.31393877 15.36672684 -16.68895078 H 16.36605316 17.66760815 -16.56242511 C 16.55653449 16.60118481 -14.58645205 H 16.72076079 17.53729950 -14.04140356 H 16.84750816 15.33270814 -17.64473979 C 16.97568832 14.56914470 -15.52707723 H 17.52152515 13.67091672 -15.83310993 C 17.75636710 15.65197915 -14.75890501 H 18.16903673 15.29349558 -13.80472549 H 18.56881361 16.09170792 -15.35609364 15 Lattice="26.192648159999997 0.0 0.0 0.0 26.192648159999997 0.0 0.0 0.0 26.192648159999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-278.91380818 molecule_idx=2601 crystal_idx=2258 pbc="F F F" S 11.51394522 9.00407756 -13.87605794 H 11.48004373 14.31816197 -14.24311740 O 12.19452838 11.61386354 -13.57621858 H 12.42345911 16.84903258 -13.73729570 C 12.35719086 14.59799821 -13.67052454 C 12.43512049 10.24441107 -13.34193909 C 12.85372188 15.90968670 -13.40733846 C 13.22477224 13.72662510 -13.05167254 C 13.22967911 12.29701140 -12.95700461 N 13.58339338 10.26121927 -12.59902522 C 13.98624379 15.75248278 -12.65406875 H 14.06780831 9.43527746 -12.26492606 N 14.09228930 11.51443484 -12.35749032 O 14.23910489 14.42068411 -12.42280290 H 14.70514901 16.44148307 -12.22696749 26 Lattice="36.983882879999996 0.0 0.0 0.0 36.983882879999996 0.0 0.0 0.0 36.983882879999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-230.95094237 molecule_idx=2602 crystal_idx=2259 pbc="F F F" H 14.86968718 15.25793329 -20.32396333 H 15.60626743 16.15859064 -18.10225003 H 15.73703254 16.28805475 -22.42212532 C 15.58530082 16.07933708 -20.27238878 C 15.99821614 16.56860906 -19.03307095 C 16.07678794 16.65422591 -21.45301462 O 16.41777701 18.17681402 -16.70226340 C 16.92783751 17.62002584 -18.95965352 C 16.99594603 17.70688792 -21.39037559 C 17.42986489 18.17950345 -20.14828204 H 17.36722178 18.16622890 -22.30789320 C 17.26421691 18.19712196 -17.61444015 H 17.83210671 20.21039194 -15.96056781 H 18.13797437 19.00600164 -20.09030608 C 18.59698925 18.82058074 -17.41391899 C 18.72637145 19.87170372 -16.48506841 H 19.67466612 17.53144241 -18.77546888 C 19.75316556 18.36600724 -18.07855276 C 19.95356684 20.47832031 -16.25975400 H 20.03618598 21.31160634 -15.55856874 C 20.99469357 18.94368478 -17.83505092 C 21.10989824 20.02518663 -16.93557358 H 21.88622387 18.55988071 -18.33530606 H 22.34712716 21.51786260 -16.24501306 N 22.34527155 20.60136478 -16.68048339 H 23.07892126 20.45195155 -17.36596448 15 Lattice="25.258821840000003 0.0 0.0 0.0 25.258821840000003 0.0 0.0 0.0 25.258821840000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-312.50823057 molecule_idx=2603 crystal_idx=2260 pbc="F F F" O 10.62214106 13.39581277 -13.94607874 H 11.27938626 10.64655677 -11.07417126 S 11.86715924 12.81409487 -14.38304027 O 12.01654910 12.23970502 -15.69197684 O 12.26595123 11.62848331 -13.30359702 C 12.34035644 10.93303377 -11.02409676 H 12.58842301 11.26591407 -10.00965587 C 12.62034508 12.01668816 -12.00645206 H 12.93545045 10.03843374 -11.26487482 N 13.15790545 13.83219470 -14.08829222 C 13.17987025 13.21766317 -11.74268560 H 13.44809969 13.46711967 -10.72017117 C 13.54400337 14.19546493 -12.76753043 H 13.36195773 14.51132240 -14.82490927 O 14.19708329 15.22219433 -12.57714922 34 Lattice="39.70783404 0.0 0.0 0.0 39.70783404 0.0 0.0 0.0 39.70783404" Properties=species:S:1:pos:R:3 dft_energy_ryd=-223.86744615 molecule_idx=2604 crystal_idx=2261 pbc="F F F" H 16.11422585 17.22058467 -19.27514651 H 16.80268369 20.72586778 -17.81043497 C 17.18013539 17.04680231 -19.06424944 H 17.40488403 16.19545339 -21.15890234 H 17.26621169 16.51383097 -18.10577213 C 17.85495133 20.45554372 -17.63370215 H 17.89711810 19.98934472 -16.63759526 C 17.99614669 16.38539727 -20.25068680 C 18.09527905 18.25814909 -19.20775414 H 18.20568028 22.64156510 -17.91675038 C 18.38310890 19.51464966 -18.70777857 H 18.53301671 15.46378514 -19.98005213 C 18.78957023 21.73220247 -17.70515521 C 18.84308719 17.65259359 -20.27518641 H 19.29840000 21.90193041 -16.74382181 C 19.48424273 20.14847832 -19.33139277 C 19.78551026 21.43158855 -18.81569160 C 19.91710879 18.27120151 -20.88689385 C 20.21838176 19.55410960 -20.37132895 H 20.40432693 17.80079075 -22.95889764 C 20.85981583 22.05018686 -19.42767168 C 20.91318175 17.97050313 -21.99760677 H 21.16969730 24.23895736 -19.72267338 C 21.31967118 20.18788680 -20.99511061 H 21.49704027 17.06116333 -21.78597536 C 21.60747959 21.44486922 -20.49482136 C 21.70655043 23.31723316 -19.45206487 H 21.80560185 19.71338097 -23.06513463 C 21.84774295 19.24721678 -22.06897280 H 22.43651244 23.18890267 -21.59696554 H 22.29785091 23.50727332 -18.54380355 C 22.52250802 22.65585656 -20.63843752 H 22.90004626 18.97685475 -21.89228548 H 23.58852092 22.48213515 -20.42757276 19 Lattice="29.504752200000002 0.0 0.0 0.0 29.504752200000002 0.0 0.0 0.0 29.504752200000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-218.9935944 molecule_idx=2605 crystal_idx=2262 pbc="F F F" H 11.90330387 13.77024103 -13.44544530 C 12.95698718 13.51445531 -13.45217974 H 13.09240636 11.74139683 -12.06674392 H 13.30096503 17.81479968 -16.82666462 N 13.40682002 16.15753263 -15.58502604 C 13.59019564 12.44613542 -12.72483000 C 13.95143216 14.16338214 -14.15481447 C 13.98245680 17.07687525 -16.39818459 C 14.25488801 15.26004852 -15.06344881 C 14.94429775 12.46464484 -13.00287895 N 15.15884644 13.51529071 -13.87849035 C 15.34741753 17.13153156 -16.70988790 C 15.65207046 15.23519053 -15.31417906 H 15.71811132 17.90651167 -17.37905511 H 15.76336603 11.84620508 -12.65565870 C 16.21897652 16.18121007 -16.15281436 C 16.27105997 14.10472778 -14.56166803 H 17.28884244 16.18143224 -16.36109167 O 17.43226600 13.72309829 -14.50164806 16 Lattice="25.1510238 0.0 0.0 0.0 25.1510238 0.0 0.0 0.0 25.1510238" Properties=species:S:1:pos:R:3 dft_energy_ryd=-300.28157332 molecule_idx=2606 crystal_idx=2263 pbc="F F F" O 10.15762415 11.18724420 -12.55694946 H 10.82417317 14.29934963 -12.96667595 H 11.42416806 13.34276436 -14.35567792 S 11.44475259 10.73418125 -13.08607383 O 11.63153208 10.89828390 -14.53070688 C 11.71481219 14.02278542 -13.54499049 O 12.02621208 9.53256107 -12.47744871 H 12.20714976 14.91728156 -13.94196437 C 12.59639946 11.98955021 -12.42101485 N 12.66233094 13.31353853 -12.67403521 N 13.59058915 11.70413841 -11.55789104 C 13.71924722 13.86677319 -11.95565910 H 13.73272073 10.74399207 -11.24238983 H 13.96486363 14.92015583 -12.01596431 C 14.30784333 12.84953128 -11.25215024 H 15.16103294 12.84332061 -10.58585934 25 Lattice="36.15340932 0.0 0.0 0.0 36.15340932 0.0 0.0 0.0 36.15340932" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.58316755 molecule_idx=2607 crystal_idx=2264 pbc="F F F" H 15.73173058 16.36059718 -15.58881253 H 16.28523327 17.23830966 -13.34200819 C 16.66408116 16.90533122 -15.43217907 S 17.08386759 16.34161624 -18.04368154 H 16.73153613 18.75464411 -19.78349815 C 16.97743056 17.40405778 -14.16753122 H 17.14945093 18.85972665 -22.41268968 C 17.54786396 17.10159803 -16.51071026 C 17.78203247 18.62662871 -19.48917328 H 17.99297546 16.56851642 -20.18341877 C 18.16404417 18.11789300 -13.95919135 C 18.21810896 18.64959606 -22.28869613 C 18.15137896 17.15990002 -19.27058850 O 18.42316116 20.83201129 -20.81641163 H 18.40506426 18.50858467 -12.97090710 H 17.96608730 19.22911974 -18.58805312 H 18.79539879 19.11842747 -23.09452929 H 18.42206772 17.57329440 -22.25402412 C 18.73744098 17.81965782 -16.30432808 S 18.79425380 19.42157145 -20.76764155 C 19.03516026 18.32428413 -15.03303505 H 19.20989404 17.05960942 -18.99611117 H 19.44276681 17.98218539 -17.11844529 H 19.96302451 18.87729587 -14.88770470 O 20.18594968 19.02554674 -20.55663372 21 Lattice="31.137228359999998 0.0 0.0 0.0 31.137228359999998 0.0 0.0 0.0 31.137228359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-393.92893092 molecule_idx=2608 crystal_idx=2265 pbc="F F F" O 12.82235598 16.15622050 -17.26971629 H 13.67672761 16.08322633 -19.46217224 C 13.98559081 16.30245281 -17.60620893 O 14.43941128 16.31447358 -18.88835395 H 14.90245032 17.57859226 -16.14510996 C 15.11346194 16.61410156 -16.62830000 S 15.14693022 15.34159680 -15.31879979 O 14.99475783 13.91517197 -17.12900770 H 14.91945583 17.24582916 -13.81918047 H 15.84447686 14.20489354 -11.69245063 O 15.64699418 14.53965267 -12.59454347 C 15.72961060 16.51597419 -13.96571442 H 16.09640463 16.63392106 -17.11191607 C 16.00705983 15.86137028 -12.62361193 C 16.24915177 13.65457800 -16.90518147 O 16.48921266 16.45427886 -11.67342701 C 16.70232089 14.47104282 -15.65746204 H 16.93677601 13.84546247 -14.78655379 H 16.62938187 17.06399148 -14.27568302 O 17.04761259 12.92095082 -17.49761329 H 17.51875092 15.18111352 -15.84788818 13 Lattice="24.36902496 0.0 0.0 0.0 24.36902496 0.0 0.0 0.0 24.36902496" Properties=species:S:1:pos:R:3 dft_energy_ryd=-362.68047672 molecule_idx=2609 crystal_idx=2266 pbc="F F F" N 8.82416504 11.64869134 -12.68887224 S 8.92668662 10.41019265 -11.69947966 S 9.89197791 12.74638626 -13.21959480 N 10.29857460 10.04619143 -11.02632861 N 11.39351913 12.65860068 -12.73614602 S 11.84362558 10.51452017 -10.96704811 C 12.16617894 11.91852408 -11.96774474 H 13.60889979 13.60440500 -13.56372364 C 13.62801142 12.24175929 -11.87093047 H 14.04107609 14.33499255 -12.00969965 C 14.16020083 13.43390306 -12.63185718 O 14.35208639 11.52525859 -11.16381470 H 15.22922530 13.28080260 -12.81898786 28 Lattice="42.00096348 0.0 0.0 0.0 42.00096348 0.0 0.0 0.0 42.00096348" Properties=species:S:1:pos:R:3 dft_energy_ryd=-454.39725698 molecule_idx=2610 crystal_idx=2267 pbc="F F F" H 15.95567317 -21.68085319 20.30807777 H 16.88601414 -20.23193102 22.14967646 C 17.02880233 -21.52542581 20.41589900 C 17.54761997 -20.72959780 21.44041222 H 17.55539381 -22.74104659 18.69678311 C 17.91983092 -22.12264811 19.52015645 C 18.93093725 -20.57998225 21.54764037 H 19.37551049 -19.97173027 22.33109626 N 19.25700911 -21.98883412 19.61262249 C 19.74169081 -21.24376579 20.62429447 C 21.26744919 -21.18537880 20.65754038 H 21.09384865 -20.95542763 18.61108263 N 21.04368699 -21.99716326 23.32733819 N 21.79405325 -20.36197999 21.75414656 H 21.64207249 -22.22357257 20.76003223 N 21.69689503 -20.62216180 19.36360960 N 21.10253162 -22.29634486 24.66214130 C 21.75577981 -20.92416225 23.01387429 H 22.70572213 -19.95700248 21.49670599 C 21.85435554 -21.46516746 25.33845955 S 22.57773001 -20.19748008 24.38169477 H 22.02357816 -21.54219955 26.40987997 C 23.02481677 -20.45590600 19.05753467 S 23.64245731 -20.50159172 17.41676017 N 23.96151506 -20.19168758 19.96238443 N 25.20113056 -20.01971633 19.41447843 C 25.20396062 -20.14077242 18.11249018 H 26.09704022 -20.03357571 17.50029349 28 Lattice="42.00096348 0.0 0.0 0.0 42.00096348 0.0 0.0 0.0 42.00096348" Properties=species:S:1:pos:R:3 dft_energy_ryd=-454.39725698 molecule_idx=2611 crystal_idx=2267 pbc="F F F" H 15.95567317 -20.31108291 20.30807777 H 16.88601414 -21.76000508 22.14967646 C 17.02880233 -20.46651029 20.41589900 C 17.54761997 -21.26233830 21.44041222 H 17.55539381 -19.25088951 18.69678311 C 17.91983092 -19.86928799 19.52015645 C 18.93093725 -21.41195385 21.54764037 H 19.37551049 -22.02020583 22.33109626 N 19.25700911 -20.00310198 19.61262249 C 19.74169081 -20.74817031 20.62429447 C 21.26744919 -20.80655730 20.65754038 H 21.09384865 -21.03650847 18.61108263 N 21.04368699 -19.99477284 23.32733819 N 21.79405325 -21.62995611 21.75414656 H 21.64207249 -19.76836353 20.76003223 N 21.69689503 -21.36977430 19.36360960 N 21.10253162 -19.69559124 24.66214130 C 21.75577981 -21.06777385 23.01387429 H 22.70572213 -22.03493362 21.49670599 C 21.85435554 -20.52676864 25.33845955 S 22.57773001 -21.79445602 24.38169477 H 22.02357816 -20.44973655 26.40987997 C 23.02481677 -21.53603010 19.05753467 S 23.64245731 -21.49034438 17.41676017 N 23.96151506 -21.80024852 19.96238443 N 25.20113056 -21.97221977 19.41447843 C 25.20396062 -21.85116368 18.11249018 H 26.09704022 -21.95836039 17.50029349 13 Lattice="24.188091479999997 0.0 0.0 0.0 24.188091479999997 0.0 0.0 0.0 24.188091479999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-198.86443315 molecule_idx=2612 crystal_idx=2268 pbc="F F F" H 10.56532893 13.12323963 -13.47164747 H 10.97283764 10.64067626 -13.72631902 C 11.32083026 13.10607927 -12.68723847 H 11.35799529 15.24413134 -12.10171511 C 11.69343075 10.64276152 -12.90416171 C 11.74634881 14.23833692 -11.95555962 C 11.96090820 11.92889715 -12.30596351 N 12.15461531 9.45888281 -12.63667458 C 12.71399951 13.91987628 -11.02185276 O 13.08286401 9.49900451 -11.56726904 S 13.09927907 12.24715487 -11.02760314 H 13.21326592 14.58917780 -10.32679839 H 13.31359915 8.55708442 -11.46250001 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2613 crystal_idx=2269 pbc="F F F" H 4.49359348 4.41895694 -5.19490617 O 4.81703836 5.19728266 -4.70773537 H 5.68936816 5.38376041 -5.09735846 27 Lattice="28.11126276 0.0 0.0 0.0 28.11126276 0.0 0.0 0.0 28.11126276" Properties=species:S:1:pos:R:3 dft_energy_ryd=-295.74960255 molecule_idx=2614 crystal_idx=2269 pbc="F F F" H 11.40386530 13.90752280 -12.58463680 H 11.67494034 15.33867324 -11.83463273 N 11.59877017 14.89848896 -12.75603621 H 12.28392769 12.55247037 -15.52599314 H 11.99397729 14.84190366 -15.38571184 O 12.36959322 12.93278410 -14.63125584 C 12.78227857 14.31110117 -14.81983986 C 12.89267116 14.98493035 -13.44706824 H 13.08747473 16.05089843 -13.66351639 H 13.23535970 13.97587738 -17.43820386 O 13.82637929 13.18091682 -12.10002153 H 14.18555592 12.75074411 -16.81818786 C 14.09917718 14.49624809 -12.61830235 C 14.11460237 14.40099917 -15.59924904 N 14.09205103 13.76467879 -16.92190511 H 14.22830025 15.19881434 -11.76978372 H 14.33288125 15.47539200 -15.73854321 H 14.31730559 12.21488990 -14.18755068 H 14.67284999 12.92290729 -11.67350556 O 15.16712927 12.36891887 -14.66038029 C 15.28301546 13.80426652 -14.79231018 C 15.42789978 14.48611602 -13.41489939 H 15.72032176 15.53449066 -13.59047161 H 16.20954139 13.95893762 -15.36592985 H 16.68893228 12.91277092 -13.00738299 N 16.45555980 13.81610410 -12.58510370 H 17.30821059 14.37072563 -12.52214935 16 Lattice="24.591341879999998 0.0 0.0 0.0 24.591341879999998 0.0 0.0 0.0 24.591341879999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-157.86218513 molecule_idx=2615 crystal_idx=2270 pbc="F F F" H 10.30598157 11.09730347 -12.96592393 H 10.42698737 14.47348524 -12.41311866 H 11.14294725 11.77950171 -14.36906531 C 11.26771827 11.50519752 -13.31115549 C 11.31982897 13.94316603 -12.09753067 C 11.69858446 12.67823462 -12.47582861 H 12.08838745 9.53655723 -12.66544992 C 12.33770099 14.43570476 -11.20037702 H 12.34193002 15.40845226 -10.71652286 C 12.42303794 10.48232982 -13.11287676 N 12.90944925 12.39595629 -11.84318348 H 12.93675744 10.22863479 -14.04992019 C 13.31030374 13.46762893 -11.05742456 C 13.43442276 11.12900647 -12.15994897 H 14.23163608 13.42944947 -10.48812281 O 14.48744968 10.67251459 -11.73667398 31 Lattice="45.9811296 0.0 0.0 0.0 45.9811296 0.0 0.0 0.0 45.9811296" Properties=species:S:1:pos:R:3 dft_energy_ryd=-304.40235805 molecule_idx=2616 crystal_idx=2271 pbc="F F F" H 17.24492265 22.62934074 21.04872616 C 18.23675044 22.88922531 20.68853926 H 18.41040186 22.04959557 18.60581154 C 18.83511078 22.59376659 19.44140661 N 19.05779163 23.60378376 21.47937596 C 20.09256873 23.17713637 19.51018055 N 20.17912188 23.77645277 20.73553866 H 20.91296437 23.22076127 18.80118752 H 20.99269047 25.29073584 21.90448382 H 21.13207337 21.67646768 21.76557066 C 21.33862015 24.42817004 21.31961302 C 21.93674395 22.14785455 22.32852337 H 21.96798683 24.80750318 20.50123956 C 22.16819895 23.52395466 22.21811834 H 22.60201158 20.33664605 23.30846621 C 22.75171439 21.41024708 23.18987921 N 23.14572881 24.15998133 22.89097832 C 23.75876225 22.05851678 23.90790204 C 23.92137239 23.43552018 23.71932612 H 24.39612612 21.51852655 24.60676191 H 24.50504041 24.98178188 25.09593940 C 24.98815092 24.24224538 24.44273155 N 25.51147399 23.12079842 26.53274475 H 25.58806970 24.78956081 23.70204691 N 25.87614795 23.43894933 25.26506197 H 26.41979317 21.87668967 27.96548091 C 26.46681259 22.27248411 26.95449474 C 27.01919550 22.80028022 24.87263215 H 27.43534213 22.94715295 23.88095900 C 27.43593524 22.03446652 25.95250077 H 28.31919758 21.40822509 26.01059971 12 Lattice="26.171585999999998 0.0 0.0 0.0 26.171585999999998 0.0 0.0 0.0 26.171585999999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.10036512 molecule_idx=2617 crystal_idx=2272 pbc="F F F" S 10.82289836 9.55147096 -13.04694089 S 11.29146702 12.32837856 -14.29308271 C 11.62480657 10.98609273 -13.16890250 N 12.69778497 11.40642339 -12.42374349 C 12.62302662 13.24626645 -13.59906797 H 13.09194412 10.81442973 -11.69565118 S 13.01555095 14.83682131 -14.19791305 N 13.26349164 12.63458555 -12.63126453 H 14.13104734 15.17196269 -12.07576993 C 14.43248037 15.22579416 -13.12855602 H 14.72686601 16.24833819 -13.39606016 H 15.25482013 14.52562038 -13.31923153 28 Lattice="37.00277532 0.0 0.0 0.0 37.00277532 0.0 0.0 0.0 37.00277532" Properties=species:S:1:pos:R:3 dft_energy_ryd=-344.51753075 molecule_idx=2618 crystal_idx=2273 pbc="F F F" H 15.42542052 19.22730534 -19.60299207 H 15.48206805 22.02759511 -17.81294272 O 15.49008414 18.45619291 -20.25263786 H 16.11968054 16.18912591 -21.25043868 N 16.18797762 20.15013607 -18.42647671 C 16.35308548 21.39836796 -17.96720858 C 16.64160156 17.79813316 -19.94234181 C 16.87600479 16.56148179 -20.56029873 N 17.45286062 19.62532124 -18.51906409 C 17.62194910 18.31574823 -19.05209816 C 17.71687318 21.69133528 -17.75979254 C 18.03400415 15.83392538 -20.30706463 H 18.15359700 22.61211234 -17.39039098 H 18.19874543 14.87660715 -20.80567555 C 18.39562737 20.54210811 -18.12543486 C 18.76573950 17.53909509 -18.74797231 C 18.97803742 16.30849901 -19.38984287 N 19.32587675 18.19584097 -16.48702034 H 19.45448989 20.31687363 -18.13461584 N 19.71229084 17.97314143 -17.77593662 O 20.12939823 15.60792522 -19.07175766 H 20.08920921 14.74248538 -19.51884835 H 20.39112079 18.93550572 -14.83740779 C 20.42771969 18.67845658 -15.89187753 C 21.02463415 18.30600068 -17.99581171 H 21.47866549 18.17088267 -18.97107693 C 21.51929120 18.77330811 -16.78974887 H 22.52625051 19.11879280 -16.58552827 21 Lattice="30.25822716 0.0 0.0 0.0 30.25822716 0.0 0.0 0.0 30.25822716" Properties=species:S:1:pos:R:3 dft_energy_ryd=-530.76428254 molecule_idx=2619 crystal_idx=2274 pbc="F F F" O 11.82466654 13.76161478 -15.35051091 O 11.93204758 15.48838368 -16.69250448 N 12.48493538 14.71516868 -15.85218422 H 12.85383171 13.04603343 -14.33006381 H 13.06322551 16.47759320 -17.04319422 O 13.78826633 13.02129184 -13.94507664 C 13.83826950 14.91890372 -15.47787642 O 14.01797445 16.82840014 -16.92958949 C 14.44728408 14.02472930 -14.52713194 C 14.58191663 16.01536623 -16.04602693 C 15.78058612 14.23149758 -14.18912944 C 15.93530726 16.19678330 -15.64803136 O 16.19988361 18.19361034 -16.82634835 N 16.41858170 13.31521772 -13.20771173 O 16.63593426 12.16036888 -13.58833441 C 16.54565194 15.27893773 -14.72246518 N 16.71587478 17.31078747 -16.14655523 O 16.67304636 13.79146368 -12.09667428 O 17.81399896 15.37791008 -14.34881760 O 17.95949522 17.34146278 -15.83675265 H 18.17296501 16.18821837 -14.87876374 22 Lattice="25.41546504 0.0 0.0 0.0 25.41546504 0.0 0.0 0.0 25.41546504" Properties=species:S:1:pos:R:3 dft_energy_ryd=-168.44556092 molecule_idx=2620 crystal_idx=2275 pbc="F F F" H 10.05130994 10.36205930 -12.16048193 H 10.34379929 10.79995814 -14.30966648 N 11.00086351 11.58069776 -14.20052381 N 10.69802771 11.08860430 -11.86258821 H 10.32907005 11.62161061 -11.07583704 C 11.15833949 11.87337604 -12.94439002 H 11.70498963 13.84899979 -14.48208413 N 11.83718561 13.02802423 -12.56084408 H 12.23654851 12.43247065 -10.56663794 C 12.39867559 13.86664162 -13.63476553 H 12.46165502 14.89337583 -13.23345560 C 12.69021850 13.03724958 -11.35910626 H 12.73389060 14.08099980 -11.00495877 H 13.68210740 12.36454239 -14.46802105 C 13.79392811 13.37482837 -14.04643531 H 14.04649556 11.46871713 -11.95590007 C 14.10941829 12.53283456 -11.67582263 H 14.20407384 14.02167838 -14.83738121 H 14.73342211 12.60087359 -10.77063401 C 14.72750553 13.34739985 -12.82476038 H 14.89236949 14.38199439 -12.47533523 H 15.71174326 12.93870093 -13.09600730 15 Lattice="23.46795612 0.0 0.0 0.0 23.46795612 0.0 0.0 0.0 23.46795612" Properties=species:S:1:pos:R:3 dft_energy_ryd=-227.31408998 molecule_idx=2621 crystal_idx=2276 pbc="F F F" O 9.44878476 11.73146999 -11.94199571 H 9.66037993 11.73143595 -13.47380087 H 10.04793651 11.73147062 -9.58203522 O 10.22684914 11.73143289 -14.33549353 N 10.69626275 11.73146986 -11.54390923 C 10.94741580 11.73146633 -10.19214956 C 11.50882017 11.73147030 -13.94074053 C 11.75322697 11.73147181 -12.44363872 C 12.24174578 11.73145540 -9.70467317 H 12.38883737 11.73144622 -8.62549817 O 12.46311420 11.73149682 -14.71249767 C 13.06146193 11.73146601 -11.95649986 C 13.32731758 11.73145384 -10.59044506 H 13.84882479 11.73146912 -12.70904510 H 14.35093951 11.73144208 -10.21949476 29 Lattice="43.311633119999996 0.0 0.0 0.0 43.311633119999996 0.0 0.0 0.0 43.311633119999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-485.06906242 molecule_idx=2622 crystal_idx=2277 pbc="F F F" H 16.84213305 20.95617650 17.06211514 O 17.37640894 22.89702140 18.17244006 O 17.61626974 20.69902807 17.60707404 C 17.97514449 21.83377174 18.29762915 H 18.95501490 23.61717183 20.00812658 C 19.14009689 21.61712831 19.20045879 C 19.51075069 22.68042153 20.04495386 H 19.53839322 19.58731583 18.58516789 C 19.84620321 20.39900764 19.24166492 O 20.18312191 23.94324841 23.11984415 C 20.57175666 22.47940856 20.91014539 C 20.92295228 20.22424462 20.11473128 S 21.19398422 23.65910443 22.10878645 C 21.29306449 21.27222267 20.96792939 H 21.45767608 19.27462207 20.14130403 O 21.87044018 24.75961634 21.43300830 C 22.39946369 22.48229987 22.72323261 C 22.35258096 21.28224811 21.98941767 H 23.29125022 23.61133752 24.35213304 C 23.27731968 22.68799835 23.77323742 C 23.25838017 20.26188232 22.30765548 H 23.25837989 19.32752120 21.74631826 C 24.16870912 21.64823199 24.09825519 C 24.16116418 20.45025626 23.35695802 H 24.86548627 19.66257750 23.61795442 C 25.08876164 21.86828432 25.24905427 O 25.12436066 22.88846770 25.92969998 O 25.91214017 20.79250675 25.48965152 H 26.45991692 21.04820271 26.26237733 9 Lattice="19.40571108 0.0 0.0 0.0 19.40571108 0.0 0.0 0.0 19.40571108" Properties=species:S:1:pos:R:3 dft_energy_ryd=-255.78069944 molecule_idx=2623 crystal_idx=2278 pbc="F F F" H 7.18541018 9.42879008 -9.28436641 H 7.95162688 10.78571828 -8.48513401 N 8.00985236 9.99069769 -9.11288752 C 9.21975661 9.65731562 -9.62542090 S 9.28693777 8.21346153 -10.66575404 N 10.28670374 10.36830549 -9.36915322 S 11.30802855 8.42001869 -10.98856914 C 11.47468453 9.96782935 -9.93317902 O 12.57980662 10.47067044 -9.83834297 14 Lattice="23.055921 0.0 0.0 0.0 23.055921 0.0 0.0 0.0 23.055921" Properties=species:S:1:pos:R:3 dft_energy_ryd=-222.77186454 molecule_idx=2624 crystal_idx=2279 pbc="F F F" O 9.79505230 10.39223006 -12.18796021 H 9.87446543 8.76588496 -10.22862942 H 10.42266611 12.04712566 -13.38273884 C 10.62933795 10.38127705 -11.25010140 N 10.59933537 9.47374907 -10.23109758 H 11.30836395 9.50038525 -9.50366334 N 11.27177971 12.61726534 -13.30683948 H 11.21891181 13.56947016 -13.65383652 C 11.70788856 11.36769778 -11.18938421 C 11.92103693 12.38357987 -12.12588454 N 12.66057433 11.47240725 -10.19991822 N 13.00123239 13.04802744 -11.63214091 N 13.44533416 12.48039609 -10.44424199 H 13.49350217 13.84998526 -12.01304458 24 Lattice="27.99727308 0.0 0.0 0.0 27.99727308 0.0 0.0 0.0 27.99727308" Properties=species:S:1:pos:R:3 dft_energy_ryd=-271.96264699 molecule_idx=2625 crystal_idx=2280 pbc="F F F" H 11.65067427 12.23876569 -14.92944073 O 11.90451643 12.94706675 -15.56911280 H 12.30038701 15.10173720 -14.19260216 H 12.76985424 14.54021095 -12.02130881 O 12.82013405 11.76214332 -13.40071335 C 13.19237877 13.37295753 -15.14028959 C 13.16210397 14.90503488 -14.84836783 H 13.02889100 15.45852900 -15.78648438 C 13.56749372 12.64028918 -13.83811682 H 13.90086555 13.54937158 -17.16386365 H 13.70165472 16.01279992 -11.59185818 C 13.76389802 14.92961698 -11.75993284 C 14.23097569 13.06523873 -16.23495282 H 14.29321950 11.98201474 -16.40298308 H 14.09400188 14.44551864 -10.83105094 C 14.42726952 15.35464030 -14.15664992 H 14.96594397 12.53631382 -12.20837637 C 14.83278281 13.08984100 -13.14648476 C 14.80247111 14.62192618 -12.85454145 O 15.17471846 16.23264155 -14.59419274 H 15.22501352 13.45466243 -15.97351081 H 15.69454214 12.89310742 -13.80229136 O 16.09034378 15.04775916 -12.42574827 H 16.34416193 15.75610903 -13.06542237 36 Lattice="37.97211096 0.0 0.0 0.0 37.97211096 0.0 0.0 0.0 37.97211096" Properties=species:S:1:pos:R:3 dft_energy_ryd=-513.54513063 molecule_idx=2626 crystal_idx=2281 pbc="F F F" H 15.27165450 21.83518216 -19.87636649 H 15.66850432 15.43672466 -19.65747135 H 15.96401297 22.34209645 -17.24381579 C 16.02363797 21.34532666 -19.26457476 C 16.37893328 21.60195650 -17.91811384 C 16.38519430 16.19460951 -19.96097136 H 16.57086608 16.04699821 -22.20088669 N 16.73803359 20.34065820 -19.78862369 C 16.85030732 16.50926673 -21.26099207 N 16.95202373 16.97001395 -19.02524189 C 17.37505924 20.68821494 -17.63003008 N 17.55891782 19.94767249 -18.77306712 C 17.75233789 17.54173747 -21.07860515 N 17.79506062 17.77385607 -19.73044265 H 17.96192296 20.51776360 -16.73612442 H 18.21557722 17.94983066 -17.06291803 H 18.35444493 18.11623275 -21.77144050 C 18.49240142 18.84780346 -19.02118819 H 18.95393234 21.28863793 -20.44109669 C 19.04640673 18.24297994 -17.71175683 H 19.62895763 17.35698302 -17.98831399 N 19.59912060 19.32785509 -19.86047545 C 19.72598288 20.53204733 -20.50226960 O 19.88001256 19.23927958 -17.05658278 N 20.65808127 18.50135580 -20.07862426 O 20.67304706 17.39574370 -15.53711006 C 20.93734633 20.48713838 -21.17124092 S 21.08853574 18.66669840 -16.10078604 H 21.36990510 21.26844422 -21.78571084 C 21.47072028 19.21062407 -20.87737302 O 21.43818920 19.79420401 -15.26780583 H 21.98476143 17.72701859 -18.08668728 H 22.40982834 18.77282350 -21.20446927 C 22.38013023 18.37773977 -17.29778544 H 22.68040963 19.34555434 -17.71326143 H 23.20516057 17.89834586 -16.75719429 22 Lattice="41.86400652 0.0 0.0 0.0 41.86400652 0.0 0.0 0.0 41.86400652" Properties=species:S:1:pos:R:3 dft_energy_ryd=-463.61936434 molecule_idx=2627 crystal_idx=2282 pbc="F F F" H 15.79100477 18.18245211 -18.55201287 H 15.89270295 17.99179606 -20.34732126 C 16.45778993 18.14091551 -19.41825867 H 17.20426647 17.34463696 -19.30623069 O 17.12507606 19.43988519 -19.44175324 C 17.96138015 19.62970389 -20.49837064 O 18.20126676 18.83843884 -21.39316880 S 18.61806268 21.30076529 -20.33342190 H 19.29056103 21.53315266 -22.55466558 N 19.68054135 21.35267693 -21.63179584 C 20.99955495 20.87797156 -21.52708686 H 21.36932887 21.82124578 -23.34875478 O 21.46583734 20.35088416 -20.52903912 N 21.72179008 21.09320903 -22.72647349 O 23.06587240 23.14251155 -21.26774569 S 23.39759367 20.89481749 -22.72248973 C 23.84739041 22.30752811 -21.69170516 H 25.33715703 24.29201101 -20.89164139 O 25.18794085 22.26657951 -21.47743317 H 25.34156541 23.09236345 -19.55389135 C 25.68946842 23.30254912 -20.57387410 H 26.77862619 23.22868365 -20.63764359 26 Lattice="34.7949 0.0 0.0 0.0 34.7949 0.0 0.0 0.0 34.7949" Properties=species:S:1:pos:R:3 dft_energy_ryd=-385.63981402 molecule_idx=2628 crystal_idx=2283 pbc="F F F" H 13.51265977 17.43593387 -15.58086991 H 14.38540895 19.01902554 -15.46692182 O 14.83852199 16.70107817 -17.61545987 C 14.48964774 17.93108402 -15.56277498 C 15.20454717 17.56195662 -16.82920840 H 15.06939549 17.60446340 -14.68960755 N 16.42010130 18.30140223 -17.15585523 N 16.49332363 19.00297314 -19.46718852 O 16.92706029 19.23017596 -15.09706229 N 16.85605744 18.14619852 -18.45342962 N 17.10132660 18.55738421 -20.52016375 C 17.21891200 19.11876278 -16.28092998 C 17.67369985 17.17770026 -18.97243771 N 17.84565402 17.42270145 -20.26675190 H 17.74348565 16.09310358 -17.25105110 H 18.12201334 20.35845478 -17.80863065 N 18.18352716 16.18531954 -18.16376417 C 18.41776113 19.76273829 -16.93414103 H 18.91068709 20.39038706 -16.18628023 H 19.11811426 18.99213383 -17.28991207 H 18.84438629 14.31263873 -16.54571504 C 19.22052021 15.28217680 -18.49218615 O 19.78239330 15.28850380 -19.57749402 C 19.58901933 14.34941599 -17.35224274 H 19.73987239 13.34446097 -17.76248695 H 20.54854871 14.68647150 -16.93407958 19 Lattice="30.127356 0.0 0.0 0.0 30.127356 0.0 0.0 0.0 30.127356" Properties=species:S:1:pos:R:3 dft_energy_ryd=-365.62367922 molecule_idx=2629 crystal_idx=2284 pbc="F F F" S 12.88523517 14.10155970 -14.26136656 H 13.46767828 13.16481446 -13.47394910 H 13.95451085 14.96184906 -16.19351980 O 14.10264719 12.67423625 -17.27888152 C 14.30438496 14.25344583 -15.43107777 H 14.51986954 18.92121020 -15.72190838 C 14.47934067 12.92229040 -16.14413649 H 14.60932549 16.27722174 -13.54678185 O 14.55199923 18.30524426 -14.95821370 O 15.12012023 11.99963749 -15.34700752 H 15.17395350 11.17463134 -15.87588104 C 15.25611720 17.20895005 -15.37574453 C 15.45064856 16.20283206 -14.25188001 O 15.67996811 17.07578279 -16.51831484 C 15.59778473 14.77296867 -14.77487925 H 15.89530924 14.11571312 -13.94847758 H 16.40119284 14.75365377 -15.52786936 S 16.91181466 16.74397425 -13.27397870 H 17.81070411 16.54258919 -14.26873671 23 Lattice="28.655703719999998 0.0 0.0 0.0 28.655703719999998 0.0 0.0 0.0 28.655703719999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-231.24234973 molecule_idx=2630 crystal_idx=2285 pbc="F F F" H 12.54756891 17.62436585 -13.35527871 H 12.80520549 14.06756683 -15.57272334 H 12.89733849 12.40490233 -13.81182497 N 13.07426727 15.99708403 -14.12808490 O 13.28702882 17.02093670 -13.15549703 H 13.44478143 15.34686376 -17.59783551 C 13.76178769 13.93042740 -15.04780473 H 13.82801743 11.76905107 -15.18196681 C 13.82446750 12.53605277 -14.39449629 C 13.92380396 15.02724857 -14.02402787 H 14.12290734 13.35824694 -11.75993664 H 14.40840370 16.40431879 -16.51673972 C 14.44846855 15.54185951 -17.19514019 H 14.94318264 15.66254746 -12.24206943 H 15.01406060 11.38320115 -12.99212044 C 15.03124085 14.88570928 -13.01004051 C 15.02512714 13.47370388 -12.38243770 C 15.03298088 12.37964890 -13.45885858 H 15.13624663 15.75179937 -18.02406725 S 15.08190267 14.07273317 -16.33697787 H 15.89226060 13.36672544 -11.71473821 H 15.98889020 15.03453777 -13.53670513 H 15.96421058 12.44461837 -14.04477755 26 Lattice="39.12386184 0.0 0.0 0.0 39.12386184 0.0 0.0 0.0 39.12386184" Properties=species:S:1:pos:R:3 dft_energy_ryd=-213.78111683 molecule_idx=2631 crystal_idx=2286 pbc="F F F" H 15.22570780 20.90049258 -15.85344622 H 15.65614049 19.16925105 -15.90383901 C 16.05540253 20.18968740 -15.96886785 H 16.04488712 20.23515261 -18.14506157 H 16.76718625 20.34075837 -15.14647201 C 16.74359814 20.40032707 -17.30510647 H 17.15199440 21.42300201 -17.39403144 H 17.53372253 21.00291651 -19.63185888 O 17.82521040 19.44876417 -17.37885431 C 18.39783172 20.34259631 -19.60435637 C 18.63228233 19.50523344 -18.50105329 H 19.10562428 20.97579616 -21.54897494 C 19.27746724 20.32874528 -20.68865708 C 19.74800237 18.65831507 -18.50287023 H 19.92141633 18.01288243 -17.64199931 C 20.39898016 19.48917403 -20.68548697 C 20.63014887 18.64469929 -19.58611834 O 21.21901665 19.57358203 -21.79506376 H 21.49300261 17.98188264 -19.55923822 H 22.08704554 17.67462988 -21.80050205 C 22.39257862 18.73640784 -21.80976323 H 22.54888516 18.92313132 -23.95720014 H 22.99462028 18.92681637 -20.90365171 C 23.16980376 19.08460636 -23.06642720 H 23.47666721 20.13840586 -23.04216341 H 24.06924010 18.45920681 -23.14539877 70 Lattice="50.68270116 0.0 0.0 0.0 50.68270116 0.0 0.0 0.0 50.68270116" Properties=species:S:1:pos:R:3 dft_energy_ryd=-780.0172197 molecule_idx=2632 crystal_idx=2287 pbc="F F F" H 20.01833862 23.76669604 24.98508577 H 20.33098605 25.52429536 24.87232796 H 20.57269281 24.48610809 23.43939222 C 20.66028852 24.52995549 24.53391995 O 21.78706444 23.66401378 21.43067219 H 21.80657536 26.44912464 20.95119812 H 22.01835896 26.47841668 23.09984085 C 22.08609113 24.26807003 24.97167368 H 22.34294010 25.61977749 19.48470454 O 22.40865536 23.43495469 25.83066205 C 22.69366344 26.15683847 20.37500505 O 22.88547546 28.15458216 25.08979783 C 22.94664960 23.98255958 21.64771828 C 22.99813476 26.23269885 23.51548850 N 23.05477698 25.00204202 24.31071388 H 23.22648160 27.06469480 20.05726475 C 23.42661962 27.13467199 24.69154059 C 23.63471983 25.27199506 21.18658501 O 23.76060294 23.16142360 22.39648685 H 23.83292612 25.69272739 27.16260258 C 24.15320788 25.98850144 22.46576642 C 24.48076242 24.99649759 24.61149711 H 24.56969436 24.58170534 19.34100418 H 24.63518577 26.92899709 22.16784712 C 24.66806243 26.42306589 25.29943962 H 24.72721343 24.14282872 25.24274722 C 24.74809968 26.18494736 26.80590598 H 24.87056368 27.13323133 27.34127069 C 24.88783737 24.86993974 20.35146317 C 25.15210305 25.02920889 23.22849151 C 25.14680044 23.65707924 22.49886462 H 25.21557712 24.54451688 31.31594394 H 25.36468419 28.38463717 24.59621386 H 25.39674431 22.75250079 20.59412316 H 25.52793058 26.23265343 30.82920552 H 25.52865162 25.75995119 20.26592469 H 25.65383697 24.20300371 27.03018476 C 25.64509368 23.72089085 21.05003242 H 25.66564398 22.89380792 23.09191085 C 25.83116036 27.42513267 24.85623509 C 25.95396690 25.25795885 27.09018142 C 25.96238394 25.35128283 31.31736883 H 26.19510290 25.60336132 32.36215140 O 26.32323644 25.51867815 28.48542439 O 26.51755521 26.99185311 23.70005433 C 26.59226293 25.56340786 23.52852481 O 26.72940981 27.81868156 25.89576802 H 26.72654084 23.86042760 21.00537972 H 26.86062042 23.80341222 24.80906895 C 26.92630246 24.48605656 29.16928204 O 27.16235957 23.39529092 28.66259168 H 27.17451013 22.87598969 31.41504103 C 27.22737806 25.42447159 26.21118831 C 27.24430218 24.83290646 24.76612409 C 27.25756752 24.90301662 30.60564292 O 27.43056091 25.40788566 22.40018352 C 27.73012133 26.86290026 26.27204277 H 27.83450115 26.93615626 30.02096222 C 27.88307523 23.71167570 31.34446700 H 27.98096702 24.81784066 26.73437137 H 27.97433068 27.14023107 27.30938196 H 28.16354931 24.02520071 32.36010536 C 28.25954108 26.07876642 30.55891073 H 28.26612015 25.86218186 22.62996189 H 28.30827953 24.74752009 24.51289858 H 28.49567682 26.39176378 31.58631184 H 28.77858248 23.35095998 30.82182135 O 28.89590365 26.96696910 25.44793966 H 29.17865442 27.89911328 25.48206237 H 29.19673734 25.77629193 30.06902992 14 Lattice="21.30167592 0.0 0.0 0.0 21.30167592 0.0 0.0 0.0 21.30167592" Properties=species:S:1:pos:R:3 dft_energy_ryd=-216.13610739 molecule_idx=2633 crystal_idx=2288 pbc="F F F" H 8.96154389 8.28169510 -11.77219922 N 9.32722513 10.32817862 -11.77462738 H 9.52957005 13.10747702 -12.00041903 C 9.56451884 9.10102979 -11.37469401 N 10.14683494 12.58440064 -11.38590066 C 10.15999084 11.23853681 -11.18106180 N 10.53201618 8.74608220 -10.46896714 H 10.64851508 7.76424359 -10.21817470 N 11.08646790 13.23887483 -10.64114604 C 11.18250616 11.00185760 -10.23905006 C 11.43632774 9.64752788 -9.80826548 C 11.71669210 12.28287467 -9.94583220 O 12.26750776 9.21258681 -9.00538450 H 12.52036252 12.54471354 -9.26435681 26 Lattice="34.32618756 0.0 0.0 0.0 34.32618756 0.0 0.0 0.0 34.32618756" Properties=species:S:1:pos:R:3 dft_energy_ryd=-438.22969856 molecule_idx=2634 crystal_idx=2289 pbc="F F F" H 13.45005147 15.44591537 -17.17836917 O 13.86497938 15.09094288 -16.33222954 H 14.43392439 16.70285448 -18.84890226 N 14.20868742 15.70093411 -18.81971582 H 13.98086714 15.38986250 -19.76416222 C 15.09662720 14.70077377 -16.73948054 H 15.37177614 13.95292862 -18.70279504 C 15.34951113 14.95723140 -18.25044199 O 15.91591313 14.16480929 -16.00893140 C 16.73308365 15.59886887 -18.48122303 H 17.03339927 15.49469263 -19.53490968 S 16.76951897 17.41176842 -18.18210797 S 16.90772535 17.54882168 -16.13868929 H 17.48572788 15.11139612 -17.84753705 H 17.61935640 19.88302420 -15.46905254 N 18.62170328 20.10663766 -15.49661916 H 18.93226486 20.33088046 -14.55113088 C 18.72078608 17.58265055 -15.84007335 H 18.82490003 17.28041590 -14.78692673 O 19.23270724 20.45562734 -17.98324209 H 18.87919880 20.86977356 -17.13622769 C 19.36384715 18.96607261 -16.06851657 H 19.20710764 16.83043346 -16.47517169 C 19.61976089 19.22186893 -17.57920733 O 20.15251004 18.40294436 -18.31231097 H 20.36806039 18.94186622 -15.61602144 14 Lattice="23.05687356 0.0 0.0 0.0 23.05687356 0.0 0.0 0.0 23.05687356" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.34358185 molecule_idx=2635 crystal_idx=2290 pbc="F F F" O 9.39097141 10.11230484 -12.25772344 H 9.63325806 10.93725196 -12.79883436 O 10.23759330 9.04088823 -10.44453092 C 10.29306911 9.96334808 -11.25417236 N 10.64049592 12.34183999 -13.12751792 H 10.82586200 13.19180636 -13.66625931 C 11.34401823 11.01009441 -11.21135121 C 11.43436074 12.14518630 -12.11785039 C 12.40676164 11.08399134 -10.35934998 N 12.52558529 12.92195062 -11.65397154 H 12.65223430 10.43475729 -9.52448321 H 13.14727978 13.33007904 -12.35247620 N 13.22201756 12.14963266 -10.68110180 H 13.61668895 12.70706510 -9.92057372 14 Lattice="23.799023639999998 0.0 0.0 0.0 23.799023639999998 0.0 0.0 0.0 23.799023639999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-327.3409049 molecule_idx=2636 crystal_idx=2291 pbc="F F F" O 10.19128466 9.95975253 -13.17754380 O 10.84522832 10.12706501 -9.88138046 C 11.00449989 10.84483119 -13.00255484 H 11.11457194 11.87969380 -14.86005902 N 11.45766098 11.82095162 -13.90577264 C 11.51566550 10.97356513 -10.43686107 N 11.75793026 11.13177489 -11.83021273 N 12.26426542 12.02101666 -9.87493070 C 12.33784614 12.77072058 -13.36196616 H 12.33623988 12.16490440 -8.87225554 N 12.55486538 12.27560847 -12.04684178 O 12.81695172 13.75929713 -13.88087687 C 12.85452981 12.89435139 -10.80260928 O 13.48518758 13.91319458 -10.60286245 19 Lattice="32.8940136 0.0 0.0 0.0 32.8940136 0.0 0.0 0.0 32.8940136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-253.51143953 molecule_idx=2637 crystal_idx=2292 pbc="F F F" H 13.09991933 14.24702764 -13.47399310 C 13.93366111 14.88620819 -13.74970518 S 14.49337754 14.95522029 -15.38953548 H 14.53927799 15.86370259 -11.88509244 C 14.67984466 15.71854819 -12.95484478 N 15.68341003 16.41858531 -13.59155907 C 15.69126248 16.11184127 -14.87460204 O 15.95088932 15.65165363 -17.66545248 H 16.48372422 17.29233416 -19.66776527 N 16.59907120 16.71322418 -15.74132657 C 16.68435458 16.48261874 -17.10336247 H 17.21774201 17.39225320 -15.30302164 C 17.43450530 17.64760762 -19.27226596 H 17.75969673 18.63054280 -19.61115549 C 17.70872928 17.30025736 -17.81167385 H 18.24647187 18.03683245 -17.21353559 H 18.21902871 15.57454148 -19.11699737 C 18.47473422 16.61929969 -18.94484796 H 19.52587597 16.88327774 -19.05483972 10 Lattice="18.154946879999997 0.0 0.0 0.0 18.154946879999997 0.0 0.0 0.0 18.154946879999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-163.85462916 molecule_idx=2638 crystal_idx=2293 pbc="F F F" H 7.82605744 7.85352802 -10.73186791 H 7.57398603 10.21039954 -9.24495842 C 8.52360228 9.80184496 -8.91767730 C 8.81255805 7.63576363 -10.24801983 C 9.22351596 8.65191343 -9.26806351 H 9.16498390 11.27098406 -7.49233904 N 9.31343562 10.39995068 -7.99668313 O 9.45430719 6.63239005 -10.54131385 N 10.39818622 8.62031329 -8.53655034 N 10.45642158 9.66996664 -7.76958098 11 Lattice="17.8337754 0.0 0.0 0.0 17.8337754 0.0 0.0 0.0 17.8337754" Properties=species:S:1:pos:R:3 dft_energy_ryd=-124.59842774 molecule_idx=2639 crystal_idx=2294 pbc="F F F" H 8.03519363 10.69213301 -9.97208353 H 8.36530170 11.39255149 -8.34156616 H 8.46985286 6.83869132 -8.00515274 H 8.53956035 6.37171711 -9.75344209 O 8.62797785 8.38186463 -9.42792824 C 8.74433020 10.74170365 -9.13881582 C 8.94082058 7.03272986 -8.97791763 C 9.03640236 9.37310891 -8.57085928 O 9.58606666 9.15166068 -7.49871363 H 9.69011774 11.17385290 -9.49728689 H 10.02838258 6.91399290 -8.88024048 9 Lattice="16.6629204 0.0 0.0 0.0 16.6629204 0.0 0.0 0.0 16.6629204" Properties=species:S:1:pos:R:3 dft_energy_ryd=-95.29611204 molecule_idx=2640 crystal_idx=2295 pbc="F F F" H 6.88436034 9.72577022 -7.79188791 C 7.65250315 9.06425403 -8.17463968 H 7.71889400 7.63833984 -6.57323637 N 8.07285411 7.94679571 -7.47280080 H 8.36922817 9.78002382 -10.14781673 C 8.40418665 9.06710126 -9.33015911 C 9.04573469 7.33176426 -8.22328393 N 9.27047609 7.98657330 -9.35451837 H 9.54831896 6.42593371 -7.89821325 8 Lattice="15.88716612 0.0 0.0 0.0 15.88716612 0.0 0.0 0.0 15.88716612" Properties=species:S:1:pos:R:3 dft_energy_ryd=-268.86517871 molecule_idx=2641 crystal_idx=2296 pbc="F F F" N 6.39051360 8.89389226 -7.29774139 S 6.62879373 9.37086308 -8.78541415 S 7.11056096 7.56426148 -6.56890963 N 7.69765691 8.66909838 -9.71396344 S 8.61349571 7.32160261 -9.31474071 C 8.67054864 7.30859270 -7.48806873 H 9.04827349 6.31866028 -7.19720144 H 9.37500008 8.08787232 -7.16880362 12 Lattice="22.11219864 0.0 0.0 0.0 22.11219864 0.0 0.0 0.0 22.11219864" Properties=species:S:1:pos:R:3 dft_energy_ryd=-321.21199154 molecule_idx=2642 crystal_idx=2297 pbc="F F F" H 9.38751527 11.03609887 -12.72178369 S 9.93657974 13.70699422 -12.14671934 S 10.01563183 8.37419897 -12.16580224 N 10.10750414 11.04235217 -12.00099505 C 10.53282074 12.28796789 -11.55989797 C 10.56497244 9.80613067 -11.56467931 N 11.51190665 12.21730382 -10.57796003 N 11.53339174 9.89862646 -10.57369015 H 11.86413456 13.10299129 -10.21883885 H 11.90032545 9.02151437 -10.20774298 C 12.05940020 11.06386169 -10.03265622 S 13.21885867 11.07500098 -8.86227558 12 Lattice="18.57989448 0.0 0.0 0.0 18.57989448 0.0 0.0 0.0 18.57989448" Properties=species:S:1:pos:R:3 dft_energy_ryd=-112.34655698 molecule_idx=2643 crystal_idx=2297 pbc="F F F" H 7.76943920 10.53489952 -9.66648410 H 7.86888690 7.86844845 -9.24373190 H 8.93126871 7.91611039 -10.68012072 C 8.85537090 10.46822207 -9.84823685 C 8.90937795 8.00164985 -9.58318762 H 9.01711820 10.40544199 -10.93679033 H 9.33490119 11.38045342 -9.46962926 N 9.42232586 9.30551292 -9.18391210 H 9.53947853 7.22710798 -9.13208826 C 10.35044871 9.41538506 -8.18218122 H 10.63328835 10.47638546 -7.99212403 O 10.83799898 8.47028630 -7.55141703 46 Lattice="46.47762504 0.0 0.0 0.0 46.47762504 0.0 0.0 0.0 46.47762504" Properties=species:S:1:pos:R:3 dft_energy_ryd=-568.54270402 molecule_idx=2644 crystal_idx=2298 pbc="F F F" H 20.05021987 23.95692176 -19.37559475 O 20.92761483 25.50021112 -20.35893891 H 20.83450498 25.86402060 -25.85166591 C 21.00562844 24.49920078 -19.33517069 H 21.10697278 24.95789224 -18.33415557 H 21.27373481 27.24595093 -22.15662646 C 21.73036317 25.60261438 -25.28173169 H 21.66026040 21.77167749 -23.16299277 H 21.34636960 27.37050097 -19.52869800 N 21.84762150 26.17642013 -24.07461677 O 21.84952652 22.85100525 -20.81117513 C 21.82739145 26.59975417 -20.16254420 H 22.22362604 22.79586159 -18.74382195 C 22.16246834 27.19325951 -21.51602757 C 22.15293556 23.52817619 -19.56344477 H 22.59935670 28.19610017 -21.39966338 N 22.58336441 24.75026460 -25.87613349 C 22.54496096 21.49891167 -22.59333422 C 22.78898383 22.01550130 -21.31905654 H 22.75937311 26.27087135 -19.66784247 C 22.95497419 25.84351027 -23.38296083 H 23.12387755 24.03852423 -19.65282025 O 23.29579000 20.11800778 -24.33158031 O 23.17778703 26.35555553 -22.14202854 H 23.34972579 22.43510382 -26.82082284 C 23.51865050 20.63006833 -23.09063715 H 23.71420131 20.20275259 -26.80571727 C 23.68460758 24.45808486 -25.15456445 C 23.92859685 24.97466841 -23.88024855 N 23.89032809 21.72340901 -20.59749577 H 23.87422092 18.27747374 -25.07396870 C 24.32067293 22.94543593 -26.91017051 C 24.31113654 19.28032578 -24.95756664 H 24.25002497 23.67776574 -27.72979047 C 24.64618132 19.87385293 -26.31106183 O 24.62406257 23.62256616 -25.66240836 N 24.62604906 20.29726223 -22.39895771 H 25.12720341 19.10311378 -26.94493215 H 24.81330428 24.70183319 -23.31057261 C 24.74323977 20.87106675 -21.19199797 H 25.19984423 19.22761580 -24.31699452 H 25.36666187 21.51571014 -28.13943290 C 25.46798555 21.97440077 -27.13841645 H 25.63922225 20.60969292 -20.62198542 O 25.54596280 20.97339114 -26.11463845 H 26.42339379 22.51667445 -27.09797642 12 Lattice="20.515178879999997 0.0 0.0 0.0 20.515178879999997 0.0 0.0 0.0 20.515178879999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-169.36518349 molecule_idx=2645 crystal_idx=2299 pbc="F F F" H 7.50824916 9.25222315 -11.71736094 H 7.67891826 10.74233188 -10.71978713 H 7.76693911 9.12069681 -9.93871761 C 7.99841060 9.69824791 -10.84533749 O 9.41420371 9.63360357 -11.14446654 N 10.08408394 10.30036533 -10.12853298 N 11.35653595 10.25788989 -10.38370216 H 11.53389798 11.38625373 -8.59841529 O 11.92814057 9.70933509 -11.36278978 C 12.18525156 10.97169800 -9.37440492 H 12.72978108 11.76110308 -9.90685341 H 12.89598499 10.24664845 -8.96002862 10 Lattice="16.963029719999998 0.0 0.0 0.0 16.963029719999998 0.0 0.0 0.0 16.963029719999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-197.40837549 molecule_idx=2646 crystal_idx=2300 pbc="F F F" H 7.12958142 9.15708692 -6.58048588 N 7.17837154 9.71659572 -9.23592317 N 7.51894236 9.15708222 -10.35995159 O 7.98241936 9.45583915 -6.96324037 N 7.93364682 9.07590829 -8.29086602 N 8.49403808 8.19642520 -10.19378230 C 8.74747087 8.16385972 -8.88437852 N 9.59308660 7.32850094 -8.20095247 H 9.93989229 7.67839385 -7.31075099 H 10.29044464 6.87820198 -8.78756269 36 Lattice="33.17999328 0.0 0.0 0.0 33.17999328 0.0 0.0 0.0 33.17999328" Properties=species:S:1:pos:R:3 dft_energy_ryd=-438.18708993 molecule_idx=2647 crystal_idx=2301 pbc="F F F" H 12.87698962 15.93907177 -16.99918768 H 12.76797969 17.66843976 -17.50696269 C 13.43618470 16.81227199 -17.36684326 H 13.65566003 16.16789664 -14.71206625 H 13.92214312 16.55227353 -18.31721604 O 14.18591622 15.41926916 -14.36242214 O 14.42284921 17.25093472 -16.39213788 O 14.55746447 14.01418311 -16.14376694 H 15.13664660 13.90304874 -16.92538008 C 15.09522362 15.06884244 -15.37895716 C 15.49889863 16.33703218 -16.19959422 H 16.01803070 17.59877381 -14.50971307 O 16.06288042 15.84873488 -17.40029505 H 16.23154153 17.73556210 -18.27875890 H 16.25725667 16.02802652 -20.05089969 C 16.43270270 14.72450344 -14.67468027 C 16.54216910 16.99742760 -15.27109364 H 16.52471913 19.51403834 -15.62690659 O 16.82732185 13.65667055 -14.26266246 C 16.85849282 16.84133887 -18.14042862 O 16.91771434 19.09224167 -16.41347901 O 17.19618431 15.87728054 -14.59288617 C 17.17848848 16.20379574 -19.48023004 C 17.59451941 17.88026238 -15.98240403 H 17.69198992 15.24353065 -19.34023957 H 17.83090827 16.86811603 -20.06430458 C 18.08861057 17.23412132 -17.30195251 H 18.32570723 18.81426105 -14.17481797 H 18.60229390 18.04431110 -17.84662777 H 18.58288892 15.21251346 -16.61631738 C 18.72988493 18.24304106 -15.02472607 C 19.06708105 16.06812190 -17.10132309 H 19.22491158 17.34982904 -14.62667731 H 19.46370289 18.86780457 -15.55298482 H 19.46455291 15.73740959 -18.06962423 H 19.91757137 16.37310041 -16.47951355 38 Lattice="33.920555760000006 0.0 0.0 0.0 33.920555760000006 0.0 0.0 0.0 33.920555760000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-441.12047013 molecule_idx=2648 crystal_idx=2302 pbc="F F F" H 14.05915463 17.29416047 -17.35013232 H 14.39978941 17.85457151 -19.81273704 H 14.95361088 19.77422699 -17.81406437 C 15.06493414 17.59106379 -17.67393050 H 15.23507757 15.45950150 -15.59354754 C 15.28586250 17.59735548 -19.22447265 H 15.48453338 17.40196946 -14.01432391 C 15.54065496 19.00171667 -17.29228707 H 15.54091547 19.20483547 -16.21947622 H 15.78880959 15.70946463 -20.47271995 C 16.08268881 16.30964319 -19.60764467 O 16.08387683 14.32164335 -18.15880842 C 16.13316178 16.06963028 -15.74607530 C 16.13643514 15.53714913 -18.30260086 C 16.18357052 16.60778364 -17.19477067 C 16.24686601 17.22285845 -14.77189813 H 16.56585243 19.30451119 -20.09333956 C 16.57947988 18.46443786 -19.39159477 O 16.68882030 13.94710942 -13.54017020 C 16.93736476 18.84861410 -17.91693768 C 17.35425274 17.97014913 -14.91254519 H 17.36332401 14.33717561 -16.24584505 C 17.39761550 17.19088062 -19.77680281 C 17.41088812 15.18309278 -15.54861915 C 17.48613775 14.63575776 -14.13489794 C 17.51823508 17.50532988 -17.36696708 H 17.59729945 18.82114266 -14.27693471 H 17.62895343 19.69422777 -17.81412869 H 17.89707529 17.12517734 -20.74705649 C 18.28331656 17.52316014 -16.02202965 C 18.31531171 16.99303910 -18.58368527 O 18.68334117 15.05988378 -13.51872515 C 18.67799917 16.04041596 -15.70720897 H 19.18850448 18.13709861 -16.10068458 H 19.35525496 15.68003904 -16.49162335 C 19.39076714 15.93455153 -14.37101693 O 19.46444653 16.56822169 -18.59572536 O 20.40230011 16.48489233 -14.00045390 38 Lattice="41.68577196 0.0 0.0 0.0 41.68577196 0.0 0.0 0.0 41.68577196" Properties=species:S:1:pos:R:3 dft_energy_ryd=-353.11557833 molecule_idx=2649 crystal_idx=2303 pbc="F F F" H 15.53467106 20.03187963 21.35160902 H 16.01395970 21.52470273 22.25776532 C 16.26591926 20.47866632 22.03388244 H 16.31920403 19.91745293 22.97690849 O 17.53563252 20.40598675 21.33392941 H 18.34881086 22.80586295 20.60936733 O 18.44903575 21.51079348 23.11210976 C 18.59392051 20.94569003 22.03033650 H 18.46792237 24.18671279 21.73126061 C 18.97369564 23.65126096 20.91297221 H 19.14888550 16.46037604 21.32089938 H 19.06051268 24.33027005 20.04213476 O 19.51508528 18.44897181 21.29528766 C 19.88061358 20.78568759 21.30090645 C 19.97658600 17.11781465 21.03112752 H 20.20357794 16.98077210 19.96088169 N 20.30018350 23.20016293 21.33073294 C 20.36325772 19.49333311 20.99009437 C 20.73368073 21.89915019 21.05715380 H 20.87403169 16.87895712 21.62660828 H 20.81670659 25.13351367 21.89964506 C 21.27352827 24.27751624 21.38296352 C 21.64677126 19.28350757 20.48155567 H 21.59888106 24.61808571 20.37663199 H 21.99118112 18.27725610 20.27424270 C 22.02811100 21.68880453 20.54469116 H 22.15780865 23.96023012 21.95053732 C 22.49707111 20.39142537 20.25086860 H 22.64688971 22.55059611 20.31976688 N 23.76257261 20.19892111 19.71816085 H 23.68151210 18.26538778 18.85198994 H 24.25539738 22.10330873 18.93863142 C 24.28293460 18.84658822 19.57137135 C 24.67222449 21.32945556 19.60428358 H 24.28396938 18.30004117 20.53306303 H 24.87441994 21.79914118 20.58481979 H 25.31195763 18.89529081 19.19787844 H 25.62043294 20.98798208 19.17448674 20 Lattice="29.201256 0.0 0.0 0.0 29.201256 0.0 0.0 0.0 29.201256" Properties=species:S:1:pos:R:3 dft_energy_ryd=-176.33590743 molecule_idx=2650 crystal_idx=2304 pbc="F F F" H 11.90509741 13.31099474 -12.64079939 H 12.28414169 13.25568131 -14.92928045 C 12.81347970 13.79946789 -13.00131963 C 13.04914921 13.76993403 -14.33942479 H 13.16968373 13.48255348 -16.90520164 O 13.18371001 14.24859928 -10.72743663 C 13.59424189 14.38406695 -11.90394330 C 14.04771183 14.01780643 -16.53920555 C 14.13876655 14.27389187 -15.14954699 C 14.83723048 15.12950495 -12.14245226 H 14.92273101 14.20372695 -18.49647576 C 15.03003818 14.42258162 -17.43450742 H 15.25532006 15.53050851 -11.21606586 C 15.28052381 14.98982242 -14.66750431 C 15.52789496 15.36161821 -13.28991762 C 16.15568026 15.11322323 -16.96044860 C 16.26531379 15.38958183 -15.60332593 H 16.45022563 15.93777365 -13.16325073 H 16.93941846 15.43523441 -17.64590766 H 17.13670689 15.93049380 -15.23105106 16 Lattice="24.54762996 0.0 0.0 0.0 24.54762996 0.0 0.0 0.0 24.54762996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-188.14032137 molecule_idx=2651 crystal_idx=2305 pbc="F F F" H 10.20430358 12.25777854 -12.61438330 H 11.03220396 11.45236850 -14.05634915 C 11.13428911 12.03116073 -13.13777392 H 11.79904929 14.04005916 -9.98285684 O 11.98761029 15.37808323 -12.28374660 N 11.96141539 13.53064582 -10.84949991 C 12.05016641 14.16709635 -12.10294611 C 12.24541482 13.07468832 -13.11578015 C 12.25746932 12.15799151 -10.88233101 O 12.38584879 11.43589015 -9.89911016 C 12.40000800 11.77251675 -12.33744253 H 12.80345456 13.30176989 -14.02169861 H 13.02155747 9.71798680 -12.22470710 C 13.34507754 10.65408858 -12.69924847 H 13.36136259 10.50586951 -13.78728615 H 14.36622250 10.87745980 -12.36029348 27 Lattice="36.50019408 0.0 0.0 0.0 36.50019408 0.0 0.0 0.0 36.50019408" Properties=species:S:1:pos:R:3 dft_energy_ryd=-381.32273236 molecule_idx=2652 crystal_idx=2306 pbc="F F F" O 13.72815082 20.26770047 -18.68158591 H 13.88102726 21.21213369 -18.49006529 H 13.90573197 17.70616711 -18.90805124 C 14.79437546 18.15960914 -18.47118958 C 14.83531230 19.54869229 -18.28799318 H 15.88267975 16.30298610 -18.22288462 C 15.88702857 17.38394724 -18.09014091 C 15.96648742 20.16229739 -17.72385478 H 15.98759254 21.24560212 -17.58838074 C 17.00326149 17.99530669 -17.50916410 C 17.04911529 19.38161476 -17.32259628 H 17.91888171 19.84282087 -16.85442319 O 18.03863471 15.59248533 -17.24228538 S 18.34551707 16.98223438 -16.92111874 O 18.63080719 17.37839201 -15.54289275 O 18.66505989 16.93945199 -19.94910279 H 18.84726086 16.92592652 -20.90777176 C 19.76612473 17.49418989 -17.89327023 C 19.79257746 17.37666589 -19.29765878 H 20.84362840 18.03395839 -16.12184905 C 20.89647798 17.95699549 -17.20786260 C 20.96571683 17.71211370 -19.98925761 H 20.99097568 17.60798135 -21.07608284 C 22.06079183 18.29007562 -17.90301877 C 22.09183357 18.15985833 -19.29637358 H 22.93693537 18.64317469 -17.36154155 H 22.99807621 18.40768107 -19.84964600 27 Lattice="36.50019408 0.0 0.0 0.0 36.50019408 0.0 0.0 0.0 36.50019408" Properties=species:S:1:pos:R:3 dft_energy_ryd=-381.32273236 molecule_idx=2653 crystal_idx=2306 pbc="F F F" O 13.72815082 16.22934120 -18.68158591 H 13.88102726 15.28490798 -18.49006529 H 13.90573197 18.79087456 -18.90805124 C 14.79437546 18.33743253 -18.47118958 C 14.83531230 16.94834938 -18.28799318 H 15.88267975 20.19405557 -18.22288462 C 15.88702857 19.11309443 -18.09014091 C 15.96648742 16.33474428 -17.72385478 H 15.98759254 15.25143955 -17.58838074 C 17.00326149 18.50173498 -17.50916410 C 17.04911529 17.11542691 -17.32259628 H 17.91888171 16.65422080 -16.85442319 O 18.03863471 20.90455634 -17.24228538 S 18.34551707 19.51480729 -16.92111874 O 18.63080719 19.11864966 -15.54289275 O 18.66505989 19.55758968 -19.94910279 H 18.84726086 19.57111515 -20.90777176 C 19.76612473 19.00285178 -17.89327023 C 19.79257746 19.12037578 -19.29765878 H 20.84362840 18.46308328 -16.12184905 C 20.89647798 18.54004618 -17.20786260 C 20.96571683 18.78492797 -19.98925761 H 20.99097568 18.88906032 -21.07608284 C 22.06079183 18.20696605 -17.90301877 C 22.09183357 18.33718334 -19.29637358 H 22.93693537 17.85386698 -17.36154155 H 22.99807621 18.08936060 -19.84964600 23 Lattice="25.87216464 0.0 0.0 0.0 25.87216464 0.0 0.0 0.0 25.87216464" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.44960344 molecule_idx=2654 crystal_idx=2307 pbc="F F F" H 9.79292341 13.02809958 -13.10188891 H 10.79142216 10.85242652 -11.93529392 C 10.86621974 12.86874645 -12.96234935 O 11.31790357 12.91899176 -11.57284220 C 11.41936391 11.66366930 -12.31544890 H 11.44192667 13.49317749 -14.94899410 H 11.66720529 15.56639391 -13.10229305 C 11.87637832 13.45452325 -13.93836734 C 12.36367163 14.83451351 -13.52149330 C 12.82606296 11.38999376 -12.82788266 H 12.87258617 10.38660742 -13.27738954 C 13.13972374 12.52155974 -13.87246909 H 13.37523058 12.10158865 -14.85490354 O 13.38174838 15.37039124 -14.41631884 H 13.68720291 11.16027988 -10.72912465 C 13.78697718 14.77855468 -13.14332158 C 13.87907230 11.53326476 -11.73913152 H 14.24124575 15.47503878 -12.43270640 C 14.33203148 13.37247725 -13.31101342 C 14.73690860 12.70038666 -12.01150749 H 15.18948096 13.38693579 -14.00081984 H 15.24204076 13.26293300 -11.22094974 O 15.23850307 11.34527610 -12.22932001 27 Lattice="30.45800016 0.0 0.0 0.0 30.45800016 0.0 0.0 0.0 30.45800016" Properties=species:S:1:pos:R:3 dft_energy_ryd=-282.48601289 molecule_idx=2655 crystal_idx=2308 pbc="F F F" H 13.97211450 13.15865203 -16.58669150 H 14.29192947 17.57234581 -18.09517754 H 14.36878181 11.52058068 -12.67533170 O 14.50092041 12.80193406 -14.25899389 H 14.57670789 14.97794630 -18.03700347 C 15.04384654 13.40028513 -16.55068702 C 15.10456560 12.22606517 -13.08081421 H 15.14373742 18.98551226 -14.97911825 H 15.17947854 18.95361681 -17.40323662 C 15.17995170 17.86270978 -17.51298362 C 15.18038890 17.89751486 -14.98963807 C 15.19685656 17.17974573 -16.17395483 N 15.23640289 17.62359354 -12.47519529 C 15.22314223 17.20744414 -13.75830461 C 15.24056248 15.75262535 -16.10276788 N 15.31703138 16.50477863 -11.72517427 N 15.28863091 15.82026688 -13.74774284 C 15.28577030 15.08277023 -14.90146681 C 15.30482867 14.76183675 -17.24220287 N 15.35023901 15.40276804 -12.44501992 H 15.33803131 13.00014704 -12.33529429 C 15.39935617 13.57880027 -15.05262590 H 15.59471299 12.57020480 -17.00700072 H 16.05947476 17.57289713 -18.10776006 H 16.02618068 11.68076096 -13.35464458 H 16.30295969 14.78625531 -17.70986716 H 16.44061587 13.26516112 -14.83852081 18 Lattice="30.097403279999998 0.0 0.0 0.0 30.097403279999998 0.0 0.0 0.0 30.097403279999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-342.09552078 molecule_idx=2656 crystal_idx=2309 pbc="F F F" H 12.94813841 13.79803506 -15.58008612 S 13.08078642 14.24869404 -12.63601347 S 13.61374634 14.89622491 -9.75290908 H 13.70518817 13.86929559 -17.85627698 C 13.85589002 14.34330918 -15.31626455 C 14.05203099 14.92919416 -11.34088908 C 14.13336868 14.64756080 -13.97597997 N 14.48877178 14.49547976 -17.68430169 C 14.74898227 14.72468838 -16.32083094 H 15.31575903 14.20647881 -18.21000373 C 15.32263293 15.32397403 -13.63472254 S 15.54506934 15.64451694 -11.92766649 C 15.93660355 15.43349365 -15.97941734 C 16.21855414 15.71530157 -14.63995235 H 16.34408808 16.15198273 -17.84463861 N 16.81854623 15.77430596 -17.02230850 H 17.12664610 16.26411570 -14.38649562 H 17.58741394 16.37556513 -16.73345923 11 Lattice="18.63773604 0.0 0.0 0.0 18.63773604 0.0 0.0 0.0 18.63773604" Properties=species:S:1:pos:R:3 dft_energy_ryd=-124.63124197 molecule_idx=2657 crystal_idx=2310 pbc="F F F" H 7.90241614 8.73949054 -9.41598331 H 7.99214791 11.20457364 -9.93208523 H 8.53135523 9.60330236 -8.02904240 C 8.75091820 9.35562579 -9.08049007 C 8.91809800 10.61500826 -9.93079088 H 9.17138358 10.35115975 -10.96588519 H 9.73477977 11.23677407 -9.54298532 O 9.78287468 7.29806149 -8.42771111 C 9.99194218 8.48967363 -9.08687327 H 10.63627798 6.81520872 -8.47403316 O 11.06914102 8.77245641 -9.59545465 14 Lattice="21.17096352 0.0 0.0 0.0 21.17096352 0.0 0.0 0.0 21.17096352" Properties=species:S:1:pos:R:3 dft_energy_ryd=-165.39099345 molecule_idx=2658 crystal_idx=2311 pbc="F F F" H 8.86633451 9.74348735 -9.43916769 H 9.54658455 12.02867839 -9.53183519 N 9.89608925 8.77633001 -11.99618707 C 9.93257510 9.88707754 -9.64994353 N 10.21226316 9.71081968 -11.07523020 C 10.41086513 11.35743171 -9.44638843 N 10.50626710 9.16463164 -13.09627286 H 10.51565607 9.15982959 -9.06561808 H 10.85981581 11.50642607 -8.45772992 C 11.01826965 10.64232459 -11.62835255 N 11.22129855 10.32714886 -12.90301043 H 11.32147893 12.69494434 -10.97947119 C 11.41291205 11.66621613 -10.60981337 H 12.45752202 11.51258600 -10.29891136 25 Lattice="36.02042136 0.0 0.0 0.0 36.02042136 0.0 0.0 0.0 36.02042136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-327.51756189 molecule_idx=2659 crystal_idx=2312 pbc="F F F" H 14.82948802 20.61388222 -20.43202262 O 15.75281529 22.06369895 -18.53014849 C 15.57888864 20.09495481 -19.83578701 H 16.22422315 22.42866543 -17.75693967 H 15.50126516 18.26408570 -20.95360090 C 16.17881832 20.77430277 -18.74695702 C 15.95592978 18.79859662 -20.11808313 H 16.85668191 16.29213906 -20.47393306 C 16.93008312 18.12963962 -19.33158003 C 17.13638148 20.15434859 -17.95260233 H 17.60102936 20.67242627 -17.11234282 C 17.32196127 16.78943947 -19.62179592 C 17.52192662 18.82752190 -18.22829820 C 18.24978273 16.11579919 -18.85886835 H 18.55171095 15.09145120 -19.06631191 C 18.49599632 18.12985296 -17.41778041 C 18.81813011 16.79296605 -17.75615190 N 19.04886077 18.79652985 -16.34245216 N 19.71716813 16.20635468 -16.89721745 N 20.19448440 14.94346128 -16.91993965 N 19.90498641 18.20714503 -15.54471862 C 20.23456419 16.90869435 -15.80444609 C 20.98878652 14.94294768 -15.82169802 H 21.53227447 14.04426525 -15.54282744 N 21.05204812 16.09511631 -15.11178206 44 Lattice="38.613078 0.0 0.0 0.0 38.613078 0.0 0.0 0.0 38.613078" Properties=species:S:1:pos:R:3 dft_energy_ryd=-357.57044269 molecule_idx=2660 crystal_idx=2313 pbc="F F F" H 15.19553083 19.08313095 -19.02015467 H 15.51672547 17.56732246 -19.90695611 H 15.61020626 20.44362113 -20.74103756 H 15.77461646 17.63130278 -18.15009175 C 15.85588079 18.20815210 -19.08063449 H 15.96871480 19.10824928 -21.86752218 C 16.39417832 19.98316565 -21.35616650 H 16.71540963 20.69979064 -22.12283972 H 16.90998828 20.07506540 -17.61109590 C 17.30932822 18.63577030 -19.27646864 H 17.37389678 21.62795769 -19.59727067 C 17.59947254 19.59353378 -20.50245529 C 17.74255991 19.80116556 -18.27247567 O 17.92314994 16.46018136 -18.45394685 C 18.02689777 20.75176067 -19.48713012 C 18.25011371 17.44916815 -19.12676608 C 18.78769406 19.21065085 -21.37404145 H 18.76447462 18.30656393 -15.90569813 O 18.90097984 19.65429562 -22.52646696 C 19.06392612 19.67996312 -17.54876100 C 19.46304120 18.94459746 -16.44751594 C 19.49029687 21.11104822 -19.37287859 C 19.61146592 17.54652551 -19.71945723 C 19.86452525 18.37601089 -20.77582431 H 19.97334530 22.36269635 -21.06963842 C 20.02329633 20.45986742 -18.23572649 H 20.23793584 15.94119837 -18.44105411 C 20.33143427 21.87029560 -20.16558301 C 20.67573023 16.65845189 -19.14376997 C 20.82559355 19.01417201 -16.03815144 H 21.13722004 18.43707205 -15.16686600 H 21.18863474 19.05875894 -22.32131229 C 21.21987040 18.44052389 -21.41759810 H 21.21437583 16.11552400 -19.93466301 C 21.38802897 20.53762381 -17.85719927 H 21.41929267 17.27452415 -18.61066685 H 21.58688167 17.43582492 -21.67766160 C 21.70110306 21.98819466 -19.79225503 C 21.76754125 19.78203377 -16.71105664 H 21.94368353 18.87293471 -20.70760688 C 22.22495798 21.34778100 -18.67653090 H 22.35951621 22.60013417 -20.41045052 H 22.80286763 19.80468664 -16.36772596 H 23.28056203 21.46365348 -18.42577307 21 Lattice="34.156578960000004 0.0 0.0 0.0 34.156578960000004 0.0 0.0 0.0 34.156578960000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-453.47987919 molecule_idx=2661 crystal_idx=2314 pbc="F F F" H 14.73791754 14.90927173 -16.32631290 C 15.78498106 14.96526170 -16.04645813 N 16.32429780 14.69250525 -14.86620565 N 17.05707440 17.36260878 -19.83324492 N 17.19129993 18.60253678 -20.22373204 N 16.60915062 15.75584766 -18.22765488 C 17.05498919 19.57208530 -19.29280829 C 16.77752205 17.11970833 -18.48960373 N 17.15330349 20.90740687 -19.42492040 N 16.77021185 15.34031263 -16.92135295 N 16.77594096 19.25134566 -17.94897394 N 16.62327918 17.98210082 -17.49868194 N 16.94294642 21.43327064 -18.19514106 H 17.05581221 15.14811401 -18.91866290 C 16.71740477 20.43967870 -17.30697820 H 16.52398424 20.55179662 -16.24602145 C 17.64406913 14.94232116 -15.09190639 N 17.98623408 15.34770069 -16.31407765 O 18.31444490 14.17038162 -13.01863253 N 18.66958987 14.76949906 -14.03898349 O 19.78951046 15.24021008 -14.27361066 21 Lattice="34.156578960000004 0.0 0.0 0.0 34.156578960000004 0.0 0.0 0.0 34.156578960000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-453.47987919 molecule_idx=2662 crystal_idx=2314 pbc="T T T" O 13.26862723 15.19093183 17.84002796 O 13.77037076 14.15855524 19.73152828 N 14.05717963 14.74593125 18.68323641 C 15.49877219 14.93748736 18.40878413 N 15.91536199 15.33071912 17.20589855 H 16.98918234 20.56605083 18.02053494 N 16.45239320 14.71770690 19.35612182 N 17.25933319 15.34795430 17.40836407 C 17.44296557 20.44579177 17.04317641 N 17.66941021 17.99020392 16.97906626 C 17.56795583 14.99796799 18.69640348 N 17.78327957 19.25410515 16.50300069 N 17.75345859 21.43089104 16.17133883 N 18.13573754 15.76214232 16.42581712 H 18.17752970 15.14215881 15.61328237 C 18.12692579 17.12098075 16.09330768 H 18.58619939 14.96408541 19.07033875 C 18.32281564 19.56366500 15.23820580 N 18.29708534 20.89599554 15.05263565 N 18.66718015 17.35271049 14.82960347 N 18.76220032 18.58792907 14.41352131 22 Lattice="31.2574626 0.0 0.0 0.0 31.2574626 0.0 0.0 0.0 31.2574626" Properties=species:S:1:pos:R:3 dft_energy_ryd=-354.00511783 molecule_idx=2663 crystal_idx=2315 pbc="F F F" H 12.95588442 18.00046505 -17.45881231 O 13.51705260 17.20536048 -17.50528620 H 14.55901450 18.27585094 -15.16268643 C 14.86714283 17.57406541 -17.19009408 N 15.13111526 17.67912975 -15.75546496 H 15.16483133 18.49214593 -17.71552735 H 15.35458972 15.77918285 -18.39197519 C 15.44233094 16.41705702 -15.26706105 N 15.40144600 16.06033712 -14.00462953 H 15.60913781 14.43922513 -11.76818079 N 15.82310995 15.62146855 -16.33084056 C 15.78319998 16.38118119 -17.58428648 C 15.79107582 14.75471703 -13.86572602 N 15.84853627 14.06102101 -12.67961987 C 16.18016295 13.82908938 -14.84761843 C 16.19899265 14.22499763 -16.24005275 C 16.26112802 12.76950651 -12.98700200 H 16.38774886 12.01380588 -12.21656290 N 16.46837560 12.59697623 -14.27858589 O 16.45818906 13.58398809 -17.25738333 O 17.07168339 16.79337983 -18.01601787 H 17.51369531 17.23549227 -17.26502927 16 Lattice="23.3792622 0.0 0.0 0.0 23.3792622 0.0 0.0 0.0 23.3792622" Properties=species:S:1:pos:R:3 dft_energy_ryd=-246.26076673 molecule_idx=2664 crystal_idx=2316 pbc="F F F" O 8.99819294 11.12950837 -11.14107937 S 10.09307943 10.19423732 -10.83117148 H 10.24023351 11.39136622 -13.39048804 O 10.73878544 9.68344948 -12.27840107 H 10.90569203 12.84899950 -11.31444742 C 11.13118544 10.78340269 -13.16988043 O 11.38128077 11.09045033 -10.28709636 H 11.47003236 10.28889989 -14.08846120 C 11.78802232 12.20351450 -11.17851313 C 12.23447809 11.62111220 -12.52326535 H 12.50842099 12.44445147 -13.20070441 H 12.53555457 13.31118413 -9.47490459 C 12.89200547 12.94431557 -10.44628781 H 13.12850786 10.99964640 -12.36110265 H 13.22051868 13.80360377 -11.04908358 H 13.75211360 12.27996167 -10.28321653 12 Lattice="23.18964984 0.0 0.0 0.0 23.18964984 0.0 0.0 0.0 23.18964984" Properties=species:S:1:pos:R:3 dft_energy_ryd=-211.25018521 molecule_idx=2665 crystal_idx=2317 pbc="F F F" H 8.42026614 11.25726534 -12.29733143 C 9.46275402 11.54150615 -12.19189392 S 10.05087230 12.96512358 -12.97502898 H 10.33153339 9.99498199 -10.91578978 C 10.45593219 10.91266774 -11.48548517 C 11.63120278 12.73856513 -12.36273597 C 11.70696142 11.59960198 -11.57749289 H 12.43253603 13.43251215 -12.59619765 O 12.96885206 10.09159986 -10.20597078 C 12.91252959 11.11515803 -10.88370689 O 14.00378467 11.94025983 -11.06112438 H 14.73051929 11.51850214 -10.55498612 23 Lattice="28.5035058 0.0 0.0 0.0 28.5035058 0.0 0.0 0.0 28.5035058" Properties=species:S:1:pos:R:3 dft_energy_ryd=-236.96510004 molecule_idx=2666 crystal_idx=2318 pbc="F F F" H 10.93692678 12.92682774 -14.21156646 C 11.92597773 12.56408106 -14.52863971 O 12.01862214 12.79839609 -15.95193129 H 11.98715533 11.49429335 -14.27775770 H 12.53606517 16.10416905 -13.24812128 H 12.60328363 12.11733156 -16.32785711 C 12.97828077 13.29563222 -13.68063807 O 13.09789575 13.02838354 -12.47590546 O 13.19457700 16.77117345 -12.97475520 H 13.51484592 14.33721900 -15.34891195 N 13.70151387 14.24488529 -14.34971170 H 14.29863899 16.87876221 -14.76136030 C 14.39144262 16.51279942 -13.71811328 C 14.78564944 15.02690616 -13.74711016 H 14.87733002 14.65600608 -12.71564083 H 15.18496468 17.09238679 -13.22520222 H 15.87242266 12.72307771 -15.01460168 H 15.96907200 15.19043285 -15.54549490 C 16.10558898 14.83046935 -14.51091135 C 16.60375741 13.38124644 -14.52428875 H 16.76089733 13.00459933 -13.50337681 H 16.86302913 15.48453357 -14.05102817 H 17.55447623 13.29880130 -15.06948914 23 Lattice="26.8206498 0.0 0.0 0.0 26.8206498 0.0 0.0 0.0 26.8206498" Properties=species:S:1:pos:R:3 dft_energy_ryd=-260.47742142 molecule_idx=2667 crystal_idx=2319 pbc="F F F" H 11.27537066 13.26189783 -13.04742213 H 11.64402317 14.02527323 -10.85037950 H 12.08398833 14.66209036 -14.82867957 H 12.15184226 11.78549120 -13.58946675 C 12.22328260 12.69145869 -12.97686321 O 12.42194509 12.25784925 -11.61358543 C 12.55469817 13.39008453 -10.76468803 H 12.69421482 13.01766231 -9.74384811 H 12.70863762 15.39285606 -12.46187250 C 13.08218228 14.20192438 -14.81601515 O 13.08599609 13.20972973 -15.86185560 C 13.39084169 13.58023907 -13.44542516 C 13.57624491 14.70314861 -12.41454248 O 13.70272869 14.17804275 -11.07801298 H 13.83639418 14.98281544 -15.04494787 H 14.30469291 11.80402137 -16.69035249 C 14.34423986 12.53630855 -15.87694561 H 14.49358903 15.27535990 -12.61260735 O 14.59384705 11.82210386 -14.67402363 C 14.68193289 12.75026801 -13.57163963 H 14.84904422 12.15559242 -12.66703400 H 15.15361829 13.28416488 -16.03654832 H 15.54393876 13.42891110 -13.73053802 30 Lattice="32.7016494 0.0 0.0 0.0 32.7016494 0.0 0.0 0.0 32.7016494" Properties=species:S:1:pos:R:3 dft_energy_ryd=-218.90953405 molecule_idx=2668 crystal_idx=2320 pbc="F F F" H 13.65921523 14.52647480 -18.49123887 H 13.82410202 17.34653367 -16.90485222 C 14.37345180 16.70114201 -16.21939414 C 14.51878699 15.05231847 -18.06722738 C 14.61762025 15.37053975 -16.60201498 H 14.82778698 19.50262350 -14.70426583 C 15.08885739 17.29288044 -15.16445999 C 15.40008072 18.75960574 -15.26537782 C 15.49059507 14.58740125 -15.82644136 H 15.47942521 15.23915037 -19.95013434 C 15.53213613 15.44922559 -18.87872283 H 15.68158699 18.07120280 -18.39013596 H 15.79701374 13.61527479 -16.21323960 C 15.96561167 16.49256233 -14.41218471 C 16.22097404 15.15670502 -14.76847940 C 16.41459341 19.15814189 -16.07546576 C 16.52057673 17.53429690 -17.94785716 H 16.64186426 16.98024439 -13.71043952 H 16.65757228 20.22079325 -16.16012729 C 16.69889455 16.17934542 -18.27502754 C 17.16919864 18.10545366 -16.83894355 C 17.60338104 14.63085706 -14.49974675 C 17.63652128 15.42852043 -17.54578516 H 17.65363611 14.34712877 -17.67792345 H 17.80871181 13.93624907 -13.68083411 C 18.10950519 17.33524304 -16.13187793 C 18.30176779 15.97619583 -16.43470324 H 18.49296488 17.71979780 -15.18649890 C 18.61911469 15.04175345 -15.30136893 H 19.63408448 14.68196987 -15.11486262 21 Lattice="24.207301440000002 0.0 0.0 0.0 24.207301440000002 0.0 0.0 0.0 24.207301440000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-234.51103162 molecule_idx=2669 crystal_idx=2321 pbc="F F F" H 10.43605778 12.02949162 -11.53406283 O 11.96254086 14.16772534 -9.37672095 H 11.04571143 10.94032041 -13.60012674 H 11.09183300 9.69839853 -11.50991617 O 11.52555415 13.41912900 -13.48936177 H 11.24689193 11.57620088 -9.98041626 C 11.38489831 11.75619757 -11.05329257 H 11.22484396 14.16743293 -12.84866900 C 11.83261797 14.12224042 -10.62037354 C 12.00133529 10.57639899 -13.20179382 N 11.79685337 10.42327799 -11.70222318 H 12.23629086 9.58333180 -13.60562058 O 11.23042478 14.91556003 -11.42603189 C 12.43792323 12.81227208 -11.30988009 C 12.70167502 12.96194151 -12.82682423 H 12.68499234 10.12539111 -11.27248427 C 13.09390274 11.61051070 -13.44874585 H 13.21667598 11.72480355 -14.53540165 H 13.36649618 12.56462508 -10.76978381 H 13.53806963 13.67363523 -12.96476016 H 14.05483101 11.26153515 -13.03393059 21 Lattice="24.207301440000002 0.0 0.0 0.0 24.207301440000002 0.0 0.0 0.0 24.207301440000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-234.51103162 molecule_idx=2670 crystal_idx=2321 pbc="F F F" H 10.43605778 12.17150075 -11.53406283 O 11.96254086 10.03326703 -9.37672095 H 11.04571143 13.26067196 -13.60012674 H 11.09183300 14.50259384 -11.50991617 O 11.52555415 10.78186337 -13.48936177 H 11.24689193 12.62479149 -9.98041626 C 11.38489831 12.44479480 -11.05329257 H 11.22484396 10.03355944 -12.84866900 C 11.83261797 10.07875195 -10.62037354 C 12.00133529 13.62459338 -13.20179382 N 11.79685337 13.77771438 -11.70222318 H 12.23629086 14.61766057 -13.60562058 O 11.23042478 9.28543234 -11.42603189 C 12.43792323 11.38872029 -11.30988009 C 12.70167502 11.23905086 -12.82682423 H 12.68499234 14.07560126 -11.27248427 C 13.09390274 12.59048167 -13.44874585 H 13.21667598 12.47618882 -14.53540165 H 13.36649618 11.63636729 -10.76978381 H 13.53806963 10.52735714 -12.96476016 H 14.05483101 12.93945722 -13.03393059 23 Lattice="24.74316936 0.0 0.0 0.0 24.74316936 0.0 0.0 0.0 24.74316936" Properties=species:S:1:pos:R:3 dft_energy_ryd=-206.766544 molecule_idx=2671 crystal_idx=2322 pbc="F F F" H 9.88335368 12.30292418 -11.94026181 H 10.07984947 13.71034440 -13.99156979 H 9.89029089 14.01631489 -11.48782752 C 10.50823597 13.21198640 -11.91392169 C 10.95437560 13.55767655 -13.34184226 H 11.27383309 11.51339199 -13.99124231 H 11.51402491 14.50913455 -13.32718754 H 11.42426630 12.68491003 -9.99803716 C 11.84802107 12.45179523 -13.91516522 C 11.73049245 12.96036633 -11.02016253 H 12.11667828 10.90418163 -11.59468172 H 12.18631830 12.68788346 -14.93146064 H 12.32235026 13.89133043 -10.94446361 C 12.65468549 11.86756719 -11.57987803 C 13.08181734 12.19555468 -13.03068794 H 13.60462644 11.23993791 -9.83745858 H 13.67839964 13.12901137 -12.98817922 N 13.86230347 11.66436501 -10.73139431 C 14.00104974 11.13575143 -13.68790194 H 14.70171329 10.84091725 -11.91724540 O 14.88202476 10.51155117 -12.86803813 H 14.29184408 12.57145253 -10.52324306 O 13.95846486 10.89067080 -14.88716899 10 Lattice="16.369373160000002 0.0 0.0 0.0 16.369373160000002 0.0 0.0 0.0 16.369373160000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-82.94292277 molecule_idx=2672 crystal_idx=2323 pbc="F F F" H 6.75874969 8.93116911 -8.85044173 H 7.29095094 7.31328214 -6.88807854 C 7.81735724 8.96850663 -9.14832723 H 7.91211867 8.95539877 -10.24009944 H 8.22538634 9.91506977 -8.75808776 C 8.34941282 7.56760729 -7.05290201 C 8.58738906 7.81199193 -8.53311254 H 8.54117407 8.49004610 -6.48398582 H 8.98797392 6.75764437 -6.68419559 O 9.36254496 7.12234156 -9.19382704 36 Lattice="35.725921559999996 0.0 0.0 0.0 35.725921559999996 0.0 0.0 0.0 35.725921559999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-855.26789096 molecule_idx=2673 crystal_idx=2323 pbc="F F F" O 14.77929625 19.81266778 -17.54484672 O 15.05389667 19.16992582 -19.65439522 N 15.20772645 19.07166288 -18.43139315 O 15.66299600 14.72590910 -19.26345753 H 15.84734276 17.98813350 -15.85804552 N 15.92537964 17.94119866 -17.99493313 H 16.15741979 16.85981919 -19.80902645 N 16.21281567 14.90464705 -18.17930955 O 16.15232209 14.20157358 -17.17485746 O 16.46414230 19.87075412 -14.58846204 C 16.58056803 17.95185163 -16.67213282 C 16.74734656 17.18187284 -18.94925514 H 17.05312695 15.85667160 -15.99904484 N 17.12596986 16.04783444 -18.10846437 C 17.37941278 16.58823035 -16.74283905 C 17.32613518 19.97256117 -15.44879783 N 17.48661888 19.07128473 -16.50130467 C 18.05162073 17.97005915 -19.43693162 N 18.05154134 19.30919790 -18.82851186 H 18.09061976 18.02847690 -20.52806282 H 18.08438296 20.78463209 -15.48423268 O 18.53322963 20.25735115 -20.84567307 N 18.62801001 20.38073620 -19.62909459 C 18.57007985 19.16111578 -17.44765742 N 18.78734610 16.87912002 -16.54961042 O 19.08496060 21.33389806 -18.99624874 O 19.02099537 14.86616632 -15.51961509 N 19.25143656 17.32562320 -18.88724563 H 19.20278220 20.02255701 -17.20363070 C 19.39373381 17.79950168 -17.49529207 N 19.61738903 15.80334055 -16.04422657 O 20.23712594 17.30320674 -20.93643479 N 20.44033216 17.34509878 -19.72509402 H 20.45357041 17.92712965 -17.25681944 O 20.83065757 15.97176366 -16.14165740 O 21.51890618 17.32566248 -19.13463158 30 Lattice="28.4177754 0.0 0.0 0.0 28.4177754 0.0 0.0 0.0 28.4177754" Properties=species:S:1:pos:R:3 dft_energy_ryd=-272.49768874 molecule_idx=2674 crystal_idx=2324 pbc="F F F" H 11.35467502 15.39770812 -14.23938545 H 11.63457926 14.73697347 -12.61203332 H 11.74583223 12.92087421 -14.33400180 C 12.11106380 14.93234154 -13.58678625 H 12.53473409 14.32058621 -16.26205782 C 12.59928454 13.60296199 -14.20103863 H 12.95828130 16.83944884 -12.96157094 H 13.23729379 16.63744630 -15.45119006 H 13.17344083 12.76585080 -12.27203975 C 13.26318020 13.87263069 -15.56780555 C 13.30584759 15.89200000 -13.40108555 H 13.60949300 12.93064707 -16.02068179 C 13.63129653 12.95623848 -13.25549290 H 13.90111003 15.04538594 -11.47928326 C 13.96196192 16.16499243 -14.76971464 H 13.96773404 11.98853168 -13.65229027 C 14.34721946 15.24177935 -12.46704323 C 14.45170638 14.84051038 -15.39277992 H 14.80862171 16.86071776 -14.65181397 C 14.83694831 13.90280219 -13.06871913 H 14.93747653 15.02928930 -16.35877098 H 15.19979955 15.92440261 -12.31592130 C 15.49079804 14.23355171 -14.42699874 H 15.58013760 13.44338206 -12.40391824 N 16.15321398 13.04668253 -15.07119456 H 16.31352663 14.95342536 -14.28318114 N 16.43446291 12.02107930 -14.32975774 O 16.47639872 13.09157643 -16.31760506 O 17.08377880 11.09098716 -15.08270082 H 17.12645742 11.54555028 -15.99349131 22 Lattice="37.48503528 0.0 0.0 0.0 37.48503528 0.0 0.0 0.0 37.48503528" Properties=species:S:1:pos:R:3 dft_energy_ryd=-263.06573861 molecule_idx=2675 crystal_idx=2325 pbc="F F F" H 16.40939684 20.98368973 -14.76819679 H 16.72109305 19.67304235 -20.01556717 H 17.37384238 22.36720657 -15.32188161 O 17.21781121 20.50491356 -17.34290653 C 17.42605441 21.30595049 -15.03845389 C 17.57872384 19.27760784 -19.47563221 H 18.08840258 21.19001542 -14.17480307 C 17.89961024 19.62179199 -18.17042578 C 17.94679737 20.47525914 -16.15189300 C 18.47136421 18.35374568 -20.03863369 N 18.48360865 17.78121208 -21.31719906 N 18.98857177 19.69096311 -16.15497697 C 19.00074749 19.11835277 -17.43351951 C 19.52541961 16.99693995 -21.32026650 C 19.57247063 17.85029319 -19.30170983 H 19.38382271 16.28222639 -23.29736113 C 19.89332308 18.19444702 -17.99651936 C 20.04617441 16.16627408 -22.43371703 O 20.25433107 16.96723089 -20.12922489 H 20.09838545 15.10501193 -22.15030863 H 20.75102683 17.79910097 -17.45663456 H 21.06283180 16.48853455 -22.70397864 10 Lattice="17.599128120000003 0.0 0.0 0.0 17.599128120000003 0.0 0.0 0.0 17.599128120000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-197.48243032 molecule_idx=2676 crystal_idx=2326 pbc="F F F" H 6.88710247 9.83278610 -8.05338771 H 7.57728482 8.91367654 -6.85712077 O 7.68248986 7.35399068 -9.45319950 N 7.75422034 9.66377271 -7.53340262 C 8.62921788 8.12540436 -9.29272160 N 8.72120936 9.22929379 -8.42664562 N 9.88626047 8.19432223 -9.87833058 N 9.92968634 9.86412307 -8.52102260 H 10.27835744 7.56381264 -10.57015011 N 10.63497573 9.23962256 -9.39482357 24 Lattice="31.07123712 0.0 0.0 0.0 31.07123712 0.0 0.0 0.0 31.07123712" Properties=species:S:1:pos:R:3 dft_energy_ryd=-278.8553883 molecule_idx=2677 crystal_idx=2327 pbc="F F F" O 13.42807305 14.73567948 -18.11240456 O 14.29758637 13.22655114 -13.44127338 H 14.19181661 16.30531837 -16.23785590 H 13.94256282 13.88103960 -15.81257350 C 14.79483259 14.21598287 -14.00158616 C 14.64949181 14.76538685 -18.32520539 N 14.66183543 14.44294553 -15.36211926 H 14.55957250 13.97900239 -20.19170200 H 14.87580639 17.10456613 -13.72872114 C 15.06603894 15.65252509 -16.08524014 H 15.50532094 15.02830923 -12.31097549 N 15.22646929 14.22911814 -19.46766267 N 15.56030974 15.31986505 -17.42270700 N 15.57988507 15.14158713 -13.31904930 C 15.80100439 16.50149024 -13.82666430 C 16.15698225 16.39054959 -15.31023828 H 16.29661668 17.38626741 -15.75195356 H 16.11440996 14.60028468 -19.79274793 H 16.49817486 14.91830003 -17.43420567 H 17.10496369 15.83255033 -15.39403000 C 16.91794225 17.16691000 -13.02483398 H 16.66489175 17.19620728 -11.95467262 H 17.07398662 18.19936952 -13.36681079 H 17.85424468 16.60301253 -13.14758564 21 Lattice="26.95210308 0.0 0.0 0.0 26.95210308 0.0 0.0 0.0 26.95210308" Properties=species:S:1:pos:R:3 dft_energy_ryd=-237.79333211 molecule_idx=2678 crystal_idx=2328 pbc="F F F" H 10.88544155 12.87299523 -14.70115664 O 11.29745625 13.14981578 -15.53986225 H 12.25370826 13.72478354 -13.06691262 H 12.61303128 11.52366039 -15.23533709 C 12.62507052 12.56799047 -15.57877513 H 12.68170963 14.98038458 -15.37925302 H 12.85903209 14.70879614 -10.83180126 H 12.93657143 12.60858658 -16.63095191 O 13.24534060 11.94835222 -12.78626983 C 13.26851024 13.31991597 -13.22549780 C 13.59942491 13.39153737 -14.73323608 O 13.61545954 14.76133397 -15.18196263 H 13.75421797 13.20646483 -10.49123597 C 13.83761572 14.21581665 -10.91605808 H 14.17983441 11.73517033 -12.58005559 C 14.25714878 14.14132137 -12.37625675 H 14.33656137 15.14815642 -12.81319274 H 14.57426167 14.78577117 -10.33635899 H 14.61683121 12.99201857 -14.89248822 O 15.56019503 13.48433172 -12.41100636 H 15.97500544 13.70522463 -13.26475881 25 Lattice="29.775120480000002 0.0 0.0 0.0 29.775120480000002 0.0 0.0 0.0 29.775120480000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-199.07337757 molecule_idx=2679 crystal_idx=2329 pbc="F F F" O 12.51686486 11.99755202 -16.59378295 N 13.16228509 12.98381388 -16.97668969 H 13.26606059 12.39772685 -14.36060415 C 13.84238455 13.29230136 -14.60472299 C 13.86681699 13.70462650 -15.94757980 H 13.85922804 12.63363667 -12.09904127 H 13.98472692 14.32449128 -11.55606680 H 14.09161488 16.29372288 -17.88044528 H 14.09512904 14.60294707 -18.43881254 C 14.45222396 13.55269257 -12.18661697 C 14.52697767 14.00127037 -13.62787837 C 14.57915638 14.85913528 -16.34750109 C 14.59870992 15.32001978 -17.78379272 C 15.27894675 15.58485390 -15.35751942 C 15.27234761 15.15269141 -14.01187061 H 15.44926870 13.35760496 -11.76439375 H 15.53084541 17.36415222 -16.56421173 H 15.61287485 16.91120959 -12.79459574 H 15.63349418 15.46732723 -18.12771998 C 16.04361683 16.82744109 -15.75587735 C 16.06480843 15.92346996 -12.98230641 H 16.11950373 15.39887422 -12.02309906 H 16.16601017 17.51960131 -14.91489580 H 17.05287375 16.57625692 -16.12468378 H 17.09062274 16.10997274 -13.33268371 13 Lattice="24.64606116 0.0 0.0 0.0 24.64606116 0.0 0.0 0.0 24.64606116" Properties=species:S:1:pos:R:3 dft_energy_ryd=-176.23566958 molecule_idx=2680 crystal_idx=2330 pbc="F F F" H 9.29548889 12.05729800 -11.52024190 C 10.24230921 11.58257630 -11.80724121 H 10.04037377 10.57282360 -12.19224507 H 10.90297242 11.52940196 -10.93090248 S 11.00117344 12.62014031 -13.08971614 H 12.39173628 10.66490292 -13.43368593 C 12.58503401 11.73498065 -13.27158206 H 13.06126741 12.14764589 -14.17280457 S 13.74956505 11.82725298 -11.87230017 H 13.24298402 14.19616314 -11.86173890 C 14.15606063 13.59357490 -11.96420577 H 14.83963461 13.81023405 -11.13375811 H 14.65638092 13.82798601 -12.91455835 8 Lattice="19.94597136 0.0 0.0 0.0 19.94597136 0.0 0.0 0.0 19.94597136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-114.2665721 molecule_idx=2681 crystal_idx=2331 pbc="F F F" H 8.17955263 9.94250620 -10.93948942 N 9.04406190 9.53447539 -10.59365541 O 9.29917211 11.43837937 -9.30845447 H 9.55166670 8.96444753 -11.26434843 C 9.77346582 10.39682366 -9.77595458 N 11.08226342 9.98526399 -9.53039977 H 11.28709584 8.99007336 -9.56179908 H 11.52930612 10.49461504 -8.77248343 12 Lattice="20.4107148 0.0 0.0 0.0 20.4107148 0.0 0.0 0.0 20.4107148" Properties=species:S:1:pos:R:3 dft_energy_ryd=-247.40969394 molecule_idx=2682 crystal_idx=2331 pbc="F F F" H 8.16427371 11.27930001 -10.73641927 O 8.59524728 9.16583496 -12.06435331 N 9.04149081 10.81651976 -10.50714070 C 9.33380248 9.64359172 -11.20957166 O 9.51384407 12.45334605 -8.94307133 C 9.82968563 11.41951187 -9.52239862 N 10.55296266 9.06839347 -10.83959611 H 10.81616263 8.21267749 -11.32391721 N 11.01575877 10.72610406 -9.26402343 C 11.44824387 9.54700133 -9.87840160 H 11.62606611 11.12110415 -8.55178357 O 12.50532131 8.98947442 -9.60218252 47 Lattice="42.73512264 0.0 0.0 0.0 42.73512264 0.0 0.0 0.0 42.73512264" Properties=species:S:1:pos:R:3 dft_energy_ryd=-700.95655682 molecule_idx=2683 crystal_idx=2332 pbc="F F F" O 17.76863347 21.46279487 -20.10974605 H 18.35848209 18.04268208 -24.36757127 H 18.37761222 20.48195206 -24.89231137 H 18.70350891 23.80810485 -21.51543738 C 18.74046451 18.75743326 -23.63885658 C 18.74779815 20.12474687 -23.93174468 N 18.83531389 22.00635285 -19.82217612 O 19.01055059 22.82804969 -18.92052577 C 19.23616736 18.31238552 -22.41020004 H 19.24468024 17.24805556 -22.17524175 C 19.23250561 21.04073265 -22.99732070 H 19.24274047 22.09975844 -23.24554260 H 19.54123566 25.92645082 -22.46380102 H 19.63714110 20.15531353 -18.39933315 C 19.72603439 19.22722501 -21.47722978 C 19.71719821 20.60451452 -21.75321093 C 19.77680600 23.94836264 -21.64689640 H 20.12007417 18.86165483 -20.53110460 C 20.15436956 21.61266453 -20.69457108 C 20.24875201 25.14927358 -22.17565233 C 20.66398628 22.92785535 -21.27123056 C 20.70360773 20.30649960 -18.56853909 C 21.13752239 21.03722651 -19.68528590 H 21.26174697 19.21276467 -16.80049440 C 21.62497169 25.35726003 -22.31542678 C 21.62095011 19.77575081 -17.66138918 H 22.00236529 26.30111882 -22.70849950 C 22.04378033 23.12616242 -21.44826083 O 22.25507052 19.73609599 -23.72240741 O 22.10929403 21.92318594 -23.94918225 C 22.51443714 24.34904713 -21.94927808 C 22.51303867 21.22403727 -19.88242631 N 22.52209386 20.88934063 -23.42048566 C 22.99179092 19.97947592 -17.84994273 C 23.02637549 22.03675335 -21.05643727 C 23.42994016 20.70795405 -18.95426654 O 23.40192847 18.96444660 -21.45622573 H 23.58731588 24.50285064 -22.05839092 C 23.54381588 21.17854978 -22.26204237 H 23.71313974 19.58012455 -17.13805514 H 23.95964599 22.52599454 -20.73534163 N 24.17821596 19.86712699 -21.74484047 H 24.49730454 20.87747779 -19.10624786 N 24.73094184 21.90469119 -23.03860736 O 24.99763285 21.42530724 -24.13618908 O 25.29144821 22.84133283 -22.47646130 O 25.40326869 19.88875935 -21.58127052 15 Lattice="23.7060432 0.0 0.0 0.0 23.7060432 0.0 0.0 0.0 23.7060432" Properties=species:S:1:pos:R:3 dft_energy_ryd=-285.63814211 molecule_idx=2684 crystal_idx=2333 pbc="F F F" N 10.00962992 12.55514689 -9.48092954 H 10.02531367 13.83034466 -11.22956197 C 10.12671667 12.85565413 -10.76087427 H 10.23441259 10.60573902 -8.54692714 C 10.25088543 11.19382666 -9.46007580 N 10.41605395 11.71962519 -11.48758789 N 10.50433216 10.63494629 -10.63791826 S 10.67305587 11.58990415 -13.16223864 N 12.35902051 11.77468997 -13.27404834 N 12.96458000 13.01499318 -13.31135299 H 13.07075775 9.73377279 -13.21027894 C 13.32389252 10.78915282 -13.25143736 C 14.25160179 12.68759938 -13.31910078 N 14.52614180 11.33274879 -13.28759642 H 15.02859596 13.44684658 -13.34506212 30 Lattice="41.3683578 0.0 0.0 0.0 41.3683578 0.0 0.0 0.0 41.3683578" Properties=species:S:1:pos:R:3 dft_energy_ryd=-410.78740753 molecule_idx=2685 crystal_idx=2334 pbc="F F F" H 15.59126978 -22.41536739 22.58290027 H 15.95769063 -23.47791564 21.37430740 N 16.35506646 -22.95293665 22.16187772 H 17.09976560 -21.21311634 21.04319279 N 17.30916466 -22.03669587 21.65732317 O 18.04028878 -19.99520850 20.24778527 C 18.60992041 -22.24648191 21.86109444 H 18.88649562 -23.10426199 22.47790489 H 18.95255483 -18.19162119 18.92435499 C 19.26179022 -20.28847025 20.48972251 C 19.60871452 -21.43517900 21.32017570 C 20.00483536 -18.40574027 19.12093632 N 20.47977852 -16.57638059 17.67624523 C 20.35118438 -19.48495123 19.93365920 H 20.95033630 -15.71005845 17.95472185 N 20.90389656 -17.60333565 18.55245678 H 20.80096373 -16.80557966 16.72903348 C 21.00082975 -21.79337002 21.60245213 O 21.28928936 -22.80628336 22.32627875 C 21.75047617 -19.79739195 20.19106586 H 21.89951569 -17.85602546 18.75952722 C 22.05064782 -20.96634887 21.01832466 O 22.68886964 -19.07757963 19.70322256 H 23.05676070 -22.91168831 22.33148811 C 23.39495402 -21.28720240 21.19784820 N 23.81770749 -22.33297316 21.90857108 H 24.16230710 -20.66598515 20.73150088 H 25.36508076 -23.52661071 21.51152945 N 25.20186787 -22.62254697 21.96770341 H 25.46743818 -22.72215432 22.95225649 24 Lattice="27.89990028 0.0 0.0 0.0 27.89990028 0.0 0.0 0.0 27.89990028" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.47069789 molecule_idx=2686 crystal_idx=2335 pbc="F F F" H 10.76507700 14.80613252 -13.48334962 O 11.52913118 15.35780529 -13.73722890 H 11.95696488 11.98328436 -12.14906764 O 11.72002855 12.67577656 -12.79501912 H 12.28518917 13.90127485 -15.03515787 C 12.58257990 14.45697978 -14.12584422 H 12.72816369 16.71771682 -15.27964715 C 12.91184453 13.44952133 -13.02443805 H 13.19060559 13.99284208 -12.10188083 O 13.54604224 16.23882972 -15.51545218 O 14.34660318 11.65377037 -12.37714451 C 13.80488177 15.32092413 -14.43805606 H 14.08493509 15.88057685 -13.52497094 C 14.08770514 12.57169649 -13.45454269 H 13.80769070 12.01204473 -14.36764708 H 15.16439487 11.17490189 -12.61298433 H 14.70200054 13.89974573 -15.79074879 C 14.98078597 14.44305788 -14.86819530 C 15.31001804 13.43566277 -13.76677095 H 15.60742672 13.99137721 -12.85746528 O 16.17258954 15.21684060 -15.09763054 H 15.93564563 15.90932336 -15.74354037 O 16.36345272 12.53479363 -14.15535067 H 17.12756432 13.08644205 -14.40918776 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2687 crystal_idx=2335 pbc="F F F" O 4.62511828 4.99917061 -4.86855788 H 4.93280791 4.97840371 -5.79183205 H 5.44207379 5.02242569 -4.33961007 12 Lattice="21.15805104 0.0 0.0 0.0 21.15805104 0.0 0.0 0.0 21.15805104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-197.51573556 molecule_idx=2688 crystal_idx=2336 pbc="F F F" H 9.34045043 9.28162658 -12.79926259 H 9.56108390 12.18762811 -8.86235782 H 9.62901072 9.83858830 -10.43356254 N 10.10094289 11.31614996 -8.89496649 N 10.25440826 9.18220815 -12.35271556 N 10.29914257 9.96945627 -11.19539072 H 10.40095687 11.07441754 -7.94734711 H 10.41623948 8.19928660 -12.11661398 N 11.24235153 11.46364540 -9.72096136 C 11.30152894 10.87165155 -10.97665581 H 11.85539424 12.27267874 -9.61901008 S 12.53595138 11.28012404 -12.01861720 36 Lattice="44.176345919999996 0.0 0.0 0.0 44.176345919999996 0.0 0.0 0.0 44.176345919999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-362.06751346 molecule_idx=2689 crystal_idx=2337 pbc="F F F" H 18.07417425 25.59283656 -24.81097413 H 18.61123568 23.84790461 -26.50923438 C 18.83986590 24.84409653 -24.60239588 C 19.14580784 23.86813435 -25.55874892 H 19.28689506 25.62122607 -22.63408228 C 19.52119776 24.86055182 -23.37902022 C 20.14153254 22.92395885 -25.29961695 O 20.24493770 21.34618764 -21.49495468 H 20.41628096 22.17922779 -26.04623946 C 20.49881063 23.90039745 -23.10991654 C 20.82131996 22.92736828 -24.06969964 H 20.80212926 19.83550450 -19.34399791 H 21.02706503 23.90961380 -22.15723715 C 21.48389391 21.44728006 -21.37982597 C 21.57612421 20.54039080 -19.03888043 H 21.67150183 19.84958696 -16.99289418 C 21.96384379 21.97292995 -23.88379436 C 22.05318737 20.56165043 -17.72579079 C 22.07865902 21.44207633 -19.99046600 C 22.36789236 21.58416183 -22.53869669 O 22.61576623 21.61263508 -24.90175443 C 23.01074287 21.50982366 -17.34088624 C 23.04068875 22.38732623 -19.59718790 H 23.37074043 21.53512066 -16.31178606 H 23.39619531 18.68448978 -22.89805562 H 23.40825032 23.11076336 -20.32758558 C 23.49408561 22.43349351 -18.27495467 H 23.75540172 19.66732528 -24.37559824 S 23.95180094 20.92476784 -22.33391310 C 24.06939347 19.41768983 -23.35659101 H 24.21753569 23.19243423 -17.97309010 H 24.77040689 22.02029696 -24.30974014 H 25.06713278 22.96901104 -22.79768672 H 25.10838524 19.06554922 -23.30711754 C 25.10055058 21.97871983 -23.26616357 H 26.10268110 21.54158206 -23.16753544 11 Lattice="22.31244792 0.0 0.0 0.0 22.31244792 0.0 0.0 0.0 22.31244792" Properties=species:S:1:pos:R:3 dft_energy_ryd=-354.60829041 molecule_idx=2690 crystal_idx=2338 pbc="F F F" O 7.52256961 9.71289456 -10.60379211 C 8.62330402 10.21963128 -10.72336814 S 9.05589048 11.39964532 -12.02151668 S 10.03171130 9.83709664 -9.65862365 C 10.71148087 11.60554587 -11.53416620 C 11.15522422 10.89473095 -10.45867752 S 11.85530081 12.71980217 -12.29045944 H 13.47146029 10.90750667 -12.26792301 S 12.82205182 11.17177410 -9.94288725 C 13.26747397 11.76840700 -11.61579990 H 14.14431674 12.42374966 -11.54357033 21 Lattice="31.29413616 0.0 0.0 0.0 31.29413616 0.0 0.0 0.0 31.29413616" Properties=species:S:1:pos:R:3 dft_energy_ryd=-288.69154273 molecule_idx=2691 crystal_idx=2339 pbc="F F F" H 12.28528033 15.77805236 -14.42135050 H 12.20859152 13.91600443 -12.58373710 N 13.05412165 15.17508176 -14.14859633 C 13.07206407 14.17819471 -13.18497960 N 14.24134859 13.59361282 -13.09358710 C 14.31375551 15.21417401 -14.70720345 N 14.76118470 15.99682288 -15.66160574 H 14.84902616 17.44558182 -17.41350168 N 15.00944114 14.24064390 -14.04088829 C 15.91599035 17.53425148 -17.63211941 C 16.09219798 15.73007171 -15.94679280 H 16.08026992 17.45394356 -18.71734956 H 16.27279733 18.52335321 -17.29623057 C 16.43306120 14.01219194 -14.34975208 N 16.64212140 16.46203335 -16.96009172 N 16.88906699 14.83293753 -15.33815368 O 17.05047703 13.15745206 -13.72654336 C 18.06704505 16.34179488 -17.26664376 H 18.23077804 16.69927997 -18.29154864 H 18.38630650 15.29894265 -17.17464443 H 18.67784442 16.94834886 -16.57744996 21 Lattice="35.53503912 0.0 0.0 0.0 35.53503912 0.0 0.0 0.0 35.53503912" Properties=species:S:1:pos:R:3 dft_energy_ryd=-252.65321613 molecule_idx=2692 crystal_idx=2340 pbc="F F F" H 14.32315838 18.85518162 -15.12615031 H 15.13306347 19.15285431 -17.45865369 C 15.27830920 18.42439970 -15.42864160 H 15.70482621 17.58047049 -13.48360082 C 15.73295941 18.59377225 -16.73775632 C 16.05264965 17.70908943 -14.50827230 H 16.77238095 18.93182332 -19.13910136 C 16.96641820 18.04809653 -17.14790464 C 17.28277620 17.16160782 -14.90614059 C 17.40274079 18.27227490 -18.51895550 C 17.73854846 17.32707019 -16.21186127 H 17.89156085 16.61209368 -14.18728623 H 18.24058132 18.74085991 -20.83446427 N 18.48352825 17.74480641 -19.01333361 H 18.69821907 16.91690084 -16.52404485 N 18.79544765 18.07042061 -20.29118398 C 19.90512365 17.55653300 -20.93695402 H 20.34388756 16.41744550 -19.27093819 S 20.26143333 18.03830998 -22.49630494 N 20.63238980 16.67110565 -20.21267299 H 21.44599483 16.26088110 -20.65177584 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2693 crystal_idx=2340 pbc="F F F" H 4.47674846 5.57021079 -4.81802609 H 5.17768215 4.23812121 -5.14124068 O 5.34556937 5.19166802 -5.04073325 30 Lattice="30.3567642 0.0 0.0 0.0 30.3567642 0.0 0.0 0.0 30.3567642" Properties=species:S:1:pos:R:3 dft_energy_ryd=-396.20575153 molecule_idx=2694 crystal_idx=2341 pbc="F F F" H 12.23540358 16.82901678 -13.06387251 H 12.99627430 17.69071518 -14.43283038 C 13.12573747 16.87535609 -13.70862634 H 13.21082098 15.16246660 -18.39952397 C 13.34332032 15.57685500 -14.44613460 N 13.42348884 15.63790657 -15.78479730 H 13.93558646 13.52385910 -18.33478572 C 13.51484826 14.36155266 -13.75385687 C 13.72696365 14.48899719 -16.42731900 H 13.46745175 14.33531274 -12.66265038 N 13.76391436 13.20737402 -14.38558044 C 13.88010741 13.28699370 -15.72542953 C 13.96803476 14.53714106 -17.90842319 H 14.10760369 12.35832342 -16.25525048 S 14.47400574 17.28781355 -12.53844167 H 15.59260710 18.11097616 -14.53401778 S 15.55518185 15.34134520 -18.36725233 C 15.90312848 17.50599495 -13.67145122 H 16.56064608 13.31605307 -17.47260500 N 16.39182283 15.93526175 -15.46543692 C 16.52043746 16.21674659 -14.15583448 H 16.62303290 18.08106621 -13.07143441 C 16.74989022 14.39618742 -17.37154508 C 16.87596493 14.76001106 -15.89756294 C 17.19345980 15.34023880 -13.28944855 H 17.30971555 15.58481549 -12.23039745 C 17.52536642 13.88330941 -15.01333588 N 17.70781608 14.17390351 -13.71270800 H 17.71684178 14.58310871 -17.86586178 H 17.91239096 12.92316190 -15.36544966 40 Lattice="37.43915364 0.0 0.0 0.0 37.43915364 0.0 0.0 0.0 37.43915364" Properties=species:S:1:pos:R:3 dft_energy_ryd=-762.96022208 molecule_idx=2695 crystal_idx=2342 pbc="F F F" H 15.04532841 16.63900422 -20.71473788 H 15.45162297 18.12144834 -19.73887336 C 15.73096881 17.09303530 -19.98667001 H 15.84543019 16.47308965 -19.09191317 H 16.41542075 20.26519723 -15.72270250 O 16.48864286 20.33314812 -20.05109773 O 16.71015094 18.48935803 -17.57232744 O 17.23470620 18.09117830 -21.92216999 S 17.29004100 17.12608935 -20.82881515 H 17.27366768 18.93078858 -14.90675499 C 17.39465611 19.91484646 -15.37794595 O 17.71446307 15.76316553 -21.13678186 C 17.79790094 19.06490171 -17.61884943 O 17.88167437 15.51531330 -18.11037425 H 17.84841652 20.62128126 -14.67941315 S 17.90200010 20.59522769 -19.83916500 O 18.32356129 21.73999167 -19.03953073 N 18.28219980 19.79899290 -16.55018350 H 18.37683345 21.53929924 -21.88930848 C 18.59362341 17.71267991 -19.64098898 C 18.63776340 19.06293346 -18.89481087 H 18.51536773 19.73939539 -21.96322773 C 18.77175673 20.64060193 -21.39732176 S 19.03549468 16.34870542 -18.40417705 H 19.45298102 17.71804105 -20.33107739 O 19.72518583 17.03617267 -17.30839382 C 19.58934184 20.30312367 -16.44611044 H 19.77132959 15.01562782 -20.22148510 H 19.84394026 20.73195674 -21.20079313 O 19.99083671 20.87678440 -15.43621873 C 20.11683868 19.43527508 -18.70464955 C 20.25296086 15.41199271 -19.32070314 N 20.45160440 20.09813471 -17.54474647 H 20.57428347 14.60906959 -18.64536235 O 20.94553959 19.18490586 -19.59208395 H 21.08667279 16.08663579 -19.55102480 C 21.83949705 20.56529323 -17.36839016 H 21.81689196 21.55469286 -16.90180028 H 22.31196210 20.59804959 -18.35321356 H 22.38772643 19.87385530 -16.71509045 15 Lattice="24.35134968 0.0 0.0 0.0 24.35134968 0.0 0.0 0.0 24.35134968" Properties=species:S:1:pos:R:3 dft_energy_ryd=-176.85937076 molecule_idx=2696 crystal_idx=2343 pbc="F F F" H 10.18430419 13.58182392 -13.12571882 H 10.36713981 13.68467618 -14.87001410 N 10.59200415 13.23679800 -13.98884430 H 11.09646257 12.63738733 -9.44076981 N 11.37642963 12.62193757 -11.49850818 C 11.74019706 12.28075015 -10.24912127 C 11.78863654 12.56761258 -13.90642597 C 12.16959266 12.17459529 -12.49779005 N 12.49989897 12.29833237 -14.95250954 C 12.87345445 11.50940715 -9.99013229 N 13.27889495 11.42130446 -12.35520387 H 13.16319024 11.24048217 -8.97586739 H 13.32701035 11.76100843 -14.66294138 C 13.61945029 11.09546706 -11.09830278 H 14.51883639 10.48391959 -10.98335254 26 Lattice="33.93145728 0.0 0.0 0.0 33.93145728 0.0 0.0 0.0 33.93145728" Properties=species:S:1:pos:R:3 dft_energy_ryd=-350.7689262 molecule_idx=2697 crystal_idx=2344 pbc="F F F" H 14.32209756 15.29557650 14.67535329 H 14.33504128 17.46091373 13.56737186 C 15.29887852 15.55707896 14.23611389 C 15.32544227 17.02846851 13.74826688 S 15.59094774 20.14338928 13.86370516 H 15.52823353 14.85360338 13.42727696 H 15.93113739 17.16623380 12.83980507 N 15.98082014 17.71093311 14.87206640 C 16.19529551 19.10193743 15.01032365 N 16.35963805 15.54712790 15.26211738 H 16.50030154 14.76845498 15.89848990 C 16.59355957 16.81628041 15.70543022 H 16.86374074 16.83055102 19.36077004 N 16.90875862 19.46364400 16.12191874 N 17.32049725 17.14745106 16.75783770 C 17.41236871 18.51369450 16.90817811 H 17.48671786 17.65067618 20.80244407 H 17.44956922 15.15201290 21.15491456 C 17.76002987 16.97073588 19.98128330 C 18.22730123 15.61782536 20.53325208 S 18.31691639 19.14397690 18.27315071 H 18.46311079 14.92873255 19.70796980 C 18.84951595 17.62016838 19.12217864 H 19.13241543 15.72695870 21.14991354 H 19.20972342 16.92189503 18.35473891 H 19.70831202 17.93205026 19.73549967 26 Lattice="33.93145728 0.0 0.0 0.0 33.93145728 0.0 0.0 0.0 33.93145728" Properties=species:S:1:pos:R:3 dft_energy_ryd=-350.7689262 molecule_idx=2698 crystal_idx=2344 pbc="F F F" H 14.32209756 18.63291355 -19.25313675 H 14.33504128 16.46757632 -20.36111818 C 15.29887852 18.37141109 -19.69237615 C 15.32544227 16.90002154 -20.18022316 S 15.59094774 13.78510077 -20.06478488 H 15.52823353 19.07488667 -20.50121308 H 15.93113739 16.76225625 -21.08868497 N 15.98082014 16.21755694 -19.05642364 C 16.19529551 14.82655262 -18.91816639 N 16.35963805 18.38136215 -18.66637266 H 16.50030154 19.16003507 -18.03000014 C 16.59355957 17.11220964 -18.22305982 H 16.86374074 17.09793903 -14.56772000 N 16.90875862 14.46484605 -17.80657130 N 17.32049725 16.78103899 -17.17065234 C 17.41236871 15.41479555 -17.02031193 H 17.48671786 16.27781387 -13.12604597 H 17.44956922 18.77647715 -12.77357548 C 17.76002987 16.95775417 -13.94720674 C 18.22730123 18.31066469 -13.39523796 S 18.31691639 14.78451315 -15.65533933 H 18.46311079 18.99975750 -14.22052024 C 18.84951595 16.30832167 -14.80631140 H 19.13241543 18.20153135 -12.77857650 H 19.20972342 17.00659502 -15.57375113 H 19.70831202 15.99643979 -14.19299037 17 Lattice="32.893643159999996 0.0 0.0 0.0 32.893643159999996 0.0 0.0 0.0 32.893643159999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-490.03533537 molecule_idx=2699 crystal_idx=2345 pbc="F F F" S 12.94036454 14.37006855 18.68176686 S 12.79478495 16.22691042 19.78119018 N 14.16602965 14.89844016 17.74510435 N 14.01226518 16.93259927 18.95074028 C 14.57347113 16.15901504 17.99249594 C 15.65939488 16.73381744 17.21296061 H 15.86627361 18.83195901 17.80932708 C 16.20266771 18.00110452 17.19929278 O 16.31649670 15.91898643 16.31837070 C 17.25808766 17.97604347 16.25041282 C 17.29661308 16.69492185 15.74251696 H 17.92121317 18.78238554 15.95771763 N 17.95000697 14.81634365 14.35034896 C 18.18036527 16.07726062 14.76581781 S 19.01423041 14.24325836 13.25513328 N 19.21991466 16.81680847 14.31363893 S 20.17541980 16.06767649 13.22076415 26 Lattice="30.251770920000002 0.0 0.0 0.0 30.251770920000002 0.0 0.0 0.0 30.251770920000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-498.34036304 molecule_idx=2700 crystal_idx=2346 pbc="F F F" H 12.49065979 16.94741292 -12.97157904 H 12.60844826 15.32942607 -13.76968444 H 12.78808331 15.42936428 -17.44330633 O 12.76425935 17.31292175 -15.78545628 H 12.86620585 13.63176681 -17.31918475 C 13.16211238 16.20951174 -13.42765936 C 13.43619932 14.56677325 -17.23704627 S 13.84813622 17.02012247 -14.86851538 H 13.98058071 15.93256839 -12.75689694 O 13.89426025 14.59224607 -15.85494677 H 14.29538635 14.56306497 -17.92340491 N 14.77590521 15.75566419 -15.69245963 O 14.80903932 18.02462271 -14.46187758 H 15.61288348 12.88556547 -16.80610497 O 15.90105268 14.75445022 -13.85756986 N 15.97286075 15.48355810 -15.12892485 H 16.33254819 12.63891209 -15.16300639 H 16.35926885 16.51323710 -12.78651542 C 16.52253182 12.93574080 -16.20033808 H 16.56802528 14.92202237 -11.94532794 C 16.71006552 15.47527723 -12.88317169 O 16.96517358 15.22039586 -17.49792672 S 17.11018239 14.62775427 -16.18465673 H 17.33699258 12.34517630 -16.63851547 H 17.76634771 15.45380962 -13.18095775 O 18.36177132 14.66761532 -15.45394705 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2701 crystal_idx=2347 pbc="F F F" H 4.42309982 5.05777442 -5.54396261 O 5.10887500 4.61810825 -5.01090636 H 5.46802518 5.32411734 -4.44513105 18 Lattice="26.328546720000002 0.0 0.0 0.0 26.328546720000002 0.0 0.0 0.0 26.328546720000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-295.10551243 molecule_idx=2702 crystal_idx=2347 pbc="F F F" H 10.06541229 11.75172390 -11.54752651 O 10.74912905 11.17062861 -11.92992303 H 10.84644660 13.86204611 -11.96793543 C 11.69859626 13.34984290 -12.42006074 C 11.75398807 11.94289647 -12.46206168 H 11.88202735 15.77518012 -12.54935808 O 12.71862458 15.46824710 -12.94374635 C 12.75203492 14.07692036 -12.96034341 C 12.82782295 11.27890855 -13.04514979 H 12.85759552 10.19241598 -13.08112547 C 13.88755727 12.02124536 -13.58439176 C 13.88497872 13.45954677 -13.54228527 H 14.30295457 15.87594018 -13.59259008 O 14.91110401 11.34685178 -14.13801460 C 15.05573677 14.17331797 -14.08086368 O 15.12679919 15.52652518 -14.00947672 H 15.56781169 12.06455772 -14.45113381 O 16.01816643 13.56999135 -14.60079980 12 Lattice="23.27067036 0.0 0.0 0.0 23.27067036 0.0 0.0 0.0 23.27067036" Properties=species:S:1:pos:R:3 dft_energy_ryd=-217.91140592 molecule_idx=2703 crystal_idx=2348 pbc="F F F" H 8.43460541 12.82527159 -10.68030851 N 9.35323570 12.76193149 -11.10491095 H 9.70675320 13.50465851 -11.70257493 O 9.78455192 10.66461772 -10.23324015 C 10.10487441 11.64722472 -10.91171683 C 11.46653831 11.72097662 -11.64427934 O 11.78596331 12.67104324 -12.36251741 S 12.46436632 10.30703311 -11.30445352 H 13.66656821 10.80830126 -13.34546205 C 13.91244125 10.80775889 -12.27704698 H 14.22785863 11.81414455 -11.97683113 H 14.70426911 10.07906403 -12.06868393 13 Lattice="21.838972679999998 0.0 0.0 0.0 21.838972679999998 0.0 0.0 0.0 21.838972679999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-234.95737248 molecule_idx=2704 crystal_idx=2349 pbc="F F F" H 8.07120257 10.41212361 -12.78911265 O 8.39384497 10.22228652 -11.88055756 H 9.58914388 10.45271758 -9.68984731 C 9.70521511 10.59347124 -11.84294220 O 10.29139998 11.07669712 -12.80683441 C 10.32052976 10.28895556 -10.49050117 H 10.53563726 9.20620809 -10.47764599 C 11.57080747 11.04776960 -10.18976014 N 12.06642642 11.26823791 -8.97376896 H 12.29123855 11.65072684 -12.10336093 N 12.41874962 11.59032103 -11.09383101 N 13.23175271 11.96254804 -9.16647808 N 13.45521160 12.16909673 -10.43651944 19 Lattice="32.986359 0.0 0.0 0.0 32.986359 0.0 0.0 0.0 32.986359" Properties=species:S:1:pos:R:3 dft_energy_ryd=-246.875004 molecule_idx=2705 crystal_idx=2350 pbc="F F F" H 13.04096360 18.10212630 -14.46275611 O 13.43059389 16.90712127 -12.83652990 C 13.68536159 17.33493295 -13.97449907 H 14.79698587 17.97107638 -16.68484519 C 14.81494579 16.88916061 -14.75790225 C 15.26283159 17.23569025 -16.03556290 H 15.57712530 15.53197066 -13.33659474 N 15.68824636 15.93833198 -14.26172786 C 16.42794028 16.47143697 -16.31360101 C 16.65937342 15.67370626 -15.17890386 S 16.69385499 17.25896016 -18.97254248 C 17.23318030 16.46500111 -17.52342248 H 17.43688880 14.94237120 -14.98739803 C 18.08819117 16.76404634 -19.85280789 H 18.20047369 17.04654537 -20.89486828 C 18.45402423 15.84688140 -17.74382725 C 18.93793862 16.01529943 -19.06916392 H 18.98378819 15.29349551 -16.96932596 H 19.87614607 15.60069967 -19.43257456 16 Lattice="25.53665184 0.0 0.0 0.0 25.53665184 0.0 0.0 0.0 25.53665184" Properties=species:S:1:pos:R:3 dft_energy_ryd=-164.48537384 molecule_idx=2706 crystal_idx=2351 pbc="F F F" H 10.44805581 13.24204355 -14.73745475 H 10.92999965 11.82904961 -13.76535738 H 10.97663457 13.98718930 -12.47189543 C 11.29869510 12.76491235 -14.21640305 C 11.82096561 13.71305012 -13.12835101 H 12.13909284 11.27686421 -11.71251503 H 12.18111319 14.64765669 -13.58390616 O 12.31405749 12.36550618 -15.15221458 H 12.90591842 13.12650820 -15.29651678 N 12.90849877 11.93763527 -11.68997766 C 12.95889922 13.14992904 -12.33785534 C 14.13309050 11.73474929 -11.07254240 N 14.14380096 13.72786079 -12.16269916 H 14.34610233 10.84034273 -10.49858740 C 14.87619029 12.85332805 -11.37473314 H 15.89454595 13.07903521 -11.07465139 42 Lattice="41.96831184 0.0 0.0 0.0 41.96831184 0.0 0.0 0.0 41.96831184" Properties=species:S:1:pos:R:3 dft_energy_ryd=-549.96596978 molecule_idx=2707 crystal_idx=2352 pbc="F F F" H 16.92759728 21.66468854 -23.65574450 H 17.05347328 21.63406509 -20.91143835 H 17.85381397 23.05867660 -24.28459398 H 17.89253911 19.55355862 -24.83354935 C 17.89880017 22.19401007 -23.60634571 C 18.09563174 21.80448230 -21.24465360 O 18.11044941 22.77710644 -22.30554476 H 18.49075086 20.83871123 -21.61232635 C 18.85896575 19.99141998 -24.58496005 C 18.98691047 21.23558189 -24.00474269 C 18.96124900 22.31042780 -20.12685640 S 19.06144045 21.47032839 -18.61657097 C 19.80321553 23.40007135 -20.14271003 H 19.88665943 24.05216075 -21.00832964 C 20.11180924 19.34617834 -24.79436880 H 20.14253693 22.08570408 -15.88709663 C 20.25046676 22.57161899 -17.99424356 H 20.22980136 18.34936695 -25.21863857 C 20.53155297 23.54783725 -18.92819349 S 20.65478355 21.61542320 -23.71258555 C 20.88091057 22.37593801 -16.64820666 C 21.18577229 20.10009469 -24.37071706 H 21.23901243 24.35365383 -18.73580664 H 21.34106621 23.33374713 -16.34154977 H 21.61215086 18.88591173 -22.21431495 O 21.87009019 21.31898945 -16.60314728 S 22.37519343 20.83925415 -20.04881006 C 22.64065593 19.71824417 -24.36345504 C 22.70915081 18.93658000 -22.08927654 H 22.72388538 18.67802754 -24.73441610 C 23.05641321 21.58706872 -17.40069039 C 23.06493602 19.39751765 -20.71556253 H 23.03793976 22.62979784 -17.75724600 H 23.12346371 17.92409458 -22.25563799 C 23.21203141 20.63484540 -18.54678079 H 23.23810268 20.36924891 -25.01874335 O 23.25762688 19.85812749 -23.06730558 H 23.92348309 21.46222708 -16.73237284 C 23.91138106 18.79458899 -19.80791960 C 23.99296552 19.49685496 -18.57504096 H 24.45208604 17.87527668 -20.02783384 H 24.60851891 19.18777677 -17.73095715 24 Lattice="32.2396578 0.0 0.0 0.0 32.2396578 0.0 0.0 0.0 32.2396578" Properties=species:S:1:pos:R:3 dft_energy_ryd=-605.11130482 molecule_idx=2708 crystal_idx=2353 pbc="F F F" O 13.05635616 15.32376223 -14.50731211 O 13.01096023 18.68594566 -15.69692848 O 13.23357777 16.01880564 -16.59511444 N 13.52266280 16.01913362 -15.40074036 N 14.05718410 18.51389177 -15.08833927 O 14.23393989 17.11666555 -12.71602721 C 14.64504818 17.05590598 -15.04476445 O 14.74557935 19.33571108 -14.49489330 N 15.08942329 16.85293038 -13.55352425 C 15.78582628 16.87644015 -16.03916940 N 16.18513439 15.57911598 -16.14514021 N 16.22381285 17.96200295 -16.64610932 O 16.23944850 16.46313349 -13.36801843 H 16.83731749 12.95359442 -16.35246510 C 17.21404159 15.48416859 -16.97345776 C 17.26749405 17.89160542 -17.55520565 O 17.74543138 18.79026251 -18.21616277 N 17.79236059 16.51617800 -17.66140357 C 17.79876837 13.02314068 -16.87332164 H 17.81569729 12.34837619 -17.73585745 N 17.94183764 14.39738696 -17.34242198 H 18.61776473 12.78168366 -16.18408500 N 18.84107052 16.05277840 -18.41866207 N 18.92539143 14.78350947 -18.21700472 27 Lattice="30.13301844 0.0 0.0 0.0 30.13301844 0.0 0.0 0.0 30.13301844" Properties=species:S:1:pos:R:3 dft_energy_ryd=-285.75695681 molecule_idx=2709 crystal_idx=2354 pbc="F F F" O 10.58795897 14.69631287 -14.56760604 C 11.77618454 14.85390589 -14.72360215 O 12.34628162 15.88533774 -15.43037249 O 12.74721544 14.01985217 -14.21277090 C 13.80145420 15.84496077 -15.29112575 H 14.07518950 16.64940662 -14.58830569 H 14.04355305 17.02203284 -17.05075515 C 14.06499192 14.46226684 -14.66493300 H 14.11554914 15.27504561 -17.32781882 H 14.40447069 13.73280354 -15.41202815 C 14.44484421 16.07926099 -16.65084857 H 14.45000301 12.70440070 -12.80272991 H 14.48404535 15.00828463 -12.65465747 C 15.01011463 14.46727563 -13.46562378 O 15.29879744 13.11979610 -13.04534954 C 15.98458725 16.14055341 -16.64330602 H 16.03607113 13.96991952 -16.58847907 H 16.13143694 16.24738912 -13.88526861 H 16.29043479 16.46851566 -17.64701684 H 16.31911943 16.92995976 -15.95117065 C 16.33894954 15.17767782 -13.72807318 C 16.69844687 14.80555021 -16.31643266 H 16.91006742 15.11537516 -12.79047911 C 17.21803999 14.63837245 -14.86774625 H 17.43140769 13.57518813 -14.68249465 H 17.56914126 14.70374055 -16.97998622 H 18.18169348 15.16686472 -14.79106883 16 Lattice="23.853054959999998 0.0 0.0 0.0 23.853054959999998 0.0 0.0 0.0 23.853054959999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-164.48419466 molecule_idx=2710 crystal_idx=2355 pbc="F F F" H 9.33137980 11.66044415 -13.47417817 C 10.38977376 11.82693304 -13.70514236 H 10.48372414 12.72742160 -14.33464509 N 10.57743413 11.96360295 -11.31188515 H 10.83021634 12.21487030 -9.31197447 H 10.76866331 10.98339823 -14.30376026 C 11.19400339 11.99323156 -12.45127448 N 11.36185269 12.15591450 -10.17822750 C 12.68288902 12.23341761 -12.55065566 C 12.72569781 11.93150556 -10.05300430 H 12.85537498 13.32523782 -12.53278847 H 13.07006791 11.86411491 -13.51017782 O 13.29067463 11.98785894 -8.95498532 H 13.36389632 10.48079783 -11.45797211 C 13.40518547 11.57910289 -11.36457997 H 14.46139186 11.86437362 -11.29697445 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2711 crystal_idx=2355 pbc="F F F" H 4.39078082 4.92329596 -5.50492343 O 5.26516300 5.22047092 -5.19721862 H 5.34405618 4.85623313 -4.29785797 12 Lattice="19.1488374 0.0 0.0 0.0 19.1488374 0.0 0.0 0.0 19.1488374" Properties=species:S:1:pos:R:3 dft_energy_ryd=-193.23538365 molecule_idx=2712 crystal_idx=2356 pbc="F F F" H 7.39441660 8.66889865 -8.99984115 H 7.60659965 10.75091306 -9.51683978 C 8.44655392 8.36350034 -9.19065120 C 8.69418825 10.71170453 -9.73795213 O 8.85545511 7.22016142 -9.04413110 O 9.35639425 11.70159809 -10.04801846 N 9.23920737 9.43786048 -9.62020703 C 10.69036512 9.27556036 -9.89349720 H 10.86227962 9.62220284 -10.92423800 H 10.91558297 8.20853929 -9.79266223 O 11.47852150 9.98629037 -8.96022163 H 11.34358692 10.93592187 -9.15489130 24 Lattice="34.220453400000004 0.0 0.0 0.0 34.220453400000004 0.0 0.0 0.0 34.220453400000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-238.45246527 molecule_idx=2713 crystal_idx=2357 pbc="F F F" H 15.11104671 18.80736504 -19.11129467 H 15.35326838 18.41787234 -21.55462895 H 15.76734842 18.51307480 -16.89790660 C 15.89804696 18.15134961 -19.48693463 N 15.93516873 18.38038746 -14.27368437 N 15.96174538 18.29451420 -12.92009447 C 16.03668009 17.93302663 -20.85782228 C 16.53309681 17.77147009 -17.14068377 C 16.76049260 17.52929703 -18.55937232 N 16.80645236 17.37927309 -12.51380029 C 16.81223495 17.46684429 -14.72628156 C 17.04984387 17.09440436 -21.33216164 H 17.16543455 16.92574373 -22.40235989 C 17.14416139 17.15971795 -16.09832908 N 17.35478300 16.84518611 -13.64019942 C 17.78688110 16.69580283 -19.05565192 H 17.90481663 16.39422926 -16.26268490 H 17.95604831 14.87296577 -14.06072609 C 17.92589957 16.48119262 -20.42460608 C 18.34040374 15.77715064 -13.56948113 H 18.48419847 16.22015523 -18.36491364 H 18.52424720 15.57237609 -12.51006254 H 18.72241639 15.83532864 -20.79391236 H 19.27530841 16.09129619 -14.05243139 16 Lattice="25.70970024 0.0 0.0 0.0 25.70970024 0.0 0.0 0.0 25.70970024" Properties=species:S:1:pos:R:3 dft_energy_ryd=-299.54139394 molecule_idx=2714 crystal_idx=2358 pbc="F F F" O 10.03030169 12.49482075 -12.30123591 H 10.29753134 13.88027864 -14.39026842 C 11.11930462 12.81659128 -12.79474321 N 11.19274258 13.60648613 -13.98630015 H 12.21587140 11.31530130 -10.52289104 O 12.26348049 14.77950619 -15.68085523 C 12.31262623 14.07986516 -14.66808774 C 12.42732608 12.49021004 -12.31420767 N 12.83452814 11.74677203 -11.20077723 N 13.53798437 13.68125497 -14.09316305 C 13.56740318 12.91408900 -12.95506848 C 14.22043202 11.68745302 -11.12186083 H 14.37672037 14.01245837 -14.56068200 N 14.65464831 12.44840595 -12.25723927 O 14.94443238 11.12947190 -10.30172256 H 15.63801383 12.55038240 -12.48424435 29 Lattice="37.61352504 0.0 0.0 0.0 37.61352504 0.0 0.0 0.0 37.61352504" Properties=species:S:1:pos:R:3 dft_energy_ryd=-508.99446382 molecule_idx=2715 crystal_idx=2359 pbc="F F F" H 14.93541127 18.25345291 -20.18492810 O 15.60130012 21.07193822 -20.62783510 C 15.98902922 18.52199346 -20.04727212 H 16.17040652 18.82492034 -19.00949325 O 16.21653303 19.47994326 -22.49849491 S 16.32189934 19.91308288 -21.12440433 H 16.64676847 17.69849320 -20.34559412 H 17.40152575 16.42671681 -17.14576380 H 17.71205775 20.57402600 -18.81593524 H 17.90225938 18.16123131 -17.02896692 O 17.91535338 20.12334228 -20.87173872 H 18.08214167 21.96566304 -19.88424216 C 18.20061279 17.15302813 -17.33461176 C 18.29337205 20.90516873 -19.69032078 H 18.50538564 17.13856371 -18.38679687 O 19.25250225 16.84826195 -14.92797809 S 19.58632811 16.64681703 -16.31908317 C 19.76771509 20.67693844 -19.45013941 O 19.95101675 19.34236828 -18.96222292 O 20.07105570 15.37062518 -16.81416824 H 20.12220423 21.40964252 -18.69897122 H 20.33498326 20.83263451 -20.38646549 O 20.68517164 17.80021890 -16.64225436 H 20.93331089 16.95398252 -18.56558057 C 21.30986065 19.09240468 -18.58448979 C 21.38339574 17.73040345 -17.93084752 H 21.65606729 19.86863929 -17.87635739 H 21.97448814 19.10850495 -19.47061887 H 22.42701990 17.45616992 -17.72360074 22 Lattice="28.5183234 0.0 0.0 0.0 28.5183234 0.0 0.0 0.0 28.5183234" Properties=species:S:1:pos:R:3 dft_energy_ryd=-249.38301393 molecule_idx=2716 crystal_idx=2360 pbc="F F F" H 11.29533647 12.65550471 -13.62696973 C 12.29577304 12.39420605 -13.25556792 H 12.30866341 12.44008703 -12.16303941 H 12.55213423 11.39119879 -13.61271088 H 14.08007747 15.98864582 -15.18216811 N 13.29765218 13.34971559 -13.75679186 O 13.40875526 12.15896528 -15.73918701 C 13.80069430 13.11443276 -15.05634221 C 13.84315468 14.27872977 -12.83748456 O 13.50737159 14.29989480 -11.64600653 C 14.87355076 15.29568161 -14.81418282 N 14.77869843 14.00311468 -15.47232209 N 14.79628386 15.12663374 -13.37303603 H 15.85154912 15.73852405 -15.05627981 H 15.25496559 15.92282866 -11.50011356 H 15.13686497 12.91259956 -17.21422208 C 15.23819029 13.94296919 -16.85748502 C 15.31077618 16.21961738 -12.55259920 H 14.64424587 14.60315990 -17.51508677 H 14.72448791 17.14593917 -12.68834613 H 16.29258923 14.25173167 -16.89677952 H 16.35634210 16.41397674 -12.83143574 13 Lattice="21.07120932 0.0 0.0 0.0 21.07120932 0.0 0.0 0.0 21.07120932" Properties=species:S:1:pos:R:3 dft_energy_ryd=-181.09832818 molecule_idx=2717 crystal_idx=2361 pbc="F F F" H 9.31475370 10.64744441 -13.19751097 O 9.55054818 9.31459054 -11.04984203 H 9.63252918 12.18801445 -12.33335239 C 10.00965043 11.17425473 -12.53571805 H 10.08854939 8.89241035 -9.26296216 C 10.14267484 10.38900800 -11.24364498 N 10.69782257 9.37692184 -8.59657714 H 10.85536317 9.05795136 -7.64818440 H 10.98646495 11.27109797 -13.03231298 N 10.97360898 10.97314586 -10.30020688 C 11.27330540 10.55017283 -8.96345477 H 11.41714707 11.86142216 -10.52403122 O 12.00877576 11.25475912 -8.26339556 16 Lattice="22.475176920000003 0.0 0.0 0.0 22.475176920000003 0.0 0.0 0.0 22.475176920000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-218.41343328 molecule_idx=2718 crystal_idx=2362 pbc="F F F" H 8.72948962 11.18962877 -10.55204605 H 9.31098135 11.41193915 -12.20852916 C 9.63802331 11.26094437 -11.16389702 O 9.73676055 8.84079480 -10.96690724 H 10.00512715 13.38229838 -10.82965579 C 10.33766664 9.89926372 -11.12069074 C 10.54066766 12.42965292 -10.72638585 H 10.81147755 12.31626518 -9.66590162 H 11.60829417 12.71231169 -12.61396007 C 11.81130184 9.96367952 -11.30402757 C 11.82506230 12.47806540 -11.56011748 N 12.45016172 11.15423782 -11.49581189 H 12.55015282 13.20693071 -11.17972292 N 12.73713090 8.99535638 -11.29681914 N 13.76971302 10.92644954 -11.61239859 N 13.92406530 9.61825755 -11.48920459 28 Lattice="30.65078772 0.0 0.0 0.0 30.65078772 0.0 0.0 0.0 30.65078772" Properties=species:S:1:pos:R:3 dft_energy_ryd=-240.88518468 molecule_idx=2719 crystal_idx=2363 pbc="F F F" H 11.51880980 15.67149276 -14.36855405 H 12.38425292 16.38766538 -12.97699528 C 12.48376571 15.73046812 -13.85183359 H 12.74220156 14.71838197 -13.50905912 O 12.77651692 14.66352453 -16.44203412 H 13.33436010 17.29384100 -15.08540862 C 13.57195853 16.25248440 -14.78562480 C 13.65715782 15.44716477 -16.09165683 H 14.73161497 16.67157374 -17.46612209 C 14.88723579 15.70251465 -16.95972905 H 14.91957871 16.81972086 -13.16237141 H 14.92466273 14.92816129 -17.73448813 C 14.97124707 16.29099613 -14.12498833 H 15.14570892 13.16211430 -16.37944588 S 15.59511220 14.58141071 -13.80219739 H 15.68381708 17.83851352 -15.50449063 C 16.02195886 16.88233386 -15.07298168 C 16.20123099 15.80288267 -16.15388280 C 16.21542914 13.20677053 -16.14199466 H 16.46298166 12.33220366 -15.52382706 C 16.58233031 14.49734617 -15.39760931 H 16.79625376 13.13522821 -17.07562466 H 16.96261667 17.05589890 -14.53535778 H 17.02185446 16.05335072 -16.84620909 C 18.08563833 14.49338381 -15.07596872 H 18.34120545 13.63608771 -14.43868434 H 18.39316750 15.40928728 -14.55469466 H 18.66137230 14.40923881 -16.01220634 46 Lattice="48.67031232 0.0 0.0 0.0 48.67031232 0.0 0.0 0.0 48.67031232" Properties=species:S:1:pos:R:3 dft_energy_ryd=-795.23877546 molecule_idx=2720 crystal_idx=2364 pbc="F F F" H 20.21552318 25.96242695 27.18801277 H 20.88002310 24.71113974 25.12619993 C 21.24839552 25.89275016 27.53038546 O 21.31569795 26.28244958 28.84538594 H 21.97660130 25.98322246 24.55961063 C 21.88456945 25.13138809 25.25456591 C 22.21626397 25.51956743 26.67911137 H 22.28313394 26.61172288 30.58183707 O 22.28228961 24.01540811 22.62294615 C 22.43381506 26.08590344 29.63979201 S 22.38308502 22.40680613 25.48831180 H 22.85088389 22.88878275 21.28082471 C 23.00091716 24.12862236 24.91140377 C 23.24804863 24.02199514 23.41180021 C 23.53590263 25.35490553 29.42336303 O 23.43118380 22.24417220 20.81077420 H 23.43833992 23.58908885 28.17646643 C 23.69291061 25.32383655 26.92213968 H 24.25811640 25.36149842 30.23995255 C 23.98904777 24.54557244 28.23421892 N 24.12455040 24.60278769 25.68599422 S 24.07117270 21.41270733 26.00483742 H 24.40807707 22.57914221 18.60728521 H 24.26975694 26.26169464 26.95951654 H 24.22573522 24.83300972 21.11160005 N 24.54430232 23.97311941 22.99506313 C 24.76090175 22.77335901 20.75425982 C 24.91577810 24.09747033 21.55429238 C 25.12117045 23.01074560 19.31005594 S 25.02863175 21.02746179 24.15634205 C 25.41707957 24.61282444 25.25506743 O 25.38197305 24.25105344 28.39881799 H 25.44132559 22.03476327 21.21424370 C 25.69522810 24.05643990 23.86394402 H 25.88497726 24.64704658 27.64704813 C 26.13784112 23.68027179 18.75005622 H 26.24350142 23.74628482 17.66849847 O 26.35329791 25.08211725 25.93272590 C 26.34875245 24.56444763 21.63302614 H 26.46084518 25.98261498 23.29154014 S 26.55427318 22.35957989 24.11218496 C 26.68279904 24.92582799 23.06422311 O 27.21615324 24.32385133 19.33574771 C 27.29185415 24.59858493 20.67865273 H 27.72797497 24.74348004 23.34229840 H 28.30115989 24.93191670 20.91943739 19 Lattice="28.2823002 0.0 0.0 0.0 28.2823002 0.0 0.0 0.0 28.2823002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-141.35260241 molecule_idx=2721 crystal_idx=2365 pbc="F F F" H 11.63373005 13.33041877 -15.59337646 H 11.97934023 15.08604775 -17.30792657 C 12.49752409 13.99495094 -15.53890470 C 12.69586719 14.97277881 -16.49379900 H 12.91317966 12.18823757 -13.04802191 C 13.44165642 13.86554795 -14.48650363 C 13.54519013 13.00002730 -13.39035654 C 13.82774014 15.84343983 -16.44334175 H 13.95247970 16.59480028 -17.22390106 H 14.50438216 11.82631188 -11.27093000 C 14.58708167 14.76062486 -14.42753204 N 14.68434019 13.34236658 -12.69936143 C 14.76276997 15.74937421 -15.43123207 H 15.07763206 13.39336560 -10.62718808 C 15.13878655 12.69608729 -11.47425320 C 15.33010223 14.39910093 -13.29734179 H 15.62417391 16.41784319 -15.40130269 H 16.17975460 12.36440312 -11.58588841 H 16.24853010 14.79853417 -12.88309967 10 Lattice="18.8688906 0.0 0.0 0.0 18.8688906 0.0 0.0 0.0 18.8688906" Properties=species:S:1:pos:R:3 dft_energy_ryd=-140.3256743 molecule_idx=2722 crystal_idx=2366 pbc="F F F" H 7.63813494 9.45454691 -10.31833070 N 8.25068446 8.20201364 -8.77998885 N 8.40848089 9.20998392 -9.70489729 C 9.42438843 8.23384204 -8.15228610 H 9.81042130 10.86868605 -11.30505898 H 9.64957687 7.55036033 -7.33894422 C 9.64575806 9.77134360 -9.58641331 N 10.08934946 10.85692145 -10.32720872 N 10.32206904 9.17130151 -8.60484057 H 11.08954553 11.00940956 -10.21044020 38 Lattice="36.50400432 0.0 0.0 0.0 36.50400432 0.0 0.0 0.0 36.50400432" Properties=species:S:1:pos:R:3 dft_energy_ryd=-350.08576485 molecule_idx=2723 crystal_idx=2367 pbc="F F F" N 13.43609417 18.27850448 -17.90154339 H 13.37148565 19.46759207 -16.09500015 C 13.96812112 19.03169735 -16.89085986 H 14.53445822 17.35489999 -19.51816986 C 14.51709201 17.95420037 -18.61506633 N 15.29566923 19.19277062 -16.93720874 N 15.63685665 18.48614931 -18.05188381 H 16.52530908 17.80120880 -20.52582505 H 16.76639840 20.21330328 -19.76773083 H 16.85890767 16.47594732 -19.37735998 C 17.03628947 18.46040686 -18.51756466 C 17.17554615 17.48061483 -19.69754510 H 17.32563337 20.56750284 -18.11598102 C 17.44469987 19.88106207 -18.96675736 H 17.67530038 16.98213487 -17.04826100 H 17.83304348 18.67490034 -16.50660962 C 17.95220133 17.99811552 -17.36333648 H 18.39741600 19.19437004 -21.47053646 C 18.64169771 17.46076966 -20.17606571 H 18.73540078 16.75010495 -21.01046427 C 18.90424623 19.85727956 -19.45739431 C 19.04302236 18.87494001 -20.63772471 H 19.19876263 20.86681749 -19.77952905 H 19.31428209 16.00435231 -18.67976861 C 19.41947865 17.99629027 -17.84682152 C 19.56570304 17.01524200 -19.02903438 H 19.72268941 20.11396091 -17.45446100 C 19.82115724 19.41318189 -18.29832324 N 20.17363203 16.29164460 -16.24031972 H 20.08237523 18.87093304 -21.00033334 N 20.29551124 17.55191640 -16.74603325 H 20.61495171 17.00947554 -19.36218641 H 20.87208853 19.41053019 -18.62734600 C 21.14477488 16.25615630 -15.32087021 H 21.32604735 15.36656080 -14.72428809 C 21.31470510 18.19857054 -16.11664988 H 21.60638670 19.21653634 -16.34817395 N 21.87818236 17.40497401 -15.20259058 21 Lattice="30.240340200000002 0.0 0.0 0.0 30.240340200000002 0.0 0.0 0.0 30.240340200000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-252.66324338 molecule_idx=2724 crystal_idx=2368 pbc="F F F" H 14.13270666 17.00131272 -17.80907543 H 13.98159613 18.10897348 -16.41049252 H 14.36145849 12.29676309 -11.91201648 H 14.52080323 14.83710514 -12.12360094 C 14.64235804 12.76392797 -12.85306533 C 14.71637617 14.12737677 -12.92736893 C 14.65304571 17.75601056 -17.20417741 H 14.91209037 18.60625799 -17.85039402 S 14.99166415 17.37016626 -13.44018427 H 14.87346107 10.87158130 -13.91825166 C 14.93237800 11.95681259 -14.00283136 N 15.07643011 14.69659462 -14.12813643 C 15.23339161 16.06027577 -14.43733935 C 15.28802881 12.52905699 -15.20080588 C 15.36818110 13.94423535 -15.27874822 N 15.62682071 16.00321409 -15.75398464 H 15.51498925 11.94075306 -16.08719746 N 15.70301068 14.73987646 -16.29013760 C 15.92313642 17.16619060 -16.58628154 H 16.62963442 16.82069185 -17.35126459 H 16.41458128 17.89896558 -15.93078829 21 Lattice="30.240340200000002 0.0 0.0 0.0 30.240340200000002 0.0 0.0 0.0 30.240340200000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-252.66324338 molecule_idx=2725 crystal_idx=2368 pbc="F F F" H 13.82314657 12.33876225 -14.30693955 H 13.60809343 13.41703598 -12.88646325 C 14.31459143 13.07153723 -13.65144630 N 14.53471717 15.49785137 -13.94759024 H 14.72273860 18.29697477 -14.15053038 N 14.61090714 14.23451374 -14.48374320 C 14.86954675 16.29349248 -14.95897962 C 14.94969904 17.70867084 -15.03692196 C 15.00433624 14.17745206 -15.80038849 N 15.16129774 15.54113321 -16.10959141 C 15.30534985 18.28091524 -16.23489648 H 15.36426678 19.36614653 -16.31947618 S 15.24606370 12.86756157 -16.79754357 H 15.32563748 11.63146984 -12.38733382 C 15.58468214 12.48171727 -13.03355043 C 15.52135168 16.11035106 -17.31035891 C 15.59536981 17.47379986 -17.38466251 H 15.71692462 15.40062269 -18.11412690 H 15.87626936 17.94096474 -18.32571136 H 16.25613172 12.12875435 -13.82723532 H 16.10502119 13.23641511 -12.42865241 41 Lattice="46.17180036 0.0 0.0 0.0 46.17180036 0.0 0.0 0.0 46.17180036" Properties=species:S:1:pos:R:3 dft_energy_ryd=-475.26297628 molecule_idx=2726 crystal_idx=2369 pbc="F F F" H 18.39059074 22.51103405 18.99917574 C 19.22260214 22.12627261 19.58940343 H 19.33199012 20.25521169 18.50321095 H 19.33800878 23.87093582 20.88140301 C 19.75290743 20.85762170 19.30869953 C 19.74931333 22.89321368 20.62960085 O 20.68206729 24.22001830 22.95743582 C 20.81237145 20.35980421 20.06761133 C 20.82236733 22.40806966 21.39325236 H 20.99155435 23.24864978 25.36197463 H 21.23190725 19.37011739 19.88443352 C 21.30506916 23.23945499 22.54315514 C 21.35888941 21.12760228 21.10659663 H 21.74462893 21.62257282 25.44005219 C 21.91781549 22.69986953 25.56295492 H 22.21124418 22.89847106 26.60174453 O 22.45557062 25.38791971 25.40317598 C 22.44592716 20.53111343 21.93698015 C 22.60185407 22.81046915 23.17997976 O 22.73098585 19.32907607 21.90798854 C 23.03121473 23.17445741 24.61342038 C 23.17349683 21.46241048 22.85936211 C 23.28760124 24.67561868 24.83705916 H 23.44175177 20.27143967 24.61262146 O 23.68442327 22.67578612 22.21440594 H 23.88084761 27.25056917 24.55785505 C 24.02214611 20.98411001 24.01189829 C 24.31676161 22.29706019 24.77895012 H 24.48821308 22.10135005 25.84896797 C 24.59627062 25.23300292 24.39268771 C 24.74323495 26.62858948 24.31597768 H 24.94590107 20.49229759 23.68582545 C 25.61477160 22.91779856 24.24449854 C 25.69728943 24.39762708 24.10307140 C 25.96484483 27.18561398 23.94478690 H 26.07572907 28.26914815 23.89200454 O 26.58529966 22.19553825 23.99161716 C 26.92372324 24.97033905 23.72407236 C 27.05728731 26.35430483 23.64402202 H 27.75642090 24.30079657 23.51122617 H 28.01343512 26.79297326 23.35516989 45 Lattice="51.141517560000004 0.0 0.0 0.0 51.141517560000004 0.0 0.0 0.0 51.141517560000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-692.00837708 molecule_idx=2727 crystal_idx=2370 pbc="F F F" H 24.19422058 29.47963115 -22.13943484 H 24.46425319 26.31092760 -31.72367664 O 25.07495777 27.98202509 -29.67003527 O 24.63350850 29.58390870 -24.89226029 H 24.79488168 22.68982945 -21.82250152 N 24.88678635 22.44328128 -29.91830715 H 24.98801861 28.57912254 -27.21705400 H 24.94746815 21.40836443 -24.05166126 N 24.98227767 23.07287685 -30.87677862 N 24.97055509 23.64588404 -31.97587927 C 25.01234260 28.46775896 -24.55478626 C 25.29430114 26.86128797 -29.22244359 C 25.14790949 27.56321379 -26.85540252 C 25.32816064 26.51659702 -27.76976975 C 25.25557554 29.24696438 -22.30904222 C 25.18315205 27.30783050 -25.47875485 H 25.53981993 21.05714842 -21.75703844 N 25.20893312 27.71325627 -20.32642078 O 25.35751979 28.14984269 -23.26291928 C 25.52857207 25.20817522 -27.30577349 C 25.37953759 25.99935960 -25.01050770 H 25.66165235 24.37560161 -27.99577646 C 25.49231476 26.03473043 -31.44946116 O 25.54586630 25.77254546 -30.01714758 C 25.54885342 24.95121238 -25.92718004 H 25.39933837 25.79555298 -23.94158924 C 25.66459623 22.08754193 -22.13065984 N 25.28111273 26.57249308 -20.79794726 H 25.75015402 30.13791230 -22.72353566 C 25.77169439 23.53906304 -25.48745579 N 25.25626893 25.46381643 -21.10842947 O 25.58594131 23.39323175 -24.14021628 C 25.75195462 22.03538221 -23.64057633 H 25.98499149 29.63158152 -20.33247688 O 26.07903515 22.61755602 -26.23663050 C 25.94571092 28.78815508 -21.03382487 C 25.93392145 24.75954308 -32.14777134 H 25.97940933 24.95021527 -33.22745670 H 26.16246107 26.87202528 -31.69295936 H 26.71670684 21.63712129 -23.98224805 N 26.90333760 22.92284141 -20.37507593 N 27.01327094 23.20468153 -19.26380152 N 26.91707050 22.66772119 -21.58390896 H 26.93892974 24.46730497 -31.80120568 H 26.97714511 28.46937289 -21.25670644 16 Lattice="27.04984632 0.0 0.0 0.0 27.04984632 0.0 0.0 0.0 27.04984632" Properties=species:S:1:pos:R:3 dft_energy_ryd=-209.54320388 molecule_idx=2728 crystal_idx=2371 pbc="F F F" H 9.88628864 13.64271667 -13.87901359 H 10.65180714 11.74386785 -12.47231228 C 10.95189251 13.49487062 -13.70296513 C 11.38735697 12.41825256 -12.91048288 H 11.53345946 15.22136044 -14.87758011 C 11.87274819 14.38263748 -14.27036770 C 12.74585730 12.19742084 -12.67639390 H 13.09216270 11.36322041 -12.06675378 C 13.23181915 14.16423792 -14.02978492 C 13.68911039 13.07189523 -13.23822069 S 14.60915376 15.08772485 -14.58844635 N 15.06611027 12.98213685 -13.07536691 C 15.66328532 13.95413887 -13.71464936 N 17.03132479 14.09124575 -13.78954502 H 17.40604673 15.02035110 -13.95343989 H 17.54319749 13.52554342 -13.11629826 14 Lattice="21.067452000000003 0.0 0.0 0.0 21.067452000000003 0.0 0.0 0.0 21.067452000000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-141.78044849 molecule_idx=2729 crystal_idx=2372 pbc="F F F" H 8.22854260 9.84648250 -10.73555284 H 9.07249571 10.12806562 -12.28960025 C 9.17359125 9.70404147 -11.28520878 H 9.37845732 8.62471519 -11.36047422 H 9.95445853 9.16731796 -8.94505873 N 10.27350258 10.38322377 -10.61093807 O 10.51435183 11.90202237 -12.34259145 C 10.72339791 9.84814257 -9.33165919 H 10.85560721 10.64938604 -8.58667165 C 10.89130836 11.44814245 -11.24570883 H 11.66994168 9.28400323 -9.42158804 N 11.97954694 11.99258383 -10.58297311 H 12.33000782 11.66498455 -9.69339341 H 12.40164535 12.80374355 -11.01543650 17 Lattice="25.943924159999998 0.0 0.0 0.0 25.943924159999998 0.0 0.0 0.0 25.943924159999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-202.49257805 molecule_idx=2730 crystal_idx=2373 pbc="F F F" O 11.27761084 12.28375591 -12.36909842 H 11.53577780 12.88110534 -15.00352293 H 11.98738443 14.26375499 -12.83910818 C 12.29129215 13.32975096 -12.34946777 C 12.31107025 12.18867777 -14.65552623 O 12.36018734 10.91802371 -15.36623963 C 12.47708428 12.11841188 -13.17759923 O 12.64509054 14.62220418 -10.24371339 C 13.05609126 13.50550931 -11.08414753 H 13.15601427 11.33089988 -12.82697326 H 13.27638976 12.58060251 -10.53920440 C 13.44797839 11.86236945 -15.53983449 H 13.51178294 12.32907174 -16.52750834 C 13.93431245 14.68049567 -10.90594264 H 14.00521042 15.41691063 -11.71403977 H 14.39881726 11.55889978 -15.08822596 H 14.80408017 14.60573090 -10.24602248 14 Lattice="22.22729964 0.0 0.0 0.0 22.22729964 0.0 0.0 0.0 22.22729964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-172.19479979 molecule_idx=2731 crystal_idx=2374 pbc="F F F" H 9.25680560 9.90997055 -12.71017316 H 9.33166964 11.03056351 -11.28910200 N 9.73198512 10.27395312 -11.89052775 H 9.80660740 12.94599902 -9.47047820 N 10.00432467 12.16741247 -10.10746347 C 11.08925849 10.23316847 -11.82921349 H 11.23100161 8.48235478 -12.89388613 C 11.29423447 11.97322464 -10.26582735 N 11.72997093 9.34177116 -12.67984159 N 11.85604366 10.97780728 -11.05121727 H 12.01196485 13.63605325 -9.28031724 N 12.27822604 12.71400775 -9.61051977 H 12.71315891 9.21686585 -12.45252474 H 13.20923545 12.64133494 -10.01339467 19 Lattice="26.311771080000003 0.0 0.0 0.0 26.311771080000003 0.0 0.0 0.0 26.311771080000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-376.81063896 molecule_idx=2732 crystal_idx=2375 pbc="F F F" O 10.32730939 15.16786369 -11.72932080 O 11.03750997 13.57391660 -10.38140159 N 11.13227299 14.28694560 -11.42373713 N 11.25549696 14.25439570 -15.93867582 N 11.95179436 13.40976891 -15.59083513 N 12.18850152 14.10555374 -12.31626925 N 12.57620505 12.40923853 -15.19913658 H 12.55516484 12.25715271 -10.13886426 C 13.07085026 13.18102376 -11.96146301 N 13.22172608 12.31803070 -10.90972764 H 14.04554041 14.44970958 -14.06474766 C 14.04654182 12.55743940 -15.16329561 N 14.18521100 12.90392114 -12.71570648 H 14.44497530 11.54580575 -15.02163305 N 14.35729081 11.57012663 -11.03733324 H 14.43644149 12.95728425 -16.11422834 C 14.52541070 13.46283390 -14.01714733 N 14.93399979 11.91945028 -12.13093630 H 15.61642516 13.57820694 -14.05420874 39 Lattice="48.42513396 0.0 0.0 0.0 48.42513396 0.0 0.0 0.0 48.42513396" Properties=species:S:1:pos:R:3 dft_energy_ryd=-371.65794884 molecule_idx=2733 crystal_idx=2376 pbc="T T T" H 17.48044950 24.74868260 24.02308881 H 18.88307947 25.96732226 22.35156806 C 18.56716936 24.69783449 24.07515454 H 18.59315262 23.40058777 25.80491367 C 19.35382684 25.37156440 23.13382228 C 19.19379512 23.94241583 25.07385395 C 20.74580197 25.28936564 23.17359404 C 20.58477525 23.85189077 25.13756380 H 21.36039894 25.80028676 22.43687720 C 21.36491587 24.52739705 24.18008181 H 21.07276854 23.25224625 25.90339741 N 22.76509338 24.36584665 24.18566648 N 23.36588173 23.89143830 25.32817146 N 23.51254985 24.98309916 23.20892202 H 24.32839349 26.63951270 21.44756298 C 24.59435705 23.52010879 25.18201387 H 24.10322655 23.83317922 27.80272830 C 24.73339229 24.57086123 23.11395678 O 25.21641809 23.50436574 23.90967619 C 25.39978804 23.01055164 26.28551611 C 24.98657213 23.22364567 27.61730744 C 25.30332238 26.17638512 21.30207426 C 25.67829484 25.09884867 22.13409610 C 25.70744320 22.66393711 28.66910353 H 25.38461523 22.83632728 29.69601210 C 26.55088839 22.24071793 26.03001940 H 25.87568978 27.46477452 19.67703264 H 26.85962159 22.06403908 25.00095380 C 26.17181034 26.63108039 20.31419012 C 27.26420113 21.67986974 27.09187498 C 26.84706774 21.88753028 28.41093878 C 26.94280619 24.50168113 21.96280096 H 27.23583964 23.67329230 22.60537423 H 27.40751914 21.44800056 29.23613586 H 28.14396419 21.06971004 26.88730194 C 27.42444306 26.02389640 20.13709992 C 27.80579418 24.96426002 20.96618224 H 28.09807705 26.37802082 19.35678809 H 28.77907403 24.49170329 20.83286176 17 Lattice="23.59607544 0.0 0.0 0.0 23.59607544 0.0 0.0 0.0 23.59607544" Properties=species:S:1:pos:R:3 dft_energy_ryd=-286.57230756 molecule_idx=2734 crystal_idx=2377 pbc="F F F" O 9.24200761 13.67210730 -12.75161646 N 10.29631215 13.05625517 -12.95848114 H 10.56435279 12.91969557 -10.81870788 O 10.78355829 12.79693302 -14.06839477 H 10.84805325 9.76799756 -13.05705138 H 10.90323233 9.76240897 -10.49450959 C 11.02839626 12.58390150 -11.74521606 C 11.77909384 10.03923595 -12.55964317 C 11.79502480 11.31831537 -11.79502378 C 11.81095576 10.03923696 -11.03040395 C 12.56165030 12.58390307 -11.84483029 H 12.68681785 9.76240862 -13.09553689 H 12.74199590 9.76799711 -10.53299733 O 12.80648405 12.79693597 -9.52165257 H 13.02569365 12.91969757 -12.77133825 N 13.29373120 13.05625796 -10.63156466 O 14.34803740 13.67210976 -10.83842933 15 Lattice="21.69264888 0.0 0.0 0.0 21.69264888 0.0 0.0 0.0 21.69264888" Properties=species:S:1:pos:R:3 dft_energy_ryd=-206.97208902 molecule_idx=2735 crystal_idx=2378 pbc="F F F" N 8.50028428 11.11423232 -9.76381539 O 8.93116150 11.44637896 -8.46824527 H 8.96935705 10.68738408 -12.36830309 C 9.61308452 10.93836898 -10.44622561 N 9.76595085 10.52394442 -11.75754683 N 10.33327198 11.47563036 -8.38165614 C 10.74518195 11.17680071 -9.59624122 C 11.09587262 10.80231438 -12.32795698 H 11.20225977 10.22442720 -13.25512775 H 11.22972123 11.87455232 -12.55802397 N 12.03973043 11.13755739 -10.08463395 H 12.10873790 9.28147894 -11.16280737 C 12.18498776 10.37057828 -11.33488543 H 12.77038528 11.01125920 -9.38846735 H 13.16916433 10.59424393 -11.76521500 18 Lattice="22.607953199999997 0.0 0.0 0.0 22.607953199999997 0.0 0.0 0.0 22.607953199999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-361.89065632 molecule_idx=2736 crystal_idx=2379 pbc="F F F" O 8.96921110 10.13550926 -10.42498025 O 9.53151930 10.77133034 -13.42777613 O 9.61655850 11.55278680 -8.86381402 N 9.81178844 10.80043430 -9.82046674 O 10.40802463 12.77670832 -13.70473357 N 10.40151549 11.62676147 -13.25951957 H 10.58015571 9.47016315 -11.89190920 N 11.19056946 10.60231203 -10.21302239 C 11.41048351 10.10867357 -11.58146418 N 11.58691968 11.20120501 -12.54884531 H 11.83184832 12.07588931 -8.86143390 O 12.10303999 12.74814826 -10.78021195 C 12.11565469 11.66824757 -9.83394783 H 12.34970140 9.53777665 -11.56062996 H 12.45111477 13.09903879 -12.77082922 C 12.47898071 12.25640646 -12.07647423 H 13.12009429 11.20744556 -9.79501198 H 13.48848288 11.80682614 -12.03059247 19 Lattice="27.68366916 0.0 0.0 0.0 27.68366916 0.0 0.0 0.0 27.68366916" Properties=species:S:1:pos:R:3 dft_energy_ryd=-255.81314858 molecule_idx=2737 crystal_idx=2380 pbc="F F F" H 10.31660085 12.68964308 -14.70176223 H 10.78322437 11.61728780 -13.34177929 C 11.16202022 12.31917768 -14.10122534 O 11.47711901 14.31579362 -12.63696051 C 11.95654055 13.43423957 -13.49204108 O 12.10338285 11.63560914 -14.96340658 H 12.32050927 14.91354127 -12.45257188 C 13.25033020 13.39198688 -13.96023699 C 13.36626574 12.26737158 -14.89210134 O 13.82674936 15.25957433 -12.69814704 C 14.21828142 14.37554936 -13.51949372 O 14.31184911 11.85749988 -15.54189449 H 15.58695115 14.26455819 -15.12363242 C 15.63309473 14.33819720 -14.02428547 H 16.04175907 16.46552220 -13.83764155 H 16.05894146 13.36453399 -13.72372043 C 16.48997260 15.50761497 -13.54264918 H 16.56949661 15.50776266 -12.44770600 H 17.49874302 15.44636806 -13.97057581 9 Lattice="17.55086508 0.0 0.0 0.0 17.55086508 0.0 0.0 0.0 17.55086508" Properties=species:S:1:pos:R:3 dft_energy_ryd=-173.78943809 molecule_idx=2738 crystal_idx=2381 pbc="F F F" H 6.91977369 7.34678711 -8.30429528 C 7.76047225 7.98764750 -8.53501323 H 8.16149832 8.07416247 -10.71186385 C 8.36785130 8.34656077 -9.68439880 O 8.39032745 8.60946791 -7.46141545 N 9.39935630 9.21074275 -9.31896153 C 9.43989404 9.39004582 -7.95433949 H 10.04565582 9.68845467 -9.93705715 S 10.46058736 10.29154752 -7.03807183 14 Lattice="22.18676292 0.0 0.0 0.0 22.18676292 0.0 0.0 0.0 22.18676292" Properties=species:S:1:pos:R:3 dft_energy_ryd=-165.26727033 molecule_idx=2739 crystal_idx=2382 pbc="F F F" H 8.30888181 11.14292210 -9.65745616 O 9.26445773 11.11516329 -9.45661879 N 9.83876565 11.13226867 -10.73862005 H 10.04274499 11.55136494 -13.15549157 H 10.86541857 10.03425286 -13.55490621 C 11.02797480 11.08868093 -13.28023136 C 11.13626376 11.10784102 -10.67663196 H 11.60090258 11.56849609 -14.08196407 H 11.63708553 10.19740357 -8.80628213 H 11.71684546 11.95967349 -8.79966429 C 11.84378446 11.13172397 -12.00529103 C 11.93165447 11.06897440 -9.40843799 H 13.00002728 11.02722286 -9.64386141 O 13.07933707 11.16815593 -12.02868714 17 Lattice="24.2278344 0.0 0.0 0.0 24.2278344 0.0 0.0 0.0 24.2278344" Properties=species:S:1:pos:R:3 dft_energy_ryd=-343.97218219 molecule_idx=2740 crystal_idx=2383 pbc="F F F" O 9.53040334 14.35236141 -11.36668762 H 10.28985563 11.53584785 -12.66960916 H 10.29798667 13.23672318 -13.20877253 N 10.46810142 13.91958981 -10.71005555 C 10.89724308 12.45177344 -12.72885533 N 11.19137012 12.92309318 -11.35747283 H 11.97133673 11.72021643 -14.47610682 C 12.18905019 12.20066534 -13.51303617 C 12.25488054 12.31350885 -10.70334445 N 12.57466202 12.35308680 -9.42317285 H 12.71997862 13.14594689 -13.70440560 N 13.08579931 11.28221701 -12.77864850 C 13.18321632 11.47830689 -11.40611618 O 13.70455564 11.54368234 -9.33495626 O 13.67131223 10.20251646 -14.59488293 N 13.80820617 10.25483582 -13.38019299 N 14.08072167 11.00430806 -10.56236380 16 Lattice="27.84825036 0.0 0.0 0.0 27.84825036 0.0 0.0 0.0 27.84825036" Properties=species:S:1:pos:R:3 dft_energy_ryd=-188.26732416 molecule_idx=2741 crystal_idx=2384 pbc="F F F" H 11.97917775 14.00710983 -12.60114721 H 12.21716595 16.20254435 -11.25420765 N 12.75478641 14.65992806 -12.66939741 C 12.93519519 15.84465468 -11.98191340 H 13.23507359 10.54275082 -15.67683847 N 13.14886460 12.31067102 -14.44301022 C 13.71083446 11.47455986 -15.38860870 C 13.84268200 14.49106699 -13.48767883 C 13.99337410 13.34248429 -14.34702440 C 14.14295551 16.34663244 -12.42855109 H 14.63481117 17.26462756 -12.12017575 N 14.70654710 15.50412580 -13.36659682 C 14.89733515 12.00003113 -15.86478985 N 15.06622120 13.19292942 -15.18874963 H 15.61113922 11.64803836 -16.60070215 H 15.82228082 13.86628950 -15.27905258 13 Lattice="20.874929039999998 0.0 0.0 0.0 20.874929039999998 0.0 0.0 0.0 20.874929039999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-204.62284476 molecule_idx=2742 crystal_idx=2385 pbc="F F F" H 8.72720480 10.99206418 -9.08136826 O 9.01598125 12.57353845 -10.98553764 N 9.52378562 10.76151213 -9.67304202 H 9.58753947 8.63514143 -9.67138505 C 9.71244575 11.57874739 -10.74611939 C 10.22751599 9.50513680 -9.44388543 H 10.43288325 10.92859270 -12.65050185 H 10.51822105 9.42155789 -8.38766197 C 10.85860563 11.22236172 -11.67940370 H 11.46282195 12.12631576 -11.82685125 C 11.50885204 9.31705352 -10.24596770 O 11.79187243 10.17632479 -11.26672321 O 12.27853512 8.40791758 -9.98781700 13 Lattice="21.675873239999998 0.0 0.0 0.0 21.675873239999998 0.0 0.0 0.0 21.675873239999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-147.39087572 molecule_idx=2743 crystal_idx=2386 pbc="F F F" N 8.34200410 10.77821462 -12.59489156 C 9.26421153 11.06384183 -11.93188625 H 10.26645821 13.51794986 -11.11437768 H 10.34392511 8.71333754 -11.58382057 N 10.33520448 11.34399371 -11.16492955 H 10.66615812 8.47796792 -9.84863552 C 10.78403946 12.62349623 -10.78847480 C 11.04922935 8.93515075 -10.77288241 C 11.22331212 10.40345063 -10.59437300 C 11.89460654 12.39148724 -10.02545344 H 12.01981171 8.47678244 -11.00013752 N 12.15669959 11.02956425 -9.91276987 H 12.53517220 13.12559550 -9.54820039 22 Lattice="27.94382388 0.0 0.0 0.0 27.94382388 0.0 0.0 0.0 27.94382388" Properties=species:S:1:pos:R:3 dft_energy_ryd=-279.40399997 molecule_idx=2744 crystal_idx=2387 pbc="F F F" H 10.69429495 15.60046651 -13.34656222 O 10.42952877 14.80783367 -13.85367863 H 11.23297415 12.96536001 -14.23477718 H 11.41248831 13.48921359 -12.53434954 C 11.44174767 13.82585872 -13.58378596 C 12.83550573 14.37132404 -13.88614025 H 12.85023627 14.71809520 -14.93416799 O 13.02061292 15.50441794 -12.99822297 H 13.62070181 16.13840880 -13.42803761 H 13.72060629 12.51440079 -14.48155587 O 13.82699268 12.72646408 -12.40200387 H 14.34014610 11.89825544 -12.42809414 C 13.92235785 13.29744831 -13.72521851 H 14.88513924 14.82407399 -15.85361366 C 15.33580765 13.86015810 -13.96333486 H 15.53505417 13.16369328 -15.98800016 H 15.45544273 14.79228386 -13.38522925 C 15.62137194 14.12122306 -15.43883049 O 16.34128663 12.90504599 -13.53187335 H 16.38047600 12.96224439 -12.55993550 O 16.90985210 14.71708236 -15.64081578 H 17.54290222 14.15217397 -15.15729842 28 Lattice="31.4733762 0.0 0.0 0.0 31.4733762 0.0 0.0 0.0 31.4733762" Properties=species:S:1:pos:R:3 dft_energy_ryd=-276.75444457 molecule_idx=2745 crystal_idx=2388 pbc="F F F" H 12.41664631 15.63372828 -16.87416988 H 12.76689450 14.03402084 -16.17026057 C 13.20289283 14.88575807 -16.70871931 H 13.22383715 17.74177137 -17.15102978 H 13.57833367 14.54429919 -17.68132848 H 13.82352310 18.18504335 -15.51874967 H 13.98960566 15.82089022 -14.90585400 C 14.11848771 17.92786752 -16.54437847 C 14.34279303 15.47568277 -15.89316864 H 14.67003580 18.78091418 -16.96640578 C 15.02117393 16.69687345 -16.54914782 O 15.29285055 14.39871052 -15.69126280 O 15.39488031 16.32626051 -17.88495944 H 15.76060279 17.12909293 -18.30276257 H 15.71004557 14.34155180 -13.16787937 O 16.07576156 15.14437965 -13.58568092 O 16.17779159 17.07193298 -15.77937960 C 16.44947008 14.77376950 -14.92149619 H 16.80060775 12.68972866 -14.50423669 C 17.12784902 15.99495973 -15.57747499 C 17.35215404 13.54277551 -14.92626545 H 17.48103641 15.64975401 -16.56478884 H 17.64711831 13.28559904 -15.95189419 H 17.89231064 16.92634277 -13.78931425 H 18.24680622 13.72887245 -14.31961445 C 18.26774978 16.58488484 -14.76192381 H 18.70374737 17.43662306 -15.30038197 H 19.05399691 15.83691542 -14.59647462 45 Lattice="44.456821919999996 0.0 0.0 0.0 44.456821919999996 0.0 0.0 0.0 44.456821919999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-324.90809134 molecule_idx=2746 crystal_idx=2389 pbc="F F F" H 16.55941707 20.64278385 -23.59270843 H 17.43824108 22.00929904 -25.47413343 C 17.63199704 20.80601004 -23.69993986 C 18.11878529 21.56468409 -24.74581987 H 18.14067736 19.64236572 -21.93661030 C 18.52926012 20.24008557 -22.76180608 H 19.30690406 23.00803834 -26.68056477 C 19.51385930 21.78770660 -24.90123613 C 19.89235079 20.43982367 -22.88154275 C 20.01651545 22.57305802 -25.97459607 C 20.43128892 21.21066943 -23.95207485 H 20.55972058 19.99931145 -22.14159668 C 21.37246424 22.77712150 -26.11566579 H 21.71576241 26.19555642 -18.57936750 H 21.75586239 23.38220572 -26.93806997 H 21.80235582 21.97420906 -21.61919750 H 21.77618348 24.41405182 -20.25532379 C 21.83685092 21.43829766 -24.12351374 H 22.00131917 22.03533619 -19.42411755 C 22.27882209 22.20634473 -25.18890008 H 22.51856893 19.89833576 -22.75976322 C 22.53934843 25.48116035 -18.61203481 C 22.58756595 24.50278023 -19.52379456 H 22.74573288 23.98044471 -22.28650784 C 22.83464460 20.89528713 -23.11100802 C 22.86204684 21.82095450 -21.87597123 C 23.09859906 22.00750211 -19.50989929 H 23.33105705 25.59304038 -17.86703475 H 23.34929982 22.37698303 -25.30200512 N 23.44569811 21.16925855 -20.67481177 C 23.51697581 23.20934376 -22.15528731 H 23.49499767 21.51753478 -18.60866531 C 23.67228094 23.47498339 -19.62579260 H 24.11240975 23.17438458 -23.07857031 O 24.16631099 20.78891197 -23.66956253 H 24.08584430 20.25344037 -24.48018286 H 24.39668435 23.65121775 -18.81388535 C 24.44724258 23.54443793 -20.97313604 H 24.86568965 24.55311688 -21.09710210 C 24.92546394 21.08350813 -20.75429030 H 25.18780842 20.42223816 -21.58569377 H 25.26350600 20.61322325 -19.81918135 C 25.57375884 22.49383861 -20.93798235 H 26.13683213 22.53405240 -21.88200637 H 26.27038529 22.72045199 -20.11643507 13 Lattice="20.5655058 0.0 0.0 0.0 20.5655058 0.0 0.0 0.0 20.5655058" Properties=species:S:1:pos:R:3 dft_energy_ryd=-231.73140567 molecule_idx=2747 crystal_idx=2390 pbc="F F F" O 8.10185302 10.14852327 -8.52048200 H 8.62731141 8.46381948 -10.28765710 C 9.05723615 10.20478916 -9.28992900 N 9.30096222 9.22899029 -10.26141969 H 9.82938435 11.95249270 -8.54058614 N 9.98879269 11.24710106 -9.25991293 C 10.35061859 9.18168140 -11.18013843 O 10.46087286 8.24838393 -11.97033219 C 11.11045717 11.41287858 -10.07372226 C 11.31505343 10.35370427 -11.14216204 O 11.86880359 12.36660573 -9.92238370 H 12.33884956 9.96429218 -11.05053699 H 11.27306473 10.84999776 -12.12399723 20 Lattice="20.4514632 0.0 0.0 0.0 20.4514632 0.0 0.0 0.0 20.4514632" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.95661997 molecule_idx=2748 crystal_idx=2391 pbc="F F F" H 7.94350382 10.24480043 -11.06899642 H 8.03331257 10.22896095 -9.28876024 C 8.62880457 10.16179461 -10.21191836 H 9.20607003 8.17378810 -9.40972550 H 9.25733581 8.26861516 -11.18904619 C 9.45184700 8.82700679 -10.26088130 N 9.54202756 11.32641121 -10.24032692 H 9.77178177 11.41280741 -8.15594101 H 9.73508642 11.23603925 -12.32476857 C 10.40938127 11.27571599 -9.04219819 C 10.39644054 11.23174469 -11.44515488 N 10.90202475 9.11804920 -10.20731509 H 10.86477569 9.30671685 -8.12250343 H 11.12345045 9.30810636 -12.28738700 H 11.10580718 12.12603986 -9.10076114 H 11.02624108 12.13358499 -11.48516429 C 11.17918921 9.90972017 -8.98796345 C 11.26863804 9.92878122 -11.39028600 H 12.26678338 10.06396232 -8.92372726 H 12.33955850 10.16941403 -11.30923438 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-149.54429246 molecule_idx=2749 crystal_idx=2391 pbc="F F F" O 3.89719037 4.40060136 -5.26581539 S 5.21338957 5.00431650 -5.44195748 O 5.88942004 5.59508214 -4.29222713 28 Lattice="32.45509512 0.0 0.0 0.0 32.45509512 0.0 0.0 0.0 32.45509512" Properties=species:S:1:pos:R:3 dft_energy_ryd=-243.34223229 molecule_idx=2750 crystal_idx=2392 pbc="F F F" H 12.88762053 17.52580906 -14.77525197 H 13.21986991 15.08093872 -14.17916893 N 13.79031703 17.43731902 -15.22959292 H 13.96240067 14.25230979 -15.56927824 C 14.14201655 14.98744208 -14.77004406 N 14.33294488 18.52616530 -15.83631432 C 14.55381056 16.30896260 -15.33466115 H 14.92394477 14.57240247 -14.11728931 C 15.49296434 18.07437041 -16.34486356 H 15.63470906 15.09642135 -19.27413979 C 15.68127733 16.68749967 -16.06365934 H 15.92398992 19.91300077 -17.35125147 H 15.97134967 16.81220847 -19.00024564 C 16.43926097 15.82169165 -19.07458341 C 16.44009929 18.99382375 -17.04903984 C 16.79901461 15.83752555 -16.47901221 H 16.87391634 18.51300028 -17.93652606 H 17.12605937 15.80591087 -19.92983906 C 17.16351570 15.47645781 -17.81155247 H 17.26419336 15.99639285 -13.74574408 H 17.27795668 19.26991888 -16.38959638 H 17.59853415 14.24781477 -13.73813539 C 17.74518712 15.21735397 -15.66364754 C 17.90005684 15.21233398 -14.17874465 N 18.25813413 14.69731709 -17.82745298 N 18.58423628 14.55328626 -16.51450217 H 18.94068077 15.40581184 -13.87717883 H 19.40410966 14.00868129 -16.27085483 20 Lattice="30.318608880000003 0.0 0.0 0.0 30.318608880000003 0.0 0.0 0.0 30.318608880000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-287.58770218 molecule_idx=2751 crystal_idx=2393 pbc="F F F" O 11.84766779 15.82173578 -12.54775536 H 11.93110231 16.55973925 -13.22301607 O 12.73478913 17.31484675 -14.55107527 C 12.84871560 14.93827696 -12.76682322 O 13.00135647 13.94037783 -12.07105111 C 13.61325273 16.45898541 -14.71074113 C 13.77787635 15.24471403 -13.92002453 O 14.52440956 16.68767289 -15.74515841 C 14.78673328 14.36742427 -14.20829671 H 14.88006427 13.47001830 -13.59200108 C 15.54149336 15.79863752 -16.02674949 C 15.70267370 14.61124887 -15.27571511 H 16.24520887 17.04871985 -17.63018257 C 16.40081792 16.12321647 -17.07832753 C 16.76534407 13.74080731 -15.61089941 H 16.89228649 12.82470355 -15.03361041 C 17.44161326 15.24688791 -17.38315154 C 17.62671136 14.05750962 -16.65277507 H 18.12421935 15.48891513 -18.19770672 H 18.44712315 13.38902131 -16.90839826 21 Lattice="34.74393804 0.0 0.0 0.0 34.74393804 0.0 0.0 0.0 34.74393804" Properties=species:S:1:pos:R:3 dft_energy_ryd=-336.84905231 molecule_idx=2752 crystal_idx=2394 pbc="F F F" H 15.65947433 20.15510790 -18.78316773 O 16.06758234 18.29591185 -17.35735964 H 16.21133509 14.26724462 -13.63557394 H 16.64258872 20.54385055 -20.23922716 C 16.90147150 18.02371225 -18.22957052 S 16.57681429 15.92485663 -15.88967854 C 16.67527259 20.20515192 -19.19684656 O 17.22599288 18.84872128 -19.27131594 N 16.94791091 13.84726888 -14.19020632 H 17.40003963 12.99665497 -13.86819988 C 17.36601635 14.39981256 -15.34616082 C 17.70305320 16.79628262 -18.26016684 H 17.21647607 22.10804195 -18.33258618 C 17.63574803 15.87849842 -17.27327940 C 17.58840445 21.07402664 -18.34366513 H 17.61258202 20.70155890 -17.31083865 H 18.42198217 16.63975040 -19.06429205 N 18.31828228 13.87580045 -16.07586267 H 18.60927986 21.07187377 -18.74973309 C 18.55048734 14.64822950 -17.21544540 O 19.38681466 14.41525258 -18.08443220 38 Lattice="33.43850748 0.0 0.0 0.0 33.43850748 0.0 0.0 0.0 33.43850748" Properties=species:S:1:pos:R:3 dft_energy_ryd=-410.4003343 molecule_idx=2753 crystal_idx=2395 pbc="F F F" H 14.33570657 17.66622445 -19.34341099 H 14.61646126 16.04403064 -18.63265305 O 14.71377524 17.93009024 -14.61793424 H 14.91460069 18.70187237 -17.53124639 H 14.89159301 16.33687985 -20.37092809 C 14.98145577 16.77451307 -19.36700023 H 15.05991512 15.54296380 -13.82354480 H 15.23367957 14.72044458 -15.39260311 O 15.86540160 18.92007612 -17.46463996 C 15.74157462 14.94969354 -14.44677310 C 15.93110815 18.00111664 -14.68835301 H 16.04410519 19.48722811 -13.52755836 H 15.95915239 14.00492478 -13.92850986 O 16.15496136 16.69605712 -16.73262974 H 16.31836234 19.12159429 -20.02184690 C 16.45650823 17.13787591 -19.10816479 C 16.58075752 17.69949093 -17.67258483 O 16.68032047 18.92566019 -14.02297219 H 16.99215096 15.08036232 -18.58373779 C 16.80302633 16.99307549 -15.49325031 H 16.78815125 17.80587766 -21.13466382 C 16.91539948 18.20557967 -20.11833240 C 17.07203527 15.68210956 -14.70262686 H 17.11223093 16.60482956 -12.70734866 C 17.33157446 15.88039996 -19.25393876 H 17.52571938 14.53298729 -16.50608476 H 17.26972300 15.51766101 -20.28944419 C 17.76284908 16.01473013 -13.36715722 C 17.99674490 14.78563834 -15.54823289 C 18.01092219 18.02026272 -17.16658617 O 18.06788823 17.61442584 -15.85024015 H 17.97086707 18.46228481 -19.96610337 H 18.00727852 15.07459729 -12.85293386 H 18.18422338 13.85506254 -14.99498801 H 18.38572808 16.10471372 -19.03598023 H 18.69151366 16.57688509 -13.53165270 H 18.95922688 15.27549239 -15.74517911 O 18.95068171 18.52966198 -17.73553909 13 Lattice="18.21331764 0.0 0.0 0.0 18.21331764 0.0 0.0 0.0 18.21331764" Properties=species:S:1:pos:R:3 dft_energy_ryd=-73.06074075 molecule_idx=2754 crystal_idx=2396 pbc="F F F" H 7.51483516 7.92639799 -9.95380438 H 8.69690165 10.75654649 -9.71741904 H 8.12718307 7.35726460 -8.37441615 H 7.40220053 8.99135373 -8.51413588 C 9.25404067 9.92851819 -10.21589538 C 8.03185047 8.23204538 -9.03313332 H 8.72579599 9.66614809 -11.14426004 H 10.17006897 8.16228846 -7.50954843 N 9.36033367 8.74713338 -9.36037808 H 9.61333490 9.86681753 -7.54467495 C 10.10141433 9.06058491 -8.13961220 H 10.26010398 10.29184982 -10.47162131 H 11.11815895 9.38927387 -8.39732322 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-149.54429246 molecule_idx=2755 crystal_idx=2396 pbc="F F F" O 4.47236690 4.13444643 -4.21352307 S 4.73757000 4.92799099 -5.40844260 O 5.79006308 5.93756257 -5.37803431 19 Lattice="28.866007800000002 0.0 0.0 0.0 28.866007800000002 0.0 0.0 0.0 28.866007800000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-235.45715113 molecule_idx=2756 crystal_idx=2397 pbc="F F F" H 11.22604768 12.93005950 -14.12075333 H 11.64989031 12.88674644 -12.39261040 C 12.06260678 12.85182222 -13.41055889 H 12.60632398 14.95548733 -13.49827517 H 12.53039011 11.86542775 -13.54870052 H 12.94837783 14.10060291 -15.81725149 C 13.08344299 13.97269948 -13.63320007 C 13.70583917 13.90470366 -15.04532775 H 13.88601784 13.89984623 -12.88506695 H 14.09708743 12.88718592 -15.21718929 C 14.80710102 14.88514342 -15.24801396 N 14.82245285 15.88126524 -16.11958670 N 15.97768970 14.89712337 -14.52956693 N 16.04695949 16.50476273 -15.93019500 O 16.38726785 14.01494026 -13.54158738 H 16.29825535 17.30944459 -16.49183765 H 17.29807751 14.36497501 -13.35178675 C 16.82045773 15.93000508 -14.94529891 O 17.94928987 16.16133432 -14.47676831 26 Lattice="38.892918959999996 0.0 0.0 0.0 38.892918959999996 0.0 0.0 0.0 38.892918959999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-474.5960637 molecule_idx=2757 crystal_idx=2398 pbc="F F F" O 15.27332595 17.77771249 -20.66991816 O 15.29510416 17.93817757 -22.97135648 C 15.75349861 18.05561127 -21.81276005 H 16.47343502 18.29626052 -19.37560011 H 16.98616585 18.44888876 -17.00965565 C 17.19862737 18.65349541 -21.80508445 C 17.49863240 18.71428737 -19.36033646 H 17.52911504 18.84581449 -23.93783225 O 17.89302417 18.81450805 -17.00271707 C 17.90592735 18.96762482 -22.92686104 N 17.96426378 18.92823796 -20.65008242 C 18.30117880 19.00367701 -18.28579007 C 19.21812987 19.42860776 -20.90190591 S 19.48571489 19.58523252 -22.59592870 C 19.63887789 19.52047433 -18.48197873 C 20.09508378 19.72949340 -19.82578232 N 20.40933723 19.77556408 -17.40066100 C 21.41126509 20.21345848 -20.00311471 C 21.64437967 20.23530222 -17.60431207 H 21.80313807 20.37641595 -21.00767031 O 22.08699976 20.28442916 -15.21214450 C 22.19170442 20.46722657 -18.89368490 C 22.45383860 20.49641259 -16.35424567 H 23.20999265 20.83419093 -18.99427237 O 23.69208002 21.01722912 -16.66803260 H 24.15145455 21.15596226 -15.81256723 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2758 crystal_idx=2398 pbc="F F F" H 4.49411294 4.40473735 -4.85239355 H 5.23880474 5.61690464 -5.44088565 O 5.26708232 4.97835803 -4.70672082 20 Lattice="28.73148516 0.0 0.0 0.0 28.73148516 0.0 0.0 0.0 28.73148516" Properties=species:S:1:pos:R:3 dft_energy_ryd=-246.97512613 molecule_idx=2759 crystal_idx=2399 pbc="F F F" H 10.67444615 15.81104331 -14.40632705 H 10.66312810 14.94461831 -15.99061773 C 11.25012502 15.56827800 -15.30761254 H 11.47967238 16.51538779 -15.82075074 C 12.53290657 14.87504861 -14.94076453 N 13.12699699 15.26903270 -13.79569877 N 13.00014808 13.94221082 -15.80045613 H 14.49896383 15.90020363 -11.86584391 C 14.28729410 14.66656904 -13.46295963 C 14.14871893 13.33924977 -15.43111344 H 14.53193502 12.56605401 -16.10663155 N 14.89317261 15.06973287 -12.30012686 C 14.84180852 13.63108033 -14.26218536 H 15.89675328 14.93033016 -12.21094359 C 16.08130733 12.89229644 -13.85212837 H 15.97330346 12.47595006 -12.84076997 H 16.28441717 12.06394652 -14.54960429 N 17.29466837 13.77815904 -13.74621450 N 17.67931799 14.26429605 -14.81990201 N 18.12677654 14.76237293 -15.75520933 20 Lattice="21.41069112 0.0 0.0 0.0 21.41069112 0.0 0.0 0.0 21.41069112" Properties=species:S:1:pos:R:3 dft_energy_ryd=-334.06726979 molecule_idx=2760 crystal_idx=2400 pbc="F F F" O 8.24558866 10.01325759 -12.21735736 O 8.35400383 12.32501121 -10.04954374 N 9.28478510 9.42960129 -11.89359914 O 9.39561171 8.23031399 -11.60194227 N 9.42717301 12.06444194 -9.49788134 H 9.36940907 11.96479720 -12.05168012 O 9.61019849 11.90201504 -8.28309827 C 10.36026791 11.63631772 -11.73082807 N 10.48877472 10.19056744 -11.94199152 N 10.58686161 12.02884356 -10.33343860 H 11.02049624 9.48767164 -9.29534165 H 11.14057988 12.12457151 -12.33120450 H 11.63730813 8.49420453 -11.51898477 C 11.69177398 9.57381049 -11.35946029 C 11.80585029 11.46558611 -9.72645622 H 11.85236322 11.78657251 -8.68282034 C 11.83974660 9.93791462 -9.87503322 H 12.54158176 9.97266316 -11.93727373 H 12.64774573 11.91840900 -10.27503933 H 12.78859832 9.54214765 -9.48574372 44 Lattice="59.43217644 0.0 0.0 0.0 59.43217644 0.0 0.0 0.0 59.43217644" Properties=species:S:1:pos:R:3 dft_energy_ryd=-404.50026131 molecule_idx=2761 crystal_idx=2401 pbc="F F F" H 23.19651152 30.78472939 26.59723222 H 23.43893204 31.80058996 25.16039412 C 23.95278456 31.16585104 25.89379626 H 24.39131855 30.30320590 25.37627709 H 24.39729307 34.10695039 26.47394261 C 25.01063257 31.93641357 26.62245835 C 25.08587292 33.34674396 26.83002351 N 26.03413135 31.30784217 27.20228861 H 26.11925190 35.67638821 27.81903826 C 26.22068930 33.57259713 27.57788804 C 26.79038529 34.85182518 28.09033099 N 26.77748034 32.31049141 27.79024440 H 26.91609116 34.82404597 29.18123655 H 27.39487955 30.03919465 29.15465477 H 27.78887032 35.04067856 27.67170008 C 27.95194669 31.99450960 28.52433078 C 28.25796688 30.51598304 28.66170225 H 28.27941134 30.06759569 27.65674321 O 28.63342488 32.89417790 29.01465711 H 28.96647339 28.42860100 30.42770820 H 29.54224996 30.86759040 30.35846918 C 29.55453691 30.27089841 29.43360831 H 29.76368024 28.17062387 28.87761304 C 29.78058131 28.79565728 29.78378353 H 30.40594963 30.64902939 28.84588253 O 30.61449272 26.29131352 30.91361491 C 31.12214867 28.63718782 30.50001879 H 31.19136029 29.32409216 31.35919449 C 31.39206081 27.23909023 31.01129428 H 31.47709371 24.74379873 32.90371653 H 31.95989432 28.93646209 29.85141079 H 32.19739429 24.23039587 31.38650854 C 32.43702654 24.63140282 32.38057677 N 32.65033093 27.07561898 31.65686171 H 33.06637104 23.91547331 32.92462060 C 33.15557034 25.93512715 32.28341032 N 33.53015386 28.13703479 31.72770872 C 34.39469961 26.30070053 32.76235573 C 34.58376629 27.66832909 32.39655314 H 35.08020623 25.65865992 33.30697469 H 35.74434176 28.87712122 33.74575885 H 35.69472156 29.45995079 32.06498338 C 35.74892123 28.56123203 32.69093440 H 36.70435663 28.05105112 32.50375582 14 Lattice="23.580146520000003 0.0 0.0 0.0 23.580146520000003 0.0 0.0 0.0 23.580146520000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-216.94571248 molecule_idx=2762 crystal_idx=2402 pbc="F F F" H 8.55277012 10.63298164 -12.11676672 C 9.43593215 11.28304272 -12.14006604 H 9.54971361 11.76001924 -13.12305299 H 9.40456512 12.02462730 -11.33220455 S 10.88715739 10.20505390 -11.88694599 O 10.93701744 9.79775550 -10.43506980 C 12.10939234 11.51995417 -12.01495521 H 12.84958963 11.22617317 -10.06506516 N 12.41342333 12.28476873 -13.05464669 N 12.94327981 11.72144298 -10.95084585 C 13.49856030 13.03299758 -12.62663542 C 13.84190325 12.70175844 -11.32809014 H 13.97204424 13.76152530 -13.27816444 H 14.61646946 13.05971746 -10.65930910 27 Lattice="35.03288124 0.0 0.0 0.0 35.03288124 0.0 0.0 0.0 35.03288124" Properties=species:S:1:pos:R:3 dft_energy_ryd=-282.42277577 molecule_idx=2763 crystal_idx=2403 pbc="F F F" H 15.36733530 12.68325901 -18.72569385 C 15.77082776 13.64907608 -18.42241664 H 15.80867023 14.45392070 -20.42860493 H 15.87325844 13.14240660 -16.31868739 C 16.01851709 14.64173299 -19.37531759 C 16.05122978 13.90715907 -17.07507813 C 16.53557152 15.88410688 -19.00221090 C 16.56919233 15.14134788 -16.67950582 H 16.57327238 20.59972555 -17.36432966 H 16.74475224 16.64798343 -19.74462294 H 16.78398913 15.34315303 -15.63238934 C 16.81011357 16.13402942 -17.64683245 N 17.24604488 17.71134905 -15.88498930 N 17.32730892 17.39572384 -17.24037192 C 17.65507904 20.76112969 -17.27407583 N 17.83434112 18.85013739 -15.71164913 H 17.85311550 21.46261300 -16.45347842 O 17.94190254 19.44137786 -14.60916856 C 18.01205390 18.35771858 -17.98807558 H 18.02877138 21.18240644 -18.21737790 N 18.25034037 18.28621872 -19.25124309 C 18.38517797 19.44609321 -16.99728047 H 18.78472037 19.11083176 -19.55134001 C 19.89458173 19.62992667 -16.84987058 H 20.09240621 20.39807540 -16.09153864 H 20.31177279 19.95030824 -17.81469778 H 20.37867759 18.69121365 -16.55217748 16 Lattice="25.20082152 0.0 0.0 0.0 25.20082152 0.0 0.0 0.0 25.20082152" Properties=species:S:1:pos:R:3 dft_energy_ryd=-309.053341 molecule_idx=2764 crystal_idx=2404 pbc="F F F" O 10.10437704 13.87958821 -15.52031122 N 10.67097980 12.31458626 -14.03124072 N 11.03464897 13.40389048 -14.85608199 H 10.99412711 13.97890447 -12.12471417 O 12.21748915 13.84288132 -14.86056814 N 11.78923414 13.55723193 -11.64206167 N 11.80511817 11.90835878 -13.37531094 H 12.37451065 14.16746832 -11.08201046 C 12.35166226 12.52733076 -12.30151290 N 12.61527371 10.84372994 -13.73428698 N 13.46715408 11.83726847 -12.01084311 N 13.59989969 10.79048516 -12.91531316 H 13.95302383 12.13898755 -9.99097997 C 14.45005180 12.09101962 -10.96941435 H 15.16116540 11.25850903 -10.98380320 H 14.98251010 13.03098562 -11.17277301 24 Lattice="28.87426332 0.0 0.0 0.0 28.87426332 0.0 0.0 0.0 28.87426332" Properties=species:S:1:pos:R:3 dft_energy_ryd=-248.25001201 molecule_idx=2765 crystal_idx=2405 pbc="F F F" H 11.92805024 14.15124883 -15.60904454 H 12.48391497 16.46466710 -14.79004731 O 12.71082991 14.88329992 -12.75030622 H 12.80810387 12.55306099 -11.74245381 C 12.98358322 13.96604521 -15.85181314 H 13.17483508 14.26248249 -16.89034019 H 13.20419702 12.89621271 -15.75599927 C 13.53783761 14.35223092 -13.48117848 C 13.53288412 16.29977638 -15.06408729 H 13.69136837 16.60445394 -16.10741044 C 13.88018159 14.80340954 -14.91285472 C 13.89394997 12.68727082 -11.82690160 H 14.15423737 16.92565063 -14.41021651 O 14.23068374 13.22416626 -13.13754154 H 14.23003225 13.37873821 -11.04278154 H 14.42183224 11.73066839 -11.75982245 C 15.36748744 14.60795888 -15.17885230 N 15.69484563 13.86301178 -16.17900656 H 15.87732312 15.71209812 -13.39404030 C 16.35877975 15.31620277 -14.29613846 H 16.82312762 16.15393256 -14.83807452 O 17.11073620 13.80844717 -16.34318558 H 17.19656662 13.18659401 -17.08967554 H 17.16650225 14.63026256 -14.01011788 28 Lattice="40.54153572 0.0 0.0 0.0 40.54153572 0.0 0.0 0.0 40.54153572" Properties=species:S:1:pos:R:3 dft_energy_ryd=-317.44167036 molecule_idx=2766 crystal_idx=2406 pbc="F F F" H 16.30040963 17.90333769 -19.74809137 H 16.78152231 15.94662744 -18.26361067 C 17.29931566 17.75428106 -19.33941428 C 17.56734080 16.65959138 -18.50952395 H 18.11056650 19.52994963 -20.28384772 C 18.30800306 18.66895392 -19.64845125 C 18.85387753 16.48488221 -17.98525075 H 19.07604139 15.63926173 -17.32932248 H 19.57917645 23.64637501 -23.69112955 H 19.60257644 21.69008396 -22.14634728 C 19.60401505 18.49666548 -19.13496087 C 19.86841065 17.39231960 -18.29273015 C 20.41876068 23.50369999 -23.01032435 C 20.42224816 22.40472364 -22.15129523 N 20.46998377 20.39439556 -20.26070723 N 20.65135471 19.37227463 -19.42164246 O 21.16202945 17.27655468 -17.81138788 H 21.21381383 16.49164670 -17.23590327 H 21.47328620 25.26936039 -23.68333365 C 21.48510816 24.41383302 -23.00771215 C 21.51151482 22.22316816 -21.28652733 N 21.56824734 21.09283199 -20.38367228 H 21.59495951 19.27033694 -19.02223032 C 22.56248917 24.21745725 -22.13744104 C 22.58658662 23.11776451 -21.27414083 O 22.65250006 20.81376347 -19.75008916 H 23.39313144 24.92330482 -22.13009411 H 23.41504841 22.93487300 -20.59313626 26 Lattice="36.87857208 0.0 0.0 0.0 36.87857208 0.0 0.0 0.0 36.87857208" Properties=species:S:1:pos:R:3 dft_energy_ryd=-230.94051506 molecule_idx=2767 crystal_idx=2407 pbc="F F F" H 16.23196083 16.07841279 -17.89727875 H 16.29246047 22.34912620 -20.07809269 H 16.50638802 14.13610991 -16.35023878 H 16.72790534 20.38739318 -18.61218774 H 17.02963791 18.09367097 -18.90391426 C 17.16307201 15.93339116 -17.34539648 C 17.23792458 21.81226652 -20.15796082 C 17.31521878 14.85201404 -16.48698038 C 17.47245487 20.70409684 -19.34244578 C 18.01201216 17.99719292 -18.41093697 H 18.01978585 23.09501143 -21.71199987 C 18.20308959 16.87143369 -17.52884992 C 18.21222451 22.23736728 -21.06798649 C 18.52891444 14.69278503 -15.79168487 C 18.69119039 20.00281137 -19.43128163 H 18.65455045 13.84789277 -15.11315607 N 18.95601227 18.87036546 -18.63406509 C 19.43431428 16.68969758 -16.82536754 C 19.43648636 21.56005731 -21.13854694 C 19.57887103 15.59283854 -15.95732807 C 19.68547811 20.45888896 -20.31656691 H 20.14980152 18.25807660 -17.64628832 H 20.20004187 21.89230963 -21.84221152 O 20.46333302 17.55409326 -16.97460886 H 20.52250113 15.46850278 -15.42730298 H 20.63359103 19.92341467 -20.36654315 26 Lattice="36.87857208 0.0 0.0 0.0 36.87857208 0.0 0.0 0.0 36.87857208" Properties=species:S:1:pos:R:3 dft_energy_ryd=-230.94051506 molecule_idx=2768 crystal_idx=2407 pbc="F F F" H 16.23196083 20.79537343 -17.89727875 H 16.29246047 14.52466002 -20.07809269 H 16.50638802 22.73767631 -16.35023878 H 16.72790534 16.48639304 -18.61218774 H 17.02963791 18.78011525 -18.90391426 C 17.16307201 20.94039506 -17.34539648 C 17.23792458 15.06151970 -20.15796082 C 17.31521878 22.02177218 -16.48698038 C 17.47245487 16.16968938 -19.34244578 C 18.01201216 18.87659330 -18.41093697 C 18.20308959 20.00235253 -17.52884992 H 18.01978585 13.77877479 -21.71199987 C 18.21222451 14.63641894 -21.06798649 C 18.52891444 22.18100119 -15.79168487 C 18.69119039 16.87097485 -19.43128163 H 18.65455045 23.02589345 -15.11315607 N 18.95601227 18.00342076 -18.63406509 C 19.43431428 20.18408864 -16.82536754 C 19.43648636 15.31372891 -21.13854694 C 19.57887103 21.28094768 -15.95732807 C 19.68547811 16.41489726 -20.31656691 H 20.14980152 18.61570962 -17.64628832 H 20.20004187 14.98147659 -21.84221152 O 20.46333302 19.31969296 -16.97460886 H 20.52250113 21.40528344 -15.42730298 H 20.63359103 16.95037155 -20.36654315 68 Lattice="47.532743999999994 0.0 0.0 0.0 47.532743999999994 0.0 0.0 0.0 47.532743999999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-777.89212365 molecule_idx=2769 crystal_idx=2408 pbc="F F F" H 18.89231345 25.92931478 13.95526671 H 18.97925326 25.58987471 15.71692009 H 19.35751139 24.29397434 14.52245056 C 19.42124780 25.37159248 14.73489338 H 20.41191389 21.60030372 28.72155782 H 20.53355168 23.69451587 16.29093754 H 20.67277190 25.03943054 17.40716724 O 20.79808739 25.82379962 14.65977319 H 21.16510294 21.35862919 30.32753150 H 21.22412652 20.07844416 29.07560911 C 21.24165037 24.44311630 16.67564974 C 21.27075532 21.16263347 29.25234860 O 21.44519691 24.35976338 19.85685643 C 21.72526911 25.34212871 15.54964616 H 21.71006727 25.79168129 21.72515153 H 21.75463633 23.29533016 22.18282214 H 21.97624628 22.89246637 17.97471327 O 22.22538568 20.76304349 26.56685593 C 22.39285627 23.72192214 17.39030416 H 22.52042517 21.53488974 23.79335608 C 22.56217192 21.72127162 28.73006802 C 22.56761312 24.81223887 19.57004669 C 22.60698923 23.47721248 22.83852862 C 22.80211553 25.78894905 21.81341267 O 22.89496977 25.66573676 15.39252049 C 22.92788051 21.42355004 27.34900397 C 23.04355925 22.48988422 23.72733025 H 23.10752073 23.33275550 16.65534464 N 23.14491058 24.57917937 18.31688905 H 23.18412443 22.73869644 30.52060433 H 23.16581952 26.77137143 22.13538417 C 23.26334678 24.71676255 22.77839950 N 23.34124776 25.57306179 20.44663005 C 23.39145409 22.49196678 29.48012341 C 24.14460728 22.72264024 24.56400984 N 24.18938923 21.93530966 26.92643900 H 24.18378153 20.68371310 25.26708789 C 24.36452361 24.94933497 23.61539401 C 24.37430334 25.10298094 17.96503231 N 24.58073003 23.00113652 28.99531615 C 24.61525696 21.65574109 25.53121346 C 24.62102715 26.12920560 20.14873912 H 24.68522797 24.88496129 16.94558530 H 24.76184262 24.33584983 30.57576642 C 24.80331149 23.96122256 24.49981078 H 24.88534539 25.90516019 23.54890557 C 25.04672164 22.70914108 27.70903163 C 25.11982551 25.86375746 18.80557647 O 25.19705173 22.26109849 32.13527944 O 25.23121813 26.78921152 21.00534601 C 25.40898791 23.91500540 29.79670996 H 25.65942863 24.13949207 25.15044623 H 25.70997657 21.60011740 25.54333989 H 25.74745374 24.71612467 29.12926044 O 26.14875405 23.12749137 27.31512587 C 26.31900819 22.57784989 31.74849304 H 26.37502246 27.55622936 18.37734737 C 26.43869830 26.45783780 18.40553303 H 26.62673532 22.43150695 34.41633652 C 26.63680337 23.24104972 30.42554596 H 26.72498939 20.80694665 33.67087567 H 26.74295488 26.09779926 17.41384061 H 27.03879396 22.48935936 29.72957865 H 27.21644902 26.20817235 19.14094451 C 27.23738007 21.77014366 33.78729078 O 27.45275558 22.38626346 32.48406734 H 27.44395636 23.97142592 30.57339848 H 28.23766288 21.63929528 34.21130152 24 Lattice="39.079038600000004 0.0 0.0 0.0 39.079038600000004 0.0 0.0 0.0 39.079038600000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-300.78246225 molecule_idx=2770 crystal_idx=2409 pbc="F F F" O 17.46396020 17.99590424 -20.68032839 H 17.97584754 15.85600102 -22.37737680 H 18.25211987 19.77329724 -18.70837581 H 18.39573184 21.71423642 -16.89675898 H 18.75536285 16.73543718 -23.71854796 S 18.74708674 18.47520581 -21.30897165 C 18.94214483 16.16172468 -22.79939515 H 19.16892140 22.65537720 -18.22315858 H 19.04898116 20.99274309 -19.76882282 C 19.20808400 20.09956895 -19.14533486 C 19.35066261 22.08921419 -17.29679163 H 19.50471892 15.25574074 -23.06588935 H 19.56922979 23.81820640 -16.00805798 C 19.72328991 16.98473376 -21.77716186 C 19.86587623 18.97438709 -19.92862214 H 20.02497449 18.08120889 -19.30513115 H 19.90502433 16.41857352 -20.85079184 C 20.13180010 22.91222375 -16.27455582 S 20.32682373 20.59873227 -17.76496033 H 20.31858728 22.33851364 -15.35540205 H 20.67821872 17.35970424 -22.17718821 H 20.82183739 19.30065402 -20.36557707 H 21.09809970 23.21795276 -16.69657177 O 21.61003602 21.07807862 -18.39364754 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2771 crystal_idx=2410 pbc="F F F" H 4.45874490 5.28449153 -4.49197771 O 4.88899449 4.62377783 -5.06283853 H 5.65226061 5.09173063 -5.44518379 16 Lattice="25.80294528 0.0 0.0 0.0 25.80294528 0.0 0.0 0.0 25.80294528" Properties=species:S:1:pos:R:3 dft_energy_ryd=-383.23253662 molecule_idx=2772 crystal_idx=2410 pbc="F F F" H 11.16524053 14.49009656 -11.70416304 O 11.19381695 9.69213501 -11.10157688 N 11.28469984 12.44627578 -11.54692868 N 11.66199285 13.65677340 -12.00653000 N 12.05002944 10.13701275 -11.86968178 C 12.12798403 11.56397502 -12.10865250 C 12.73399446 13.57574974 -12.85392635 O 12.89975124 9.46471369 -12.49865875 O 12.89649398 16.33154836 -13.29758637 C 13.06227066 12.22050328 -12.94233355 C 13.66827055 14.23227818 -13.68760105 N 13.74625764 15.65924748 -13.92660213 N 14.13425355 12.13949724 -13.78971890 N 14.51155824 13.34997699 -14.24932860 O 14.60241427 16.10411664 -14.69466716 H 14.63102378 11.30615189 -14.09209615 20 Lattice="25.58750796 0.0 0.0 0.0 25.58750796 0.0 0.0 0.0 25.58750796" Properties=species:S:1:pos:R:3 dft_energy_ryd=-309.88715903 molecule_idx=2773 crystal_idx=2411 pbc="F F F" H 8.35001956 13.54303627 -14.22924402 N 9.06477416 13.16282764 -12.31719148 C 9.21858642 13.21240423 -13.65561929 H 9.99793506 12.75306905 -10.50693570 C 10.12519146 12.76903314 -11.59250973 C 10.40648957 12.88071846 -14.31268566 H 10.48868701 12.96534212 -15.39646445 C 11.34844543 12.36179542 -12.15456080 C 11.49045905 12.42117994 -13.55245927 S 12.61699917 11.72023517 -11.09937834 S 12.95739165 11.89242223 -14.38759849 C 14.07155280 12.36870677 -11.87387436 C 14.22451883 12.41689555 -13.27078615 H 15.04165126 12.79197799 -9.98525249 C 15.14718808 12.79320859 -11.07308965 C 15.44451787 12.86939473 -13.79144942 H 15.59325938 12.93817408 -14.86919696 N 16.33349693 13.18990567 -11.56223909 C 16.46545438 13.21855900 -12.90336028 H 17.43311093 13.55084296 -13.28583337 29 Lattice="35.5074678 0.0 0.0 0.0 35.5074678 0.0 0.0 0.0 35.5074678" Properties=species:S:1:pos:R:3 dft_energy_ryd=-359.12071152 molecule_idx=2774 crystal_idx=2412 pbc="F F F" H 14.59542406 19.10684797 -15.43461475 C 15.65336639 19.22094269 -15.14356912 H 15.78937585 18.74759683 -14.15155375 H 15.96615115 16.56782126 -16.37937944 O 15.96114174 20.63394329 -15.07285598 C 16.60221189 18.64660148 -16.16068622 C 16.65660764 17.34776978 -16.69403360 O 16.56948123 14.91878333 -18.03525086 H 16.80301092 13.99759301 -18.25463614 H 17.07099493 21.77782745 -16.42017631 C 17.21019629 20.90195621 -15.76646678 H 17.29060050 16.33364081 -20.25166018 H 17.38201887 14.20332234 -20.67298988 C 17.50135281 19.64065385 -16.52476092 C 17.62164485 17.06860142 -17.65610535 C 17.76649060 15.68519523 -18.25095852 H 18.00744314 21.14160865 -15.03740157 C 18.10540725 15.78605845 -19.74765967 O 18.25091164 14.46939283 -20.32463842 C 18.48687182 19.38104847 -17.48441981 C 18.52856321 18.08251026 -18.08719377 H 18.62013189 15.17656891 -17.75799351 O 19.35090387 20.35384080 -17.83822486 C 19.43060885 16.52327480 -19.91056165 C 19.46640861 17.84858938 -19.17521147 H 19.67019916 16.70519930 -20.96636697 H 19.92979989 19.93261238 -18.56935444 H 20.23362688 15.88446587 -19.50277666 O 20.29307464 18.72975374 -19.54252006 24 Lattice="36.01661112 0.0 0.0 0.0 36.01661112 0.0 0.0 0.0 36.01661112" Properties=species:S:1:pos:R:3 dft_energy_ryd=-238.56200979 molecule_idx=2775 crystal_idx=2413 pbc="F F F" H 15.23029737 19.72992993 -15.67074799 C 16.12928641 19.14080206 -15.87261054 H 16.08217869 19.36808374 -18.04599520 H 16.41815034 18.14528216 -22.23452615 C 16.57943474 18.94490442 -17.17581958 N 16.75690844 18.62909826 -14.79550539 H 17.17752357 19.72626801 -22.00617044 C 17.38859614 18.65740204 -22.14567067 N 17.63770124 18.38178095 -19.74189772 C 17.72627630 18.15399716 -17.33048315 C 17.86869091 17.89898376 -15.04622909 H 17.96073984 18.49987873 -23.06559134 H 18.04968149 17.51059934 -12.94483242 C 18.14173957 18.11145607 -20.96422976 C 18.28421469 17.85642597 -18.67995225 N 18.37276040 17.62865232 -16.26853520 C 18.62182409 17.35305634 -13.86475965 H 18.83291664 16.28419264 -14.00421843 N 19.25350619 17.38134991 -21.21496953 C 19.43104546 17.06553098 -18.83464432 H 19.59226400 17.86519763 -13.77588205 H 19.92832746 16.64236826 -17.96447044 C 19.88116382 16.86961425 -20.13789356 H 20.78015376 16.28052655 -20.33974663 33 Lattice="35.305842600000005 0.0 0.0 0.0 35.305842600000005 0.0 0.0 0.0 35.305842600000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-306.70324132 molecule_idx=2776 crystal_idx=2414 pbc="F F F" H 15.07731553 16.88468094 -19.33015705 O 15.21800912 14.77092399 -19.07840203 H 15.57576650 19.72518376 -16.67092689 C 15.75677157 16.04581620 -19.55638313 H 15.88536717 14.73683275 -17.04793193 H 15.98477262 16.03156636 -20.63538787 H 16.11031705 21.50902231 -15.01163310 H 16.29693207 17.12887989 -16.97110595 C 16.28251361 14.66083022 -18.07423451 H 16.34338557 18.64164429 -18.89275010 C 16.59750274 20.10125912 -16.58033102 H 16.85568371 13.72752296 -18.19099307 C 16.89620794 21.10149218 -15.64924303 C 16.98436735 15.94101086 -18.62880983 C 17.17355226 17.09154445 -17.63809790 C 17.29458422 18.45124593 -18.37094026 C 17.59901693 19.57259151 -17.41137411 H 18.10489003 15.10490494 -20.12577186 H 18.08463334 18.35529788 -19.12883792 N 18.24315964 15.75354288 -19.34725814 C 18.20600776 21.58386957 -15.53646655 N 18.34584925 16.81058721 -16.80118061 H 18.50305069 17.41896784 -15.99836524 H 18.43952488 22.36689115 -14.81524278 C 18.90872048 20.05755299 -17.28125710 H 19.11572592 14.19901806 -18.11908902 C 19.21286275 21.05827590 -16.35281987 C 19.29405016 15.24407153 -18.44917663 C 19.44011478 16.07083560 -17.17347006 H 19.69184551 19.64529483 -17.91905921 H 20.23646358 21.42373231 -16.26428866 H 20.26556347 15.26404224 -18.95684148 O 20.47119833 16.01679396 -16.48789949 19 Lattice="25.7220306 0.0 0.0 0.0 25.7220306 0.0 0.0 0.0 25.7220306" Properties=species:S:1:pos:R:3 dft_energy_ryd=-205.33374526 molecule_idx=2777 crystal_idx=2415 pbc="F F F" H 10.37607671 11.77596608 -15.37693321 H 10.66317705 12.93192465 -13.32274008 H 11.06604721 14.34304154 -11.31532848 H 11.12059916 12.67931142 -10.68642202 N 11.29103795 12.14145148 -15.62977145 N 11.66087891 12.75242740 -13.39690819 H 11.71444236 11.68597644 -16.43571644 C 11.73779202 13.50105582 -11.08322246 C 12.19905333 12.34919154 -14.60024801 H 12.41752120 13.82487723 -10.29114962 C 12.48601409 13.06627082 -12.31029985 N 13.47927004 12.20723270 -14.81641939 C 13.83382807 12.95052946 -12.46619385 C 14.37933352 12.50853651 -13.77781792 H 14.40548768 13.47699198 -10.42784431 C 14.85074161 13.24447161 -11.40261933 H 15.49001897 14.08225260 -11.72009797 H 15.52915274 12.38569298 -11.29748864 O 15.60595888 12.39922928 -13.94921047 24 Lattice="27.250889400000002 0.0 0.0 0.0 27.250889400000002 0.0 0.0 0.0 27.250889400000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-211.41170577 molecule_idx=2778 crystal_idx=2416 pbc="F F F" H 12.39947395 10.50352863 -12.58034979 H 12.47784395 12.04016683 -10.69459895 H 13.01348474 15.33328224 -16.62387388 H 13.09805337 16.90918370 -14.78609526 C 13.34287725 10.72231865 -13.10573195 H 13.35714469 10.18558251 -14.06022061 C 13.40879987 12.60652732 -10.85519632 H 13.44121324 13.45185597 -10.15945358 C 13.48955561 12.20209345 -13.32077348 C 13.50823346 13.07710126 -12.27864605 C 13.61958674 12.70120595 -14.72180001 O 13.64000380 11.90039253 -15.67607014 O 13.60738541 15.34698875 -11.57132644 C 13.62780179 14.54619050 -12.52558130 C 13.73915521 14.17029305 -14.96873634 C 13.75783223 15.04528897 -13.92662215 H 13.80617593 13.79553265 -17.08793538 C 13.83858919 14.64086038 -16.39219423 H 13.89024397 17.06180463 -13.18716855 C 13.90451148 16.52507280 -14.14165557 H 14.14933560 10.33820732 -12.46129331 H 14.23390385 11.91410596 -10.62351437 H 14.76954537 15.20722165 -16.55279047 H 14.84791535 16.74386028 -14.66703804 13 Lattice="20.926896480000003 0.0 0.0 0.0 20.926896480000003 0.0 0.0 0.0 20.926896480000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-147.32461271 molecule_idx=2779 crystal_idx=2417 pbc="F F F" H 8.62881652 9.32393743 -11.07245696 H 8.67624844 11.02414380 -9.39731438 C 9.60005929 9.36605653 -10.55331697 C 9.61882263 10.46161990 -9.45758995 H 9.76372439 8.36236212 -10.12926425 H 9.81012579 10.05678030 -8.45365966 C 10.71512842 9.74011419 -11.50203462 C 10.75265887 11.39350246 -9.85826138 H 10.96685591 9.15701794 -12.38687925 O 11.16157964 12.41447144 -9.29002713 C 11.34536845 10.86856871 -11.10442216 O 12.38851044 11.52106440 -11.68187334 H 12.56169468 12.29995425 -11.10249346 46 Lattice="42.6400254 0.0 0.0 0.0 42.6400254 0.0 0.0 0.0 42.6400254" Properties=species:S:1:pos:R:3 dft_energy_ryd=-992.35883623 molecule_idx=2780 crystal_idx=2418 pbc="F F F" O 17.46224496 22.58163406 20.68329770 O 18.29639138 24.62503280 20.73161387 N 18.31754904 17.48208630 16.99899638 N 18.37398702 23.40129824 20.72361413 O 18.91833457 19.24676307 19.86960906 H 18.88939974 20.99323730 21.23875901 N 19.28617992 17.58026633 17.60624271 N 19.74020061 22.84755893 20.66098594 C 19.88031594 21.45637856 21.16670302 H 19.99657302 21.18446510 23.37845075 C 20.08518100 19.54719854 19.63656161 H 20.40246210 19.18072551 24.12816058 N 20.35058375 17.48951196 18.24367333 H 20.46549894 24.71216285 21.36996315 C 20.60579507 21.58550705 22.56688139 N 20.68140333 20.65746665 20.26023345 N 20.69956072 23.05317999 22.68549857 C 20.74540832 23.65755141 21.34238712 C 20.96908544 18.74332239 18.66970446 H 21.16326121 20.44631171 25.12560840 O 21.20550248 24.00590336 18.13385133 H 21.23048742 19.39638873 17.81798498 C 21.36052850 19.53167507 24.53778696 O 21.25651708 21.86454074 17.54616865 N 21.41292866 23.62769226 23.74635234 O 21.52289962 22.92921667 24.76280961 N 21.46394056 22.81297970 18.31550840 O 21.81674449 24.78119997 23.57077226 N 21.85663545 18.43652959 25.36965385 H 21.90335205 18.45122627 19.16784443 N 21.89788898 20.92298339 22.53335428 C 22.04132044 21.12518684 20.05708339 N 22.11722168 22.49515121 19.51393570 C 22.15793138 23.46631871 20.62124535 C 22.31531654 19.88898006 23.38644409 H 22.55919330 24.42656314 20.29260474 H 22.58675418 20.43644732 19.40977056 C 22.76952853 21.32742736 21.44829297 N 22.94839658 18.62729595 25.93471491 N 23.06522998 22.77963912 21.53167106 O 23.39037028 19.32230570 23.21246521 H 23.69952533 20.75400361 21.53114061 N 23.92843132 18.64905434 26.53108726 N 24.47769571 23.15527673 21.41542682 O 24.69769482 24.29911898 21.02781633 O 25.28381676 22.31050461 21.79253732 46 Lattice="42.6400254 0.0 0.0 0.0 42.6400254 0.0 0.0 0.0 42.6400254" Properties=species:S:1:pos:R:3 dft_energy_ryd=-992.35883623 molecule_idx=2781 crystal_idx=2418 pbc="F F F" O 17.46224496 20.03989934 20.68329770 O 18.29639138 17.99650060 20.73161387 N 18.31754904 25.13944710 16.99899638 N 18.37398702 19.22023516 20.72361413 O 18.91833457 23.37477033 19.86960906 H 18.88939974 21.62829610 21.23875901 N 19.28617992 25.04126707 17.60624271 N 19.74020061 19.77397447 20.66098594 C 19.88031594 21.16515484 21.16670302 H 19.99657302 21.43706830 23.37845075 C 20.08518100 23.07433486 19.63656161 H 20.40246210 23.44080789 24.12816058 N 20.35058375 25.13202144 18.24367333 H 20.46549894 17.90937055 21.36996315 C 20.60579507 21.03602635 22.56688139 N 20.68140333 21.96406675 20.26023345 N 20.69956072 19.56835341 22.68549857 C 20.74540832 18.96398199 21.34238712 C 20.96908544 23.87821101 18.66970446 H 21.16326121 22.17522169 25.12560840 O 21.20550248 18.61563004 18.13385133 H 21.23048742 23.22514467 17.81798498 C 21.36052850 23.08985833 24.53778696 O 21.25651708 20.75699266 17.54616865 N 21.41292866 18.99384114 23.74635234 O 21.52289962 19.69231673 24.76280961 N 21.46394056 19.80855370 18.31550840 O 21.81674449 17.84033343 23.57077226 N 21.85663545 24.18500381 25.36965385 H 21.90335205 24.17030713 19.16784443 N 21.89788898 21.69855001 22.53335428 C 22.04132044 21.49634656 20.05708339 N 22.11722168 20.12638219 19.51393570 C 22.15793138 19.15521469 20.62124535 C 22.31531654 22.73255334 23.38644409 H 22.55919330 18.19497026 20.29260474 H 22.58675418 22.18508608 19.40977056 C 22.76952853 21.29410604 21.44829297 N 22.94839658 23.99423745 25.93471491 N 23.06522998 19.84189428 21.53167106 O 23.39037028 23.29922770 23.21246521 H 23.69952533 21.86752979 21.53114061 N 23.92843132 23.97247906 26.53108726 N 24.47769571 19.46625667 21.41542682 O 24.69769482 18.32241442 21.02781633 O 25.28381676 20.31102879 21.79253732 16 Lattice="25.04153232 0.0 0.0 0.0 25.04153232 0.0 0.0 0.0 25.04153232" Properties=species:S:1:pos:R:3 dft_energy_ryd=-130.86742262 molecule_idx=2782 crystal_idx=2419 pbc="F F F" H 9.74851225 12.87305514 -13.29663200 H 10.60366624 12.29106071 -11.03001702 C 10.82088721 12.77091928 -13.12901680 C 11.29949170 12.44790220 -11.85475149 H 11.33690066 13.20986881 -15.19050070 C 11.70603679 12.95927419 -14.19327678 H 12.40458552 11.94131921 -9.51386319 C 12.67881168 12.31690301 -11.62686707 C 13.08335346 12.82389651 -13.96847829 C 13.20846217 11.95124218 -10.26102670 C 13.56833109 12.51369171 -12.69314907 H 13.53286360 13.18102023 -15.81028657 H 13.66857581 10.95139744 -10.27514123 H 13.98099127 12.65977338 -9.92746383 O 14.01177532 12.98482545 -14.98324361 H 14.64502167 12.42211700 -12.54455194 8 Lattice="19.94597136 0.0 0.0 0.0 19.94597136 0.0 0.0 0.0 19.94597136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-114.2665721 molecule_idx=2783 crystal_idx=2419 pbc="F F F" O 8.25233848 9.97307573 -10.28396437 C 9.46820925 9.96953429 -10.06036894 H 9.66290574 7.95579594 -9.98009582 H 9.68953792 11.98243702 -10.06400008 N 10.22668368 8.80078415 -10.02336476 N 10.19671222 11.13473208 -9.82392272 H 11.06558383 8.79014937 -9.44936122 H 11.18461344 11.14007598 -10.06150669 16 Lattice="31.2878916 0.0 0.0 0.0 31.2878916 0.0 0.0 0.0 31.2878916" Properties=species:S:1:pos:R:3 dft_energy_ryd=-305.97752606 molecule_idx=2784 crystal_idx=2420 pbc="F F F" H 11.86111105 13.59711804 -15.02919986 O 12.39492064 13.87068924 -15.79678228 H 13.31835791 14.46610617 -17.81863902 N 13.51418167 14.49355758 -15.17341536 N 14.21574612 14.75680321 -17.44860794 C 14.34263668 14.90906787 -16.09622864 H 14.86173990 15.26826495 -18.04157657 H 15.31166763 15.53229660 -13.50485337 C 15.55105535 15.58483623 -15.62272485 N 15.85801402 15.79958488 -14.31907565 N 16.51308809 16.08853347 -16.40680386 N 17.04333936 16.45594339 -14.20266680 C 17.39190437 16.59954748 -15.49401775 N 18.57270280 17.21753512 -15.92577479 N 19.35611738 17.61412570 -15.04400898 N 20.17537925 18.02795234 -14.35758651 58 Lattice="45.918631080000004 0.0 0.0 0.0 45.918631080000004 0.0 0.0 0.0 45.918631080000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-625.20791576 molecule_idx=2785 crystal_idx=2421 pbc="F F F" H 14.68007001 26.15075816 16.98881077 H 15.21392578 23.89150273 16.14228880 C 15.50082991 25.59658509 17.44403335 C 15.80592073 24.30726082 16.95784921 H 16.00143791 27.17457690 18.85875478 C 16.22857718 26.17673413 18.48454847 C 16.85331175 23.54831478 17.49142860 H 17.10070987 22.55514942 17.12649210 C 17.27998011 25.43158598 19.04017136 C 17.57372905 24.13678597 18.53108771 N 18.14649480 25.76921707 20.07682568 N 18.66168760 23.69272578 19.29348456 C 18.95247307 24.72649828 20.20899916 O 19.05192900 21.62351935 18.35010115 C 19.36643022 22.47485329 19.18969848 H 19.77073515 26.46185790 22.09354772 C 20.03346957 24.55573959 21.14921122 C 20.35383952 25.54168612 22.08317267 C 20.47881522 22.33273480 20.15702796 C 20.78938958 23.34549521 21.11034973 H 20.98793863 20.40894933 19.37875888 C 21.23918173 21.16665273 20.12085740 C 21.40289174 25.34898997 22.98160605 H 21.61612871 26.14799208 23.68841437 C 21.87098399 23.15083440 22.03343831 C 22.17494571 24.17456589 22.98944561 C 22.29649635 20.97667872 21.01047448 C 22.63438653 21.93727821 21.97798968 H 22.86215109 20.05072332 20.93744213 H 23.04672219 25.85895307 24.97521141 C 23.27546318 23.97305029 23.93374096 C 23.61267035 24.93320999 24.90197100 C 23.73539181 21.73609672 22.92183327 C 24.03923374 22.75972894 23.87792735 H 24.29494258 19.76307249 22.22228555 C 24.50819083 20.56212612 22.92902730 C 24.66965802 24.74299793 25.79194840 H 24.92016278 25.50036559 26.53467554 C 25.12123136 22.56529706 24.80071881 C 25.43096613 23.57756302 25.75488036 C 25.55813753 20.36998339 23.82656317 C 25.87826302 21.35575231 24.76071970 H 26.14187837 19.45021582 23.81553315 C 26.54375991 23.43565571 26.72164708 O 26.85758139 24.28675963 27.56218263 C 26.95943786 21.18524480 25.70074944 N 27.24984162 22.21869575 26.61676982 N 27.76554549 20.14257180 25.83261809 C 28.33779443 21.77448942 27.37904363 C 28.63165824 20.47994895 26.86958477 H 28.81117657 23.35587097 28.78396608 C 29.05836007 22.36280924 28.41888589 C 29.68268411 19.73422368 27.42520770 H 29.90961356 18.73645588 27.05093717 C 30.10552476 21.60333312 28.95234393 C 30.41016529 20.31400108 28.46609803 H 30.69756126 22.01883401 29.76801621 H 31.23052083 19.75944466 28.92160071 10 Lattice="18.83221704 0.0 0.0 0.0 18.83221704 0.0 0.0 0.0 18.83221704" Properties=species:S:1:pos:R:3 dft_energy_ryd=-109.93939608 molecule_idx=2786 crystal_idx=2422 pbc="F F F" O 8.06655533 10.03176265 -8.28192906 H 8.31231115 11.69173961 -10.15643280 C 8.87532650 9.94763640 -9.21786883 N 8.97282829 10.92145839 -10.18621487 H 9.03214948 7.72923106 -7.77252348 H 9.55659477 10.80351305 -11.00653333 C 9.77981232 7.75156518 -8.56801499 C 9.82955556 8.80594134 -9.38855540 H 10.46500002 6.91096764 -8.67159888 H 10.56047739 8.85679547 -10.20093917 22 Lattice="28.825629839999998 0.0 0.0 0.0 28.825629839999998 0.0 0.0 0.0 28.825629839999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-323.65110495 molecule_idx=2787 crystal_idx=2423 pbc="F F F" H 13.01547752 13.62490918 -11.46501995 N 13.36534742 12.54491238 -15.64078863 N 13.82730202 13.16955376 -11.87432716 N 13.58553072 11.59802708 -16.59955580 N 14.26827082 11.97252465 -11.40568623 H 14.33146884 15.98313672 -16.90305255 C 14.26123609 13.50977147 -15.86152865 C 14.38452610 15.99001146 -15.81394335 H 14.40058379 18.14252688 -15.67081539 C 14.38603309 14.76926291 -15.12181143 C 14.40076704 17.20260727 -15.12003032 C 14.40277920 17.20676961 -13.72159159 C 14.42937903 14.77345136 -13.70920164 H 14.40134979 18.14909400 -13.17476218 C 14.42414015 15.99756590 -13.02297705 C 14.56303737 13.52225865 -12.95762946 H 14.47864421 15.99487973 -11.93401208 N 14.56987437 11.93610589 -17.38654148 N 15.25767964 11.63147531 -12.18493557 N 14.99910833 13.14569628 -16.93978996 N 15.46955024 12.56367934 -13.16019490 H 15.80599683 13.59986277 -17.35988733 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2788 crystal_idx=2423 pbc="F F F" H 4.78294857 5.74588970 -4.83093123 O 5.03134566 4.82298834 -4.64574255 H 5.18570578 4.43112198 -5.52332622 23 Lattice="33.05129184 0.0 0.0 0.0 33.05129184 0.0 0.0 0.0 33.05129184" Properties=species:S:1:pos:R:3 dft_energy_ryd=-315.57834154 molecule_idx=2789 crystal_idx=2424 pbc="F F F" H 12.69634238 14.75946996 -14.46717262 S 13.64626915 16.71654275 -12.66611704 N 13.65547464 14.97187153 -14.71096040 H 14.07547961 14.62552159 -15.57055137 C 14.28194246 15.94639023 -14.00540600 N 15.54395196 16.28505769 -14.46430985 H 15.74485013 18.68739789 -19.55502678 H 16.00435746 17.03373032 -13.94175531 N 16.06779687 15.71180907 -15.58090059 C 16.69892659 18.15662520 -19.62966815 H 16.77641202 17.61442157 -20.58090839 O 16.70348449 17.21111210 -18.52160064 H 17.01220424 14.65870214 -17.59165349 C 17.23817418 16.07814962 -16.00536112 H 17.54629240 18.84837010 -19.53854733 C 17.71945094 15.44417832 -17.28692801 C 17.83335826 16.44620462 -18.43529486 H 17.93940277 17.31330779 -14.33050764 C 18.13924589 17.11956698 -15.39263192 H 18.03881331 18.07213362 -15.93941090 H 18.71663680 14.99770650 -17.16591906 O 18.78945740 16.55329538 -19.19181142 H 19.18887297 16.80563193 -15.48475398 32 Lattice="29.99590272 0.0 0.0 0.0 29.99590272 0.0 0.0 0.0 29.99590272" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.77577487 molecule_idx=2790 crystal_idx=2425 pbc="F F F" H 12.16052063 14.56135967 -15.21155138 H 12.49541757 16.89982661 -14.76265823 H 12.59435386 14.20401345 -13.53372145 C 12.92148183 14.73588670 -14.43657636 H 12.99645535 16.50641400 -13.10720126 C 13.15864406 16.25937465 -14.16424685 H 13.55216960 14.48465985 -16.93570164 H 13.73634619 12.17088730 -15.37073010 H 13.80030322 16.91102941 -16.52820434 H 14.07477034 14.91286550 -12.18389640 C 14.31719939 14.20493009 -14.89436798 H 14.37377758 12.38572909 -13.72232874 C 14.42285256 14.76795161 -16.32565485 C 14.49115609 12.70099889 -14.77019047 C 14.62935528 16.31066631 -16.12238250 C 14.64365635 16.44597105 -14.56953876 H 15.10834142 17.37417360 -14.21495467 C 15.11409422 14.90083608 -12.53080343 C 15.28296543 15.11870295 -14.04968015 H 15.48328081 12.38781375 -15.12503937 H 15.55239116 13.93189742 -12.24720436 O 15.61017238 14.35370196 -17.08491028 H 15.66457914 15.68225203 -11.98601885 N 15.85857289 16.64103922 -16.85730581 C 16.28590578 15.53051784 -17.35193853 C 16.79151010 14.93474108 -14.31092407 H 17.05086393 13.86664318 -14.25828020 H 17.13577086 15.33595191 -15.26488650 H 17.36019235 15.44825819 -13.52049958 N 17.38673673 15.35898459 -18.15632573 H 17.79775696 14.43058470 -18.14832228 H 18.04158255 16.13451399 -18.14713145 23 Lattice="35.0375382 0.0 0.0 0.0 35.0375382 0.0 0.0 0.0 35.0375382" Properties=species:S:1:pos:R:3 dft_energy_ryd=-277.81069606 molecule_idx=2791 crystal_idx=2426 pbc="F F F" H 15.11707331 18.98333834 -13.87953036 H 15.85814100 17.34135119 -13.74139019 C 16.04542826 18.39913308 -13.95847628 C 16.62554425 18.56077873 -15.32398655 O 16.66271383 20.92749261 -15.06687230 H 16.73159562 18.82889471 -13.21319043 N 16.82142332 17.48021209 -16.04172756 C 16.94350267 19.95946804 -15.79034528 H 17.07651164 14.85374882 -17.42122809 N 17.37238755 17.71421450 -17.26511453 C 17.55386665 15.37420159 -18.24964216 N 17.55575752 20.09961192 -17.03912376 C 17.71553139 16.75549869 -18.22328254 C 17.73524513 18.98341501 -17.69670771 H 17.92808687 13.62179147 -19.44603177 C 18.03164851 14.70427770 -19.38336670 N 18.31317249 18.81805738 -18.93913063 C 18.32059576 17.46388646 -19.28662793 C 18.64363439 15.39978815 -20.44075373 H 18.69789449 19.59170896 -19.46989580 C 18.79550958 16.79365759 -20.41239978 H 19.01231688 14.84427468 -21.30250318 H 19.26880455 17.32758386 -21.23505823 12 Lattice="20.7718938 0.0 0.0 0.0 20.7718938 0.0 0.0 0.0 20.7718938" Properties=species:S:1:pos:R:3 dft_energy_ryd=-112.25334327 molecule_idx=2792 crystal_idx=2427 pbc="F F F" H 8.89360756 9.35932335 -9.61120043 O 9.90975576 9.97977410 -12.57507409 H 9.92310201 8.47164986 -10.75877000 C 9.92830181 9.23148588 -9.96925903 H 10.04917720 10.40882275 -13.43872182 H 10.23711064 11.72685108 -8.68519086 N 10.47525075 10.94771162 -11.68989158 C 10.45959787 10.54956201 -10.46194978 H 10.53037228 8.88593358 -9.11707062 C 11.00545989 11.51388352 -9.44606314 H 11.31764859 12.45321398 -9.91946621 H 11.86414977 11.06532244 -8.92087648 22 Lattice="39.45402972 0.0 0.0 0.0 39.45402972 0.0 0.0 0.0 39.45402972" Properties=species:S:1:pos:R:3 dft_energy_ryd=-384.21991803 molecule_idx=2793 crystal_idx=2428 pbc="F F F" H 17.64958187 20.80745292 17.41703700 O 18.13740238 19.16065578 19.13441608 O 18.35114093 21.19942355 14.90926500 H 18.51084489 22.34788331 17.21190421 C 18.64225977 21.25650621 17.26153390 H 18.73273330 20.86442232 14.06948462 H 19.03206505 18.15851799 20.95048945 C 19.17932066 20.77315706 15.91708172 C 19.17411734 19.84330823 19.18925434 O 19.25417677 19.32916731 23.70760372 N 19.48296467 20.88111868 18.37102799 N 19.96086319 18.56271439 21.07283479 O 20.18994240 20.11450321 15.73619549 C 20.26979220 19.60058006 20.25458095 C 20.26422625 18.67088841 23.52684196 H 20.41178176 21.28533596 18.49336513 H 20.71110591 18.57943027 25.37436485 C 20.80160266 18.18733442 22.18229808 H 20.93300491 17.09596523 22.23194079 O 21.09272900 18.24440877 24.53457284 O 21.30639832 20.28314572 20.30941784 H 21.79426321 18.63639766 22.02680676 44 Lattice="43.8889374 0.0 0.0 0.0 43.8889374 0.0 0.0 0.0 43.8889374" Properties=species:S:1:pos:R:3 dft_energy_ryd=-358.16130377 molecule_idx=2794 crystal_idx=2429 pbc="F F F" H 16.88103871 20.38609972 -24.62004651 H 17.30339446 22.68404738 -23.86964826 C 17.60588944 20.55379515 -23.82240830 C 17.82416562 21.86187374 -23.37798562 H 18.23699892 18.47071896 -23.81627087 C 18.35277943 19.44644459 -23.34163621 H 18.62312141 24.67512383 -23.66118840 C 18.75492733 22.12508717 -22.34424957 C 19.26171249 19.66333271 -22.31468240 C 19.34505427 20.96154712 -21.76701563 C 19.39484888 23.42190821 -22.03767497 C 19.40455289 24.57134433 -22.90690860 H 20.03830014 17.97006484 -21.11932613 C 20.39164177 23.42202192 -21.04941754 C 20.40298621 21.00154422 -20.81583940 C 20.40616289 18.80910346 -21.73346089 H 20.45983506 26.26607698 -23.68256863 C 20.46158972 25.47762377 -22.92796678 C 20.84206305 22.23387939 -20.37820801 H 21.00892005 18.36770904 -22.54338945 C 21.21477548 19.81832592 -20.90044180 C 21.51228313 24.31270475 -21.11176143 C 21.62678632 25.29318482 -22.10313597 C 22.21486963 22.37703697 -20.07957160 C 22.57226610 19.95819859 -20.59450843 C 22.65923604 23.65659024 -20.55809244 C 22.96723723 25.74080602 -22.37955432 C 23.02751982 21.27477016 -20.23842355 H 23.12486580 26.54629585 -23.09904344 H 23.73517746 18.57272681 -21.86602384 C 23.83752130 19.15459476 -20.93691392 C 23.95226890 23.89321163 -21.05028442 H 24.07736973 18.43436544 -20.13565482 C 24.07701020 25.06030866 -21.88637335 C 24.36766094 21.48073501 -20.67241816 C 24.89956087 22.75859439 -21.01934136 C 24.92030380 20.24449777 -21.07116217 H 25.06455566 25.35467347 -22.24478157 C 26.18807088 20.24928818 -21.63666503 C 26.19612021 22.72178607 -21.58650073 H 26.67878538 19.33346787 -21.97058865 H 26.69313395 23.64771166 -21.87757335 C 26.82774206 21.50017896 -21.83998498 H 27.82818033 21.50988339 -22.27459232 35 Lattice="43.70975028 0.0 0.0 0.0 43.70975028 0.0 0.0 0.0 43.70975028" Properties=species:S:1:pos:R:3 dft_energy_ryd=-420.44648394 molecule_idx=2795 crystal_idx=2430 pbc="F F F" H 17.06798672 19.36770337 25.22390554 H 17.60332835 21.04152231 25.12381905 N 17.76981152 20.05381581 24.97221257 C 18.81382749 19.66403829 24.19222689 N 18.95321001 18.35013345 23.89536867 C 19.76069985 20.58487981 23.69170622 N 19.88280961 21.96308613 23.80185711 C 20.00346990 17.97666223 23.13117916 H 20.06915806 16.90560687 22.92231534 C 20.79296375 20.04083586 22.91150839 N 20.97148830 18.74422052 22.59209908 C 20.97298524 22.24439588 23.09862490 H 21.28976962 20.98347522 19.96320215 H 21.38828996 23.23815830 22.95106906 N 21.57561626 21.12234755 22.54226231 H 21.58042257 23.39125905 20.19494526 H 22.40017849 26.01566337 22.11281747 C 22.31343143 21.31784662 20.16513219 O 22.45269566 25.04583311 22.04515265 C 22.50175374 22.83541109 19.95710336 C 22.72517550 21.04009015 21.63096634 N 22.85610541 23.06413341 18.52448886 H 22.98252159 20.77985585 19.48090077 N 22.98181343 24.23755918 18.15780805 H 23.11460273 20.01887260 21.74442013 N 23.13410996 25.27655233 17.68096203 C 23.59166630 23.25597259 20.94501576 C 23.68151041 24.69981950 21.35861633 H 23.81772535 25.35005588 20.47840250 C 23.74251645 22.12403046 21.95584284 H 23.94324697 22.34515190 23.00456257 H 24.55040720 24.83750130 22.02630243 C 24.82811973 22.38356917 20.93583097 H 24.95704587 21.69217560 20.10250754 H 25.75097058 22.82919907 21.30629962 26 Lattice="30.85622316 0.0 0.0 0.0 30.85622316 0.0 0.0 0.0 30.85622316" Properties=species:S:1:pos:R:3 dft_energy_ryd=-380.86519998 molecule_idx=2796 crystal_idx=2431 pbc="F F F" S 13.03266765 15.92751912 -14.50864372 H 12.84481987 16.39444979 -12.20440342 H 13.81793277 14.28838704 -16.04630087 C 13.69113542 16.02454848 -12.80439776 H 13.92257540 15.00244188 -12.47036267 C 14.31469701 14.90144983 -15.28341450 H 14.65816134 17.97058769 -12.91887354 H 14.71275725 14.24592327 -14.48749871 H 15.43686162 13.59653869 -18.74439262 H 15.18205879 17.56854739 -15.12981892 C 14.89609599 16.94577348 -12.59746379 O 15.04360438 13.33990437 -17.88969252 N 15.40576231 15.64994835 -15.94982543 H 15.14953475 16.97766941 -11.52645531 H 15.67175683 12.81781142 -16.02626190 C 15.93994074 16.77594647 -15.17565249 H 15.52402020 16.40124356 -17.67544259 C 16.07420928 13.36409742 -16.88864234 C 16.49990140 14.78498171 -16.46189483 S 16.44375801 16.43990152 -13.42951266 H 16.82753406 17.16093526 -15.69584817 O 16.31641351 16.37187784 -18.29217446 H 16.98556013 12.85170960 -17.23449401 H 17.29856747 14.65084312 -15.70934490 C 17.12755369 15.45151110 -17.70788319 O 18.20983731 15.12316939 -18.16902172 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2797 crystal_idx=2432 pbc="F F F" O 4.70990223 5.17049191 -4.78883701 H 4.94467371 5.33385027 -5.71939559 H 5.34542407 4.49565784 -4.49176741 52 Lattice="47.04265188 0.0 0.0 0.0 47.04265188 0.0 0.0 0.0 47.04265188" Properties=species:S:1:pos:R:3 dft_energy_ryd=-672.46374873 molecule_idx=2798 crystal_idx=2432 pbc="F F F" H 19.75428868 23.31417799 27.79934892 O 20.45495890 22.95061780 28.37066565 H 20.53026350 22.70229054 25.30199331 H 20.95556457 24.40945417 20.82709599 H 21.05573229 24.40346269 25.28179266 O 21.09101143 24.15069063 22.59144614 O 21.21013633 24.49079364 19.87343819 C 21.40104345 23.36277725 25.39196404 H 21.55864713 24.70343840 28.03614285 C 21.69447248 23.60388406 28.02645962 C 22.19762546 23.68897466 22.92518115 C 22.22705848 23.15457623 26.66689401 H 22.21009844 23.83332970 17.54717244 H 22.17592212 22.63168169 19.72306138 C 22.39410732 23.71839026 19.68950512 C 22.45320538 23.08811275 24.31267217 S 22.46021109 21.21299799 23.88029894 H 22.43637580 22.07403082 26.74969022 H 22.41548822 23.53420411 30.06911613 C 22.73656517 23.19766855 29.07371476 H 22.76406745 22.09618529 29.09414478 C 22.95326340 24.11246970 18.30612778 H 23.01473139 25.21276288 18.29938765 N 23.30989635 23.60385366 22.13387773 H 23.44682381 24.95727986 26.42615973 C 23.49982336 24.01431693 20.71432086 C 23.55598878 23.86060201 26.34443522 N 23.70898435 23.51860987 24.90145741 H 23.68173922 25.10420830 20.69699391 C 24.12678919 23.76681299 28.74848910 H 24.11264145 24.86577408 28.83018399 H 24.24891552 22.41768456 17.82678230 C 24.32356996 23.51002398 17.95142770 S 24.35436970 21.15662072 23.02516909 H 24.49786462 22.18896923 20.17938341 C 24.52380934 23.04254687 22.69932725 C 24.65111132 23.43735252 27.33581763 H 24.67702661 23.92417722 16.99706345 H 24.80899592 22.34458114 27.23105527 C 24.78066768 23.24125553 20.35375478 C 24.82331711 23.55858372 24.11116928 H 24.86363143 23.40502114 29.47832724 C 25.36540558 23.76762892 19.04512909 H 25.56216251 24.85407311 19.13345219 C 25.60528564 23.28532106 21.64334796 O 25.87299530 24.15642692 27.18550102 O 25.95988732 23.92703866 24.45962913 H 26.05202642 24.27543940 21.82681196 H 26.11782473 24.11291918 26.22695490 H 26.40558498 22.53648713 21.68902232 O 26.57605894 23.07677528 18.67066602 H 27.29339812 23.39407767 19.24840974 18 Lattice="27.03862728 0.0 0.0 0.0 27.03862728 0.0 0.0 0.0 27.03862728" Properties=species:S:1:pos:R:3 dft_energy_ryd=-217.50238309 molecule_idx=2799 crystal_idx=2433 pbc="F F F" H 11.34847223 11.73054578 -14.28082103 H 12.14625779 13.38991488 -16.03641258 H 12.28484770 11.52242563 -12.75398632 C 12.35480021 11.68822998 -13.83236326 H 12.85471333 10.82573530 -14.30460012 C 13.17107684 13.23185392 -15.65938848 C 13.10295572 12.93669650 -14.19130350 O 13.33662158 12.56361136 -11.09104902 H 13.55212021 12.34380637 -16.18969023 H 13.77941294 14.10968382 -15.89410986 C 13.67689092 13.74470354 -13.25352901 C 13.70473145 13.52216874 -11.77997356 N 14.31749749 14.66120497 -11.22383489 C 14.40351073 15.02120688 -13.50596815 H 14.93208457 14.47376898 -10.42954242 O 14.54744447 15.68732987 -14.53761598 N 14.91979695 15.43244860 -12.26166201 H 14.89334875 16.44124884 -12.10073349 15 Lattice="26.18952588 0.0 0.0 0.0 26.18952588 0.0 0.0 0.0 26.18952588" Properties=species:S:1:pos:R:3 dft_energy_ryd=-285.49847219 molecule_idx=2800 crystal_idx=2434 pbc="F F F" H 10.76400647 14.17060116 -13.04435430 H 11.04040674 13.92902842 -11.27700918 H 10.91472807 15.60521190 -11.95529338 C 11.23464725 14.57187460 -12.14089519 N 12.44327128 12.12932205 -13.18263752 N 12.74276790 10.94423510 -13.74521309 S 13.00226139 14.68117117 -12.40607590 O 13.25683807 15.65485374 -13.45972040 C 13.42036920 13.04422230 -13.11560513 O 13.68141450 14.77643118 -11.12098593 C 13.99216926 10.76569359 -14.20405807 H 14.19169007 9.80156932 -14.67355268 N 14.69697462 12.93287523 -13.51696420 C 14.98041758 11.75572448 -14.08122614 H 16.00107115 11.60021928 -14.43944241 20 Lattice="25.225958520000002 0.0 0.0 0.0 25.225958520000002 0.0 0.0 0.0 25.225958520000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-253.29957806 molecule_idx=2801 crystal_idx=2435 pbc="F F F" H 11.04785370 13.41927376 -14.14615679 H 11.07027279 11.47999810 -12.45163029 H 11.39649116 11.96739774 -15.14799205 N 11.14148839 13.49800989 -11.21452546 C 11.79832839 12.92123167 -14.78101013 O 11.26269499 14.51868419 -10.52762425 H 12.05339127 13.58267821 -15.61799458 C 12.09167957 11.47891116 -12.04540147 H 12.22478619 10.56549268 -11.44245535 N 12.19847947 12.65039839 -11.19304110 N 13.02317675 12.65553262 -14.02832822 H 13.00750915 10.57029325 -13.78349787 C 13.13662543 11.48286447 -13.17839391 H 13.16513458 13.58461891 -9.60539740 O 13.94532474 14.53193132 -14.68877124 C 13.42216281 12.92128862 -10.44030308 N 14.07410546 13.51033686 -14.00441540 H 13.82608291 11.96955945 -10.07005256 H 14.15810020 11.48802531 -12.77237873 H 14.17189714 13.41905839 -11.07621511 40 Lattice="41.787166680000006 0.0 0.0 0.0 41.787166680000006 0.0 0.0 0.0 41.787166680000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-413.15459936 molecule_idx=2802 crystal_idx=2436 pbc="F F F" H 16.90881879 19.38600255 -21.93361884 H 16.97277210 20.50840480 -19.40879102 C 17.89770605 19.08656703 -21.60069737 H 17.91868592 19.48116713 -18.31040240 C 17.98943293 20.14306947 -19.18911492 C 18.45715687 19.37735615 -20.38757224 H 18.78146930 17.94395089 -23.34567525 C 18.87659885 18.33733717 -22.33873561 C 18.89286644 21.27642111 -18.81597807 O 19.10029633 22.25079724 -19.77655406 H 19.58012933 24.89003381 -20.45514518 C 19.62852451 21.56482052 -17.70041371 H 19.67471287 20.96373101 -16.79859665 O 19.73368844 18.84678162 -20.32215027 H 19.93026493 24.33645804 -23.13534516 C 19.97315131 18.21775547 -21.53097361 C 19.99395919 23.16246434 -19.24134223 C 20.33724240 22.78369395 -17.97436157 C 20.43644896 24.27230366 -20.14187392 C 20.79144263 23.83111831 -22.71124519 H 21.02934343 23.30570073 -17.32175651 C 21.10498288 23.77022126 -21.38259276 H 21.11536400 24.91842426 -19.56291296 C 21.31537739 17.57778834 -21.70016518 H 21.35219601 17.16351350 -22.72123974 H 21.43450077 16.73542233 -20.99888747 C 21.79494479 23.07665196 -23.40878948 H 21.86261835 22.89049037 -24.47560373 O 22.25354400 23.01793009 -21.20641694 C 22.46027752 18.51092840 -21.46307461 O 22.50444543 19.65401608 -22.24130810 C 22.65701555 22.59901429 -22.46221757 C 23.51023252 18.50704098 -20.58776484 C 23.60886426 20.37983352 -21.83016712 H 23.71963574 17.73760000 -19.85138726 C 23.84091763 21.68717960 -22.52114108 H 24.07253107 21.52089849 -23.58522247 C 24.25361902 19.71318124 -20.82621996 H 24.72531563 22.15663533 -22.06213570 H 25.14475346 20.05314262 -20.30825661 10 Lattice="18.9165186 0.0 0.0 0.0 18.9165186 0.0 0.0 0.0 18.9165186" Properties=species:S:1:pos:R:3 dft_energy_ryd=-52.5392626 molecule_idx=2803 crystal_idx=2437 pbc="F F F" H 7.57010935 9.22965695 -10.99195234 C 8.51481051 9.75277149 -10.82642604 H 8.80804897 9.03955388 -7.63098520 H 8.82990567 10.48047865 -11.57795321 C 9.25457389 9.51563454 -9.75093351 C 9.43263218 8.77718160 -8.48923591 H 9.71858771 7.72312963 -8.53475306 C 10.46982496 9.82138435 -8.97749891 H 10.52866950 10.77238931 -8.44128981 H 11.43139505 9.44637740 -9.33752980 13 Lattice="23.414877360000002 0.0 0.0 0.0 23.414877360000002 0.0 0.0 0.0 23.414877360000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-201.29728204 molecule_idx=2804 crystal_idx=2438 pbc="F F F" O 9.63299797 10.79943253 -9.44814043 H 10.32456249 9.21142374 -10.55859322 C 10.31433117 10.30667195 -10.34648485 H 10.64070843 13.02711463 -10.37855021 C 11.18906235 11.11044294 -11.22907917 C 11.26549149 12.53949004 -11.12828855 N 11.90279370 10.41377267 -12.10851560 C 12.09868642 13.23523866 -11.95365603 H 12.19058906 14.32033544 -11.92192303 N 12.71017184 11.11539690 -12.89422528 C 12.91951591 12.52984947 -12.92706371 H 13.26379233 10.57035720 -13.55940142 O 13.73104492 13.00422196 -13.72982657 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2805 crystal_idx=2438 pbc="F F F" H 4.48427591 4.66403076 -4.49680983 O 5.26197582 4.71239393 -5.08040794 H 5.25374827 5.62357532 -5.42278224 32 Lattice="44.70755688 0.0 0.0 0.0 44.70755688 0.0 0.0 0.0 44.70755688" Properties=species:S:1:pos:R:3 dft_energy_ryd=-411.89323694 molecule_idx=2806 crystal_idx=2439 pbc="F F F" H 16.52581259 24.12641825 -20.50355099 H 16.56729888 24.02820877 -22.29661769 C 17.04421801 24.46559663 -21.41165291 H 16.96997198 25.56283793 -21.45515304 N 18.43465318 24.03707115 -21.38967912 S 18.88986340 25.15122603 -18.97720239 H 18.83100483 23.52328908 -22.17559769 C 19.27651373 24.31271405 -20.36972200 N 20.57226985 23.82615473 -20.54036346 H 20.59003288 22.31818547 -23.84873403 H 21.33377083 20.75116977 -24.26348284 N 20.93343960 23.15886957 -21.65629259 H 21.21209589 24.02074249 -19.76555257 C 21.53501398 21.81963366 -24.07838249 H 21.93969085 22.24638122 -25.01092104 C 22.16174483 22.69494545 -21.73017197 C 22.52533559 21.99030630 -22.95611608 H 22.74926214 22.44365060 -19.67542673 C 23.15313730 22.86815896 -20.60932810 H 23.47654564 20.66870475 -24.92278569 N 23.75372103 21.52621395 -23.02981772 H 23.35475608 23.93704745 -20.42733220 H 24.09771235 22.36870137 -20.83879692 N 24.11539675 20.86103456 -24.14679892 C 25.41180033 20.37664084 -24.31843050 H 25.85782297 21.16319087 -22.51142323 S 25.79910749 19.54205980 -25.71331746 N 26.25388371 20.65057970 -23.29848502 H 27.72099516 19.12661181 -23.23550079 C 27.64494531 20.22371350 -23.27826854 H 28.12250970 20.66155399 -22.39388967 H 28.16147965 20.56419388 -24.18701234 10 Lattice="17.104167359999998 0.0 0.0 0.0 17.104167359999998 0.0 0.0 0.0 17.104167359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-137.79830245 molecule_idx=2807 crystal_idx=2439 pbc="F F F" H 6.81213668 9.59153351 -7.39642908 H 6.83747442 7.99183389 -8.22460099 H 7.29327517 9.49717298 -9.12974763 C 7.30964255 8.98172691 -8.16014282 H 8.99110745 6.81418827 -9.03835740 S 9.05743199 8.80550544 -7.64935545 H 9.32699280 8.31778676 -9.99683108 C 9.54188956 7.76416627 -9.07297230 O 9.70555934 10.14821642 -7.84674450 H 10.61937996 7.58275946 -8.97970866 26 Lattice="35.874468 0.0 0.0 0.0 35.874468 0.0 0.0 0.0 35.874468" Properties=species:S:1:pos:R:3 dft_energy_ryd=-664.24985183 molecule_idx=2808 crystal_idx=2440 pbc="F F F" O 14.63360127 18.25883580 -18.43533727 O 14.85800533 20.45437432 -18.27346563 N 15.23821084 19.30964191 -18.32979574 H 16.36187490 17.37306715 -20.20114019 H 16.59059426 17.21010327 -17.72477955 O 16.72881315 19.23264534 -18.26045194 O 16.72558074 17.25292247 -13.43113163 C 17.25175366 17.87789754 -18.29521715 C 17.34900900 17.34394292 -19.72161377 N 17.49138782 17.99131731 -14.00867112 H 17.72029139 16.30949106 -19.70983261 O 17.70061462 16.94664479 -22.25880115 O 17.58854541 17.66555663 -15.44414316 O 18.28138473 18.20414545 -20.42574759 O 18.16900190 18.92333022 -13.61122610 H 18.14954437 19.56031092 -16.16012738 N 18.37844393 17.87859700 -21.86103305 C 18.52085306 18.52587028 -16.14824913 C 18.61812775 17.99195877 -17.57467562 O 19.14438765 18.61672289 -22.43860605 O 19.14108317 16.63723719 -17.60941608 H 19.27924356 18.65983393 -18.14510672 H 19.50800437 18.49685652 -15.66872359 N 20.63163833 16.56016117 -17.54005874 O 21.01182576 15.41552491 -17.59633227 O 21.23626109 17.61109211 -17.43439892 26 Lattice="40.51549908 0.0 0.0 0.0 40.51549908 0.0 0.0 0.0 40.51549908" Properties=species:S:1:pos:R:3 dft_energy_ryd=-451.75903564 molecule_idx=2809 crystal_idx=2441 pbc="F F F" H 14.59066669 18.79561877 -18.78769124 H 15.23820526 17.70114150 -20.03997369 C 15.43399626 18.14018293 -19.05405447 H 15.48233159 17.33296360 -18.30886827 C 16.71013888 18.90390329 -19.08483579 O 17.19055955 19.35040878 -17.87531300 H 17.47513844 19.12740314 -21.14318838 C 17.56024125 19.29747881 -20.07744238 S 18.11020076 22.69949986 -20.49378584 N 18.38509216 20.05340063 -18.07526523 C 18.57297280 20.00961754 -19.38242784 C 19.59699505 21.98072971 -20.46073305 N 19.73762389 20.63197230 -19.93304394 N 20.73036169 22.60676629 -20.92510699 C 20.88664108 19.82903857 -20.01164366 S 21.04232191 18.25740110 -19.56179012 C 21.84096558 21.90699710 -20.97119985 N 21.91661679 20.58616516 -20.56018111 C 23.15815994 22.23140553 -21.43976975 O 23.19012651 20.05691552 -20.75672387 H 23.46544772 23.18806056 -21.84323545 C 23.91661555 21.11114863 -21.29828414 C 25.33330859 20.78003390 -21.58968060 H 25.41157956 19.76369608 -21.99871145 H 25.74314510 21.49430170 -22.31298780 H 25.93693684 20.82013845 -20.67045170 16 Lattice="21.78811656 0.0 0.0 0.0 21.78811656 0.0 0.0 0.0 21.78811656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-275.47649522 molecule_idx=2810 crystal_idx=2442 pbc="F F F" H 8.49410441 11.65082373 -10.31078730 H 8.75092330 10.36090709 -12.36789072 C 9.49018951 11.55610486 -10.76126531 N 9.48746847 10.39057888 -11.66635130 H 9.72282479 12.49250400 -11.29987392 H 10.25732651 10.46670159 -9.03624841 C 10.52098788 11.34382756 -9.64585189 H 10.59244303 12.22026786 -8.98957156 C 10.74517027 10.03306536 -12.10803115 N 11.07248088 9.31679814 -13.16687996 N 11.86898844 11.13745330 -10.22005222 C 11.93571678 10.38087122 -11.38737393 O 12.47381813 9.21170905 -13.09220552 O 12.85400796 12.23091384 -8.59781408 N 12.99312881 9.86911946 -11.98605000 N 13.03025357 11.62818679 -9.65358554 22 Lattice="28.39861836 0.0 0.0 0.0 28.39861836 0.0 0.0 0.0 28.39861836" Properties=species:S:1:pos:R:3 dft_energy_ryd=-303.24629931 molecule_idx=2811 crystal_idx=2443 pbc="F F F" N 11.75260702 15.17652441 -16.77952497 N 12.71843296 16.14517048 -16.71926946 O 12.29195215 13.42149960 -12.52337575 H 11.90546981 13.06621565 -16.35142173 C 12.36009707 14.04702209 -16.43189040 N 13.86734505 15.64416353 -16.35444247 C 13.37572735 13.97818343 -12.43919607 N 13.66383257 14.30911480 -16.17287062 H 13.51131883 12.33853133 -14.30139537 O 13.72893267 14.82780747 -11.40436160 C 14.48251439 12.85279397 -14.33555868 N 14.44459026 13.88254144 -13.31999662 C 14.74198296 13.42693317 -15.73598320 H 14.85927446 12.61055281 -16.46253830 C 15.03449203 15.40695370 -11.70301917 H 15.27392319 12.11521910 -14.10865523 H 15.60482991 15.45891899 -10.76915394 H 14.87871622 16.41648611 -12.10959216 H 15.65538899 14.03512627 -15.75303343 C 15.65240555 14.46743847 -12.75308378 H 16.29073947 13.68678258 -12.29840587 H 16.23663653 15.01723015 -13.50444083 20 Lattice="29.02328604 0.0 0.0 0.0 29.02328604 0.0 0.0 0.0 29.02328604" Properties=species:S:1:pos:R:3 dft_energy_ryd=-408.28304322 molecule_idx=2812 crystal_idx=2444 pbc="F F F" N 11.17335273 14.35107434 -13.11945595 O 11.24623365 13.35587547 -12.14005556 C 12.37619660 14.38108289 -13.66326144 N 12.49117882 12.79609491 -12.05100842 O 12.59429381 15.22056103 -14.70216182 C 13.20737448 13.38656354 -12.99633928 H 13.52708341 17.03768327 -14.76573502 C 13.83999177 15.98459953 -14.77779574 H 14.26479586 14.63004775 -16.42184855 H 14.33381677 16.36054769 -16.88104803 H 14.47990660 15.80311097 -13.90780599 C 14.56660671 15.63212028 -16.09709972 N 14.56087190 13.05982574 -13.17177296 N 14.92371124 13.53706854 -14.29576691 O 16.02703940 15.72008388 -15.99259583 C 16.25467228 13.58174173 -14.65278480 C 16.70238836 14.65888819 -15.50539103 N 17.28641319 12.80259061 -14.35111968 N 18.00276237 14.53542741 -15.70794178 O 18.34872545 13.37242764 -15.00642699 64 Lattice="51.12331308 0.0 0.0 0.0 51.12331308 0.0 0.0 0.0 51.12331308" Properties=species:S:1:pos:R:3 dft_energy_ryd=-722.62691129 molecule_idx=2813 crystal_idx=2445 pbc="F F F" S 21.78503433 25.13226352 24.29915975 H 21.93804721 24.54832827 21.98356177 H 22.36496473 24.50066581 26.50925705 H 22.48292598 26.93127301 26.45478760 C 22.69311442 24.76547133 22.75146476 C 22.89017961 24.35565069 25.55450149 S 22.92057752 26.04551769 28.61362303 H 22.94333171 23.28307104 25.33722686 H 22.95608235 26.79237764 22.01947004 H 23.28855929 23.85862724 22.91639565 C 23.41607428 26.89725275 27.03519762 C 23.58114635 25.93470901 22.30424665 H 23.72285326 27.91767632 27.28193498 H 24.00737995 20.69217196 24.11720011 H 24.15100601 24.59153256 29.98609756 H 24.22864396 26.24839262 23.13991161 C 24.26404837 24.97067400 25.60147452 O 24.35768807 25.59992043 21.13570206 C 24.46404369 25.25496428 29.16672984 C 24.49394036 26.20411444 26.24858485 H 24.68973622 29.09290549 25.60793987 H 24.73804673 22.08078431 26.09093076 H 24.85107657 24.62367012 28.35398696 C 25.06171507 20.71199975 24.42476166 O 25.10333518 23.11431022 24.31096092 H 25.21789779 26.71258874 30.59072597 H 25.25603846 19.83614827 25.05935046 C 25.33638879 24.34384460 24.94066010 C 25.37034327 21.98409398 25.19085482 H 25.38668049 24.10287459 22.20467522 H 25.42650021 30.47816819 27.58959040 C 25.54258712 26.22743316 29.66024319 C 25.57404406 24.88908618 21.45643397 H 25.69018266 20.63845282 23.52705022 H 25.72996083 27.01367150 28.91201301 C 25.74633732 29.13254879 25.92577470 C 25.78012249 26.77286566 26.17598595 H 25.86065193 31.28048323 26.05729076 H 25.89872554 24.40395458 20.52592473 O 26.01327358 28.00235534 26.80569026 C 26.05498245 30.40464294 26.69188791 H 26.26562357 26.49286031 22.76255784 H 26.37864076 29.03583335 25.02570556 H 26.42695128 22.02373659 25.50868378 C 26.62259077 24.91254419 24.86819436 C 26.65262913 25.86152197 21.94981971 O 26.75897751 25.51666484 29.98094739 C 26.85247611 26.14602837 25.51518302 H 26.88804088 24.86826330 27.97671239 H 26.96564315 26.52501073 21.13048007 H 27.10931612 30.42445074 26.99944742 H 27.39381598 23.19907658 23.83473787 C 27.53552418 25.18197749 28.81237565 C 27.70051490 24.21952201 24.08152137 H 27.82808109 27.25808679 28.20025068 H 28.16060161 24.32430088 29.09713002 H 28.17331544 27.83359629 25.77939122 S 28.19608406 25.07110691 22.50304560 C 28.22637528 26.76103106 25.56210335 C 28.42352531 26.35126593 28.36519617 H 28.63370507 24.18541658 24.66186992 H 28.75164456 26.61595999 24.60737681 H 29.17863224 26.56833223 29.13308270 S 29.33155785 25.98441106 26.81746279 24 Lattice="39.63803256 0.0 0.0 0.0 39.63803256 0.0 0.0 0.0 39.63803256" Properties=species:S:1:pos:R:3 dft_energy_ryd=-204.86071945 molecule_idx=2814 crystal_idx=2446 pbc="F F F" H 15.83570508 17.26980811 -20.97494457 N 16.60787351 17.94704156 -22.77716027 C 16.64178839 17.85081426 -21.42977803 H 17.56360569 18.73445249 -24.43902357 H 17.57060928 18.30842859 -19.54591065 C 17.61889888 18.43529325 -20.62712606 C 17.59687392 18.66084992 -23.34891186 C 18.62028567 19.28383545 -22.63203520 C 18.65323123 19.18074263 -21.22815659 H 19.18884732 19.24649961 -18.52950142 H 19.39292251 19.84778668 -23.15751395 C 19.72867548 19.83151809 -20.48588433 C 19.90259081 19.79978952 -19.14542025 H 20.23829946 19.78352267 -16.47375638 H 20.44243132 20.38479648 -21.10179336 C 20.97802855 20.45055432 -18.40313035 C 21.01092597 20.34748002 -16.99925319 C 22.03436974 20.97038807 -16.28235792 C 22.01239591 21.19597475 -19.00412931 H 22.06066736 21.32284239 -20.08534428 H 22.06760611 20.89675868 -15.19224741 C 22.98952663 21.78041213 -18.20146334 N 23.02341350 21.68416367 -16.85408118 H 23.79561282 22.36143176 -18.65626151 16 Lattice="25.6474134 0.0 0.0 0.0 25.6474134 0.0 0.0 0.0 25.6474134" Properties=species:S:1:pos:R:3 dft_energy_ryd=-308.92845905 molecule_idx=2815 crystal_idx=2446 pbc="F F F" O 11.03386898 11.09890904 -11.53160425 H 11.32677387 13.17792329 -12.95237210 O 11.63991377 11.60579010 -9.45591053 N 11.82232690 11.54415623 -10.68086202 H 12.12318686 13.08644272 -15.21002505 C 12.39153832 13.40760892 -13.08409116 N 12.57895297 13.66437647 -14.50524576 H 12.63099315 14.32733289 -12.53484742 H 13.01085118 11.31441014 -13.10698783 N 13.06282379 11.97744164 -11.13670647 C 13.25031240 12.23417121 -12.55775703 H 13.51871721 12.55547852 -10.43179013 N 13.81951961 14.09771268 -14.96102938 O 14.00193391 14.03612719 -16.18586046 H 14.31504747 12.46388815 -12.68949546 O 14.60799242 14.54298360 -14.11016772 22 Lattice="26.442642239999998 0.0 0.0 0.0 26.442642239999998 0.0 0.0 0.0 26.442642239999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-289.84317451 molecule_idx=2816 crystal_idx=2447 pbc="F F F" H 11.11415053 14.45275456 -10.32702559 H 11.13815317 12.39202549 -12.05625995 O 11.69732461 15.05405874 -16.21728828 C 11.93366760 14.09528061 -10.94273446 C 11.95314000 13.06335027 -11.79591296 O 12.11215007 13.44431553 -14.63225405 H 12.35217700 10.92750437 -13.85244710 C 12.50843710 14.41588183 -15.57558619 C 13.26381807 14.74578844 -10.94394851 C 13.27865224 12.89899623 -14.00273652 C 13.31036297 12.96061721 -12.41801268 C 13.36395040 11.35054248 -13.87259026 H 13.63688268 10.84617692 -11.65668040 O 13.68044626 15.71354563 -10.33927372 C 13.94721181 11.54185848 -12.44385024 H 13.97196278 10.82595400 -14.61736618 C 13.98900128 14.44281630 -15.57452748 O 14.08141140 14.01679616 -11.83349558 C 14.44079573 13.57061368 -14.66390666 H 14.55692946 15.09456337 -16.23109157 H 15.04048880 11.63165267 -12.45489314 H 15.47234689 13.35836786 -14.39157916 22 Lattice="26.442642239999998 0.0 0.0 0.0 26.442642239999998 0.0 0.0 0.0 26.442642239999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-289.84317451 molecule_idx=2817 crystal_idx=2447 pbc="F F F" H 11.11415053 11.98756006 -10.32702559 H 11.13815317 14.04828913 -12.05625995 O 11.69732461 11.38625588 -16.21728828 C 11.93366760 12.34503401 -10.94273446 C 11.95314000 13.37696435 -11.79591296 O 12.11215007 12.99599909 -14.63225405 H 12.35217700 15.51281025 -13.85244710 C 12.50843710 12.02443279 -15.57558619 C 13.26381807 11.69452618 -10.94394851 C 13.27865224 13.54131839 -14.00273652 C 13.31036297 13.47969741 -12.41801268 C 13.36395040 15.08977214 -13.87259026 H 13.63688268 15.59413770 -11.65668040 O 13.68044626 10.72676899 -10.33927372 C 13.94721181 14.89845614 -12.44385024 H 13.97196278 15.61436062 -14.61736618 C 13.98900128 11.99749832 -15.57452748 O 14.08141140 12.42351846 -11.83349558 C 14.44079573 12.86970094 -14.66390666 H 14.55692946 11.34575125 -16.23109157 H 15.04048880 14.80866195 -12.45489314 H 15.47234689 13.08194676 -14.39157916 38 Lattice="47.790517320000006 0.0 0.0 0.0 47.790517320000006 0.0 0.0 0.0 47.790517320000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-473.48960293 molecule_idx=2818 crystal_idx=2448 pbc="F F F" H 17.31203708 21.97557575 23.91597418 C 18.18103633 22.50464032 24.30701000 H 18.31929146 21.28441979 26.09001057 H 18.29702500 23.86514365 22.62952553 C 18.73481755 23.56639820 23.58239884 C 18.74401192 22.11766152 25.52977122 C 19.85043251 24.24675951 24.07817242 C 19.86268010 22.79078076 26.02744778 H 20.30232306 25.06915959 23.52382538 H 20.32434420 22.49507221 26.96992548 C 20.41632001 23.85142912 25.29824521 H 20.57269125 25.22495630 27.56404584 H 20.87728851 26.50736820 26.35090439 C 21.29261713 25.60495453 26.82723146 N 21.54921866 24.56035261 25.82847952 H 22.23822826 25.85754236 27.31881251 C 22.81987104 24.39050181 25.33789759 S 22.89675595 23.01869257 24.08958292 O 23.80174940 25.03939210 25.68772659 O 23.98465933 25.03939461 22.09868448 S 24.88965100 23.01869460 23.69682701 C 24.96652332 24.39051552 22.44850994 H 25.54816484 25.85754251 20.46758818 N 26.23718422 24.56035576 21.95792233 C 26.49377857 25.60495256 20.95916246 H 26.90911628 26.50736612 21.43548086 H 27.21369813 25.22494829 20.22234387 C 27.37008473 23.85143469 22.48815731 H 27.46205593 22.49507072 20.81648138 H 27.48409130 25.06916528 24.26257571 C 27.92371792 22.79078382 21.75895540 C 27.93597479 24.24676457 23.70822625 C 29.04238813 22.11765937 22.25663451 C 29.05158848 23.56639832 24.20400274 H 29.48938409 23.86514813 25.15687516 H 29.46710194 21.28441697 21.69639407 C 29.60536453 22.50464157 23.47939218 H 30.47436388 21.97557651 23.87042960 23 Lattice="26.22223044 0.0 0.0 0.0 26.22223044 0.0 0.0 0.0 26.22223044" Properties=species:S:1:pos:R:3 dft_energy_ryd=-315.45846889 molecule_idx=2819 crystal_idx=2449 pbc="F F F" H 11.24377614 15.49494079 -13.80459936 O 11.13122578 15.48623466 -12.83517125 H 11.99982632 13.28003471 -13.94213522 H 11.62291685 11.31945529 -12.84511760 O 12.23157220 10.69524623 -13.30242128 S 12.56075454 12.97328834 -11.15520241 H 13.55814424 14.09380731 -15.59958717 C 12.45436506 15.51531895 -12.27826433 C 13.05889886 13.56295780 -13.79494413 H 12.34249112 15.79187477 -11.22035636 C 13.19621754 14.16907386 -12.39473759 O 13.41976182 14.57747071 -14.75909158 H 13.44856168 10.77995821 -10.88863490 C 13.56204000 11.17491286 -13.01903160 C 13.70932605 11.61236121 -11.55629996 H 13.07066700 16.28124155 -12.77555626 O 13.79505936 11.86588518 -15.36159769 C 13.92624941 12.31098239 -13.99424620 H 14.26208319 14.34756199 -12.17076444 H 14.23095055 10.32229241 -13.21814726 H 14.74375880 11.92612025 -11.34724230 H 12.96255312 11.34797127 -15.38668318 H 14.98580066 12.58800970 -13.86716833 22 Lattice="30.34575684 0.0 0.0 0.0 30.34575684 0.0 0.0 0.0 30.34575684" Properties=species:S:1:pos:R:3 dft_energy_ryd=-303.15458033 molecule_idx=2820 crystal_idx=2450 pbc="F F F" H 12.89924696 17.08350185 -14.44592241 H 13.55665128 17.79287154 -15.95695420 C 13.82699197 17.33755183 -14.98926102 H 13.86572420 15.27809142 -15.57304763 H 14.14616395 19.07244341 -14.11044180 H 14.49061543 15.58123254 -12.32920658 O 14.63096940 14.90632389 -13.01585013 C 14.58889158 16.05106482 -15.24867855 O 14.63941512 18.23952565 -14.20267497 H 15.03106491 11.12296703 -15.89109528 N 15.01264235 11.86491055 -16.58232812 H 15.08315460 11.59480491 -17.55672424 C 15.40737724 15.51864026 -14.05423613 O 15.60058249 16.24729585 -16.25875978 C 15.60687283 13.04829427 -16.24302835 O 15.76173750 13.21742926 -14.88195974 H 16.00199738 16.35787459 -13.66316708 N 15.98927656 13.98455157 -17.04960128 C 16.36752544 14.53840342 -14.73860231 C 16.46252814 15.07824196 -16.20671007 H 17.32196152 14.40613089 -14.21664104 H 17.45363755 15.42287687 -16.53013766 9 Lattice="15.79307436 0.0 0.0 0.0 15.79307436 0.0 0.0 0.0 15.79307436" Properties=species:S:1:pos:R:3 dft_energy_ryd=-123.21756213 molecule_idx=2821 crystal_idx=2451 pbc="F F F" H 6.70399292 8.93483648 -6.28594544 N 7.18834375 8.79419009 -7.16845622 H 7.22886528 9.55368448 -7.84155676 S 7.73731084 6.34971304 -6.31694212 C 7.78206475 7.59727533 -7.40825845 H 7.91270968 6.79594449 -9.39359441 C 8.47206374 7.49156085 -8.75254450 H 8.54952594 8.46137632 -9.26713172 H 9.47551446 7.07181025 -8.61596171 20 Lattice="25.086990600000004 0.0 0.0 0.0 25.086990600000004 0.0 0.0 0.0 25.086990600000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-267.177545 molecule_idx=2822 crystal_idx=2452 pbc="F F F" H 10.61033734 10.58658127 -11.61501197 H 10.65754388 12.55709182 -10.32610225 O 11.17025898 12.88049432 -13.06883631 H 11.49989741 14.44967353 -11.71873100 H 11.50202369 10.98890044 -13.91084833 C 11.59827281 11.06090382 -11.65479407 C 11.62209439 12.37963845 -10.81604214 C 11.86307363 13.43648476 -11.91726378 C 11.85983049 11.60053061 -13.07675451 H 12.35190608 10.32903175 -11.33690681 H 12.40945514 12.39006984 -10.05086805 C 13.34948707 13.35257025 -12.37088990 C 13.35224933 12.03801124 -13.18329592 C 13.68969950 14.43247851 -13.38328771 C 13.71370818 12.45655187 -14.59683962 O 13.78057500 15.62605476 -13.21399583 O 13.83442194 11.76701619 -15.58283642 O 13.89213591 13.85425864 -14.65359055 H 14.04220017 11.25673465 -12.84321277 H 14.04928068 13.40537490 -11.52834366 37 Lattice="38.27481336 0.0 0.0 0.0 38.27481336 0.0 0.0 0.0 38.27481336" Properties=species:S:1:pos:R:3 dft_energy_ryd=-318.45144553 molecule_idx=2823 crystal_idx=2453 pbc="F F F" H 15.83443255 21.18206896 -16.62573180 H 16.35884125 20.02180237 -18.27758071 H 16.68159363 19.41601092 -20.35123984 C 16.69191732 20.86735938 -15.97744627 O 16.80105861 21.30528541 -14.83050869 H 16.97896145 19.35720102 -22.68096026 C 17.24994984 19.51878937 -17.88071639 C 17.49816831 18.71766548 -20.14090007 C 17.61144771 19.89642675 -16.61208417 C 17.87717856 18.61416416 -18.80989797 C 17.92677939 18.82774774 -22.54636265 C 18.16741436 18.22882517 -21.30175423 H 18.50107430 19.26348867 -24.55665230 H 18.72415095 19.99612761 -14.81833978 H 18.78138975 18.39856469 -15.54882535 C 18.81193024 19.47269530 -15.78303437 C 18.87122673 18.91781493 -23.58868077 H 18.93113462 17.56810198 -17.25866464 C 19.03830907 17.76847141 -18.32416431 H 19.07618621 16.79219903 -18.80387107 H 19.21888050 16.48283409 -20.49822419 C 19.31287195 17.25257457 -21.26010602 H 19.39866025 16.75399942 -22.23352350 C 20.15281170 19.87753771 -16.37086345 C 20.27398118 18.87894336 -23.45341574 C 20.29103818 18.58473719 -18.57438283 C 20.48653963 18.17818348 -21.07324865 O 20.63513593 21.27242350 -14.46370563 C 20.74229783 19.48896157 -17.54734441 H 20.84107068 19.19455293 -24.33220495 C 20.92870779 18.65972863 -19.80510492 C 20.94942659 20.83622452 -15.57261897 C 20.99452269 18.75006081 -22.24898400 H 21.69886184 19.97879011 -17.77024414 H 21.79263919 19.33071468 -19.85368385 H 21.91569066 21.14249629 -16.04862698 H 21.97672048 19.22942885 -22.19930403 15 Lattice="23.01723648 0.0 0.0 0.0 23.01723648 0.0 0.0 0.0 23.01723648" Properties=species:S:1:pos:R:3 dft_energy_ryd=-261.17555137 molecule_idx=2824 crystal_idx=2454 pbc="F F F" H 8.86659723 11.50710506 -12.28264148 O 9.71687246 11.50710506 -9.92008962 N 9.88231378 11.50710506 -12.21800616 O 10.05711940 11.50710506 -14.52522131 C 10.42148960 11.50710506 -10.92717508 C 10.58995588 11.50710506 -13.41915371 N 11.82292780 11.50710506 -10.87554812 N 11.97050021 11.50710506 -13.22658179 H 12.11449912 10.61647485 -8.98575188 H 12.11449913 12.39773527 -8.98575187 C 12.43723382 11.50710506 -9.53815981 H 12.55211575 11.50710505 -14.06178240 C 12.65501387 11.50710506 -12.00763962 H 13.52195756 11.50710506 -9.67588132 O 13.88348032 11.50710505 -11.95719184 66 Lattice="49.81814712 0.0 0.0 0.0 49.81814712 0.0 0.0 0.0 49.81814712" Properties=species:S:1:pos:R:3 dft_energy_ryd=-905.08105116 molecule_idx=2825 crystal_idx=2455 pbc="F F F" H 19.14318205 22.44132691 25.21597480 H 19.59601344 22.32258159 22.76600875 C 20.16833880 22.45098229 24.84671227 C 20.42218355 22.38037246 23.47429048 H 21.03205265 22.51352552 26.82430689 C 21.23288785 22.50165080 25.75272413 C 21.74079358 22.36168138 23.00648482 H 21.93189601 22.26398162 21.93727184 H 22.25714907 27.56332694 25.64888644 C 22.56030090 22.48965537 25.30004069 S 22.56241705 24.63382264 27.65893942 H 22.69019105 27.47497248 23.05920224 C 22.82015916 22.41714123 23.90085068 S 23.00361182 27.45198591 28.59904021 H 23.23468401 29.31631872 27.16917496 C 23.34800890 27.62619024 25.78391522 H 23.58635879 29.34884396 24.46840747 S 23.67614718 24.31263379 21.50307083 C 23.67345748 28.30817632 27.11078589 C 23.66278608 25.83954131 28.33699033 C 23.72759960 22.56538725 26.19396868 C 23.76537221 27.52166930 23.29181118 H 23.71507019 26.58835545 25.81565463 C 23.82216373 23.46937274 27.22163354 C 23.99296848 28.32950709 24.57930127 H 24.09044964 26.48432751 23.46981370 H 24.15355372 29.06999266 21.79361703 C 24.23360977 22.43146417 23.48361261 S 24.40725336 27.07219795 20.56294191 C 24.53534107 28.08305399 22.09862534 C 24.69589859 23.24058041 22.47669241 H 24.76061886 28.39560157 27.25103245 C 24.86644691 21.73619869 25.76775999 C 24.93617339 25.50842252 21.18039049 C 24.94315301 25.42991397 28.56085400 H 25.07660827 28.43767571 24.75775487 C 25.13367673 21.67438999 24.37091834 S 25.30750328 23.74843999 28.15323416 H 25.44071967 21.02075026 27.72115229 H 25.60563930 28.18231222 22.33199130 C 25.68088914 21.01990500 26.65709695 H 26.06424620 26.22645781 26.30249821 C 26.21262235 20.90291764 23.91366916 C 26.21255156 25.13353771 21.47565401 S 26.23404410 26.41438773 29.22428967 H 26.38931839 20.81334693 22.84094688 S 26.41706175 23.50084915 22.12743964 H 26.47962673 26.11159726 23.93164090 C 26.75510714 20.25785324 26.18595108 H 26.87941375 27.77703807 26.55425343 C 27.02092218 20.19989051 24.81404749 C 27.03976020 26.68720118 26.52992907 H 27.36286456 19.68642266 26.88751822 H 27.31739932 27.66949311 23.86770347 C 27.46981248 26.58850956 24.01744797 C 27.50339711 26.20272059 27.90474280 S 27.64287909 26.11828671 21.23522778 H 27.83792812 19.58324998 24.43949786 H 27.79220585 25.14249143 27.86319243 C 28.03227672 26.30975057 25.41959588 H 28.25767318 25.23262768 25.50005230 H 28.36932383 26.77474339 28.27064867 C 28.38100406 26.03685564 22.92014288 H 28.65329697 24.99324683 23.13367869 H 28.98597227 26.84653688 25.56019366 H 29.31160100 26.61738514 22.83270974 36 Lattice="41.04803304 0.0 0.0 0.0 41.04803304 0.0 0.0 0.0 41.04803304" Properties=species:S:1:pos:R:3 dft_energy_ryd=-267.19484655 molecule_idx=2826 crystal_idx=2456 pbc="F F F" H 17.92456885 24.37688048 -22.80461471 H 18.14677734 22.98094343 -20.80232400 H 18.03445000 21.72273013 -16.76356165 H 18.20569902 20.25638854 -14.77108799 H 18.64920886 22.19531611 -19.09244204 C 18.70521388 23.61720473 -22.76010495 C 18.65930810 20.82811456 -16.78718179 C 18.84369033 22.83068200 -21.62434043 C 18.75574583 20.01160915 -15.67987118 C 19.28706182 21.31375442 -19.14194744 C 19.37369908 20.51965045 -17.98154066 H 19.46405740 24.02049785 -24.75217829 C 19.56300558 23.41348841 -23.85213143 C 19.57762366 18.85092321 -15.71157739 C 19.83822874 21.82981859 -21.52615597 H 19.63993748 18.21211154 -14.83045864 C 19.98568468 21.01509226 -20.31356565 C 20.21335097 19.35307695 -18.00978079 C 20.29108947 18.53149279 -16.84775212 C 20.52934979 22.41854425 -23.78968768 C 20.69108573 21.60461567 -22.64448251 C 20.87203738 19.87604053 -20.32429921 C 20.94580877 19.07660382 -19.18160957 H 20.92898840 17.64618364 -16.87045829 H 21.16001053 22.26029816 -24.66166360 H 21.59704958 18.20404896 -19.15768302 C 21.67640664 20.51602899 -22.61155912 C 21.70986820 19.62004473 -21.50439805 H 22.60774849 17.79723276 -20.74355033 C 22.59058143 18.51569136 -21.55966307 C 22.58200971 20.30603958 -23.67798564 H 22.60578309 21.00259158 -24.51328916 C 23.44502258 18.31086989 -22.63377642 C 23.45486662 19.22717602 -23.69629912 H 24.10935061 17.44675153 -22.64267294 H 24.13715724 19.09298902 -24.53583119 24 Lattice="41.41884348000001 0.0 0.0 0.0 41.41884348000001 0.0 0.0 0.0 41.41884348000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-541.35061606 molecule_idx=2827 crystal_idx=2457 pbc="F F F" N 17.16966492 21.88679925 -19.26794452 O 17.22720124 20.50106817 -19.31024537 N 18.21414942 24.64812558 -19.04150473 C 18.36515630 22.28937593 -19.66426122 N 18.44262308 20.04159888 -19.76575060 O 18.84486505 25.80907457 -19.51908071 C 18.74321596 23.69205926 -19.79248610 C 19.15550742 21.13843032 -19.98852471 C 19.69116303 25.40733573 -20.50552353 N 19.68052696 24.12126331 -20.72233475 H 20.27674194 26.17909805 -20.99725010 N 20.52287603 21.16614470 -20.31147610 N 20.88157563 20.23834543 -21.09298273 H 21.12773571 15.22533470 -20.40721451 N 21.72390805 17.28319503 -20.68212055 C 21.71322344 15.99707543 -20.89891820 C 22.24886551 20.26595382 -21.41588390 C 22.66121337 17.71245134 -21.61191381 O 22.55958327 15.59537506 -21.88536441 N 22.96183975 21.36286949 -21.63870196 C 23.03938288 19.11505000 -21.74020143 N 23.19035061 16.75627974 -22.36295197 O 24.17723618 20.90337978 -22.09420481 N 24.23470854 19.51763079 -22.13647361 36 Lattice="50.15874024 0.0 0.0 0.0 50.15874024 0.0 0.0 0.0 50.15874024" Properties=species:S:1:pos:R:3 dft_energy_ryd=-428.93428729 molecule_idx=2828 crystal_idx=2458 pbc="F F F" H 20.15005281 21.25125497 28.76050455 H 20.78891922 21.81211065 26.40374249 C 21.01721552 21.88180950 28.56320264 C 21.36384930 22.19071302 27.24884349 H 21.51478785 22.13425496 30.65746920 C 21.78300191 22.38025183 29.62970958 O 22.18040955 22.82999437 24.62217672 C 22.47383614 23.00805955 26.98405125 C 22.82520217 23.30902209 25.56658115 C 22.88638532 23.19455190 29.37844114 C 23.23571294 23.52365912 28.05856152 H 23.49491037 23.59433998 30.18890986 H 23.77188104 24.12104134 23.17717903 C 23.99088088 24.21512787 25.32365999 C 24.34087141 24.53739955 24.00808544 C 24.39652550 24.42745865 27.82108483 C 24.73406508 24.75676914 26.40030426 O 25.05598752 24.90043071 28.75869385 O 25.09411217 25.24965277 21.39145220 C 25.41607583 25.39330233 23.74987054 C 25.75362662 25.72258960 22.32905590 C 25.80916926 25.61271618 26.14201857 C 26.15924531 25.93496679 24.82646808 H 26.37813882 26.02916052 26.97291945 H 26.65505912 26.55566076 19.96114139 C 26.91443634 26.62636475 22.09153252 C 27.26362226 26.95541626 20.77154963 C 27.32494694 26.84106530 24.58353033 C 27.67631929 27.14202018 23.16607139 O 27.96970527 27.32013895 25.52793235 C 28.36700344 27.76977315 20.52035066 H 28.63518599 28.01583191 19.49257980 C 28.78629072 27.95934808 22.90120104 C 29.13282797 28.26827494 21.58684246 H 29.36122827 28.33801013 23.74625553 H 29.99992954 28.89887595 21.38944488 35 Lattice="45.08609364 0.0 0.0 0.0 45.08609364 0.0 0.0 0.0 45.08609364" Properties=species:S:1:pos:R:3 dft_energy_ryd=-438.23368729 molecule_idx=2829 crystal_idx=2459 pbc="T T T" H 20.04910166 19.42415312 23.06004109 O 19.56717152 20.04374316 25.36287582 H 19.90028257 21.70575505 22.95634049 H 19.57635444 19.07192685 25.28312185 H 20.19915135 22.22282845 26.39052663 O 21.02620178 19.38442103 23.07285238 H 20.52162787 21.81922561 20.61414296 O 20.87609857 22.72877532 24.49237950 C 20.92984510 21.86326719 23.33482068 C 20.94363580 20.47661248 25.31756548 C 21.02424129 21.94289756 25.71968826 C 21.45371924 20.49723652 23.85439925 C 21.44442408 22.32852046 20.89872926 H 21.56977386 19.83738543 25.96198590 C 21.78058990 22.46482403 22.25032607 H 22.03749378 22.75400975 18.86760818 C 22.37278251 22.31340789 26.34416055 H 22.46106575 21.87053504 27.34749917 O 22.49829711 23.73081994 26.50054139 H 22.55197260 20.48184250 23.83470541 C 22.29032351 22.85022282 19.92431810 C 22.97769793 23.13776691 22.54688920 H 22.19767615 24.12150678 25.65519532 H 23.19119606 21.91220146 25.71183813 H 23.27549368 23.27529797 23.59081683 C 23.46787939 23.51844228 20.31781885 N 23.80310502 23.65603690 21.62829152 S 24.17363367 24.00155627 17.63227224 C 24.39435562 24.11836258 19.35422419 C 25.53456718 24.85288803 19.64253982 C 25.58757790 24.92752870 17.31613019 H 25.84239389 25.03675441 20.66897607 H 25.88123981 25.13684325 16.29123680 C 26.21135206 25.31377970 18.48410991 H 27.12088334 25.91183064 18.50423861 13 Lattice="19.04813064 0.0 0.0 0.0 19.04813064 0.0 0.0 0.0 19.04813064" Properties=species:S:1:pos:R:3 dft_energy_ryd=-150.5459313 molecule_idx=2830 crystal_idx=2460 pbc="F F F" O 7.02957908 11.03072592 -9.52151989 N 7.34179045 9.82339898 -9.52056915 N 8.65164486 9.60462483 -9.52364800 H 8.87887127 7.68548977 -8.62740043 H 8.88006300 7.68085832 -10.40993845 C 9.21070795 8.24227076 -9.51989483 H 9.55344560 11.31563473 -8.64260808 H 9.55574894 11.31155473 -10.41078037 C 9.67952686 10.66519114 -9.52503714 C 10.68985570 8.53072765 -9.51878739 C 10.94212930 9.84604661 -9.52122087 H 11.43321758 7.73560422 -9.51523488 H 11.92970881 10.30416168 -9.51964993 19 Lattice="27.798240959999998 0.0 0.0 0.0 27.798240959999998 0.0 0.0 0.0 27.798240959999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-195.20500587 molecule_idx=2831 crystal_idx=2461 pbc="F F F" H 12.79017991 16.50514165 -12.03292294 O 13.26263930 12.03211313 -16.26005861 H 13.11257770 14.04831402 -11.98683176 C 13.17031047 15.99219183 -12.91716478 C 13.35502648 14.60789498 -12.88891173 H 13.32117042 17.79907358 -14.09937308 C 13.68364399 11.62544854 -15.17543724 C 13.47077186 16.71908916 -14.07492505 H 13.84108239 10.52716416 -15.01352528 C 13.84225844 13.92527504 -14.02015559 C 14.02122668 12.45770557 -14.00478801 C 13.96001849 16.05051342 -15.20242458 C 14.14022468 14.66537988 -15.18071507 C 14.50810003 11.74054030 -12.95565287 H 14.20030286 16.61012575 -16.10710522 H 14.59956503 10.65240008 -13.03242384 H 14.50723750 14.14863682 -16.06423157 O 14.92271174 12.29992014 -11.78301113 H 15.30503907 11.60715897 -11.21442872 21 Lattice="31.983577920000002 0.0 0.0 0.0 31.983577920000002 0.0 0.0 0.0 31.983577920000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-276.26324505 molecule_idx=2832 crystal_idx=2462 pbc="F F F" H 11.96502612 15.33173516 -18.91847974 O 12.27107882 17.33424690 -19.24144538 C 12.56268312 16.25567216 -18.71254977 H 13.43978114 13.91809471 -17.35677397 C 13.66539309 16.04017308 -17.78987319 C 13.99742309 14.83674125 -17.17794150 S 14.73546702 17.31874063 -17.30686322 C 15.10597477 14.94532344 -16.31719253 H 15.48739244 14.11833787 -15.72619664 C 15.62817746 16.24177913 -16.27794979 C 16.72143052 16.79341332 -15.51215688 N 16.95041668 18.11098320 -15.39911199 H 16.97916208 14.20699038 -14.04807913 N 17.65924588 16.06797291 -14.79212047 H 17.75242020 14.15547333 -15.66402449 C 17.78719244 14.61979115 -14.66964823 C 18.04628381 18.23444128 -14.58649471 H 18.45177941 19.20620080 -14.32061223 C 18.50203392 16.98698292 -14.19871050 H 18.75091003 14.39410132 -14.19948050 H 19.32476390 16.66684113 -13.56833117 18 Lattice="27.93440412 0.0 0.0 0.0 27.93440412 0.0 0.0 0.0 27.93440412" Properties=species:S:1:pos:R:3 dft_energy_ryd=-490.83107412 molecule_idx=2833 crystal_idx=2463 pbc="F F F" H 10.19568386 15.56766915 -12.37020829 C 11.27066504 15.38133508 -12.45606513 O 11.38588299 14.43076214 -13.56538485 H 11.66357911 14.92503758 -11.53822860 H 11.81278965 16.30289998 -12.70368241 S 12.87029813 13.83543645 -13.90944684 N 13.35263747 13.23143037 -12.45070396 N 13.76900860 15.21344220 -14.09825668 H 14.52921971 12.07523800 -16.95995702 H 14.83537409 13.80031558 -16.52020124 S 14.85250970 13.38646070 -11.90131950 O 15.19636919 12.33987594 -15.04779825 C 15.20273052 12.76701605 -16.43928910 S 15.24750238 15.37972627 -13.48877243 N 16.02216592 12.52677206 -12.64826761 H 16.21116972 12.69917695 -16.87680484 N 16.44046895 14.56249353 -14.25280513 S 16.50777854 12.94074555 -14.13864166 19 Lattice="25.466903279999997 0.0 0.0 0.0 25.466903279999997 0.0 0.0 0.0 25.466903279999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-205.02561483 molecule_idx=2834 crystal_idx=2464 pbc="F F F" H 10.45333925 11.35040617 -11.66930796 H 11.32716880 12.19806706 -13.86021223 C 11.51556112 11.59804216 -11.80880363 H 11.55026242 12.79232322 -9.95007412 H 11.82180134 10.50012632 -13.63186833 C 11.96632378 11.52636806 -13.26049540 C 12.15781439 12.46968013 -10.80399341 H 12.18725840 13.82219579 -14.95587499 O 12.39848142 11.02746786 -10.81177408 O 13.12727510 13.97970612 -12.49482629 C 13.28080358 13.83169726 -14.85809628 C 13.30859480 13.39645227 -11.18413929 O 13.36070916 11.80667496 -13.44190584 H 13.34402016 14.24612509 -10.48889473 H 13.61890531 14.87509176 -14.89426248 C 13.70432372 13.19811941 -13.54184938 H 13.72667381 13.27439111 -15.69194391 H 14.25975110 12.84032447 -11.12650337 H 14.80560279 13.18141135 -13.43984478 28 Lattice="37.09623204 0.0 0.0 0.0 37.09623204 0.0 0.0 0.0 37.09623204" Properties=species:S:1:pos:R:3 dft_energy_ryd=-395.18968032 molecule_idx=2835 crystal_idx=2465 pbc="F F F" O 14.02915423 19.19227725 -15.31985702 H 14.30733000 18.93231182 -18.12924318 H 14.38837422 20.57676521 -17.49480080 C 14.92860861 19.06587404 -16.11913500 C 14.92653361 19.62082874 -17.52916239 O 16.06463046 18.32706662 -15.69617623 H 16.24161547 20.00221121 -19.21633219 C 16.31662992 19.75765471 -18.14883996 H 16.46258787 17.61568307 -18.46220929 H 16.89480930 20.54980028 -17.65751972 C 17.05036462 18.42037933 -17.98375382 C 17.17481207 18.03988480 -16.50405867 O 18.03242943 16.34397507 -19.74353820 O 18.12817190 17.48992337 -16.00296264 N 18.34772499 18.37892577 -18.62567734 C 18.75538460 17.28626562 -19.43219657 O 19.34300733 20.27911346 -17.66688571 C 19.40832646 19.28424681 -18.38413862 C 20.17487341 17.56137897 -19.78695943 C 20.56052504 18.76048818 -19.17279141 H 20.75238041 15.88635889 -21.02674679 C 21.05888882 16.82578017 -20.56785252 C 21.84248381 19.27573551 -19.32520150 H 22.13160633 20.20800254 -18.84061507 C 22.35647920 17.33761251 -20.72542917 C 22.74046512 18.54302233 -20.11722647 H 23.08240967 16.78852494 -21.32365599 H 23.75771839 18.90823413 -20.25535982 25 Lattice="30.55553172 0.0 0.0 0.0 30.55553172 0.0 0.0 0.0 30.55553172" Properties=species:S:1:pos:R:3 dft_energy_ryd=-290.94791137 molecule_idx=2836 crystal_idx=2466 pbc="F F F" O 12.16684632 15.35563209 -16.64789394 H 13.17756712 13.51340309 -18.69305365 H 13.25836405 14.65859665 -14.52700469 H 13.50637487 12.93685785 -17.01754337 S 13.51164570 15.31960528 -17.19932741 C 13.80138704 13.64644476 -17.80054439 O 13.93130499 16.24104542 -18.24303421 C 14.33641802 14.69572427 -14.72155913 N 14.56597827 15.52712473 -15.91988602 H 14.61687308 16.31450583 -13.31393575 H 14.72426367 13.67084697 -14.88324757 H 14.86298933 13.54257666 -18.05947585 H 14.96078905 14.68281448 -12.65312641 C 15.07507280 15.32545959 -13.53929644 C 15.99994005 15.66271652 -16.23918148 H 16.10385489 16.31546074 -17.11272422 H 16.32935537 17.31253192 -14.87939480 H 16.44683330 14.67257444 -16.45676152 N 16.50680026 15.45055756 -13.83707203 C 16.70810423 16.27680428 -15.03257746 H 16.88962290 17.03247687 -12.43543695 H 17.10291944 15.35911500 -11.82171121 C 17.23493587 16.00812179 -12.69882304 H 17.78762427 16.33243323 -15.23681276 H 18.30552886 16.05796376 -12.94196929 40 Lattice="35.59589712 0.0 0.0 0.0 35.59589712 0.0 0.0 0.0 35.59589712" Properties=species:S:1:pos:R:3 dft_energy_ryd=-392.91828494 molecule_idx=2837 crystal_idx=2467 pbc="F F F" H 13.36883490 15.98954989 -18.02434219 H 13.78214502 17.11982818 -20.52364982 C 14.19949444 16.59435860 -18.37153888 C 14.36568440 17.12816224 -19.61075942 O 15.27489076 15.96318942 -15.45329614 C 15.35066998 17.01010984 -17.61051499 H 15.46509040 18.95894021 -14.70853567 O 15.56230165 17.84228504 -19.68587541 C 15.76355379 16.78927475 -16.24000966 H 15.82067117 19.55549087 -16.35115910 C 16.14787208 17.75598278 -18.45479431 C 16.25835080 19.10014045 -15.45413334 C 16.89725651 17.72639802 -15.74793017 H 17.01125415 19.78476819 -15.04650955 H 17.31037430 19.46283605 -17.97135914 O 17.41937122 17.18752308 -14.53113774 H 16.76077482 16.49680280 -14.27510894 C 17.46966747 18.39075793 -18.17868893 H 17.83100717 15.72130996 -17.53551395 H 17.81128398 16.32642972 -19.97657769 C 18.04599650 17.77876204 -16.84304920 C 18.44935347 18.29150390 -19.34148473 C 18.50412875 17.14929685 -20.15607059 C 18.59128151 16.35636161 -17.06044009 H 18.86126766 15.91152632 -16.09669088 O 19.05596664 19.95061350 -16.48252913 C 19.13485121 18.73426419 -16.29224330 H 19.29712213 20.23844020 -18.96833260 C 19.33553047 19.34904838 -19.59782129 H 19.44662091 16.17124379 -21.83126533 C 19.42531825 17.06229992 -21.20308122 H 19.47142918 16.36924143 -17.71387905 H 19.82934856 17.53953467 -14.65902327 C 20.26311449 19.26091064 -20.64176440 C 20.25462794 18.13693129 -15.47859672 C 20.31098251 18.11866598 -21.44782066 H 20.84643926 17.44930328 -16.10131186 H 20.89253448 18.93734225 -15.09023998 H 20.94320572 20.09226736 -20.83113196 H 21.02662812 18.05460115 -22.26808577 17 Lattice="25.876345320000002 0.0 0.0 0.0 25.876345320000002 0.0 0.0 0.0 25.876345320000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-254.36659648 molecule_idx=2838 crystal_idx=2468 pbc="F F F" H 10.80352720 12.47671252 -15.00495184 H 11.06103176 11.64157360 -11.84976816 C 11.71480787 12.85931765 -14.55901170 C 12.09761523 11.66378533 -12.20924034 H 12.24290502 14.24786893 -16.08332678 O 12.30978716 13.50501293 -10.25135578 C 12.35933383 12.55675096 -13.37440715 N 12.46595085 13.83830499 -15.18370356 H 12.48547969 10.64059884 -12.31975105 S 13.11268106 12.45844486 -10.87852621 C 13.52206956 13.38661493 -13.28340905 C 13.56590549 14.17802166 -14.41665003 O 13.77255438 11.44595325 -10.05952257 H 14.26465021 14.94115137 -14.73843890 C 14.32157379 13.26502743 -12.02970197 H 14.61966959 14.21282259 -11.56274693 H 15.18212962 12.58371051 -12.09716021 19 Lattice="33.78312252 0.0 0.0 0.0 33.78312252 0.0 0.0 0.0 33.78312252" Properties=species:S:1:pos:R:3 dft_energy_ryd=-344.22210256 molecule_idx=2839 crystal_idx=2469 pbc="F F F" H 13.04608011 16.35188677 -15.64572717 O 13.38583082 17.02328668 -16.26853759 N 14.75537362 16.73436126 -16.31921985 H 14.84024985 18.31277521 -17.68081024 C 15.37823155 17.53115048 -17.13296288 H 16.18903378 15.69792536 -15.61558642 N 16.73286960 19.15843375 -18.99569736 H 16.89560537 20.49169827 -20.30370029 C 16.81649197 17.41400285 -17.35857871 N 17.19381774 15.71663822 -15.86019849 O 17.54338498 19.90339358 -19.87214210 C 17.44105280 18.30244218 -18.33157685 S 17.44348983 13.83132441 -14.02092375 N 17.66041183 16.57503886 -16.77416974 C 18.05220762 14.84294866 -15.19747955 H 18.52456486 18.21070515 -18.47692190 N 19.34566964 14.90724356 -15.59090449 H 19.62355495 15.57312869 -16.30924619 H 20.01701997 14.30655697 -15.13055721 37 Lattice="43.03105128 0.0 0.0 0.0 43.03105128 0.0 0.0 0.0 43.03105128" Properties=species:S:1:pos:R:3 dft_energy_ryd=-338.14277806 molecule_idx=2840 crystal_idx=2470 pbc="F F F" H 16.63469058 20.83812096 -19.19738675 H 17.51425782 19.61718358 -21.12896898 C 17.64060107 21.05151872 -19.55294279 C 18.10418809 20.37626688 -20.61461782 H 18.22068048 21.80510121 -19.02601667 O 19.32804392 20.50073693 -21.22209500 H 19.72244128 22.47215648 -20.66091714 H 20.11705174 22.70111460 -25.13840707 C 20.21399701 21.48603455 -20.64697087 H 20.43693838 21.21351812 -19.60305762 H 20.48940506 21.28751092 -23.38285403 H 20.68322356 22.98942093 -22.84921598 C 21.09371092 22.73571716 -25.61494671 H 21.13884446 23.00033152 -26.66905769 C 21.17020366 22.00142734 -22.89132603 H 21.42899196 19.42733464 -22.03275028 C 21.50955670 21.52253434 -21.47139235 O 21.92689501 23.79408132 -20.72616081 C 22.14153229 20.12478043 -21.56463747 H 22.23646449 25.73539048 -20.25877323 C 22.23756787 22.46903616 -24.96787349 O 22.39197704 22.10516370 -23.65388066 O 22.45818103 19.66291473 -20.23366832 C 22.50987025 22.47436514 -20.80063076 H 22.75781367 22.12264484 -19.78650398 C 22.76348876 24.78034188 -20.26566239 C 22.97949174 18.39599675 -20.15498837 H 23.03573991 17.78183204 -22.20538018 H 23.05962592 20.15952554 -22.17300140 H 23.17747230 18.14725898 -19.11165090 H 23.21253933 22.51748993 -25.45413582 C 23.23278766 17.54666348 -21.16160037 H 23.43217645 22.51827433 -21.40114266 H 23.64806240 16.56959652 -20.92425204 C 24.03963850 24.65487286 -19.87334766 H 24.57355541 23.70718532 -19.87611573 H 24.57280157 25.54106490 -19.53817836 12 Lattice="21.41296668 0.0 0.0 0.0 21.41296668 0.0 0.0 0.0 21.41296668" Properties=species:S:1:pos:R:3 dft_energy_ryd=-172.92774662 molecule_idx=2841 crystal_idx=2471 pbc="F F F" H 8.49330094 10.23495927 -9.31212671 N 9.40732501 10.16526960 -8.84729142 H 9.55297305 9.16335571 -8.68508648 O 9.61501743 9.28684211 -11.50330459 C 10.34355818 10.20081827 -11.08329248 N 10.39485353 10.59346441 -9.76245917 H 10.88848058 11.44877979 -9.52403261 H 11.34018796 10.44347164 -12.83809648 N 11.16562156 10.92198143 -11.95423008 H 12.07361112 12.70338421 -11.99555209 N 12.11592370 11.83842998 -11.45221118 H 13.06528720 11.45538376 -11.49845691 10 Lattice="18.36382212 0.0 0.0 0.0 18.36382212 0.0 0.0 0.0 18.36382212" Properties=species:S:1:pos:R:3 dft_energy_ryd=-217.92130842 molecule_idx=2842 crystal_idx=2472 pbc="F F F" H 7.14832028 8.61219346 -9.79389249 O 7.56301707 10.15531035 -7.57934887 N 8.07896215 8.88355837 -9.48514127 C 8.35434149 9.66930139 -8.36610251 C 9.23474076 8.50170548 -10.18921507 O 9.29021773 7.82512878 -11.20310126 C 9.91456507 9.78360077 -8.35708228 N 10.31282367 9.06132865 -9.48162789 O 10.61801612 10.36714197 -7.55285092 H 11.27626077 8.93199589 -9.78290255 13 Lattice="16.3689498 0.0 0.0 0.0 16.3689498 0.0 0.0 0.0 16.3689498" Properties=species:S:1:pos:R:3 dft_energy_ryd=-96.65857427 molecule_idx=2843 crystal_idx=2473 pbc="F F F" H 6.75412094 7.48423546 -8.97379968 H 6.82046365 8.33808791 -6.59903900 O 7.09536554 9.35687823 -9.64217037 C 7.48712463 8.28213122 -8.78818438 C 7.67467452 8.52369622 -7.26356536 H 8.05552591 9.54146896 -7.08421288 H 7.72051770 10.09001204 -9.49341220 C 8.93530607 7.71941050 -8.84619712 H 8.47621603 6.47235568 -7.07705376 H 9.13117563 6.86229647 -9.50370047 C 8.83538563 7.48376298 -7.30905662 H 9.65074247 8.52403644 -9.07739472 H 9.73015950 7.68840614 -6.70899171 32 Lattice="32.94185328 0.0 0.0 0.0 32.94185328 0.0 0.0 0.0 32.94185328" Properties=species:S:1:pos:R:3 dft_energy_ryd=-317.62675979 molecule_idx=2844 crystal_idx=2474 pbc="F F F" S 13.38244311 15.79740100 -15.04804473 H 13.64162016 16.21727860 -18.07315656 H 13.71714570 14.14182200 -16.76028141 H 14.26285327 16.81660804 -13.10337069 C 14.31014877 14.99893652 -16.41284092 C 14.59322828 15.95506688 -17.58918262 C 14.72032220 16.10751259 -13.80860219 H 15.02881533 16.89032373 -17.19521934 H 14.94102035 15.17512315 -13.26979581 H 15.03736261 18.50389805 -15.06147576 H 15.24002594 15.60215320 -19.52361505 H 15.25374801 14.60863765 -16.00631460 N 15.46124157 15.29266102 -18.57608727 C 15.95294766 17.91091857 -15.07793843 C 15.97074562 16.66775840 -14.42874490 C 16.89873312 15.43331065 -18.30625649 H 17.01872090 19.29505839 -16.34537598 H 17.05348951 15.34130403 -17.22349583 C 17.05874591 18.34421641 -15.80952330 H 16.98616446 17.62407946 -18.34616580 C 17.15378117 15.91155125 -14.46189848 H 17.18943150 14.95512838 -13.93634548 H 17.44814492 14.60352933 -18.77728794 C 17.51049766 16.76592816 -18.78871820 H 17.42557431 16.84794155 -19.88320726 C 18.21349091 17.55039848 -15.90991441 C 18.26371362 16.34707114 -15.19024093 H 19.22400372 18.99538702 -17.14040345 H 19.15746951 15.72368932 -15.25344497 C 19.30483764 17.93439902 -16.86602985 S 19.30052095 16.90844551 -18.40946855 H 20.30301627 17.75646746 -16.44155778 24 Lattice="34.65053424 0.0 0.0 0.0 34.65053424 0.0 0.0 0.0 34.65053424" Properties=species:S:1:pos:R:3 dft_energy_ryd=-261.94433916 molecule_idx=2845 crystal_idx=2475 pbc="F F F" H 14.14935475 14.73619390 -17.61406053 H 14.76285431 13.08146055 -17.30355475 C 15.00191620 14.05494155 -17.74855261 H 15.13815427 13.94144702 -18.83400118 O 16.03045283 16.55887276 -18.55130868 H 16.12360794 20.50686564 -16.30302833 O 16.11085012 18.05255411 -15.98149311 C 16.23456968 14.64237257 -17.11771363 H 16.60461776 13.09563844 -15.72200449 C 16.63300972 15.95777013 -17.67726293 C 16.92148724 14.06073381 -16.12067785 C 17.02546733 20.07574448 -16.74387938 C 17.01945124 18.62281996 -16.62534782 H 17.67592807 22.00312362 -17.20362293 H 17.79701252 14.53561631 -15.68144422 O 17.86557424 16.43201164 -17.16692677 C 17.94583580 20.94591682 -17.26802673 C 18.07098395 17.79781151 -17.27835583 C 19.21133021 20.68487773 -17.86802586 C 19.25240912 18.16605650 -17.86826425 H 19.78336027 21.56134998 -18.17742690 C 19.78639622 19.46046317 -18.11008344 H 19.85925632 17.32707243 -18.21589175 H 20.76679446 19.46895994 -18.58972071 23 Lattice="33.95918736 0.0 0.0 0.0 33.95918736 0.0 0.0 0.0 33.95918736" Properties=species:S:1:pos:R:3 dft_energy_ryd=-213.84428426 molecule_idx=2846 crystal_idx=2476 pbc="F F F" H 12.47401647 16.85292050 -17.54881140 H 13.23925883 14.97883180 -16.11651050 C 13.53683044 16.74308214 -17.33256495 C 13.97025770 15.67877334 -16.52162871 H 14.09950114 18.48381743 -18.49190174 C 14.44787451 17.66482928 -17.86161608 C 15.32653649 15.51687671 -16.22093147 H 15.66266829 14.68742707 -15.59754739 C 15.80321679 17.50751987 -17.55650994 C 16.25140821 16.43354998 -16.73071397 C 16.98915956 18.27739424 -17.92003453 N 17.00545599 19.33928656 -18.68396311 N 17.02491404 20.27302333 -19.35707485 C 17.69676679 16.53338355 -16.57238988 C 18.16135688 17.67057797 -17.29726307 H 18.25958255 14.88077319 -15.29507892 C 18.60723236 15.74700028 -15.85937619 C 19.51443607 18.02114603 -17.30307968 H 19.87095196 18.89557941 -17.84868142 C 19.96246072 16.09306524 -15.87210524 C 20.40970075 17.22086726 -16.58389291 H 20.67951658 15.48591570 -15.31952641 H 21.46943252 17.47689461 -16.57133320 15 Lattice="26.76069144 0.0 0.0 0.0 26.76069144 0.0 0.0 0.0 26.76069144" Properties=species:S:1:pos:R:3 dft_energy_ryd=-275.65437568 molecule_idx=2847 crystal_idx=2477 pbc="F F F" O 10.17153604 12.51942703 -10.64272555 C 11.08961812 12.92323292 -11.31960624 O 11.58359066 12.20580399 -12.42146200 S 12.00781705 14.44696364 -11.10495750 C 12.64716299 12.83917366 -13.04192587 C 13.02588872 14.06972472 -12.48171832 H 12.98797681 11.32539687 -14.55429341 C 13.29040319 12.28569282 -14.14098880 C 14.08578993 14.78456107 -13.04367846 C 14.35781400 13.01078103 -14.69231991 H 14.39640166 15.74248376 -12.62851135 C 14.75130899 14.24730417 -14.15133220 O 14.99518766 12.44444885 -15.77744863 H 15.58192633 14.79312765 -14.60283539 H 15.70684840 13.04114843 -16.07546686 25 Lattice="30.71286288 0.0 0.0 0.0 30.71286288 0.0 0.0 0.0 30.71286288" Properties=species:S:1:pos:R:3 dft_energy_ryd=-318.01350202 molecule_idx=2848 crystal_idx=2478 pbc="F F F" O 10.88449189 15.34657220 -15.11905980 S 12.17320267 14.82982237 -15.51617774 O 12.44679734 14.55148428 -16.93397708 N 12.32495218 13.34054821 -14.75573108 H 12.17852141 13.43826061 -13.74793817 H 13.23035262 12.91065180 -14.96343350 N 13.32112992 15.80353888 -14.82410158 H 14.29343409 14.80454216 -16.97937060 C 14.54781346 15.90434301 -15.31577021 H 14.89705028 17.27506233 -13.76224960 N 15.01429349 15.27709850 -16.42059068 C 15.49423946 16.79914017 -14.54749792 H 15.85674755 17.59443187 -15.22201920 H 16.34432395 14.86279021 -17.92983576 C 16.36091263 15.41196107 -16.97987853 H 16.57471872 16.46988457 -17.21489752 H 16.37342681 15.13453304 -13.45816933 C 16.70977638 16.07210944 -13.92933138 H 17.10029330 16.70814321 -13.12148454 H 17.14830982 13.87432183 -15.68591023 C 17.47040024 14.85373181 -16.07570696 C 17.84746248 15.78939015 -14.92046128 H 18.18657417 16.75077602 -15.34440271 H 18.35999465 14.67640004 -16.69964975 H 18.70561602 15.36529768 -14.37719033 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2849 crystal_idx=2479 pbc="F F F" H 4.42022585 4.80046491 -4.49400904 O 4.99737566 5.39724318 -5.00223456 H 5.58239849 4.80229192 -5.50375642 16 Lattice="22.2906978 0.0 0.0 0.0 22.2906978 0.0 0.0 0.0 22.2906978" Properties=species:S:1:pos:R:3 dft_energy_ryd=-86.85899759 molecule_idx=2850 crystal_idx=2479 pbc="F F F" H 10.04482962 13.69921774 -11.76558747 H 10.16314348 11.40657267 -12.77849845 H 10.23845990 9.61309306 -8.91980178 H 10.39182120 9.40813565 -11.41093708 C 10.95962715 13.36082731 -12.27164584 H 10.96038279 13.74864546 -13.29987278 C 11.04089411 11.83517756 -12.26529484 N 11.03912406 11.31621298 -10.89288555 C 11.19417349 9.35681851 -9.39731358 C 11.21910330 9.86106507 -10.83918979 H 11.32901427 8.26654480 -9.36317258 H 11.82294910 13.80008819 -11.74711113 H 11.79148165 11.76751618 -10.36226604 H 11.93586146 11.50401862 -12.83835099 H 12.00363512 9.81347128 -8.80656680 H 12.16061199 9.53770759 -11.33661795 17 Lattice="25.047036 0.0 0.0 0.0 25.047036 0.0 0.0 0.0 25.047036" Properties=species:S:1:pos:R:3 dft_energy_ryd=-256.50944751 molecule_idx=2851 crystal_idx=2480 pbc="F F F" H 10.62939711 13.82224913 -13.54242801 H 10.83246984 11.89782460 -14.73023907 O 11.06700640 15.49072051 -11.77779591 H 11.37482509 10.44422339 -13.84210290 C 11.44628950 13.50605740 -12.89879588 C 11.68090300 11.43044417 -14.21426938 N 11.73453475 14.40931923 -11.89221261 C 12.13587402 12.31387729 -13.08356540 H 12.49363933 11.24517181 -14.92674298 C 12.76479346 14.11374524 -11.01277337 H 12.93448352 14.86932019 -10.25146898 C 13.19135451 12.04264353 -12.17928541 C 13.48422603 12.95006232 -11.15065007 O 13.84453344 10.05898750 -13.21969995 N 14.03252044 10.84229999 -12.26863739 H 14.29052505 12.72154622 -10.45719118 O 14.89923732 10.67812029 -11.38875427 70 Lattice="49.94325 0.0 0.0 0.0 49.94325 0.0 0.0 0.0 49.94325" Properties=species:S:1:pos:R:3 dft_energy_ryd=-415.83666413 molecule_idx=2852 crystal_idx=2481 pbc="F F F" H 19.55078916 25.50164586 27.37671917 H 19.75373632 25.79617093 29.11164383 H 19.80446306 23.32649519 28.57009334 C 20.26901396 25.42914382 28.21087200 C 20.68481930 23.96154062 28.38778075 H 20.78352531 23.50615884 26.27258095 H 21.18673967 27.35973977 27.76589642 H 21.33603341 23.87528952 29.27467226 C 21.49000887 26.30903637 27.90633467 C 21.45348260 23.47789776 27.15239706 H 21.61082699 25.91129022 25.77980971 H 21.78473204 22.43395520 27.27445873 H 22.18184670 26.27992950 28.76791513 C 22.27530232 25.83980606 26.66739685 C 22.67647508 24.36367863 26.84786693 H 22.82053564 27.70216104 24.72177768 H 22.79691969 23.43632174 25.03308646 H 23.02684631 21.67625071 23.97592965 H 23.35674999 27.51479335 27.07184542 H 23.35432700 24.35068395 27.71830638 H 23.43965860 20.46183039 25.21815538 N 23.47085666 26.68469268 26.48642676 N 23.44854174 23.85765629 25.70074151 C 23.69928790 27.13405304 25.10354007 H 23.81955393 26.24104153 24.47324720 C 23.84922161 21.09088826 24.41387295 H 24.03141938 22.16303068 26.89130404 H 23.95525257 29.62764241 23.89784492 H 24.23395162 29.52737217 26.38150949 H 24.24177242 20.43416210 23.62342518 H 24.56754481 28.34121679 22.83256129 C 24.43557998 22.85846706 26.12027988 H 24.65653172 23.40392413 23.35197320 C 24.78970272 28.93092621 23.73344258 C 24.96619924 21.99299476 24.96621108 C 24.96619905 28.02374351 24.96618852 C 25.14268933 28.93093840 26.19893395 H 25.27589757 23.40391929 26.58044336 C 25.49683102 22.85845752 23.81213871 H 25.36484126 28.34122732 27.09981270 H 25.69059055 20.43414762 26.30899122 H 25.69844096 29.52735346 23.55086382 H 25.97714342 29.62765148 26.03453179 H 25.90099199 22.16301967 23.04111919 C 26.08315793 21.09086134 25.51854086 H 26.11285714 26.24106166 25.45916459 C 26.23311667 27.13405091 24.82885364 N 26.48389156 23.85763062 24.23168975 N 26.46153219 26.68468400 23.44594932 H 26.49270341 20.46179160 24.71425836 H 26.57810504 24.35064733 22.21411652 H 26.57562410 27.51474722 22.86053921 H 26.90554667 21.67620719 25.95648471 H 27.13550303 23.43629062 24.89932040 H 27.11186374 27.70218522 25.21059156 C 27.25594891 24.36365775 23.08455114 C 27.65710656 25.83979053 23.26501161 H 27.75054235 26.27990746 21.16448697 H 28.14771192 22.43394649 22.65797869 H 28.32157197 25.91130188 24.15259241 C 28.47895630 23.47789308 22.78003432 C 28.44238466 26.30902755 22.02605995 H 28.59641310 23.87525697 20.65775423 H 28.74563302 27.35973708 22.16649002 H 29.14890883 23.50617015 23.65985141 C 29.24761802 23.96154200 21.54464732 C 29.66340224 25.42915513 21.72153890 H 30.12798202 23.32650475 21.36234332 H 30.17867628 25.79618092 20.82075843 H 30.38161873 25.50167431 22.55570007 35 Lattice="52.41784212 0.0 0.0 0.0 52.41784212 0.0 0.0 0.0 52.41784212" Properties=species:S:1:pos:R:3 dft_energy_ryd=-454.90732351 molecule_idx=2853 crystal_idx=2482 pbc="F F F" H 21.80965743 22.03240719 20.95151861 S 22.41598162 23.75287523 22.44765380 C 22.78257924 22.44356742 21.24908942 H 23.38830546 21.64323509 21.69572724 H 23.13150898 26.07546934 23.90014681 H 23.28837840 22.85581934 20.36501022 C 24.00920463 24.44183168 22.77117949 C 24.05778728 25.62518448 23.53910515 H 25.29107985 27.18166359 24.37697874 C 25.27303078 26.24790984 23.81423932 C 25.21442893 23.88126522 22.31580468 H 25.21559307 22.95635884 21.74180157 H 26.06155331 30.27051776 30.09926138 H 26.20616266 30.20827678 27.64598626 C 26.43541061 24.49091903 22.61996853 C 26.47942875 25.68290473 23.35816848 C 26.59157558 29.44796136 29.61620738 C 26.67325567 29.41289722 28.22903778 S 26.98027593 28.54778487 32.15265704 H 27.20413071 26.13072515 32.32771305 S 27.37236796 28.39222304 25.80039858 C 27.16756715 28.42485672 30.40026083 C 27.34039954 28.35699339 27.57137124 H 27.36510726 24.02746197 22.28892566 H 27.62088803 27.01643404 33.82780790 H 27.51573469 25.95943111 25.90450056 C 27.72896948 27.00567552 32.73626398 C 27.83994119 27.38164249 29.74765329 C 27.93053897 27.35119040 28.35110307 C 28.07873260 26.75391519 25.39505832 S 28.06421949 26.45612036 23.60198284 H 28.30102389 26.57431336 30.31355884 H 28.47026338 26.52761000 27.88750141 H 28.79634468 26.95993495 32.48062611 H 29.13174520 26.71579559 25.70890499 21 Lattice="31.14733608 0.0 0.0 0.0 31.14733608 0.0 0.0 0.0 31.14733608" Properties=species:S:1:pos:R:3 dft_energy_ryd=-283.83895002 molecule_idx=2854 crystal_idx=2483 pbc="F F F" H 13.01565436 15.94672203 -14.41559372 O 12.76100109 15.69490253 -16.82960707 H 13.47669940 16.90681492 -18.95916582 H 13.85331498 18.39808392 -18.04075431 C 13.60710869 16.59650733 -16.84734821 C 14.03913060 17.31640061 -18.11507335 C 14.02718003 16.37299721 -14.41611374 N 14.23714868 17.03114334 -15.69544782 H 14.08805352 17.11579667 -13.60709432 H 14.97217926 17.72721050 -15.77247530 S 14.77114878 14.28452458 -12.76631726 H 15.11433487 17.16522522 -18.29281074 C 15.00885220 15.24237857 -14.07909834 S 16.34406351 15.17114290 -15.19967037 H 16.82857683 12.90230521 -14.62065839 C 17.38035466 13.84580231 -14.50744201 H 17.47674476 14.03949663 -13.43026326 H 18.63094359 13.56547637 -16.28415937 C 18.73533938 13.81940239 -15.22031074 H 19.37557966 13.06002742 -14.74907761 H 19.24784207 14.78889026 -15.14276935 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2855 crystal_idx=2484 pbc="F F F" O 4.66745909 5.16833220 -4.86254154 H 4.99624721 5.15960362 -5.77881938 H 5.33629372 4.67206419 -4.35863909 31 Lattice="41.092168320000006 0.0 0.0 0.0 41.092168320000006 0.0 0.0 0.0 41.092168320000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-304.43949665 molecule_idx=2856 crystal_idx=2484 pbc="F F F" H 18.32628062 19.07765844 -19.40473783 H 18.67964660 21.84357289 -23.17664576 H 19.10283139 22.49306109 -25.85916663 H 19.10362580 21.01864206 -17.61172581 H 19.27270492 17.56466425 -19.27598763 C 19.30788726 18.65529035 -19.15063649 C 19.48812258 20.14578916 -17.09688323 C 19.50959803 22.32433548 -23.68343682 N 19.59437609 18.92315162 -17.74027866 C 19.75101654 22.65032984 -25.00198867 C 19.96266973 19.92998656 -15.81892545 H 19.99513010 22.95764031 -20.99274101 H 20.03007505 20.64145487 -15.00138712 C 20.13727619 18.04166723 -16.83507247 N 20.17299269 20.55192325 -20.40575390 H 20.32603211 17.00245457 -17.09365017 N 20.36515888 18.61418058 -15.66075454 C 20.36479836 19.26271937 -20.05209942 N 20.62863646 22.75010862 -22.98646162 C 20.86444070 22.58876808 -21.55249768 N 20.98869727 23.25573096 -25.13817095 C 21.11058750 21.13987268 -21.17375049 C 21.48694885 18.52647822 -20.44517240 C 21.48903513 23.29476662 -23.91011762 H 21.60306976 17.49243935 -20.11985394 H 21.73785724 23.20579922 -21.29703414 C 22.25406995 20.46941005 -21.63009599 C 22.44583386 19.14047313 -21.25514339 H 22.45180454 23.70794545 -23.61850339 H 22.96887245 20.98550153 -22.27147586 H 23.32716906 18.59142990 -21.58709673 23 Lattice="23.8526316 0.0 0.0 0.0 23.8526316 0.0 0.0 0.0 23.8526316" Properties=species:S:1:pos:R:3 dft_energy_ryd=-119.09977727 molecule_idx=2857 crystal_idx=2485 pbc="F F F" H 9.99190379 12.06932035 -10.97158976 H 10.00074008 12.49464593 -13.67335782 H 10.14947043 10.19660606 -12.94661442 H 10.46489140 13.86588020 -12.64104070 C 10.73874479 12.84358865 -12.93720097 C 10.79408244 11.90651831 -11.70355483 H 10.81891147 9.74360012 -11.36078428 C 10.91938817 10.44517720 -12.20125007 H 11.81072586 13.87571338 -9.83027655 H 11.99589844 11.44474937 -9.09444775 C 12.21525968 12.16205198 -11.20137689 C 12.20849318 12.79885653 -13.48805508 H 12.26096174 12.44341289 -14.52684535 C 12.37471694 10.39571573 -12.78956262 H 12.38531021 10.16293641 -13.86376200 C 12.60573135 13.27168112 -10.26965893 H 12.66977325 13.79542397 -13.44458680 C 12.71584049 11.80912344 -9.83004094 C 12.91724451 11.82284331 -12.51658195 H 12.98045347 9.63655574 -12.27580249 H 13.53314685 13.81140569 -10.46520174 H 13.71737919 11.38514023 -9.73910516 H 14.01302339 11.90114457 -12.51139388 30 Lattice="34.263318600000005 0.0 0.0 0.0 34.263318600000005 0.0 0.0 0.0 34.263318600000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-198.66277633 molecule_idx=2858 crystal_idx=2486 pbc="F F F" H 12.45489915 16.68698318 -18.33558478 H 12.80030005 15.43295426 -16.35889264 C 13.38864304 16.86368426 -17.79724565 C 13.59272674 16.12902500 -16.64459714 H 13.66087413 18.77925662 -18.76272915 C 14.18144468 17.98716196 -18.21848981 H 14.39560615 16.10298307 -14.64413028 C 14.62800229 16.34703345 -15.68497004 C 15.50447047 18.14529481 -17.94511097 C 15.87785187 16.86951447 -15.94733778 H 15.99142257 16.09133171 -17.92174854 H 16.00966077 19.09116330 -18.15744199 C 16.32037736 17.00567500 -17.39449618 H 16.36881306 17.26505049 -13.86958068 C 16.75476466 17.29304848 -14.89095258 C 17.84157346 17.16950700 -17.61078073 H 18.00602727 17.84133634 -18.47264567 H 18.01200966 14.93905502 -17.66753540 C 18.02229353 17.74670693 -15.12703891 C 18.53263719 15.86683787 -17.91778296 H 18.63805203 18.10180274 -14.29774978 C 18.61248902 17.74705159 -16.43609085 C 19.75191047 15.83445219 -18.51924195 C 19.88439546 18.23717422 -16.65190569 H 20.13531770 14.87311229 -18.87036383 H 20.35462582 18.78259440 -15.82783407 C 20.61213564 16.97330700 -18.68725713 C 20.66979151 18.05642759 -17.83100315 H 21.39767191 16.89856436 -19.44323014 H 21.50449963 18.74719758 -17.97151890 18 Lattice="24.228046080000002 0.0 0.0 0.0 24.228046080000002 0.0 0.0 0.0 24.228046080000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-247.74535101 molecule_idx=2859 crystal_idx=2487 pbc="F F F" H 10.70643399 11.73957469 -11.58858481 O 10.71225452 10.76769715 -13.61029413 H 11.16058658 14.03893046 -10.59902255 O 11.25356543 14.48278546 -12.35738139 H 10.85238549 12.73789177 -9.48005156 C 11.64515228 12.28341508 -11.42036141 N 11.51411700 13.12177374 -10.16216787 C 11.78016255 13.35413688 -12.51091105 C 11.91898261 10.39804841 -13.76646132 H 12.75890752 10.37575128 -11.26168837 N 12.60058927 12.85624665 -13.44637111 H 12.42635418 13.28191651 -9.71289390 O 12.43496482 9.34697513 -14.21304151 C 12.87043321 11.40178226 -11.62744873 H 12.68009856 13.27736510 -14.36839653 C 12.97375854 11.45125720 -13.18286655 H 13.76125984 11.87009567 -11.16955979 H 13.98329021 11.24765311 -13.55579386 16 Lattice="25.6474134 0.0 0.0 0.0 25.6474134 0.0 0.0 0.0 25.6474134" Properties=species:S:1:pos:R:3 dft_energy_ryd=-308.92845905 molecule_idx=2860 crystal_idx=2488 pbc="F F F" H 11.28488230 12.93945852 -12.88165021 O 11.50967083 10.92642570 -14.40609544 H 11.78723486 12.83789573 -10.54133166 C 12.27397974 13.31957513 -12.59707463 N 12.23342411 13.51838786 -11.15510532 N 12.32125396 11.53475151 -15.12386537 O 12.29120392 11.63936197 -16.35894940 H 12.43425503 14.29543367 -13.07348675 H 13.20757175 11.34650961 -12.56834483 O 13.35063877 14.00240510 -9.28282557 N 13.32059782 14.10707050 -10.51802682 N 13.40849579 12.12349838 -14.48683564 C 13.36784831 12.32233133 -13.04477202 H 13.85455897 12.80386149 -15.10049491 O 14.13215468 14.71536368 -11.23568144 H 14.35698197 12.70242261 -12.76021277 12 Lattice="20.428601760000003 0.0 0.0 0.0 20.428601760000003 0.0 0.0 0.0 20.428601760000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-189.7399113 molecule_idx=2861 crystal_idx=2488 pbc="F F F" H 8.15446361 8.92606893 -9.88821841 O 8.97283772 10.09612806 -7.81622158 C 9.06967479 9.48509269 -10.06181384 H 9.32443802 9.03936296 -12.16872552 N 9.56304983 10.15072081 -8.95385342 C 9.69680865 9.54481109 -11.28189319 C 10.72553382 10.87751905 -9.14041557 N 10.85927026 10.27160645 -11.46846591 H 11.09788838 11.38296200 -8.25360026 C 11.35263804 10.93722494 -10.36052551 O 11.44948676 10.32619945 -12.60611104 H 12.26786234 11.49625593 -10.53410803 26 Lattice="30.43423908 0.0 0.0 0.0 30.43423908 0.0 0.0 0.0 30.43423908" Properties=species:S:1:pos:R:3 dft_energy_ryd=-348.22231496 molecule_idx=2862 crystal_idx=2489 pbc="F F F" H 12.47141522 14.10449007 -13.13169368 H 12.90333640 13.51772360 -15.35660854 S 13.43968555 16.23846283 -13.03714183 C 13.46305412 14.45556040 -13.44691868 C 13.71724328 14.12400058 -14.92490373 H 13.73380541 15.04559386 -15.53701019 H 14.20977332 13.96074344 -12.81024972 H 14.54708579 12.21499780 -16.92342428 H 14.70975757 18.60291609 -14.24394372 C 15.02991045 13.41550776 -15.19860963 S 15.10940776 14.27053232 -17.91451711 S 15.13478551 17.20847363 -16.09532889 C 15.19177172 16.70641786 -13.28786254 C 15.29461815 12.97463927 -16.64161438 C 15.40839785 17.76542362 -14.38192557 H 15.56764960 17.11012944 -12.33494617 H 15.75665934 15.78701479 -13.49524540 O 15.87975944 13.19983767 -14.33054722 H 16.29581615 12.52375379 -16.69369524 H 16.42942240 18.17337380 -14.30076114 C 16.56847130 15.31651897 -17.57598032 C 16.57855993 16.09961936 -16.25924693 H 16.60108172 16.00381378 -18.43431772 H 16.60295166 15.40535942 -15.41024212 H 17.46729706 14.68181112 -17.62177200 H 17.49943427 16.70443576 -16.22264422 19 Lattice="27.7232004 0.0 0.0 0.0 27.7232004 0.0 0.0 0.0 27.7232004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-345.33384583 molecule_idx=2863 crystal_idx=2490 pbc="F F F" H 11.90389804 12.96103124 -16.13203084 H 11.79829675 14.12260816 -11.43677437 H 11.67907179 11.21613398 -15.72929664 S 12.29143174 12.43321133 -13.80689113 C 12.31180109 12.10187268 -15.58818012 C 12.86997015 13.90203455 -11.30442777 H 12.98379764 12.82872402 -11.09343188 H 13.24814196 14.46635609 -10.44468299 C 13.44916468 13.77696737 -13.72343915 H 13.33603977 11.90860524 -15.92417879 N 13.65059289 14.28283931 -12.47795637 N 14.02586353 14.16316516 -14.84525813 H 14.15038930 15.18125121 -12.47909265 O 15.03433431 16.27799098 -13.74912214 S 15.18869674 15.33700982 -14.86525050 O 15.27430203 15.82370549 -16.22166912 H 16.66026637 14.12793980 -13.64092107 N 16.64413062 14.55605260 -14.57041431 H 16.83574047 13.86843087 -15.30291184 11 Lattice="19.407139920000002 0.0 0.0 0.0 19.407139920000002 0.0 0.0 0.0 19.407139920000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-91.0441552 molecule_idx=2864 crystal_idx=2491 pbc="F F F" N 8.08439684 9.74651180 -9.80704669 H 8.14016457 11.10285521 -8.23925436 H 8.26596535 8.38153860 -11.35615416 C 8.75402465 10.48095012 -8.89595137 C 8.82460096 8.97161570 -10.62505905 C 10.14783635 10.47787952 -8.76638551 C 10.22169164 8.89756664 -10.57385017 H 10.62934700 11.09555982 -8.00820132 H 10.76437446 8.24804551 -11.26102447 C 10.89769328 9.66994649 -9.62528011 H 11.98595357 9.64357930 -9.55784150 21 Lattice="31.427335799999998 0.0 0.0 0.0 31.427335799999998 0.0 0.0 0.0 31.427335799999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-589.08517343 molecule_idx=2865 crystal_idx=2492 pbc="F F F" S 12.68757796 14.08340992 -17.81437813 S 13.31358928 15.88414830 -18.70046812 C 13.96296277 13.94572486 -16.62353685 S 13.98276327 12.54975264 -15.73204290 H 14.03217766 16.89163316 -14.43670123 C 14.56933335 16.09645256 -17.52311682 H 14.67541472 16.69967676 -12.78664397 H 14.76382100 14.49841897 -14.03294996 C 14.81757106 15.11623851 -16.58468190 C 14.93777386 16.67024416 -13.85391400 S 15.50051977 17.59378260 -17.62172184 C 15.49853582 15.29238446 -14.21533205 H 15.67584643 17.46264906 -14.04538609 N 15.87866720 15.19897912 -15.65294497 H 16.39634174 15.05475676 -13.63093725 C 17.00032967 16.96198786 -16.93665274 C 17.03654559 15.90753011 -16.04885622 C 18.34221951 15.50908393 -15.56209124 S 18.47264899 17.71540757 -17.45926653 S 18.79024072 14.27058935 -14.55872891 S 19.62330922 16.55533885 -16.13783768 15 Lattice="25.1875386 0.0 0.0 0.0 25.1875386 0.0 0.0 0.0 25.1875386" Properties=species:S:1:pos:R:3 dft_energy_ryd=-233.8452738 molecule_idx=2866 crystal_idx=2493 pbc="F F F" H 10.85104900 12.51093638 -12.62356551 C 11.91420546 12.59421955 -12.34473271 H 12.01808114 10.36070195 -12.16029232 C 12.03558686 13.61478650 -11.21818549 O 12.02679264 14.89328629 -11.69088345 H 12.09746214 15.48578903 -10.91038254 O 12.10851341 13.31872913 -10.03354719 N 12.50529515 13.52688936 -14.60723636 N 12.78988224 12.81047067 -13.51576673 C 12.65860019 11.24604473 -12.10552745 H 13.30768377 10.86462050 -14.25150383 H 13.22039563 11.24210692 -11.16612443 O 13.21964310 13.24690483 -15.58303045 C 13.50686226 11.51392979 -13.38727614 H 14.59066839 11.62130575 -13.25266666 32 Lattice="34.78002948 0.0 0.0 0.0 34.78002948 0.0 0.0 0.0 34.78002948" Properties=species:S:1:pos:R:3 dft_energy_ryd=-638.1899077 molecule_idx=2867 crystal_idx=2494 pbc="F F F" O 14.94733315 15.60483358 -20.10782624 H 15.01750072 18.17406862 -18.54460984 H 15.42220534 17.86005922 -20.26313282 H 15.71328958 17.32596518 -16.37706313 C 15.83128307 17.95255027 -19.25538975 N 15.86093856 15.49712585 -19.28042132 H 15.95393787 15.54903043 -16.40182721 O 16.11655574 15.07612554 -14.15727973 O 16.27558590 14.45194415 -18.76338304 C 16.46702068 16.51563264 -16.41555870 N 16.52480898 16.69222478 -18.91017544 H 16.68464802 19.33909190 -17.14721251 N 16.76978356 19.06056812 -19.18922287 N 16.99031143 15.94526024 -14.06495980 O 17.19231538 18.75575891 -21.41324987 N 17.36394825 16.59642069 -15.26631072 C 17.33814092 16.63181758 -17.68938854 C 17.46823950 19.17782071 -17.90177092 H 17.50534708 18.71155373 -15.11536302 O 17.60532256 16.27508604 -13.04358519 N 17.62815173 19.19379617 -20.34869214 H 17.97025289 15.73759170 -17.75331445 H 18.13415815 20.04448052 -17.91651719 C 18.15980948 17.82398946 -15.16950486 C 18.26024645 17.88246208 -17.64918588 O 18.69074990 19.79564452 -20.16790127 H 18.79486337 17.77647881 -14.28278114 N 18.97757949 17.95776552 -16.36986917 H 19.01634239 17.79752658 -18.43702614 N 20.22807294 17.21225747 -16.32325917 O 20.73064046 16.91160653 -17.40780307 O 20.69883332 17.01167955 -15.20463185 16 Lattice="25.03899216 0.0 0.0 0.0 25.03899216 0.0 0.0 0.0 25.03899216" Properties=species:S:1:pos:R:3 dft_energy_ryd=-164.46860481 molecule_idx=2868 crystal_idx=2495 pbc="F F F" H 10.36098317 12.06487339 -10.89612359 H 11.84246760 11.36064679 -10.17676630 C 11.29361092 11.51958461 -11.11583383 H 11.04461799 10.55893230 -11.57742756 H 12.01400905 14.34953870 -11.52619615 N 12.13780538 12.28397055 -12.03568648 H 12.79261801 12.44789438 -15.32713386 O 11.51373786 10.97884693 -13.82568075 C 12.72726265 13.50841459 -11.49375205 C 12.14779805 11.93544778 -13.35951728 H 12.99407649 13.32911786 -10.44376521 H 12.68577343 13.86563837 -14.24732260 C 13.00266132 12.81301305 -14.31342077 H 13.64459980 13.78511538 -12.02314083 C 14.43461455 12.73694365 -14.04687608 N 15.57354684 12.67220473 -13.80153979 27 Lattice="27.4464288 0.0 0.0 0.0 27.4464288 0.0 0.0 0.0 27.4464288" Properties=species:S:1:pos:R:3 dft_energy_ryd=-123.99188037 molecule_idx=2869 crystal_idx=2496 pbc="F F F" H 10.25525858 14.34049788 -13.52968477 H 10.56731552 12.86093421 -15.59129460 C 11.34068444 14.38427045 -13.35526351 H 11.50708023 14.40484059 -12.26890833 C 11.64384174 13.06033812 -15.48974890 H 11.68818636 12.27204026 -13.49306033 H 11.71049485 15.33068486 -13.77706377 H 11.86393928 13.98861100 -16.03813876 C 12.04107953 13.18177376 -14.01006444 H 12.19312880 12.24082173 -15.97840894 H 13.52698371 12.31925517 -11.85476080 C 13.58044538 13.20520401 -13.83814389 H 13.62007153 14.08893274 -11.85756883 H 13.88940263 15.32830949 -14.14933692 H 13.96105283 12.27405853 -14.30049864 H 13.99761563 14.36428068 -15.63371949 C 13.99876438 13.18040076 -12.35650881 C 14.26395433 14.37801705 -14.56615167 C 15.52634568 13.13100631 -12.19373699 C 15.79205387 14.33070363 -14.40566518 H 15.79556868 13.13936659 -11.12591195 H 15.85514841 15.25184740 -12.45089093 H 15.90853459 12.18632344 -12.61811084 C 16.18982337 14.31093123 -12.92184707 H 16.17987293 13.42066092 -14.89713768 H 16.25102987 15.19232134 -14.91495255 H 17.28480193 14.26604700 -12.81590037 11 Lattice="21.92057532 0.0 0.0 0.0 21.92057532 0.0 0.0 0.0 21.92057532" Properties=species:S:1:pos:R:3 dft_energy_ryd=-203.22532426 molecule_idx=2870 crystal_idx=2497 pbc="F F F" H 8.68536734 10.60079880 -8.93126620 N 9.67657611 10.39348485 -9.00139741 S 9.74815086 12.14191250 -11.11593958 H 9.94403602 9.46639785 -8.67736287 C 10.32916727 10.79820548 -10.14965412 C 11.12609406 11.94387313 -12.16218195 H 11.27250050 12.57916323 -13.02967986 N 11.45556983 10.25665481 -10.56460593 C 11.89792125 10.90916117 -11.68845967 O 13.07678137 10.43989983 -12.21573306 H 13.30925578 10.99186875 -12.98513976 16 Lattice="23.52304584 0.0 0.0 0.0 23.52304584 0.0 0.0 0.0 23.52304584" Properties=species:S:1:pos:R:3 dft_energy_ryd=-167.80308998 molecule_idx=2871 crystal_idx=2498 pbc="F F F" H 8.99405541 12.77441469 -11.85529744 H 10.01188073 12.45018912 -10.42249652 C 10.01901182 12.80338311 -11.46129519 H 10.55425505 10.92251823 -12.42757478 H 10.35713854 13.85041118 -11.46211476 C 10.95151744 11.94483858 -12.32089965 H 11.01405177 12.37172136 -13.33678915 O 11.91173564 11.22978239 -9.44612969 C 12.38923027 11.86722079 -11.75930564 C 12.40685510 10.93496889 -10.52422885 H 12.69082505 12.86977264 -11.41582066 H 13.32702111 9.84057043 -11.71472582 H 12.95801939 11.45873028 -13.72208305 O 12.99476109 9.73501264 -10.76964458 N 13.31914541 11.31863964 -12.77680386 H 14.23640396 11.76373396 -12.72069818 30 Lattice="28.552245120000002 0.0 0.0 0.0 28.552245120000002 0.0 0.0 0.0 28.552245120000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-324.14592162 molecule_idx=2872 crystal_idx=2499 pbc="F F F" H 11.79608393 14.87975497 -14.15634243 H 12.16801032 13.93888400 -12.70035154 H 12.39331519 12.29128667 -15.03961448 C 12.60406053 14.58380615 -13.47602183 H 12.81119677 16.28730825 -15.38027487 H 12.88834146 16.76372763 -13.23341911 H 13.33909058 15.84020526 -11.78879552 C 13.35109515 15.83095262 -12.88695246 C 13.40003083 12.70408532 -15.17229140 H 13.51250963 15.34492408 -16.71567938 H 13.58838520 12.93405274 -16.22875305 C 13.73441771 13.85385178 -14.23353305 C 13.75090294 15.91493689 -15.80397416 O 13.81817525 10.40273092 -13.88360046 H 14.09068015 12.82489848 -12.30477881 H 14.35030533 16.78484532 -16.10841803 S 14.55222887 11.35657098 -14.69796524 C 14.56783055 15.04329299 -14.83501370 C 14.66786790 13.30019350 -13.11250319 C 14.79919476 15.68375234 -13.43453125 H 15.37653143 16.61710643 -13.43241426 O 15.38507731 10.90598173 -15.79357428 H 15.41921193 14.67485688 -11.56315818 C 15.47764271 14.53180718 -12.64982469 O 15.51077787 12.27070540 -13.72188092 H 15.59996070 14.03695838 -16.47119107 C 15.84895850 14.63725643 -15.58240810 H 16.36145294 15.54391916 -15.93515387 H 16.53331442 14.41229607 -12.92311432 H 16.55055045 14.05225267 -14.98166787 21 Lattice="24.52217544 0.0 0.0 0.0 24.52217544 0.0 0.0 0.0 24.52217544" Properties=species:S:1:pos:R:3 dft_energy_ryd=-259.24504052 molecule_idx=2873 crystal_idx=2500 pbc="F F F" H 9.62201596 13.79495282 -12.13544831 S 9.78480077 11.57086975 -12.95097512 C 10.37071991 13.00491175 -11.98920586 H 10.39491648 12.74043370 -10.92343480 H 11.02768925 9.56530125 -13.19526868 H 11.19643402 10.21122623 -11.53738674 C 11.19954091 10.47400794 -12.60204255 H 11.67600865 13.73343759 -13.53805198 C 11.74294128 13.48947192 -12.46473806 H 12.02890916 14.40559411 -11.92163738 H 12.54180740 11.30029982 -14.07997738 C 12.54001360 11.10783811 -12.99501579 O 12.42943897 11.58394590 -10.03840024 C 12.87878302 12.44819432 -12.30073101 C 13.13362180 12.26189365 -10.77610818 H 13.35172185 10.39215009 -12.77524833 O 14.19720835 12.97040492 -10.32198914 H 13.89931961 13.66382160 -13.65350949 N 14.11829698 13.04639869 -12.86846634 H 14.57261828 13.37252923 -11.16790833 H 14.74275580 12.31187863 -13.21401821 26 Lattice="32.81484528 0.0 0.0 0.0 32.81484528 0.0 0.0 0.0 32.81484528" Properties=species:S:1:pos:R:3 dft_energy_ryd=-254.33674091 molecule_idx=2874 crystal_idx=2501 pbc="F F F" H 11.81861425 15.72049409 -15.75409974 H 12.30250248 17.59174387 -14.40467922 C 12.87962569 15.92577549 -15.59913179 C 13.17063538 17.05528846 -14.79261086 H 13.37766219 14.58645926 -17.19959091 C 13.77343624 15.18394844 -16.37513618 C 14.41042012 17.67627572 -14.62854574 H 14.43793250 18.71717099 -14.29868135 C 15.16927004 15.20461741 -16.19954813 O 15.60569912 15.64774809 -14.93558463 C 15.63339972 17.05761854 -14.94955847 H 15.76194374 14.46163672 -18.11030918 C 16.12695314 14.86245290 -17.16293711 H 16.80532621 18.80092201 -15.31051092 C 16.81256978 17.70984544 -15.32523767 C 17.48799509 15.17783767 -17.08475948 C 17.92201654 17.08346912 -15.90712143 O 18.00659223 15.67814479 -15.87222332 H 18.19910169 14.42495538 -18.96619187 C 18.42073552 15.10111995 -18.13730165 C 18.97876674 17.72889428 -16.57365670 H 19.11435626 18.79596322 -16.38546961 C 19.56656256 15.89539871 -18.20543686 C 19.81370984 17.10147214 -17.50148361 H 20.27061350 15.66725575 -19.00869826 H 20.67106172 17.68099387 -17.84899760 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2875 crystal_idx=2502 pbc="F F F" H 4.52543267 4.38039891 -5.15141775 H 5.20120555 5.76271581 -5.09879324 O 5.27336178 4.85688530 -4.74978901 24 Lattice="29.6690688 0.0 0.0 0.0 29.6690688 0.0 0.0 0.0 29.6690688" Properties=species:S:1:pos:R:3 dft_energy_ryd=-433.81962964 molecule_idx=2876 crystal_idx=2502 pbc="F F F" H 12.17280533 12.48992681 -12.61327092 H 12.43960997 12.70477271 -17.17106685 O 12.35517215 13.40509314 -12.92099984 O 12.62247812 13.45402103 -16.56337037 H 13.25183848 15.48514695 -13.81805784 C 13.56018285 13.35992823 -13.56952530 C 13.98954028 13.57869916 -16.50609173 C 13.97627943 14.71323352 -14.08917381 H 14.05634933 15.66102570 -16.06881301 O 14.21905898 12.33474796 -13.69689933 C 14.39317093 14.72403721 -15.60768744 O 14.75839041 12.86427118 -17.12913488 O 15.09146084 17.38028342 -14.05393718 H 15.26900653 18.26121042 -13.66012012 C 15.47635066 15.04556579 -13.70919210 C 15.65887192 16.45638515 -13.20072893 C 15.87829805 14.77135787 -15.19518747 H 15.92366748 14.36112197 -12.98362587 O 16.19735464 16.76621728 -12.15059568 H 16.31206160 13.76468231 -15.28702203 O 16.53714927 15.87633795 -17.20129715 C 16.82528303 15.73214098 -15.86897199 H 17.23043073 16.46418569 -17.57284827 O 17.75754164 16.29796037 -15.31473462 24 Lattice="35.9244774 0.0 0.0 0.0 35.9244774 0.0 0.0 0.0 35.9244774" Properties=species:S:1:pos:R:3 dft_energy_ryd=-380.83852748 molecule_idx=2877 crystal_idx=2503 pbc="F F F" H 13.47534740 20.30365283 -19.03003470 H 14.08296907 18.62181301 -19.34641693 H 14.15652361 19.32530803 -17.67416861 C 14.20431751 19.53237142 -18.75013931 S 15.81149203 20.24288968 -19.10998952 O 15.94267651 20.41566617 -20.55234349 O 16.04767603 21.35240759 -18.19901327 N 16.52476736 17.65461652 -19.08985918 C 16.93387181 18.87328147 -18.63525104 N 17.27741774 16.58143135 -18.84232438 N 18.02143394 19.19945925 -17.93249118 C 18.40202406 16.83447940 -18.15152855 H 18.43611421 14.19130572 -18.28941828 C 18.79180938 18.12570472 -17.68418997 N 19.35180553 15.96051913 -17.72168012 C 19.42553427 14.52649232 -17.95749099 H 19.70872717 14.02391805 -17.02496109 C 20.00819051 17.91739575 -16.96499039 H 20.16849033 14.30559110 -18.73583558 H 20.19621149 19.53227634 -15.58272081 N 20.32010941 16.61346902 -17.00671197 C 20.83609627 18.91592411 -16.22985290 H 21.34248909 19.60028990 -16.92648451 H 21.59090778 18.40673971 -15.61910579 40 Lattice="45.150232679999995 0.0 0.0 0.0 45.150232679999995 0.0 0.0 0.0 45.150232679999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-359.58963917 molecule_idx=2878 crystal_idx=2504 pbc="F F F" H 19.00690760 20.48520339 -23.72505082 H 19.26311063 18.52437898 -25.23915640 C 19.98169701 20.25234944 -24.15751493 H 20.12594768 22.23205535 -22.48581618 C 20.13323175 19.14454409 -25.02037908 H 20.88619494 24.42467916 -23.58783590 N 20.95135521 22.22019831 -23.08329189 C 21.07499090 21.06435431 -23.86912435 N 21.22757445 24.97469464 -22.78470700 C 21.35826680 18.83571973 -25.58690320 H 21.46065051 17.98152293 -26.25678467 H 21.57926989 26.66033917 -22.16901716 C 21.90886218 24.20507441 -21.98712570 C 22.14589804 22.71925334 -22.37890199 H 22.28683999 28.01994548 -21.22209699 N 22.11200983 27.03243291 -21.36595200 C 22.34859355 20.76280817 -24.43528760 H 22.47761766 20.76470765 -21.38891886 C 22.52653004 21.84074582 -21.21413568 C 22.49871893 19.63701400 -25.30817430 C 22.56556672 24.71086700 -20.78769190 C 22.68176483 26.11904085 -20.53315693 C 22.99637180 22.35863731 -20.06340261 C 23.12639357 23.79433524 -19.84612218 N 23.24275334 22.74489468 -23.38285966 H 23.32824367 21.70425428 -19.25435561 C 23.41720398 26.55322610 -19.39810523 C 23.46711650 21.60109358 -24.15486487 H 23.52908121 27.62637247 -19.23145004 C 23.77988502 19.37349031 -25.86634870 C 23.80185538 24.25977823 -18.71376106 H 23.90006396 18.51869501 -26.53257507 C 23.96045883 25.63958858 -18.50914002 H 24.08590488 23.17634741 -23.00644133 H 24.21292928 23.54314562 -18.00189991 H 24.51004866 25.99791502 -17.63790115 C 24.71055368 21.30626570 -24.70582641 C 24.85358547 20.19250269 -25.56321860 H 25.56711485 21.94424327 -24.48225419 H 25.83491417 19.97936303 -25.98852743 28 Lattice="31.619488320000002 0.0 0.0 0.0 31.619488320000002 0.0 0.0 0.0 31.619488320000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-373.54878612 molecule_idx=2879 crystal_idx=2505 pbc="F F F" H 13.20726079 15.04532375 -15.74621038 H 13.24368607 17.87822861 -15.63042972 S 13.46123762 13.14622624 -17.69374716 H 13.51655072 16.91816327 -14.15761171 N 13.95339441 15.39575089 -16.34174915 C 14.01697219 17.42595639 -14.99526462 C 14.33008979 14.53514519 -17.34376389 H 14.58704088 17.52253103 -17.67227742 H 14.65712217 18.21780500 -14.58536726 C 14.85326295 16.44788709 -15.82434784 H 14.88216867 15.45383098 -13.18324603 C 15.42502137 17.14484292 -17.07152178 N 15.44818132 14.90171274 -18.04504441 C 15.82714485 15.38831268 -13.72225301 H 15.72519839 14.23810209 -18.76274902 C 15.99751224 15.82500112 -15.01560968 H 16.06561681 17.98754488 -16.77705712 C 16.25629537 16.11631835 -17.84249419 H 16.52362254 16.50696340 -18.83542271 H 16.75892057 14.52522733 -12.08234067 N 16.86143641 14.82907402 -13.05085551 C 17.28237092 15.53631225 -15.58995604 C 17.54379291 15.83357977 -17.04921371 H 18.12261933 15.00214155 -17.47378758 C 18.17384038 14.74090329 -13.57169132 H 18.19252132 16.72450132 -17.10242473 N 18.30093480 15.02217555 -14.91265261 S 19.42056169 14.32481570 -12.55528792 35 Lattice="45.294704280000005 0.0 0.0 0.0 45.294704280000005 0.0 0.0 0.0 45.294704280000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-588.58357776 molecule_idx=2880 crystal_idx=2506 pbc="T T T" H 17.77452866 22.86768841 27.93764906 H 18.80708736 24.57517987 26.53591916 H 18.67128801 21.41770599 28.10755033 N 18.66019166 22.38733555 27.80017769 N 19.10558026 23.78484000 25.97397131 C 19.28109568 22.57088626 26.57358898 H 19.69766833 23.93496016 25.14218487 N 19.99029801 21.56561660 26.09536483 C 20.71837400 21.71173951 24.94982494 N 20.82502707 22.76873354 24.14118624 H 21.02933640 24.13104305 21.82918670 S 21.65392379 20.32116161 24.39694489 C 21.65247416 22.49767598 23.06815607 C 21.93986380 23.56287908 22.06452339 C 22.19027272 21.23061214 23.03302286 H 22.33669939 23.12998000 21.13866054 O 23.16409133 21.82201614 18.71521321 H 22.83917834 20.80045928 22.27300053 S 23.10693326 24.85753639 22.70582497 H 23.89163240 23.61366537 19.01097544 H 25.01101568 20.67805891 17.39273583 S 24.16632993 21.01685487 19.43166551 H 24.34894490 24.96002813 20.04330619 N 24.49643623 23.99913363 19.74322841 H 24.23171390 22.83053094 23.32235122 O 23.75393706 19.74311340 19.99368815 N 25.41828178 20.83033944 18.31981870 C 24.58014480 23.83854200 23.04998840 C 24.98456412 23.13992905 20.66578315 N 24.94082246 21.82013496 20.63889151 H 25.06539379 24.27803772 23.93154025 H 26.01963248 20.04690398 18.59035125 C 25.60407766 23.75815340 21.89467788 H 25.97904831 24.76409117 21.66015445 H 26.44711310 23.12743446 22.21189384 34 Lattice="43.0395714 0.0 0.0 0.0 43.0395714 0.0 0.0 0.0 43.0395714" Properties=species:S:1:pos:R:3 dft_energy_ryd=-477.6376357 molecule_idx=2881 crystal_idx=2507 pbc="F F F" H 19.16548283 23.50975363 -18.66078819 H 20.04979656 24.65483313 -20.61468723 H 20.12966319 21.66967593 -19.80699051 C 20.26052155 23.60389658 -18.73700643 H 20.48164872 17.17395136 -24.98517662 H 20.61376812 18.28621937 -22.74809091 H 20.63331277 25.68860931 -19.27821543 C 20.69778714 24.68935891 -19.72659401 C 20.89187669 22.30098383 -19.33671748 C 20.90788244 18.17463806 -24.88658758 O 21.14076358 20.98897679 -17.26374749 H 20.99702168 17.37726770 -27.21126548 C 20.97450125 18.79290282 -23.64307103 H 20.63846771 23.21355826 -16.84450844 O 20.81650624 23.95584484 -17.45547021 O 21.37839032 18.27330197 -27.27454435 C 21.39875115 18.84119907 -26.02275543 C 21.61706002 21.45906926 -18.29592576 O 21.55844372 20.00757791 -21.12154997 C 21.50750270 20.09020368 -23.51618633 C 21.57520517 20.67971369 -22.15771767 S 21.65514891 22.47960939 -22.10967656 C 22.00247989 22.74162788 -20.33262194 C 22.13020011 24.27558193 -20.10288956 C 21.94442622 20.12899905 -25.91049326 C 21.99084815 20.74762612 -24.66507133 H 22.54559289 24.79926073 -20.97194330 H 22.33875710 20.61800582 -26.80015504 H 22.44422827 21.73522243 -24.57499025 N 22.94749204 21.35060045 -18.68531530 H 22.79693750 24.44963866 -19.24645637 C 23.26445542 21.97574524 -19.89422309 H 23.63128236 20.80749331 -18.16058405 O 24.35730122 21.94255641 -20.44148704 28 Lattice="38.12166288 0.0 0.0 0.0 38.12166288 0.0 0.0 0.0 38.12166288" Properties=species:S:1:pos:R:3 dft_energy_ryd=-310.99626512 molecule_idx=2882 crystal_idx=2508 pbc="F F F" H 13.93062664 18.66674562 17.13823494 H 14.50522781 19.65711605 15.88241492 N 14.57472554 19.40241406 16.86324332 H 15.33727134 18.00183355 19.04048321 C 15.85893484 19.32823257 17.39860571 C 16.12395906 18.58116635 18.55351937 O 16.70099295 17.04755867 20.84428215 H 16.74650417 20.65840450 15.93395049 C 16.92428910 20.05875733 16.82896681 C 17.40396834 18.55597435 19.12448906 C 17.59513048 17.73498877 20.34538243 C 18.19376190 20.03298841 17.39596533 C 18.48340679 19.28393265 18.55455818 H 18.97710682 20.61399141 16.91273540 C 18.99782557 17.75617719 21.02042805 O 19.15790588 17.16008723 22.08813059 C 19.83247093 19.23358156 19.14524092 C 20.08414872 18.49722451 20.33429021 H 20.81065491 20.48360483 17.66292990 C 20.93583784 19.89990596 18.57308339 C 21.36361460 18.44063254 20.90296249 H 21.48717418 17.85781360 21.81769322 C 22.20830820 19.83485300 19.13048879 C 22.44861428 19.10063254 20.31183316 H 23.03782543 20.35403654 18.64585936 N 23.73668700 18.98812077 20.83123813 H 23.80547946 18.70971072 21.80537955 H 24.39454273 19.71651008 20.57060638 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2883 crystal_idx=2508 pbc="F F F" O 4.80580643 4.86176492 -4.68220456 H 5.03029447 4.38161662 -5.49866163 H 5.16389911 5.75661848 -4.81913382 16 Lattice="26.81636328 0.0 0.0 0.0 26.81636328 0.0 0.0 0.0 26.81636328" Properties=species:S:1:pos:R:3 dft_energy_ryd=-215.11308436 molecule_idx=2884 crystal_idx=2509 pbc="F F F" N 11.91282715 11.41218109 -16.32470901 N 12.17963153 12.55928392 -15.75036712 N 12.38857770 10.36979234 -15.51822597 H 12.65967875 14.92570276 -14.76435966 C 12.82333912 12.23611236 -14.57907330 N 12.94659326 10.87361349 -14.44558594 C 13.14331269 14.58160700 -13.85211020 C 13.29587213 13.17637177 -13.63752675 H 13.51040978 16.55527226 -13.03029761 C 13.59950793 15.47650755 -12.92216250 C 13.94344996 12.76084313 -12.43213006 H 14.08000859 11.69735062 -12.24389383 N 14.20855152 15.03192711 -11.77444104 C 14.38171386 13.69198477 -11.52951006 H 14.54501098 15.70821463 -11.09491284 H 14.87527707 13.43699719 -10.59445621 13 Lattice="23.207378040000002 0.0 0.0 0.0 23.207378040000002 0.0 0.0 0.0 23.207378040000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-302.13060827 molecule_idx=2885 crystal_idx=2510 pbc="F F F" O 9.25390262 14.30973928 -9.51277082 S 9.50517503 13.17543541 -11.93571597 C 9.88422598 13.52234117 -10.19652326 C 10.78142853 12.02342812 -12.16320080 S 11.05580466 11.04557280 -13.60459644 S 11.32238796 12.59643488 -9.63036138 C 11.61514043 11.75886383 -11.12279209 H 12.19225994 9.69193490 -10.92081814 C 12.68458163 10.52128781 -12.89874361 H 12.89901674 9.50448098 -13.24775729 C 12.58422149 10.62650576 -11.36105910 H 13.44755568 11.21222801 -13.28192333 H 13.57660139 10.81404913 -10.92603978 11 Lattice="19.399942799999998 0.0 0.0 0.0 19.399942799999998 0.0 0.0 0.0 19.399942799999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-185.23164782 molecule_idx=2886 crystal_idx=2511 pbc="F F F" H 9.13552292 10.99149720 -11.89342868 H 9.30778878 10.04336802 -7.43306694 N 9.42258815 8.45954251 -11.16064202 N 9.60345805 10.87604688 -11.00002895 H 9.47151544 11.62152291 -10.31993738 C 9.59068212 9.60469928 -10.49507412 N 9.56289316 7.46605415 -10.21834724 N 9.82986264 9.31307709 -9.18807823 N 9.80610013 7.93796314 -9.03575833 N 10.00123133 10.24008399 -8.16230844 H 10.93536856 10.11315622 -7.76034105 16 Lattice="22.65155928 0.0 0.0 0.0 22.65155928 0.0 0.0 0.0 22.65155928" Properties=species:S:1:pos:R:3 dft_energy_ryd=-249.64929511 molecule_idx=2887 crystal_idx=2512 pbc="F F F" H 9.71033806 11.40936998 -10.26731259 H 10.10238218 10.39216360 -12.77135139 H 10.47814444 9.08632921 -10.80358460 H 10.68779451 13.18149525 -12.07804920 C 10.76764031 11.14268724 -10.10255356 H 10.87132307 10.85848421 -9.04445260 N 11.06255152 10.24242116 -12.44662397 C 11.13980721 9.94303387 -10.99126529 O 11.51294117 11.98812627 -14.20119564 H 11.36061378 13.22836029 -9.78451647 N 11.60221669 12.79917302 -11.81816057 C 11.65658377 12.36450201 -10.39565993 S 11.98780315 11.57034140 -12.89973405 H 12.17149063 9.62547493 -10.78480213 H 12.70887008 12.13715183 -10.17244315 O 13.36111923 11.21250564 -12.61991474 19 Lattice="21.903588 0.0 0.0 0.0 21.903588 0.0 0.0 0.0 21.903588" Properties=species:S:1:pos:R:3 dft_energy_ryd=-181.46911489 molecule_idx=2888 crystal_idx=2513 pbc="F F F" H 8.62259578 11.18338065 -11.03777711 H 9.26591821 12.49766218 -9.98935107 C 9.42952888 11.91207445 -10.90280446 H 9.48538890 12.57319900 -11.77451795 H 9.82712531 9.56378842 -9.73554065 H 10.09892149 9.66719823 -12.14482335 H 10.52500256 10.85877978 -8.69301917 C 10.67141760 10.24878800 -9.59305925 N 10.72442922 11.17177062 -10.78283902 H 10.92005705 11.07089818 -12.89559187 C 10.95503007 10.35097352 -12.06746518 H 11.62658227 9.70604179 -9.58374390 H 11.66884308 12.72363510 -9.68462946 H 11.86768694 12.81657608 -11.47467254 C 11.85403109 12.15244716 -10.60241382 C 12.29862095 9.52210671 -12.15282927 O 12.38472740 8.94897069 -13.26200572 H 12.77276036 11.55283663 -10.54851910 O 13.06742090 9.54496091 -11.14048504 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2889 crystal_idx=2513 pbc="F F F" H 4.22014612 5.13774996 -5.06951292 O 5.02574277 4.61057166 -4.92585891 H 5.75411112 5.25167839 -5.00462818 46 Lattice="46.28795976 0.0 0.0 0.0 46.28795976 0.0 0.0 0.0 46.28795976" Properties=species:S:1:pos:R:3 dft_energy_ryd=-710.61685965 molecule_idx=2890 crystal_idx=2514 pbc="F F F" H 17.81190541 20.01244730 19.48683692 O 18.21847984 20.51994243 20.22111441 H 18.75009703 22.15276945 21.96137335 H 19.12283978 24.60484563 26.15833930 C 19.46311540 19.96406045 20.41077328 C 19.69848313 21.69901121 22.23732646 O 19.79897039 23.17366444 24.10364497 O 19.87622286 19.03371552 19.72550136 C 19.97548213 24.99527465 25.60131700 C 20.20988034 20.59466917 21.53664185 C 20.42109588 22.18874472 23.32111240 C 20.48285524 24.30215604 24.48452941 N 20.53543557 26.14229477 26.00402263 C 21.42815423 20.01171035 21.90927643 N 21.52901286 24.73080526 23.77685217 C 21.63159180 21.62274484 23.72561425 C 21.58185043 26.60148985 25.29460780 H 21.80818467 19.14850365 21.36607842 C 22.05405883 25.89204266 24.18278950 H 22.05444117 27.53348774 25.60628257 C 22.11642172 20.52587688 23.00811413 H 22.15796039 22.00466343 24.59721162 O 23.04979106 26.48248216 23.43074414 O 23.22408549 19.79146081 23.43076174 H 24.11587639 24.26924858 24.59716068 C 24.15739191 25.74799881 23.00799996 H 24.21952104 18.74041538 25.60615880 C 24.21983256 20.38193265 24.18275579 H 24.46559516 27.12528322 21.36591218 C 24.69213703 19.67243679 25.29450648 C 24.64221230 24.65112800 23.72551667 N 24.74486355 21.54318474 23.77686451 C 24.84559612 26.26206974 21.90908152 N 25.73854581 20.13157185 26.00394536 C 25.79103823 21.97177445 24.48455637 C 25.85278009 24.08515245 23.32108252 C 26.06394139 25.67912119 21.53654972 C 26.29848026 21.27862114 25.60128727 O 26.39770855 27.24017618 19.72550751 O 26.47489754 23.10028898 24.10369318 C 26.57535121 24.57486935 22.23728963 C 26.81078451 26.30975075 20.41078634 H 27.15111435 21.66901911 26.15832334 H 27.52374870 24.12109121 21.96136507 O 28.05539300 25.75386136 20.22113484 H 28.46200503 26.26137096 19.48688657 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2891 crystal_idx=2514 pbc="F F F" H 4.40418532 5.48555206 -4.79696494 O 4.99754134 5.00065426 -5.39724998 H 5.59827335 4.51379369 -4.80578509 20 Lattice="36.43319736 0.0 0.0 0.0 36.43319736 0.0 0.0 0.0 36.43319736" Properties=species:S:1:pos:R:3 dft_energy_ryd=-453.16584571 molecule_idx=2892 crystal_idx=2515 pbc="F F F" S 15.14416877 17.38405924 13.71449241 C 16.23244233 16.35216922 14.44518373 S 16.70857561 14.77473395 13.83061434 S 16.54315374 18.09853476 16.45874130 C 16.93728688 16.59156853 15.67624303 H 17.43278946 19.66223090 20.62546769 N 17.79053518 14.27795367 14.96670461 O 17.33047935 19.03633306 18.69243115 C 17.60406235 17.97789364 17.89793807 S 18.00438090 15.35401034 16.16354106 C 18.10652899 19.12533291 19.94565079 H 18.28737995 18.10712086 20.31623845 O 18.42261693 17.08806915 18.11850173 H 19.54108296 20.70732121 21.75790905 H 19.20051782 20.85086626 19.27556721 C 19.41373995 19.87649382 19.73980934 C 20.13042547 20.06757403 21.08465136 H 20.29536085 19.10230628 21.58687837 H 20.04934774 19.30732436 19.04617886 H 21.10965370 20.54263287 20.94178645 36 Lattice="46.60854912 0.0 0.0 0.0 46.60854912 0.0 0.0 0.0 46.60854912" Properties=species:S:1:pos:R:3 dft_energy_ryd=-633.94692271 molecule_idx=2893 crystal_idx=2516 pbc="F F F" H 19.38036544 19.62587936 24.77785917 H 19.43108690 20.65161515 20.56164724 N 19.89033691 21.58364384 24.28283620 H 19.86388516 18.67639247 22.07101893 C 20.15141637 20.39535362 24.86066356 C 20.44291024 20.40178410 20.88713546 H 20.66074403 23.49464070 23.94862067 C 20.68456781 19.30875956 21.72455422 C 20.84189229 22.52138054 24.40927218 C 21.34745911 20.14255204 25.53907559 N 21.43854958 21.19600202 20.45031396 H 21.55182719 19.16552341 25.98218356 N 21.92216164 18.98468620 22.14401062 C 22.03437389 22.26845697 25.10867036 N 22.30014659 21.08472757 25.67538775 C 22.66845368 20.87472467 20.87274754 C 22.91759497 19.77403443 21.70949318 S 23.22950899 23.58645093 25.33760924 N 23.64651147 22.75060956 22.79462159 H 23.93433521 19.53408288 22.02842027 C 23.97986040 23.64547805 23.74443487 S 24.03351817 21.86794148 20.26343312 H 24.28969233 27.11987318 23.06202626 C 24.36111105 22.89122012 21.65980776 N 24.90877865 28.63615444 24.34322872 N 24.88962173 24.63460163 23.63390638 C 25.14791171 27.59332841 23.54065675 N 25.33783624 23.79144410 21.43076663 C 25.53458507 24.64673897 22.45397261 H 25.79819418 30.07457716 25.56243590 C 25.98668596 29.22108564 24.90753350 C 26.45980804 27.12632742 23.31348577 S 26.81208348 25.82537870 22.14272576 C 27.28419393 28.77154684 24.65770566 N 27.53279199 27.71332869 23.85947267 H 28.15055511 29.26503099 25.10362191 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2894 crystal_idx=2517 pbc="F F F" O 4.88922304 5.14926471 -4.64891236 H 5.01181643 4.21320237 -4.88661186 H 5.09896051 5.63753293 -5.46447580 36 Lattice="44.3199708 0.0 0.0 0.0 44.3199708 0.0 0.0 0.0 44.3199708" Properties=species:S:1:pos:R:3 dft_energy_ryd=-469.10812517 molecule_idx=2895 crystal_idx=2517 pbc="F F F" H 16.54360859 21.48340330 -22.19614403 O 17.17250493 21.49231723 -21.44690223 O 17.48641357 21.81528734 -24.13329569 H 17.73874510 21.89554464 -25.07082875 C 18.43306515 21.70732505 -21.96197461 C 18.63376644 21.87251200 -23.35054535 H 19.32888358 21.62250998 -20.05470478 C 19.52559467 21.76429653 -21.11491185 C 19.90648573 22.07152772 -23.85077240 H 20.01279767 22.19088974 -24.92957794 H 20.82840508 21.85503556 -18.85321650 C 20.83785022 21.98481759 -21.59715664 C 21.03924418 22.12584093 -23.00274373 H 21.81803118 21.80412450 -16.83318972 H 21.80067701 22.38092972 -25.63599559 C 21.82220688 21.96946195 -19.28695966 C 21.97988700 22.06409617 -20.69055145 C 22.38523095 22.30775093 -23.53556586 C 22.62831249 22.41604069 -24.92601216 O 22.76436059 21.91808915 -17.03991592 C 22.89432729 22.01517365 -18.40972867 C 23.29401316 22.24081209 -21.21122594 H 23.31167030 22.56976876 -27.28309515 C 23.50050048 22.35856167 -22.65100219 C 23.90099215 22.55995858 -25.45503545 O 24.15891027 22.65126484 -26.80753823 C 24.20252999 22.16699299 -18.92928557 C 24.37457351 22.28827302 -20.29871712 C 24.79130683 22.51735001 -23.21063347 C 25.00925247 22.61509474 -24.57587928 O 25.24594833 22.18643236 -18.02698828 H 25.39523045 22.42153667 -20.65997732 H 25.66930106 22.56119660 -22.56535883 H 26.07722789 22.27260494 -18.52942924 O 26.25917231 22.76107702 -25.14170705 H 26.91945916 22.76258781 -24.42391995 70 Lattice="59.03929836 0.0 0.0 0.0 59.03929836 0.0 0.0 0.0 59.03929836" Properties=species:S:1:pos:R:3 dft_energy_ryd=-511.47917274 molecule_idx=2896 crystal_idx=2518 pbc="T T T" H 24.49680052 32.49577282 27.99760736 H 24.95407903 31.14700577 25.92482143 C 25.36689256 31.83973357 27.95458540 C 25.61195710 31.05644481 26.79005816 H 26.05776637 32.40273353 29.89022982 C 26.23634241 31.78344407 29.01419221 C 26.67259129 30.18654388 26.75234262 H 26.84453773 29.59639884 25.85601397 H 27.25679022 30.80721158 32.58195329 H 26.81663563 32.70692074 34.12062777 H 26.85474163 25.80621789 25.07148759 H 26.88196686 27.16339104 27.15490300 C 27.38712862 30.91972223 28.99978764 C 27.56960417 30.03800837 27.86858696 C 27.52331421 31.82144552 32.28607214 C 27.27844001 32.89252532 33.15000009 C 27.65098632 26.53396263 25.23595650 C 27.66636909 27.29143312 26.40805804 C 28.33324838 30.93771669 30.04549164 C 28.13369962 32.03528631 31.04228959 C 28.62232736 29.09480106 27.86613953 C 27.62292845 34.19554942 32.77408212 H 28.65720762 26.11040622 23.36605354 C 28.65684173 26.70717982 24.27847796 H 27.43517351 35.02933681 33.45126866 C 28.68720795 28.22850129 26.65014794 H 29.48037286 23.83925529 27.22324933 H 28.99680090 25.79055216 28.68089929 H 29.66861133 29.30360470 33.55606239 H 29.82754150 30.60842000 35.67048432 C 28.45171140 33.35029385 30.66260362 C 29.66657085 27.64966719 24.50024426 C 29.67722983 28.40825789 25.67415253 C 28.20600577 34.42271750 31.52257665 C 29.42809443 30.01446326 30.06235905 C 29.54258669 29.01897522 28.96563993 C 30.16402459 24.68935633 27.23222912 C 33.43157963 27.03638605 31.26296470 C 30.12038750 31.06632780 34.72445534 C 29.88865138 25.78680803 28.05375430 H 30.45241899 27.79293529 23.75772517 H 30.46883492 29.13714272 25.84897711 H 28.89735537 33.52232761 29.68203892 H 28.46758703 35.43608666 31.21512367 C 30.39835287 30.90156313 32.30832278 H 31.52570508 23.81905015 25.79305571 C 30.02500781 30.33430658 33.53930682 H 30.67745449 32.95637097 35.61930889 C 31.31093021 24.67660961 26.43122527 C 30.41518962 30.01731908 31.10015634 C 30.74872878 26.89323090 28.07915028 C 30.56469747 28.01470532 29.05086599 C 30.89758278 32.21100477 32.29496067 C 30.98876919 32.94884561 33.47874091 C 32.18320154 25.77107469 26.45682572 C 31.90335184 26.86540895 27.27601161 C 31.46903029 29.07861356 31.09784337 C 31.49911908 28.02246694 30.11199495 H 31.20595890 32.65507265 31.34879166 H 31.36909752 33.97073001 33.44834023 H 33.08463411 25.76961116 25.84240069 H 32.58890869 27.71303412 27.31428194 H 32.54976480 29.96164232 32.77545038 C 32.52118066 29.12699878 32.07891266 C 32.47908966 26.97978802 30.27716950 H 32.45824936 26.12513366 29.60595863 C 33.48050506 28.14919528 32.15059602 C 30.60084572 32.37980861 34.69679496 H 34.27274684 28.21585749 32.89675046 H 34.15668955 26.22802188 31.36415888 16 Lattice="29.0604888 0.0 0.0 0.0 29.0604888 0.0 0.0 0.0 29.0604888" Properties=species:S:1:pos:R:3 dft_energy_ryd=-194.8320428 molecule_idx=2897 crystal_idx=2519 pbc="F F F" H 11.98770422 16.41622010 -15.58123115 H 12.88875114 16.91020666 -17.05492714 C 12.94597523 16.78678443 -15.96649938 H 13.14671176 17.76637364 -15.50504662 O 12.94610108 14.89816862 -13.78878573 C 13.90039507 14.97832968 -14.58603949 N 13.98429619 15.82229687 -15.63886542 H 14.20603048 13.29191806 -12.87507530 H 14.84819642 15.76223170 -16.17912340 N 15.06973802 13.23185243 -13.41520001 C 15.15370058 14.07581689 -14.46806245 O 16.10812288 14.15598507 -15.26543205 H 15.90743712 11.28778081 -13.54910111 C 16.10820333 12.26736418 -13.08767250 H 16.16539580 12.14394276 -11.99921869 H 17.06643207 12.63791949 -13.47291088 24 Lattice="36.930327840000004 0.0 0.0 0.0 36.930327840000004 0.0 0.0 0.0 36.930327840000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-331.68902992 molecule_idx=2898 crystal_idx=2520 pbc="F F F" O 15.57036171 18.15529126 -18.83281964 S 15.99403381 19.96936833 -16.90088464 C 16.42453190 18.76485127 -18.18518256 H 16.45985823 14.65269177 -22.34445151 S 16.52583076 16.37198273 -20.61221030 C 17.14641451 15.26655313 -21.76616418 H 17.46245062 21.74515170 -14.95265782 C 17.68629233 20.29312459 -16.54485953 C 17.89253420 18.66306776 -18.29904662 C 18.13884888 16.89083379 -20.16702188 C 18.15776996 21.17787928 -15.57122691 C 18.54889738 17.84047425 -19.18378285 C 18.53038400 15.27655985 -21.83964992 C 18.57492381 19.54068387 -17.35246905 C 19.08846890 16.19477978 -20.93461982 H 19.10668893 14.64562518 -22.51328928 C 19.53965045 21.31763477 -15.39995057 H 19.64141019 17.90500108 -19.14062853 H 19.91848683 22.00450688 -14.64406223 C 19.95567042 19.69304559 -17.15405704 H 20.15581145 16.37585617 -20.81512318 C 20.43492802 20.57767454 -16.18595259 H 20.66252797 19.11384586 -17.74909934 H 21.50888212 20.68917396 -16.03644744 12 Lattice="19.96814484 0.0 0.0 0.0 19.96814484 0.0 0.0 0.0 19.96814484" Properties=species:S:1:pos:R:3 dft_energy_ryd=-166.15337005 molecule_idx=2899 crystal_idx=2521 pbc="F F F" H 8.27807266 7.53293602 -11.15577606 O 8.35334360 8.50256922 -11.18108718 O 8.76300751 11.16193114 -10.75169515 H 9.33229976 8.48456835 -9.31574973 C 9.44841221 8.86741386 -10.34896874 C 9.56580791 10.38897581 -10.25508934 H 10.41316735 8.47737977 -10.73158917 O 10.73978551 12.23869657 -9.21662299 C 10.80230718 10.83994175 -9.47453865 H 10.85432476 10.24486865 -8.54119067 H 11.54909269 12.48089177 -8.73365753 H 11.68872833 10.56817662 -10.08238431 22 Lattice="30.09899088 0.0 0.0 0.0 30.09899088 0.0 0.0 0.0 30.09899088" Properties=species:S:1:pos:R:3 dft_energy_ryd=-371.85743365 molecule_idx=2900 crystal_idx=2522 pbc="F F F" H 14.02790385 12.85677218 -17.41650282 H 14.14059710 15.16521360 -16.96648907 C 14.38412174 13.14156230 -16.42734676 O 14.36366610 17.29800917 -15.62403609 N 14.40913832 14.45062234 -16.17073796 O 14.65125330 18.66931337 -17.69187492 H 14.76873858 11.14747997 -15.69159182 C 14.80519522 12.21044097 -15.46480562 C 14.85411698 14.97110514 -14.98021624 C 14.85562352 16.38561792 -14.74909285 C 15.26364524 12.67687060 -14.24487798 S 14.91178104 17.29808814 -17.32647205 C 15.30392778 14.06424466 -13.95993514 C 15.30945598 16.83608193 -13.51067501 H 15.31011619 17.91143914 -13.33817019 H 15.60376750 11.97853122 -13.47819168 O 13.96853316 16.29902276 -17.92245962 C 15.75726130 14.57838684 -12.72063380 C 15.75301248 15.94507221 -12.51104812 O 16.28248313 16.81389212 -17.22278601 H 16.10363078 13.88628050 -11.95363791 H 16.10714261 16.35106489 -11.56353029 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2901 crystal_idx=2522 pbc="F F F" H 4.29953269 5.15271056 -4.65638388 O 5.18762233 5.35014797 -5.00287796 H 5.51284499 4.49714147 -5.34073817 25 Lattice="26.384271480000002 0.0 0.0 0.0 26.384271480000002 0.0 0.0 0.0 26.384271480000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-229.4349221 molecule_idx=2902 crystal_idx=2523 pbc="F F F" H 10.64277422 12.68234852 -12.25693414 H 10.94418748 12.06884131 -14.53352389 H 11.37947094 11.06905043 -12.23998372 H 11.52472577 14.88911889 -12.90858860 C 11.56606422 12.12647562 -12.47492216 C 11.87002529 12.27353343 -13.97585557 H 11.97668184 14.06115652 -15.22651073 H 12.27597041 12.72146278 -10.53303434 C 12.51694725 13.62861973 -14.37550690 C 12.55027642 14.62662039 -13.20891534 C 12.67544129 12.66784084 -11.55656423 N 12.84889737 11.21313884 -14.41020538 H 13.03916190 15.56216734 -13.52217238 C 13.30374937 14.01021598 -12.02169693 H 13.33267381 14.71881271 -11.18444417 N 13.81500680 11.68441242 -11.50096298 N 13.91331948 11.68612489 -14.84633057 C 13.93994442 13.19321097 -14.81998795 H 14.17140934 13.50461364 -15.84910253 C 14.74758822 13.58093545 -12.39977542 N 14.88142140 12.15387850 -11.93612075 C 15.07546585 13.67800145 -13.90060246 H 15.28724925 14.73141327 -14.13807541 H 15.51064906 14.14314251 -11.84260340 H 15.98601434 13.09997943 -14.11269564 22 Lattice="30.3551766 0.0 0.0 0.0 30.3551766 0.0 0.0 0.0 30.3551766" Properties=species:S:1:pos:R:3 dft_energy_ryd=-266.35925593 molecule_idx=2903 crystal_idx=2524 pbc="F F F" N 11.43881097 17.63287599 -15.39611930 H 12.35212803 15.05615564 -13.81389594 O 12.46960202 14.52333318 -16.65114992 N 12.51163688 17.22306013 -15.34086989 C 13.44774910 15.01038495 -13.73802999 C 13.61877074 14.64358746 -16.23532457 N 13.72616402 16.95997875 -15.29492890 H 13.74602344 13.96663977 -13.56934744 H 13.79093845 15.61832052 -12.89025003 C 14.08025199 15.53744165 -15.03638176 H 14.72586329 13.39001736 -17.52222919 N 14.75243406 14.01392506 -16.72051082 C 15.58115285 15.37111685 -15.06396152 C 15.91989786 14.43118091 -16.05257105 H 16.31466579 16.70358759 -13.53578813 C 16.57050660 15.95199713 -14.28336339 C 17.23733477 14.03386180 -16.26782418 H 17.49207665 13.30170017 -17.03350947 C 17.90670483 15.56585333 -14.48596080 C 18.22926425 14.61465859 -15.46119076 H 18.69666963 16.00901404 -13.88105099 H 19.26933053 14.31928577 -15.60371855 36 Lattice="35.149305240000004 0.0 0.0 0.0 35.149305240000004 0.0 0.0 0.0 35.149305240000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-549.20831575 molecule_idx=2904 crystal_idx=2525 pbc="F F F" H 14.28664613 18.94608939 -14.84316741 H 14.52417624 16.46376366 -15.68959897 H 14.54182686 17.28983333 -17.24813788 H 14.76646122 19.67847591 -16.40295011 C 15.13942957 19.24010313 -15.47090217 O 15.11675943 17.35174370 -19.86167525 C 15.18291869 16.90382638 -16.45060447 O 15.49996154 19.12202804 -18.61951709 H 15.72113935 17.16388202 -13.77527117 H 15.72479068 19.99431963 -14.92570622 H 15.82179126 16.10159585 -16.84272757 N 15.85896460 18.01690836 -19.07771883 C 16.00125809 18.00144533 -15.76144752 H 16.12732049 16.04289000 -20.52949068 C 16.55826079 17.43180746 -14.43360423 N 17.13564146 15.85800093 -20.48294662 C 17.15939762 17.51933783 -18.74205241 H 17.16127036 16.53254654 -14.62290281 H 17.18383831 18.17301396 -13.91604566 N 17.23239471 18.44916118 -16.48327400 H 17.67062772 15.19119745 -21.04720808 C 17.82878648 16.59340459 -19.60634145 C 17.84615191 18.10126757 -17.61592887 H 17.88018220 18.98655749 -15.87601477 C 19.28208665 18.28974857 -17.75720612 C 19.27404161 16.53761762 -19.53771168 O 19.35930208 14.69616382 -20.97048979 O 19.40969545 19.62031073 -15.83956307 N 20.00341641 19.10746469 -16.83767301 N 19.98747585 15.58978633 -20.33612004 C 19.99658481 17.52972180 -18.76407560 O 21.23255043 19.34911829 -17.00623561 O 21.25062734 15.62269210 -20.40494407 N 21.31000850 17.69682959 -18.93592871 H 21.76180528 18.38799929 -18.32446667 H 21.76721680 17.02415458 -19.56515814 48 Lattice="41.18694804 0.0 0.0 0.0 41.18694804 0.0 0.0 0.0 41.18694804" Properties=species:S:1:pos:R:3 dft_energy_ryd=-388.98037146 molecule_idx=2905 crystal_idx=2526 pbc="F F F" O 17.09628054 18.64575026 -20.62327047 H 17.45724832 21.24061652 -23.91774201 O 17.50039480 20.01869058 -18.20187340 H 17.79097461 18.89498455 -22.93391713 H 18.07990657 19.30471803 -25.39429166 C 18.12141662 19.31396026 -20.44109975 C 18.40811510 19.93293146 -19.03851443 C 18.51474740 21.44600480 -23.70026283 H 18.56494316 21.85359040 -22.68066031 C 18.86046187 19.11076490 -22.79433300 H 18.86992974 22.20882125 -24.40975019 N 19.04295332 19.56685894 -21.42027808 C 19.13840287 19.55173209 -25.22958618 C 19.33919655 20.15503944 -23.83033897 H 19.40932158 18.16528797 -22.96158114 H 19.45198313 20.26539326 -26.00582467 H 19.48918327 20.47635310 -16.72555293 N 19.69061682 20.33954106 -18.79294270 H 19.73052700 22.03378861 -17.52732234 H 19.72793926 18.62974931 -25.34954401 H 19.85110608 20.19288101 -21.30056045 C 20.05061830 20.97493803 -17.52943894 H 20.43802320 20.36210860 -19.49787577 H 20.79875059 22.08072435 -22.41641963 C 20.84874392 20.44969997 -23.66598873 N 21.17350578 21.12864439 -22.39889695 H 21.20017144 21.02834161 -24.54602063 H 21.22921293 21.18218729 -15.10592341 H 21.39308988 19.49067259 -23.67243727 H 21.52966822 18.96219288 -16.26870299 H 21.50739059 22.70176823 -15.98930267 C 21.56675666 20.90910698 -17.24148651 H 21.80101240 18.86977279 -18.01666088 C 21.81096655 21.64639371 -15.91463693 H 21.96255475 22.65753825 -18.45426348 C 22.03579415 19.45046324 -17.11333584 H 22.37627698 22.79428479 -20.69096390 N 22.31581358 20.98796812 -19.65217225 C 22.37870008 21.64370190 -18.33301663 C 22.60962255 21.17734570 -22.10543670 C 22.86976512 21.80887697 -20.73618630 H 22.87528455 21.61077313 -15.63945752 H 22.81887775 20.09760562 -19.61421799 H 22.98501326 20.14001215 -22.11052305 H 23.18668772 21.72855570 -22.87719468 H 23.12085345 19.41004989 -16.93092248 H 23.42496022 21.76244861 -17.98038509 H 23.95705514 21.99718538 -20.61970467 27 Lattice="29.36731896 0.0 0.0 0.0 29.36731896 0.0 0.0 0.0 29.36731896" Properties=species:S:1:pos:R:3 dft_energy_ryd=-453.8997607 molecule_idx=2906 crystal_idx=2527 pbc="F F F" O 11.72056137 12.81864477 -15.60443008 O 11.68431758 14.62792913 -16.86610528 N 12.23981734 13.80040606 -16.14768638 H 13.17920401 13.71341155 -13.81071149 H 13.54925394 16.05108957 -16.55636058 O 13.81495460 12.56087768 -17.82621960 C 13.76055007 13.95817720 -15.88307804 O 13.92574218 17.93861867 -15.05371905 C 14.10217195 13.64388516 -14.40296149 C 14.30817798 15.37645495 -16.14407155 H 14.35683516 18.28393800 -12.55348458 N 14.44422937 12.95197750 -16.84754062 C 14.39061411 17.07806560 -14.29954281 H 14.26306050 16.51860367 -12.20943378 H 14.54062016 12.65011976 -14.28391766 C 14.72024438 17.29292968 -12.84163975 N 14.70208792 15.81889360 -14.80924189 H 15.17721521 15.32989689 -16.81780554 N 15.04862653 14.70455443 -14.03106275 O 15.61094671 12.67212478 -16.55083535 H 16.02982083 12.75562076 -12.50536310 H 15.80926807 17.23201857 -12.70273695 C 16.42357163 14.49394943 -13.76845431 C 16.77875069 13.12931756 -13.21642873 H 16.85683508 12.41243013 -14.04776343 O 17.23359530 15.40548346 -13.91946526 H 17.75350769 13.20516186 -12.72452050 68 Lattice="47.99118996 0.0 0.0 0.0 47.99118996 0.0 0.0 0.0 47.99118996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-545.38718582 molecule_idx=2907 crystal_idx=2528 pbc="F F F" H 19.00784256 22.17172228 23.88742273 H 19.24741465 20.70566479 25.89629481 C 19.99642048 21.88762981 24.24781113 C 20.13125670 21.06952249 25.37129156 H 20.34658652 26.51864238 22.07678405 H 20.67217650 27.04844626 19.64390236 H 20.96342156 25.31673334 19.95820052 H 20.99244319 27.36063980 24.00137114 H 21.05921841 22.99265917 22.71558496 C 21.14426507 22.34245490 23.58769643 H 21.26990513 27.28919394 26.45212644 C 21.33517128 26.33247886 20.14974379 C 21.35514319 26.62201243 21.63951639 C 21.40166414 20.71585707 25.84447895 H 21.49193576 20.09159210 26.73125228 C 21.66695727 26.62967601 24.44124655 H 21.72006753 27.64255945 21.84919296 C 21.82414230 26.58412805 25.83104583 O 22.24163445 25.66486209 22.25859324 H 22.34222769 26.42460004 19.72148611 C 22.36975225 25.72544869 23.62908094 C 22.42578048 21.98804335 24.02565158 C 22.54547505 21.18005458 25.17840600 C 22.67106394 25.64053223 26.41664447 H 22.78341511 25.59817490 27.49996352 H 23.01492107 19.97215035 22.13692427 C 23.24461739 24.78036837 24.20628107 C 23.36937984 24.74464346 25.59913693 H 23.51447141 20.53546480 27.61683383 H 23.54282656 19.09521698 26.56095587 C 23.63227409 22.46855081 23.29977116 O 23.83694825 20.92006433 25.58927766 C 24.00664232 23.82077076 23.35592796 C 24.01600296 20.07576191 26.74674278 H 24.03630726 24.00114023 26.03527028 C 24.06535623 20.12002988 22.42939549 H 24.19392719 19.64309589 23.41341757 C 24.40847326 21.58588292 22.51751584 H 24.72529100 19.63000203 21.70437046 H 24.94642760 26.16635332 20.72491345 C 25.13299231 24.24795751 22.62975688 N 25.48943981 21.99698536 21.82627481 C 25.51233759 19.93505281 26.97475642 C 25.43691376 26.53741663 21.62585970 C 25.58927025 25.66129550 22.70569510 H 25.69742125 19.27141436 27.83108430 C 25.85519282 23.29578235 21.88410635 H 25.76180803 28.52695206 20.83727227 H 25.93162266 24.03390540 27.22968147 H 25.96956424 20.91216093 27.18302359 C 25.88226682 27.86327912 21.69361962 H 26.00005768 19.50741371 26.08832393 H 26.15123836 26.45716906 26.54890929 C 26.20932830 26.14104101 23.88357268 O 26.36881725 25.21538137 24.89010038 C 26.48313112 28.32465350 22.86746978 C 26.64170936 27.47344463 23.96801475 C 26.84643983 25.68911089 26.16678236 H 26.91302730 24.37683290 20.32181087 H 26.83924312 29.35326245 22.93492859 C 26.92214230 24.48983209 27.09781403 C 27.11536380 23.67201649 21.14231151 H 27.11020921 27.84633611 24.87685977 H 27.29551215 24.80788879 28.08146110 H 27.57591329 22.76648452 20.73034539 H 27.60348944 23.72961440 26.69208710 H 27.82526699 24.17359067 21.81719688 H 27.84115095 26.15101813 26.03947538 17 Lattice="29.40251076 0.0 0.0 0.0 29.40251076 0.0 0.0 0.0 29.40251076" Properties=species:S:1:pos:R:3 dft_energy_ryd=-220.84158161 molecule_idx=2908 crystal_idx=2529 pbc="F F F" H 12.36659063 18.54785444 -15.13081092 N 12.48973230 16.59504612 -15.83883399 H 12.82670659 14.62002232 -16.37058620 C 12.92395743 17.60968516 -15.06778213 C 13.17645397 15.44586557 -15.74203140 N 13.97816855 17.58675335 -14.22901470 C 14.28251873 15.27494178 -14.88497876 S 14.55953352 12.58911656 -15.64141735 C 14.64196019 16.42377440 -14.14998067 C 15.00495730 14.01424837 -14.74301715 H 15.49655474 16.40165329 -13.46949812 C 15.78744461 11.64370208 -14.89980759 H 15.89998139 10.59615577 -15.16575720 C 16.07721585 13.72865389 -13.90909079 H 16.52829025 14.46608452 -13.24858241 C 16.51943282 12.38338802 -13.99628106 H 17.34043290 11.97298624 -13.41246138 24 Lattice="28.81594548 0.0 0.0 0.0 28.81594548 0.0 0.0 0.0 28.81594548" Properties=species:S:1:pos:R:3 dft_energy_ryd=-318.91310917 molecule_idx=2909 crystal_idx=2530 pbc="F F F" H 10.92924718 15.49468565 -13.71561902 H 11.25618271 15.34781486 -16.12139528 C 11.97572867 15.44131747 -14.03500127 C 12.17761945 15.32490800 -15.52984184 H 12.63703996 14.50485099 -12.12573460 O 12.87913115 16.29925038 -13.28962729 C 12.96655921 14.86260796 -13.10940216 H 13.25595649 14.08953125 -17.03937468 O 13.28855170 16.03906243 -16.12812278 C 13.34049776 14.58952890 -16.06631519 N 13.84783821 12.85238356 -14.30257140 C 14.18394718 14.16439613 -13.64995074 C 14.35749781 14.00035627 -15.12901016 H 14.63307383 12.20480666 -14.14380546 H 15.21976916 13.89091838 -11.72715037 C 15.39150300 14.21954992 -12.75977867 C 15.73646196 13.83872475 -15.70438138 H 15.78026962 13.23645925 -16.62131229 O 16.25189008 15.38380552 -12.87784703 O 16.61999176 14.99020232 -15.71310752 C 16.75044096 14.10379899 -13.33385352 C 16.92302423 13.88876410 -14.82283356 H 17.54986980 13.68507527 -12.71253977 H 17.80968441 13.30897719 -15.10320032 11 Lattice="20.062448279999998 0.0 0.0 0.0 20.062448279999998 0.0 0.0 0.0 20.062448279999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-208.82740888 molecule_idx=2910 crystal_idx=2531 pbc="F F F" H 8.56330580 9.80150380 -7.45627507 O 8.69163575 11.43360185 -9.46758872 N 9.21368504 9.56795128 -8.19865832 C 9.31593056 10.37784919 -9.28096407 H 9.78353399 8.72562779 -8.16041642 C 10.32519056 9.84699512 -10.30246641 N 10.41510575 10.60609654 -11.40692124 H 9.93337601 11.49056172 -11.55178770 O 11.33834753 10.24016821 -12.37542324 O 11.01795221 8.80857021 -10.16560045 H 11.72216704 9.42130455 -11.95412853 22 Lattice="33.4224198 0.0 0.0 0.0 33.4224198 0.0 0.0 0.0 33.4224198" Properties=species:S:1:pos:R:3 dft_energy_ryd=-182.13068805 molecule_idx=2911 crystal_idx=2532 pbc="F F F" H 12.65727022 15.36592234 -16.01638166 H 13.52805050 16.47955253 -17.19382062 C 13.55142820 15.55991244 -16.60812899 H 13.94368723 13.37813617 -16.94462543 C 14.31565645 14.38058530 -17.15309662 H 14.81080974 14.48263048 -18.11967532 H 14.86722787 14.71287002 -15.00171347 C 14.89319691 15.17284026 -15.98797537 H 15.88796653 16.46501908 -18.27419128 C 16.06915528 16.03550403 -16.17718251 N 16.38454601 16.61066548 -17.40216141 N 16.92547476 16.36916369 -15.22291487 C 17.53370653 17.37016906 -17.21947841 C 17.85405091 17.20523162 -15.84387597 H 18.04894472 18.27240711 -19.13922386 C 18.29947093 18.15489291 -18.08478251 C 18.97895398 17.85304769 -15.31235176 H 19.23573998 17.73453695 -14.26000921 C 19.41498733 18.79178193 -17.53275176 C 19.74768146 18.64345445 -16.16947056 H 20.04091906 19.41672305 -18.16926724 H 20.62596842 19.15984636 -15.78181425 13 Lattice="22.90070664 0.0 0.0 0.0 22.90070664 0.0 0.0 0.0 22.90070664" Properties=species:S:1:pos:R:3 dft_energy_ryd=-256.39035057 molecule_idx=2912 crystal_idx=2533 pbc="F F F" H 9.35312568 10.10353452 -12.47039401 H 9.81185900 8.96256094 -11.20826199 N 9.94061404 9.84808968 -11.68534640 N 10.50891552 12.40715642 -13.04413938 C 10.96204657 10.65554455 -11.31630959 C 11.20020282 11.89518385 -12.00513759 S 11.26943067 13.82011774 -13.38275500 N 11.76077274 10.30653630 -10.30304590 C 12.30889915 12.69213384 -11.54910294 N 12.45417404 13.83609644 -12.27129603 C 12.77263162 11.16233630 -9.96760696 N 13.11269638 12.32989633 -10.50954831 H 13.38614670 10.82232799 -9.12857087 14 Lattice="23.45462028 0.0 0.0 0.0 23.45462028 0.0 0.0 0.0 23.45462028" Properties=species:S:1:pos:R:3 dft_energy_ryd=-189.1236252 molecule_idx=2913 crystal_idx=2534 pbc="F F F" H 8.74802486 11.63390874 -13.67151363 O 9.53320532 10.04471183 -11.84268633 N 9.64342389 11.85829667 -13.25233522 C 10.12629449 11.04757052 -12.27026198 H 10.19210569 12.65431988 -13.56500770 C 11.46727534 11.46948916 -11.71125299 H 11.50070412 9.87060278 -10.25855012 N 12.08449849 12.54722725 -12.23774169 C 12.02927013 10.73896081 -10.65303608 C 13.26546762 12.87972371 -11.68910974 N 13.20650558 11.07640180 -10.09785593 H 13.77742908 13.75123025 -12.10296025 C 13.81773750 12.15318018 -10.62662421 H 14.77637436 12.44269296 -10.18938053 12 Lattice="18.961871040000002 0.0 0.0 0.0 18.961871040000002 0.0 0.0 0.0 18.961871040000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-189.71656107 molecule_idx=2914 crystal_idx=2535 pbc="F F F" H 8.05013256 7.42966132 -8.52148057 N 8.68219770 7.89587558 -10.42620006 O 8.84059270 10.30922476 -8.12590936 C 8.69002373 8.04989404 -9.14510357 N 8.94161883 11.36161848 -9.02987643 O 9.57830853 8.76995957 -11.03247699 C 9.60134156 9.14246266 -8.66019124 C 9.69163382 11.03606437 -10.02803528 H 9.88266263 11.75657664 -10.81996052 C 10.20359152 9.62395772 -9.98011074 H 10.29354268 8.84698392 -7.86357596 H 11.28698914 9.52035630 -10.10971460 44 Lattice="42.20798652 0.0 0.0 0.0 42.20798652 0.0 0.0 0.0 42.20798652" Properties=species:S:1:pos:R:3 dft_energy_ryd=-579.81086519 molecule_idx=2915 crystal_idx=2536 pbc="F F F" H 18.84939840 23.87134697 -20.53470986 H 18.93112450 21.72253645 -21.41719187 H 19.04967980 20.31677199 -23.64901762 O 19.35686059 23.98305396 -23.36373417 H 19.71368941 20.67380847 -25.98369498 O 19.78899505 22.53558927 -25.06761171 C 19.80949806 22.91685837 -23.73079445 H 19.83151928 25.69607491 -19.11645047 C 19.88175754 23.79531502 -20.19531700 H 19.93758683 20.71863070 -18.92576045 C 20.02817892 21.60888642 -21.46721587 C 20.11150884 20.57534204 -23.79687502 C 20.22698854 19.92227095 -19.60986466 C 20.29737825 21.16320480 -25.19547811 C 20.36161782 20.18431491 -20.99441226 H 20.35348369 16.12724141 -17.37056734 O 20.37844136 18.15420297 -17.86797266 C 20.42753886 24.83612579 -19.41664564 C 20.44660038 21.78768955 -22.92993697 C 20.49142173 18.64565330 -19.15868680 H 20.61199777 18.46845398 -23.91353318 C 20.64103016 22.68619888 -20.58293103 C 20.74718892 19.14499103 -21.86836406 C 20.87647740 17.61963872 -20.02608314 C 20.92725388 19.37076973 -23.36252498 C 21.00552883 17.83836162 -21.38155616 C 20.97732905 16.83433888 -17.93016436 O 21.02273689 16.43351571 -19.32403514 H 21.28895849 17.03461543 -22.06075378 H 21.36121549 21.19984036 -25.47418443 H 21.54082243 21.94103207 -22.97489115 C 21.75772839 24.71475141 -19.05884645 C 22.00039042 22.58242217 -20.20309143 H 22.00840590 16.88834223 -17.53772545 N 22.37324121 19.64695388 -23.71228006 O 22.51316588 25.55868141 -18.25431136 C 22.52536621 23.61335729 -19.44762226 H 22.59951041 21.71459848 -20.47903761 N 23.11803250 18.66205936 -23.68688462 O 23.80283639 23.71306951 -18.91020985 C 23.86810134 25.05777480 -18.37085849 N 23.89620401 17.81216924 -23.70143597 H 24.32669935 25.02374667 -17.37430220 H 24.43310221 25.70199035 -19.06902635 16 Lattice="21.101585399999998 0.0 0.0 0.0 21.101585399999998 0.0 0.0 0.0 21.101585399999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-221.40745657 molecule_idx=2916 crystal_idx=2537 pbc="F F F" O 7.97994969 10.26753547 -12.00662476 H 8.69733074 10.02570903 -12.63522881 O 8.68484514 10.14505085 -10.72305497 H 9.15105712 12.15849725 -10.91529772 H 9.37781824 11.13869779 -8.50812125 C 9.64072029 11.20442892 -10.66564161 C 10.19722425 11.21151066 -9.23396275 O 10.66783254 11.04422388 -11.65289869 H 10.72897400 12.17214601 -9.09316178 H 11.01229680 8.98558648 -11.40568259 O 11.08276594 10.11547998 -8.97463271 C 11.56377740 9.93809093 -11.34275543 C 12.14508976 10.10492988 -9.94864363 H 12.34637727 9.96606325 -12.11227982 H 12.79881830 9.26118092 -9.68735124 H 12.71630862 11.05205480 -9.88584832 16 Lattice="21.101585399999998 0.0 0.0 0.0 21.101585399999998 0.0 0.0 0.0 21.101585399999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-221.40745657 molecule_idx=2917 crystal_idx=2537 pbc="F F F" O 7.97994969 10.83136279 -12.00662476 H 8.69733074 11.07318923 -12.63522881 O 8.68484514 10.95384741 -10.72305497 H 9.15105712 8.94040101 -10.91529772 H 9.37781824 9.96020047 -8.50812125 C 9.64072029 9.89446934 -10.66564161 C 10.19722425 9.88738760 -9.23396275 O 10.66783254 10.05467438 -11.65289869 H 10.72897400 8.92675225 -9.09316178 H 11.01229680 12.11331178 -11.40568259 O 11.08276594 10.98341828 -8.97463271 C 11.56377740 11.16080733 -11.34275543 C 12.14508976 10.99396838 -9.94864363 H 12.34637727 11.13283501 -12.11227982 H 12.79881830 11.83771734 -9.68735124 H 12.71630862 10.04684346 -9.88584832 30 Lattice="48.2421366 0.0 0.0 0.0 48.2421366 0.0 0.0 0.0 48.2421366" Properties=species:S:1:pos:R:3 dft_energy_ryd=-323.37196422 molecule_idx=2918 crystal_idx=2538 pbc="F F F" H 21.03050728 29.56746392 28.07270183 N 21.32906205 27.77266599 26.92081997 C 21.62494132 28.98159346 27.37820834 H 21.65311282 26.12579599 24.54215021 H 22.04420832 25.32064168 26.06517656 C 22.37679582 27.42097537 26.08041632 C 22.38653439 26.10132747 25.36873137 N 22.81814003 29.42889797 26.87238789 H 22.86002985 24.11913217 23.74988072 C 23.31278097 28.43717850 26.03908501 H 23.25694963 30.32362894 27.06203876 H 23.66586963 22.13633275 22.91836498 N 23.73332026 24.43878504 24.15935276 C 23.76630349 25.73686401 24.82121439 H 24.12192444 26.51410919 24.12071101 H 24.26129014 28.54035687 25.52568526 H 24.18873669 17.98214857 20.66467997 N 24.49261642 19.81538466 21.74171390 H 24.50799490 25.68056752 25.63037268 C 24.67744746 22.44760428 23.19069973 C 24.88438853 23.72002609 23.92524487 C 24.85598686 18.71824978 21.10406326 C 25.68067173 20.43698510 22.12950689 C 25.73771006 21.68624524 22.85175575 O 25.99779562 24.12614112 24.31536025 N 26.22778805 18.59014539 21.05328284 H 26.72640830 22.05022356 23.14505908 C 26.76550463 19.67943985 21.70519508 H 26.75122989 17.84183916 20.61072647 H 27.83401105 19.82931105 21.80547452 39 Lattice="32.73689412 0.0 0.0 0.0 32.73689412 0.0 0.0 0.0 32.73689412" Properties=species:S:1:pos:R:3 dft_energy_ryd=-367.78630553 molecule_idx=2919 crystal_idx=2539 pbc="F F F" H 12.23770752 15.73858212 -13.59851405 H 12.51770066 15.58301239 -15.36142569 H 12.65368278 17.19354118 -14.56469378 C 12.82768073 16.11283489 -14.44338382 H 12.84764542 17.01765084 -17.63705293 H 13.73118161 18.04842921 -18.79497177 C 13.76106548 17.09938681 -18.24295998 H 13.77964999 16.27093205 -18.96593578 H 14.14305128 15.19711864 -16.56824303 O 14.19996625 15.83399181 -14.10865740 N 14.89790241 18.18938806 -16.37386118 C 15.00710554 17.03494238 -17.35520634 N 14.97228019 17.83630270 -15.18580686 C 15.07606941 15.76692617 -16.46978787 C 15.17030328 16.33663931 -15.02697506 H 16.18709050 16.57794733 -19.09766562 H 16.17814349 14.49670259 -17.84323149 C 16.25952734 17.24477109 -18.22432148 H 16.28659519 18.27876357 -18.59461886 C 16.26898866 14.86948841 -16.81155756 H 16.27685111 13.98801235 -16.15197744 H 16.47562140 15.05100804 -13.95465961 C 16.51306298 16.08317154 -14.33678621 H 16.59728650 16.75866411 -13.47445680 C 17.59692518 16.92943284 -17.55072008 C 17.57215524 15.65929737 -16.65366673 C 17.76138965 16.22434530 -15.22493468 N 17.95890164 18.06742685 -16.60847788 N 18.03943795 17.70458717 -15.42409694 H 18.42591841 15.02109577 -16.91592931 O 18.53748347 16.90271587 -18.62412188 H 18.81100579 14.58786836 -14.26708832 C 18.97511528 15.65239231 -14.48831015 H 19.13612524 16.18757499 -13.54277716 C 19.91872253 16.77786323 -18.23670000 H 19.88061021 15.74937982 -15.10364267 H 20.13272270 15.77906551 -17.81609878 H 20.20484798 17.55485630 -17.51021076 H 20.49610939 16.90752078 -19.16010453 16 Lattice="29.87577432 0.0 0.0 0.0 29.87577432 0.0 0.0 0.0 29.87577432" Properties=species:S:1:pos:R:3 dft_energy_ryd=-270.99015467 molecule_idx=2920 crystal_idx=2540 pbc="F F F" H 13.02071714 10.59368668 -14.50053615 N 13.24715964 11.44524720 -13.98773130 H 13.71647699 11.27126812 -13.10258144 N 13.78006144 12.36526686 -16.11611089 C 13.80958738 12.41561843 -14.80075503 N 14.29581290 13.48998281 -16.70328131 S 14.51062959 13.88883786 -14.15221334 H 14.70621400 16.81868430 -14.28521749 C 14.73700384 14.37535598 -15.84098697 S 15.51346382 15.85976086 -16.35164959 H 15.61761864 18.72778374 -15.65988594 C 15.69598862 16.74204457 -14.75777951 C 16.28670137 18.12790663 -15.02711017 H 16.35812522 16.15447110 -14.10510744 H 16.42456648 18.65615269 -14.07358333 H 17.26570554 18.05376484 -15.52130284 22 Lattice="44.52254856 0.0 0.0 0.0 44.52254856 0.0 0.0 0.0 44.52254856" Properties=species:S:1:pos:R:3 dft_energy_ryd=-469.33683569 molecule_idx=2921 crystal_idx=2541 pbc="F F F" H 19.68408406 17.78654057 -18.75400860 H 19.73958181 19.69306719 -20.57813308 C 20.46062596 18.54606162 -18.82366170 C 20.49113971 19.56988465 -19.80015969 S 20.76804678 21.99788928 -21.77630597 C 21.53951027 18.61698071 -17.96044808 C 21.59325652 20.40705329 -19.66937698 S 21.55569039 23.69524864 -22.55564304 H 21.76011949 17.96497646 -17.11875098 C 21.99075711 21.57934840 -20.45271761 H 21.99168689 25.82576430 -24.30362559 S 22.59150322 19.91615221 -18.33278895 C 22.73432534 23.02695214 -23.81544179 C 22.78462622 25.37696380 -24.89960114 O 23.00676753 22.23523077 -20.26418216 O 23.06716705 21.84917453 -23.85090306 H 23.29537330 27.08094235 -26.22421153 C 23.20769151 24.06243975 -24.73533134 C 23.47416130 26.04705381 -25.93683635 C 24.40800601 25.23402219 -26.55345987 S 24.45693452 23.66253868 -25.87580571 H 25.06283593 25.48960568 -27.38249775 15 Lattice="23.970114000000002 0.0 0.0 0.0 23.970114000000002 0.0 0.0 0.0 23.970114000000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-203.7112801 molecule_idx=2922 crystal_idx=2542 pbc="F F F" N 9.92233298 13.50387682 -11.20309111 H 10.00097705 11.37285907 -10.84440612 C 10.43803182 12.28892215 -11.23017580 H 10.67621442 15.39256050 -11.92513121 C 10.85529273 14.32769617 -11.81657569 H 11.48208006 10.28211426 -13.78047478 N 11.67773181 12.30266355 -11.84355401 C 11.95426581 13.61134571 -12.22908036 C 12.31038984 10.25945476 -13.07912764 N 12.48021447 11.20660446 -12.08833358 H 12.88053152 13.86582889 -12.73006109 N 13.28087452 9.37142731 -13.01416294 C 13.62758588 10.83027691 -11.41629516 H 14.02913968 11.38377576 -10.57391893 N 14.12053491 9.73679116 -11.96180913 28 Lattice="36.8966178 0.0 0.0 0.0 36.8966178 0.0 0.0 0.0 36.8966178" Properties=species:S:1:pos:R:3 dft_energy_ryd=-256.5032014 molecule_idx=2923 crystal_idx=2543 pbc="F F F" H 14.38383732 21.33256093 -18.29563305 H 14.50488060 19.67687632 -18.96719382 C 15.02272654 20.63717500 -18.85783040 H 15.22067682 21.05627791 -19.86497995 N 16.26344085 20.43047165 -18.10260941 H 16.32476706 22.40247411 -17.37966046 C 16.97614013 21.71276676 -17.93346410 N 17.07544584 19.50809408 -18.83682803 H 17.23370216 22.16303858 -18.91265913 H 17.41515424 19.53601549 -16.26689222 H 17.89969385 21.55231579 -17.36326444 C 17.98909566 18.92566512 -18.10473029 H 18.06334578 18.40822315 -20.57777887 N 18.21462418 19.15385007 -16.77066125 N 18.65825997 17.72027974 -20.11921343 H 18.80874632 18.46557275 -16.31169643 C 18.89078272 17.95641015 -18.78762823 H 18.99545383 15.31904751 -19.50805730 H 19.45754556 17.33912513 -20.62446146 H 19.68422464 14.72726537 -17.96109448 N 19.81180181 17.38292741 -18.05804909 C 19.92653015 15.17310046 -18.94619441 H 20.58049520 14.48625502 -19.50081232 N 20.62665636 16.46429052 -18.79452211 H 21.69788632 15.86458028 -17.03949862 C 21.87818312 16.27887272 -18.05189304 H 22.38412623 17.24668174 -17.95422025 H 22.51977595 15.58778550 -18.61647254 31 Lattice="31.38568776 0.0 0.0 0.0 31.38568776 0.0 0.0 0.0 31.38568776" Properties=species:S:1:pos:R:3 dft_energy_ryd=-260.17909293 molecule_idx=2924 crystal_idx=2544 pbc="F F F" H 13.41125163 15.02130732 -14.17113514 H 13.64781969 13.61126849 -15.22512449 C 14.17574842 14.37775709 -14.63860131 H 14.36936969 15.74453596 -16.32914564 H 14.41178451 13.14969416 -12.85940635 H 14.73607007 18.01669770 -16.18600662 H 14.76458906 14.30188558 -17.99850629 H 14.99424083 16.92776028 -14.25870563 C 15.01630832 15.24695630 -15.58883072 C 15.04449136 13.73231964 -13.54644079 H 15.13182023 15.43318290 -12.20396143 O 15.53234738 16.74099596 -18.37173703 H 15.61438288 18.78632032 -18.40856200 H 15.74757555 13.03090260 -14.02156243 C 15.76596110 16.31760930 -14.77181725 C 15.81867025 18.13004175 -16.36860628 C 15.82994720 14.39717903 -17.71388737 C 15.83615217 14.79722276 -12.76911011 O 15.97013031 14.40912094 -16.28722629 C 16.09060689 17.95876585 -17.85692938 H 16.11477436 19.14922014 -16.05786342 H 16.36245544 13.49591950 -18.05414431 C 16.42810513 15.60891225 -18.42211022 H 16.49602855 14.31826006 -12.03030119 O 16.57280177 17.18004880 -15.59612512 H 16.58973850 15.34946934 -19.48606742 C 16.66752565 15.68190546 -13.71614668 H 17.17860510 18.00143533 -18.04115548 H 17.18298220 16.47845288 -13.16004156 H 17.39649245 15.85650615 -17.96090777 H 17.43082485 15.07794765 -14.22943593 45 Lattice="43.33782852 0.0 0.0 0.0 43.33782852 0.0 0.0 0.0 43.33782852" Properties=species:S:1:pos:R:3 dft_energy_ryd=-542.07000688 molecule_idx=2925 crystal_idx=2545 pbc="F F F" H 18.96849294 19.51139569 -23.51639398 H 19.38813563 17.92538715 -22.82630263 H 19.60112736 18.20606338 -24.57183318 C 19.67101953 18.66966315 -23.57823197 S 19.73594893 21.72992099 -21.55120044 H 19.96563021 23.70387033 -19.45110851 S 20.13988669 19.89573117 -20.69180430 H 20.38748387 27.56035303 -22.36524003 H 20.45427106 17.06123746 -21.27936583 H 20.68645096 21.02282191 -24.45930777 H 20.85038110 27.25297350 -19.75156299 C 21.01753871 23.46583402 -19.25570299 H 21.06983738 22.44785882 -18.84083977 H 21.03599818 26.32893205 -23.47818357 C 21.10881497 19.19416443 -23.39433237 H 21.31846249 19.68877001 -25.47495902 C 21.25103868 26.90529845 -22.56730989 C 21.41219632 20.19858444 -24.50598539 S 21.36963709 23.66850427 -22.95747350 H 21.40663638 24.16271622 -18.50185852 C 21.45590447 22.40233101 -21.59601358 C 21.49351804 19.58554781 -21.89048742 C 21.50696841 17.11813694 -20.97947725 C 21.53187461 26.01531969 -21.38557270 C 21.57380005 24.68024317 -21.50475193 H 21.55768692 17.32171231 -19.90008917 C 21.76127915 26.71903740 -20.07138627 C 21.85447902 23.53039727 -20.53632259 H 21.97485284 16.14488935 -21.18297046 H 22.05455330 26.03333017 -19.26902740 C 22.09620728 18.03903905 -23.26301200 H 22.10921308 27.56553229 -22.77710071 C 22.28099331 18.20397911 -21.75589570 H 22.42459022 20.60819016 -24.41400511 H 22.55079235 27.48169620 -20.17742129 S 22.63588115 21.01724969 -21.69974498 S 22.76265195 17.02492490 -24.33572284 C 23.35535566 23.50277213 -20.19258713 H 23.60195933 22.62213567 -19.58487102 H 23.60363778 24.40928713 -19.62312379 H 23.78078731 18.50574621 -20.21332145 C 23.73515810 18.22974956 -21.27576849 H 23.96743972 23.49169130 -21.10519607 H 24.16568049 17.22743157 -21.40882422 H 24.34283122 18.93663386 -21.85539423 16 Lattice="22.810001760000002 0.0 0.0 0.0 22.810001760000002 0.0 0.0 0.0 22.810001760000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-137.45386594 molecule_idx=2926 crystal_idx=2546 pbc="F F F" H 10.20876970 8.95385096 -10.83917686 H 10.52100702 10.02734765 -9.42899839 O 10.53497543 12.25347169 -9.82630947 H 10.69376709 14.58372753 -10.70517475 C 10.95949559 9.57997223 -10.32681493 C 11.13562984 11.96533573 -10.88058931 H 11.23086608 9.70058299 -13.09960874 C 11.28523188 14.32042720 -11.58347422 N 11.41475681 10.64858435 -11.21363231 C 11.59264863 13.03931241 -11.82102839 H 11.61523216 15.11413843 -12.25429170 H 11.81352368 8.93840097 -10.05476914 C 12.00173083 10.16496071 -12.45898601 H 12.18474947 12.78971954 -12.70010704 H 12.49111389 10.96409032 -13.01955460 H 12.75643178 9.39600723 -12.22741407 9 Lattice="17.0357418 0.0 0.0 0.0 17.0357418 0.0 0.0 0.0 17.0357418" Properties=species:S:1:pos:R:3 dft_energy_ryd=-122.2733868 molecule_idx=2927 crystal_idx=2547 pbc="F F F" H 6.91660542 7.32764030 -9.84756502 N 7.59058420 9.21510309 -9.27427899 C 7.64440651 7.87049072 -9.23794256 N 8.51195466 7.12979374 -8.52408136 C 8.51820068 9.81788672 -8.50684756 H 8.52681905 10.91147324 -8.50648441 C 9.37968446 7.85764574 -7.79666754 N 9.43894283 9.20148713 -7.74236012 H 10.10704235 7.30271945 -7.19801260 20 Lattice="25.45049808 0.0 0.0 0.0 25.45049808 0.0 0.0 0.0 25.45049808" Properties=species:S:1:pos:R:3 dft_energy_ryd=-243.33781492 molecule_idx=2928 crystal_idx=2548 pbc="F F F" O 10.57650135 11.12520419 -11.56847948 H 11.12405524 11.28324878 -14.31824134 H 11.16106739 13.67858560 -11.34822948 C 11.39768916 11.69772072 -12.28348518 C 11.85003070 13.09620662 -11.96105769 C 11.91653597 11.07626525 -13.57495772 H 11.94403748 9.98599907 -13.44794162 H 12.48443682 13.46262539 -14.98254228 H 12.64154781 14.92285149 -12.91289178 C 12.77683861 13.83995534 -12.90266254 O 12.89159493 15.29506795 -10.44123087 C 13.20568171 13.17583148 -14.19981672 C 13.25143425 11.64297852 -14.08621451 C 13.32416507 13.30793881 -11.60049270 H 13.48649632 11.20810477 -15.06690715 N 13.60901320 14.28531298 -10.52098956 H 14.01859325 12.47361382 -11.56043409 H 14.07049240 11.33887722 -13.41583076 H 14.18547764 13.56641560 -14.51186283 O 14.56702477 14.01991039 -9.77844567 15 Lattice="26.77026996 0.0 0.0 0.0 26.77026996 0.0 0.0 0.0 26.77026996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-203.92830287 molecule_idx=2929 crystal_idx=2549 pbc="F F F" H 11.72810240 11.97263062 -16.10432728 C 12.26312349 12.34016323 -15.23279907 N 12.41260390 13.61531046 -14.91150277 H 12.89249873 10.46028951 -14.37436503 N 12.86395428 11.47465044 -14.33127472 H 12.90046547 16.19943794 -13.94348805 C 13.15368989 13.57782163 -13.73487245 N 13.42141021 15.91286805 -13.12384898 C 13.44927929 12.25883283 -13.35167476 C 13.64447261 14.59413465 -12.88342876 H 13.80275970 16.60094220 -12.48576789 N 14.14749076 11.86485254 -12.27029914 N 14.35736576 14.24234441 -11.78780126 C 14.56209066 12.92723361 -11.55206648 H 15.14276682 12.70056184 -10.65455723 13 Lattice="22.097698559999998 0.0 0.0 0.0 22.097698559999998 0.0 0.0 0.0 22.097698559999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-174.35215798 molecule_idx=2930 crystal_idx=2550 pbc="F F F" H 8.99652719 10.57696128 -13.09505989 O 9.47524186 12.72411734 -11.29969280 C 9.83615670 10.55293477 -12.40470158 C 10.10044455 11.67526710 -11.43846975 C 10.77935501 9.61300393 -12.24157556 H 10.91402193 8.66905804 -12.76306117 N 11.24060901 11.29867615 -10.70816932 H 11.38400227 13.07824448 -9.66048351 H 11.65549694 11.61624515 -8.66176200 C 11.71809093 10.05682938 -11.15179034 C 11.84162294 12.08309254 -9.63915018 O 12.71318625 9.47950504 -10.71863230 H 12.92459972 12.15542010 -9.79680681 39 Lattice="42.70718088 0.0 0.0 0.0 42.70718088 0.0 0.0 0.0 42.70718088" Properties=species:S:1:pos:R:3 dft_energy_ryd=-452.11378897 molecule_idx=2931 crystal_idx=2551 pbc="F F F" H -24.61451352 20.49233683 17.94880695 H -24.53008831 22.25158831 18.18203656 H -24.30040835 21.55835426 16.55850691 C -24.09438453 21.40732266 17.62718656 H -23.49559706 24.42781056 24.53802745 H -23.15279386 22.01776534 24.17414814 H -22.82089846 20.14396455 19.69571492 H -22.78030641 21.88302204 19.96794024 O -22.46435541 19.19331648 23.55308302 O -22.59048994 24.66077645 24.26169984 C -22.58829198 21.29975874 17.89360525 H -22.47421964 20.53768464 21.67837721 H -22.66969648 19.22288695 24.51367267 C -22.31226714 21.07261220 19.38440315 H -22.16659563 20.46846401 17.30707074 H -22.07925767 22.21784480 17.56106219 C -22.07937780 22.24744138 24.00512671 H -21.73994258 23.42979144 25.74718815 O -21.85273821 20.57503931 25.76002870 C -21.72777205 23.57695376 24.65049035 O -21.79603210 22.28284017 22.59209448 C -21.56072110 20.92816985 22.14200145 C -21.31334885 20.04488882 23.39055298 C -21.24619570 21.07532277 24.54472069 H -21.15195846 20.14624460 26.28240139 C -20.85419201 20.99239657 19.77480361 H -20.71509944 23.86897228 24.33996357 H -20.39703162 19.44696975 23.30548204 N -20.51698090 20.94371711 21.11647300 H -20.20692313 21.38260510 24.70967575 H -20.07870840 21.01896085 17.78213962 C -19.84896209 20.98477875 18.84309772 C -19.13229329 21.06267535 21.54349489 O -18.89899495 21.21834356 22.75172003 C -18.49789031 20.92487201 19.30505699 N -18.15621969 20.97257235 20.58892112 H -17.65629195 20.91180012 17.40823842 N -17.48089954 20.80113639 18.39879099 H -16.53045480 20.88119250 18.74538913 20 Lattice="27.93398076 0.0 0.0 0.0 27.93398076 0.0 0.0 0.0 27.93398076" Properties=species:S:1:pos:R:3 dft_energy_ryd=-241.14194559 molecule_idx=2932 crystal_idx=2552 pbc="F F F" H 10.89699623 14.01233600 -15.42434889 H 10.86293625 15.70448849 -16.02993805 H 10.92285069 15.38819306 -14.25686615 C 11.24647460 15.04095688 -15.24904412 S 12.66050141 13.05545563 -13.57642539 O 12.69140993 15.11689934 -15.35677095 C 13.42604716 14.28029213 -14.58957217 H 13.76410988 11.74941348 -11.01088512 H 14.22825254 13.47356238 -11.07792605 C 14.30442378 12.46819872 -13.00552102 C 14.44105104 12.47440572 -11.48154399 H 14.41989419 11.44778198 -13.39912781 C 14.79684169 14.34248445 -14.56845330 H 15.33424532 16.35756293 -15.13922858 C 15.37302829 13.35714453 -13.68618444 H 15.48051136 12.21054403 -11.24016487 H 15.56577498 15.14984249 -16.42039846 C 15.63753720 15.31840785 -15.33504360 O 16.57864259 13.18169231 -13.44014348 H 16.68388884 15.18575568 -15.02783153 18 Lattice="28.61188596 0.0 0.0 0.0 28.61188596 0.0 0.0 0.0 28.61188596" Properties=species:S:1:pos:R:3 dft_energy_ryd=-273.22323369 molecule_idx=2933 crystal_idx=2553 pbc="F F F" H 11.64693231 12.57459918 -15.74636323 H 11.61183478 13.13250061 -17.45969174 O 11.97634332 15.35683687 -15.47286906 C 12.25047008 12.92459754 -16.59408311 H 13.02481939 12.19126895 -16.85795931 S 13.03920338 14.49828533 -16.10511988 H 13.31296686 13.11966725 -14.14561656 H 13.81242762 15.48935267 -13.43808013 C 14.00863767 13.74605137 -14.72574984 C 14.60079110 14.86337432 -13.88368145 H 14.79700172 13.12007168 -15.17134715 H 15.29646185 15.48975797 -14.46381285 S 15.57024612 14.11112855 -12.50432275 H 15.58460207 16.41815550 -11.75146678 C 16.35895311 15.68483335 -12.01534262 O 16.63308312 13.25260912 -13.13655548 H 16.99758958 15.47693097 -11.14973237 H 16.96249190 16.03483472 -12.86306154 19 Lattice="34.093392480000006 0.0 0.0 0.0 34.093392480000006 0.0 0.0 0.0 34.093392480000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-355.71482445 molecule_idx=2934 crystal_idx=2554 pbc="F F F" N 15.93398635 13.51280927 -19.66856795 N 16.13115089 12.16916390 -19.57867272 S 16.31340371 15.87392018 -18.55645795 H 16.40694973 18.46417374 -18.51138378 H 16.43626927 20.81959242 -17.75860999 C 16.48586546 14.14522184 -18.63138142 C 16.77668945 18.70515175 -17.51365705 N 16.79091294 11.76059569 -18.54821337 C 16.79765642 20.03524323 -17.09384043 C 17.22019795 16.25182862 -17.02901806 C 17.24141423 17.68966356 -16.65804130 S 17.25621175 13.05185748 -17.54135026 C 17.28003204 20.36049279 -15.81968946 H 17.29208293 21.40018517 -15.49371109 C 17.73730451 18.02456982 -15.38244533 C 17.75078655 19.35437801 -14.96520593 O 17.74121543 15.36139310 -16.35670377 H 18.09912164 17.22569250 -14.73631744 H 18.12585949 19.61117770 -13.97384343 24 Lattice="33.486876360000004 0.0 0.0 0.0 33.486876360000004 0.0 0.0 0.0 33.486876360000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-386.33047007 molecule_idx=2935 crystal_idx=2555 pbc="F F F" H 12.79432787 18.91977589 -16.23191882 H 13.10940073 19.45823053 -17.88847135 C 13.53175828 19.41904447 -16.87388060 H 13.73409823 20.43374175 -16.51942854 O 14.56042051 17.30730610 -17.17271729 O 14.79356925 14.59592960 -15.75642955 C 14.81618693 18.63478989 -16.91464076 H 15.35486069 15.57439391 -17.85050450 C 15.74205285 16.47346640 -17.36426038 N 15.84364983 15.09785048 -15.33845005 O 15.94403185 19.08932380 -16.76318874 N 16.40432805 16.12944394 -16.12790619 H 16.48135783 16.99606211 -17.97977613 O 16.44967504 14.79961418 -14.30272077 C 17.65674146 16.70568397 -15.70981317 H 17.69072328 16.78723625 -14.62041984 H 17.74342757 17.67725539 -16.20795854 O 18.80304181 15.85547251 -16.04049588 O 18.71280747 16.63847740 -18.19587482 C 19.23413453 15.92601785 -17.34519399 H 20.01821518 14.09261590 -18.08376640 C 20.39716140 14.99935684 -17.58829721 H 20.89358164 14.71053068 -16.65566617 H 21.09821691 15.48614935 -18.27598960 15 Lattice="20.689179839999998 0.0 0.0 0.0 20.689179839999998 0.0 0.0 0.0 20.689179839999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-210.34655501 molecule_idx=2936 crystal_idx=2556 pbc="F F F" N 8.71102698 8.51877997 -9.52126647 H 8.90796363 9.50133398 -12.04213645 N 9.00050469 8.58926184 -8.17593154 C 9.47124891 9.45834104 -10.08595458 N 9.65678033 9.76609686 -11.41000769 H 9.89109877 11.88372903 -11.65736098 N 9.89973901 9.49072039 -7.90589520 N 10.18914750 10.08007867 -9.11152973 C 10.47404151 10.94514991 -11.71300534 H 10.73407957 11.97687745 -9.10317253 H 10.87244022 10.84218067 -12.73191697 N 11.17194509 11.06892448 -9.29527199 C 11.63326487 11.00512076 -10.69885429 H 12.26277539 10.10975742 -10.79903630 H 12.25224934 11.89195329 -10.87696569 15 Lattice="24.296101200000003 0.0 0.0 0.0 24.296101200000003 0.0 0.0 0.0 24.296101200000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-177.73622316 molecule_idx=2937 crystal_idx=2557 pbc="F F F" H 9.61805097 11.61559488 -11.73323408 H 9.87383452 12.17400876 -14.10227910 C 10.61070538 11.64265427 -12.19298051 C 10.74456654 11.95476955 -13.48512334 H 11.63720137 10.28501493 -10.87951383 H 11.72798215 11.98592752 -13.95894413 H 11.70845523 11.96686941 -10.37128520 C 11.75673093 11.31175300 -11.25977992 H 12.08604557 13.76301515 -11.77660248 N 13.08329273 11.41928930 -11.85189856 N 13.10388982 13.73676176 -11.71406462 H 13.59168428 14.59083506 -11.96650984 H 13.56768201 10.58090645 -12.15582630 C 13.76741070 12.58395978 -12.07240993 S 15.32732512 12.59349748 -12.68440560 22 Lattice="34.12980144 0.0 0.0 0.0 34.12980144 0.0 0.0 0.0 34.12980144" Properties=species:S:1:pos:R:3 dft_energy_ryd=-297.55380038 molecule_idx=2938 crystal_idx=2558 pbc="F F F" S 16.22345877 15.19665386 -15.32480714 H 16.02137820 14.41145457 -19.96525627 C 16.77352786 16.27496792 -16.60748027 H 16.46894748 20.00291616 -15.46204101 N 16.88754980 15.67762241 -17.81113504 N 17.02624737 17.56122036 -16.31045726 H 15.60660160 17.20548923 -14.11871233 C 16.22217473 16.32448467 -13.90348244 H 15.79407499 15.75548738 -13.06841834 C 17.08055932 14.55468670 -20.21848816 H 17.69325657 13.91316321 -19.57155215 H 17.26337176 14.33717050 -21.27651518 C 17.52189389 20.10598762 -15.75851669 H 18.14542026 19.53375286 -15.05887366 H 17.82158487 21.15899600 -15.78173234 C 17.31218499 16.47137482 -18.80757954 C 17.44716441 18.31862252 -17.34058142 H 17.24389094 16.64201740 -13.66289057 O 17.45429732 15.94997318 -20.05570815 O 17.71688243 19.63404182 -17.11739046 C 17.62303962 17.82853269 -18.63701167 H 17.96645278 18.45534400 -19.45532978 30 Lattice="39.32786844 0.0 0.0 0.0 39.32786844 0.0 0.0 0.0 39.32786844" Properties=species:S:1:pos:R:3 dft_energy_ryd=-491.35635133 molecule_idx=2939 crystal_idx=2559 pbc="F F F" N 17.78621657 18.24073855 -17.26973848 O 17.17791237 20.48583367 -16.79106342 N 17.88882665 19.57660254 -17.52717778 N 18.49489440 17.60681056 -18.17746032 H 17.37340015 21.78415744 -15.24063317 H 18.36355020 20.28070346 -15.06310081 C 18.02863225 21.06988605 -15.75090521 C 18.67635734 19.83474569 -18.60956117 C 19.05629690 18.54013193 -19.02217655 N 18.89934463 22.35210091 -19.06344084 H 19.29443403 22.78007739 -23.12381712 C 19.11930092 21.00909102 -19.28044744 H 18.87438564 21.59567563 -16.21610819 N 19.53338013 23.03239607 -19.99416271 C 19.89233944 18.42877883 -20.16916452 C 20.28028182 22.29438930 -23.11302399 H 20.20920339 21.20789358 -23.26721877 H 20.94329687 22.74308157 -23.86010540 C 19.95812613 20.84602039 -20.40159065 O 20.19297699 16.06566802 -20.71346176 N 20.43067939 17.40211095 -20.88757299 C 20.35811113 19.56184780 -20.86774718 N 20.17132349 22.13402088 -20.79646445 O 20.94815787 22.57026835 -21.83587941 H 20.94695330 14.40642978 -19.82537902 H 21.19057264 15.90969224 -18.86125677 C 21.22499967 15.46484964 -19.86593673 N 21.16580605 17.84309051 -21.94883263 N 21.12606983 19.15695106 -21.93799863 H 22.21044926 15.59223561 -20.33485342 28 Lattice="41.40307332 0.0 0.0 0.0 41.40307332 0.0 0.0 0.0 41.40307332" Properties=species:S:1:pos:R:3 dft_energy_ryd=-579.85203754 molecule_idx=2940 crystal_idx=2560 pbc="F F F" H 18.50775273 17.65473344 -18.09715292 H 18.91056419 18.44658974 -16.53237870 C 19.31191083 18.08705886 -17.48746387 S 19.48008883 18.05573129 -20.58954423 N 19.80608539 19.27644408 -18.20532512 C 19.95012844 19.29571291 -19.58713278 H 20.08060120 16.22018076 -16.71018094 H 20.12800929 23.83818790 -24.68404206 S 20.22158141 20.67861066 -15.90923293 C 20.24757697 20.40450481 -17.53301549 C 20.44852249 17.08640576 -17.27572225 S 20.49861632 19.79515477 -22.71714250 C 20.55845887 20.54435896 -20.03348235 H 20.55793454 24.65638747 -23.15014868 H 20.83437818 16.73592314 -18.24216061 C 20.83385584 20.84795204 -21.35883226 S 20.89369935 21.59715644 -18.67517138 C 20.94378850 24.30590678 -24.11658842 C 21.14473575 20.98780729 -23.85929735 S 21.17072963 20.71370271 -25.48307909 H 21.26430119 17.55412536 -16.70826808 H 21.31170882 25.17213258 -24.68212886 C 21.44218508 22.09659702 -21.80518229 N 21.58622758 22.11586841 -23.18699008 S 21.91222180 23.33657598 -20.80276831 C 22.08040088 23.30525492 -23.90484826 H 22.48174998 22.94572830 -24.85993411 H 22.88455751 23.73757930 -23.29515774 12 Lattice="24.89616108 0.0 0.0 0.0 24.89616108 0.0 0.0 0.0 24.89616108" Properties=species:S:1:pos:R:3 dft_energy_ryd=-304.31412917 molecule_idx=2941 crystal_idx=2561 pbc="F F F" H 9.97522898 12.44649298 -13.08052121 N 10.91928274 12.44649298 -12.70049515 N 11.12616264 12.44649297 -11.36094809 C 12.11377173 12.44649298 -13.36626638 N 12.13539815 12.44649298 -14.75507204 O 12.45653412 12.44649297 -8.99880276 C 12.45996607 12.44649297 -11.31301027 N 13.16293112 12.44649297 -10.01535774 N 13.12650002 12.44649298 -12.49966229 N 13.26510401 12.44649299 -15.29055534 N 14.21751024 12.44649300 -15.92038705 O 14.39952594 12.44649298 -10.05683751 17 Lattice="24.16210776 0.0 0.0 0.0 24.16210776 0.0 0.0 0.0 24.16210776" Properties=species:S:1:pos:R:3 dft_energy_ryd=-152.22064914 molecule_idx=2942 crystal_idx=2562 pbc="F F F" H 10.09679784 10.28971328 -11.44525563 H 10.12959903 12.06947270 -14.37799330 H 10.14131711 10.31466926 -13.99318835 C 10.75499717 11.22193954 -14.05414127 C 10.91549134 10.99426460 -11.52023242 N 11.34959814 11.47641461 -12.75576425 H 11.55492683 11.08992015 -14.79492976 C 11.70274908 11.54434494 -10.55759489 H 11.70288148 11.40818703 -9.48303117 C 12.41295880 12.36242747 -12.58367689 N 12.62759447 12.37795813 -11.19922084 N 12.99993746 12.99288407 -13.56111946 H 13.44204750 14.28702035 -10.87792364 H 13.51711854 13.16291338 -9.48851457 C 13.61031819 13.23965209 -10.57815573 H 13.76848279 13.57472230 -13.21590785 H 14.63326004 12.95357190 -10.87342577 32 Lattice="49.49745192 0.0 0.0 0.0 49.49745192 0.0 0.0 0.0 49.49745192" Properties=species:S:1:pos:R:3 dft_energy_ryd=-410.8985497 molecule_idx=2943 crystal_idx=2563 pbc="F F F" H 17.65960712 21.48280421 26.09337608 O 18.19422466 22.22990764 26.43857240 C 19.41584151 22.15217601 25.81144236 O 19.68725831 21.27641848 25.00032386 H 19.86340655 24.22386271 25.92604505 H 20.32479188 23.31340531 27.35368499 C 20.32487898 23.27680052 26.25284587 H 21.69599731 23.10880282 24.59738298 C 21.74110816 23.14681068 25.69754188 H 22.14811630 25.27965933 25.87352776 H 22.18329833 22.19522859 26.02798693 C 22.61183981 24.31681518 26.14933548 H 22.72607326 24.32961298 27.24492230 N 23.92705564 24.21437702 25.52762148 H 24.02974387 23.50801046 24.80183600 S 24.75447654 26.45821555 26.73216899 C 24.89092964 25.18052591 25.65334470 H 25.92994066 24.28714043 24.11297534 N 25.97693326 25.00345517 24.83492375 H 26.61013176 26.99058176 24.69008979 C 27.05192409 25.98152211 24.70897332 H 27.19138046 25.71682184 22.56099712 H 27.70439355 25.94277481 25.59769166 C 27.85531149 25.70753069 23.43964332 H 28.30941604 24.70576303 23.48197139 H 28.52351729 27.75597989 23.10879829 C 28.95453720 26.75247821 23.26148266 H 29.57677025 26.83583340 24.16699763 O 29.71581318 25.54631476 21.27750815 C 29.86065917 26.45089792 22.08936572 O 30.90833145 27.33972264 22.02902749 H 31.44226539 27.07972301 21.24756836 48 Lattice="42.31816596 0.0 0.0 0.0 42.31816596 0.0 0.0 0.0 42.31816596" Properties=species:S:1:pos:R:3 dft_energy_ryd=-562.92599191 molecule_idx=2944 crystal_idx=2564 pbc="F F F" H 17.64832799 18.43852468 -17.89339106 H 18.38364643 22.19147825 -22.25343396 H 18.40567478 18.98936699 -20.19562204 H 18.60943648 20.73380700 -18.35067946 H 18.66003211 17.26145750 -19.82259442 C 18.72605228 18.57246466 -18.09194486 H 18.84893230 20.21434460 -16.66052654 H 18.86662758 20.50872490 -22.67705437 C 18.97346654 18.28556441 -19.57339851 C 19.11567866 20.00131085 -17.70550187 C 19.17547002 21.43500707 -22.16168666 H 19.27818730 17.85383856 -17.46781271 O 19.36654270 21.15582042 -20.74295792 H 19.92543359 25.83862175 -21.98194717 H 20.06502980 25.51730539 -20.20563242 O 20.35544014 23.87062138 -21.37069335 H 20.36130333 22.06529855 -24.91791394 C 20.48124380 25.31112099 -21.19661904 H 20.57242989 20.41052645 -24.28934548 C 20.54470594 21.89342709 -22.73777470 C 20.70109917 23.41222790 -22.60963554 S 20.73042743 18.31319792 -20.09430225 C 20.79027721 21.13542407 -20.44670005 C 20.89064648 21.45747672 -24.17200414 S 20.91560478 20.29236870 -17.76703807 O 21.06320638 24.16225683 -23.51375877 H 21.04711864 22.07576194 -19.93226665 H 21.23430134 19.99919526 -22.14064450 C 21.28726863 19.98087824 -19.54783139 C 21.42979309 21.03885454 -21.81282749 H 21.53955531 25.60088193 -21.24862696 C 22.41705598 21.57610773 -24.42804534 H 22.65997220 22.64900689 -24.51211057 H 22.69645723 21.10474409 -25.37917506 C 22.85139852 20.03771367 -19.59449772 C 22.94184784 21.20362073 -21.88050384 H 23.02870193 22.84970111 -20.44170295 H 23.15241573 20.95118758 -19.05567076 H 23.20907126 23.37988054 -22.12983472 H 23.24991250 19.18088571 -19.03579041 C 23.34871128 21.01488011 -23.35502565 O 23.40948566 18.77634095 -21.57221713 C 23.46011299 22.58418533 -21.41607801 C 23.53638984 20.07666465 -20.97431929 H 23.98351983 18.78993089 -22.36420860 O 24.40935579 20.46050224 -23.66123134 H 24.55410527 22.55138785 -21.31774810 H 24.60467295 20.30225121 -20.80582146 14 Lattice="20.36922552 0.0 0.0 0.0 20.36922552 0.0 0.0 0.0 20.36922552" Properties=species:S:1:pos:R:3 dft_energy_ryd=-195.65109897 molecule_idx=2945 crystal_idx=2565 pbc="F F F" H 8.26145839 10.47400869 -11.38073787 H 9.10312777 10.96606055 -8.50566286 N 9.12666604 9.95168636 -11.24271519 H 10.57714624 9.63206904 -12.32488853 H 8.90105883 9.06614780 -10.77995798 H 10.15020101 8.78385727 -7.84268556 O 9.85094985 9.01601139 -8.73732218 C 9.98761728 10.44503104 -8.91295078 H 9.95428306 11.77779862 -10.59307751 C 10.09930645 10.70047729 -10.41874187 H 10.89821423 10.82687493 -8.42702429 C 11.53477340 10.39674723 -10.92623258 O 11.55357640 9.77499218 -12.12904004 O 12.54229030 10.72890674 -10.31963188 12 Lattice="22.715592479999998 0.0 0.0 0.0 22.715592479999998 0.0 0.0 0.0 22.715592479999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-162.83977704 molecule_idx=2946 crystal_idx=2566 pbc="F F F" O 8.31250224 10.31821952 -11.85321983 O 7.98644224 11.99950465 -10.37741341 C 8.76950091 11.32024584 -11.02100496 C 10.20504271 11.47420835 -10.99797546 C 11.41130427 11.61528066 -10.96958031 C 12.85506446 11.80897042 -10.94621810 H 13.23811620 11.29221578 -12.90348384 H 9.08027683 9.87180545 -12.26641862 H 13.22634231 11.49611069 -9.95608500 H 13.05024373 12.89796539 -11.02797078 N 13.52783194 10.98325522 -11.97234438 H 14.53922496 11.12411069 -11.91017802 12 Lattice="21.436410239999997 0.0 0.0 0.0 21.436410239999997 0.0 0.0 0.0 21.436410239999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-239.26471719 molecule_idx=2947 crystal_idx=2567 pbc="F F F" S 8.70502062 10.38312348 -8.41220095 H 9.00829623 8.86527060 -10.92416747 C 9.74750901 9.65674104 -10.85869697 C 9.74816018 10.50782882 -9.69392172 C 10.66972447 9.84624619 -11.84092012 H 10.72578083 9.22856557 -12.73498708 N 10.74291804 11.49781918 -9.71072815 H 10.77970961 12.11540120 -8.89892503 N 11.61239881 10.84640804 -11.75087606 C 11.69845126 11.72923083 -10.68267513 H 12.31002641 10.98093906 -12.47806627 S 12.83782433 12.92824579 -10.59965472 30 Lattice="31.44659868 0.0 0.0 0.0 31.44659868 0.0 0.0 0.0 31.44659868" Properties=species:S:1:pos:R:3 dft_energy_ryd=-329.92118897 molecule_idx=2948 crystal_idx=2568 pbc="F F F" H 13.50010406 13.28449172 -15.23007322 H 13.91202783 16.53459679 -16.98160090 H 14.39384971 18.20784976 -15.18012181 H 14.44186533 11.74462819 -15.36998805 C 14.49917446 12.83555239 -15.31038257 H 14.52549465 18.97386998 -16.75678618 H 14.60780914 16.31182506 -14.32263565 N 14.86393533 15.45377597 -14.80985710 C 14.94874703 16.85870206 -16.80990651 C 14.99710502 18.22389000 -16.10522516 N 15.14809789 13.29944270 -16.54231786 C 15.36534076 13.21487056 -14.09764199 N 15.37847775 12.43805674 -17.57755627 H 15.43779456 16.92815176 -17.79205544 N 15.45911195 14.57466417 -13.88877613 C 15.68519208 15.75063063 -16.01816324 C 15.71125809 14.49794999 -16.85494327 O 15.95789653 12.39233977 -13.39781992 N 16.04418999 13.11159059 -18.47301438 N 16.27440964 14.39313139 -18.05794877 H 16.23133173 14.89132167 -13.29536755 H 16.44665918 19.59118473 -15.22928094 C 16.43857844 18.63258148 -15.76806509 H 16.62944760 17.43811216 -13.96940816 H 16.99632994 18.78048821 -16.70762948 C 17.13173344 16.20268189 -15.69171948 C 17.14142838 17.54333582 -14.94390632 H 17.64064491 15.41730168 -15.11180658 H 17.67280459 16.29627512 -16.64549922 H 18.17734350 17.83489053 -14.71868633 20 Lattice="28.17106236 0.0 0.0 0.0 28.17106236 0.0 0.0 0.0 28.17106236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-287.56969715 molecule_idx=2949 crystal_idx=2569 pbc="F F F" H 12.14903565 16.51229104 -12.27498617 H 12.53993376 14.47517406 -10.86228869 C 12.72609746 15.66717819 -12.64889981 C 12.93870988 14.54696986 -11.87351328 O 13.03093995 16.85958662 -14.68932372 C 13.25259327 15.74745110 -13.96804149 H 13.49082336 16.68202507 -15.58940898 C 13.68704274 13.44608511 -12.37653251 O 13.87458348 12.37312210 -11.58851644 C 13.98887105 14.65909153 -14.49022404 C 14.20652118 13.50176946 -13.69017495 O 14.33386531 15.75099285 -16.57853869 H 14.42565266 11.72162716 -12.15946744 C 14.51013930 14.72557242 -15.84535285 C 14.95631513 12.37287671 -14.21654465 O 15.16781009 11.32963101 -13.51897701 C 15.25453579 13.56607922 -16.35392626 C 15.46717173 12.46567883 -15.59039673 H 15.62451212 13.64407384 -17.37714409 H 16.02439961 11.60227737 -15.95729581 12 Lattice="20.290004279999998 0.0 0.0 0.0 20.290004279999998 0.0 0.0 0.0 20.290004279999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-269.47259759 molecule_idx=2950 crystal_idx=2570 pbc="F F F" H 8.54491540 8.85062194 -10.34496857 O 8.92889109 10.26697074 -8.26470330 H 9.42788896 9.06332141 -11.89868378 C 9.52082760 9.02732811 -10.80834815 C 9.67623480 10.80244031 -9.07778747 N 9.99329638 10.32509664 -10.35107971 N 10.88837743 11.02051021 -11.11042230 H 10.26689895 7.50916496 -9.12940449 S 10.64011508 7.62445624 -10.42540406 S 10.59137522 12.35639368 -8.90113838 C 11.27215080 12.09565464 -10.48228726 H 11.97837315 12.78738598 -10.93511737 12 Lattice="20.290004279999998 0.0 0.0 0.0 20.290004279999998 0.0 0.0 0.0 20.290004279999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-269.47259759 molecule_idx=2951 crystal_idx=2570 pbc="F F F" H 8.30985099 7.50083816 -9.35310677 C 9.01607334 8.19256950 -9.80593688 S 9.69684892 7.93183046 -11.38708576 S 9.64810906 12.66376790 -9.86282008 H 10.02132519 12.77905918 -11.15881965 N 9.39984671 9.26771393 -9.17780184 N 10.29492776 9.96312750 -9.93714443 C 10.61198934 9.48578383 -11.21043667 C 10.76739654 11.26089603 -9.47987599 H 10.86033518 11.22490273 -8.38954036 O 11.35933305 10.02125340 -12.02352084 H 11.74330874 11.43760220 -9.94325557 13 Lattice="22.77248148 0.0 0.0 0.0 22.77248148 0.0 0.0 0.0 22.77248148" Properties=species:S:1:pos:R:3 dft_energy_ryd=-201.29651961 molecule_idx=2952 crystal_idx=2571 pbc="F F F" H 9.29848645 11.38421979 -11.61334901 H 9.77795948 11.38425368 -14.12524024 O 10.06169188 11.38428154 -9.16532162 C 10.31113582 11.38423101 -12.01603728 C 10.58024938 11.38425049 -13.38571919 C 11.17186006 11.38424846 -9.68452946 C 11.40787450 11.38424042 -11.15772782 N 11.82637583 11.38427313 -13.90434882 H 12.07136531 11.38423995 -8.01873912 O 12.33745645 11.38422627 -8.96335071 C 12.68233373 11.38426391 -11.74698370 N 12.88364650 11.38427573 -13.07930021 H 13.58484030 11.38427132 -11.13462859 29 Lattice="41.84664876 0.0 0.0 0.0 41.84664876 0.0 0.0 0.0 41.84664876" Properties=species:S:1:pos:R:3 dft_energy_ryd=-346.11605377 molecule_idx=2953 crystal_idx=2572 pbc="F F F" H 19.27191978 17.35449621 -16.57045844 H 19.72273614 15.46894601 -18.16142200 C 19.64644444 17.56260838 -17.57516904 N 19.83081419 18.85888895 -17.89363020 C 19.90647621 16.50133281 -18.46780802 H 20.25121319 24.01464576 -18.78176363 C 20.29061982 19.03461503 -19.14068832 N 20.37607777 16.68706058 -19.71681523 N 20.43628262 21.49749189 -19.37670741 C 20.60348261 23.85665296 -19.80024120 C 20.56436380 17.97760430 -20.02528325 C 20.58115961 20.29609852 -19.82908512 C 20.75227185 22.54587998 -20.24799477 H 20.78351712 25.95577413 -20.29122988 C 20.89793247 24.93584687 -20.65868704 N 21.04399080 19.94067586 -21.12641373 C 21.06659711 18.52726042 -21.31781479 C 21.20661916 22.29206598 -21.58289844 C 21.32803609 24.71286573 -21.95699162 C 21.36853168 20.95582032 -22.05487000 O 21.42450134 17.94328183 -22.33781114 C 21.49369539 23.38885562 -22.45670369 H 21.54841563 25.55377036 -22.61677907 C 21.80518885 20.70604755 -23.35263095 C 21.93094060 23.10913735 -23.78062776 H 21.92086844 19.68344741 -23.69946359 C 22.08048969 21.80063160 -24.20389627 H 22.14813447 23.94005641 -24.45374032 H 22.41695293 21.59641500 -25.22064864 28 Lattice="32.95413072 0.0 0.0 0.0 32.95413072 0.0 0.0 0.0 32.95413072" Properties=species:S:1:pos:R:3 dft_energy_ryd=-196.3318173 molecule_idx=2954 crystal_idx=2573 pbc="F F F" H 13.12660637 15.78421801 -17.10857281 H 13.52343923 17.73543222 -18.86271890 C 14.11244598 16.16903995 -17.36715001 C 14.32312372 17.25482167 -18.29954252 H 14.52738610 14.00061658 -14.63907099 C 15.31990185 15.83802003 -16.76472228 C 15.44839796 14.56805646 -14.50071064 C 15.66130469 17.65619790 -18.26784395 H 15.86504969 13.74840507 -12.55637018 C 15.90163302 15.43684633 -15.51623601 H 16.10647251 19.53670608 -19.31126252 C 16.19702071 14.43143586 -13.33892617 C 16.37326271 16.61603038 -17.47505694 C 16.45176017 18.77552867 -18.60903693 H 16.43856548 15.28330948 -19.21380557 C 17.13575322 16.19199322 -15.31961393 C 17.13980732 15.67296423 -18.46410676 C 17.34478863 17.07239976 -16.44004430 C 17.40266491 15.15392661 -13.15490685 H 17.58796196 14.84021285 -17.90574878 C 17.64369187 18.98381113 -17.89974781 C 17.87319682 16.02384675 -14.12891717 H 17.96582545 15.01663202 -12.23140486 H 17.92890649 16.25372317 -18.95944274 C 18.05034143 18.21348146 -16.75455701 H 18.23018390 19.87283823 -18.13726371 H 18.80500398 16.57054381 -13.98118915 H 18.83320719 18.61666546 -16.10973381 11 Lattice="18.22496004 0.0 0.0 0.0 18.22496004 0.0 0.0 0.0 18.22496004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-205.33343738 molecule_idx=2955 crystal_idx=2574 pbc="F F F" H 6.71977454 8.10299124 -9.71736933 H 6.86892111 10.52584214 -8.37426704 C 7.60705697 8.63907981 -9.39830231 C 7.68024092 9.88643850 -8.71026878 C 8.91603146 8.24856867 -9.58107161 N 8.94288670 10.26284010 -8.47594856 H 9.38595655 7.38948123 -10.04212124 N 9.66352132 9.25677187 -9.01030790 N 11.12571960 9.29645282 -8.96902554 O 11.62408640 10.28657869 -8.46427570 O 11.66825598 8.30740655 -9.45949365 49 Lattice="44.60272236 0.0 0.0 0.0 44.60272236 0.0 0.0 0.0 44.60272236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-370.02886916 molecule_idx=2956 crystal_idx=2575 pbc="F F F" H 17.80742625 24.09655388 24.62065956 H 17.84824571 21.90238482 25.63465069 H 18.03984161 22.91137988 23.31473470 C 18.52873199 23.37210518 24.20534597 C 18.80568936 22.26931381 25.23494381 H 18.96587954 25.86892440 23.05363693 H 19.05133849 24.54434288 21.86872071 H 19.06377822 20.69205630 23.77116478 H 19.36275975 22.70354706 26.08221547 H 19.57183532 20.23987700 25.41081827 C 19.58347965 25.01406228 22.73093195 C 19.57732605 21.06878892 24.67141419 N 19.75619462 24.08682114 23.84582466 H 20.45559565 23.37978812 23.58435354 H 20.81731068 26.34923797 21.53265451 C 20.94574631 25.51555756 22.25304227 N 20.94590688 21.43470873 24.27312094 H 21.14068000 19.93429437 22.83470896 H 21.25402872 24.06973458 20.83362983 H 21.44179612 21.79486916 25.09496732 H 21.50569389 25.90250986 23.11872040 C 21.71057425 20.32390117 23.69329354 N 21.72061208 24.40189048 21.68359501 H 21.85312798 19.48224508 24.40260374 H 22.23871150 22.54673269 22.38832558 H 22.61642816 20.92653591 20.69672831 N 22.88421202 21.79045105 22.11361885 O 22.96096007 20.35997814 19.91459851 C 23.06601370 20.82048474 23.20069755 C 23.11292013 24.74949375 21.35689425 H 23.17405176 25.63786223 20.69319607 H 23.28746947 23.21422365 19.82506791 H 23.61336421 25.02430134 22.30123837 H 23.63503607 21.26245701 24.04682548 H 23.65954376 19.97490165 22.82163573 C 23.85427052 23.57838862 20.69838662 C 24.15199180 22.38202392 21.62835494 C 24.32493926 20.39683366 20.03767885 H 24.58312543 18.76931060 18.65637302 H 24.75838168 22.75564214 22.48099740 H 24.81886707 23.94286992 20.31797646 C 24.96554295 21.33213315 20.89014368 C 25.09653693 19.47980814 19.30457929 C 26.36042809 21.30557927 20.99619473 C 26.48836838 19.48656211 19.41550190 H 26.84399692 22.01868560 21.66918522 H 27.07538777 18.76938505 18.84105348 C 27.13159779 20.39620224 20.26549641 H 28.21681985 20.39282330 20.36206412 17 Lattice="27.548617319999998 0.0 0.0 0.0 27.548617319999998 0.0 0.0 0.0 27.548617319999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-199.56416828 molecule_idx=2957 crystal_idx=2576 pbc="F F F" H 11.10945606 14.46167779 -14.96879182 H 11.53086094 12.57064533 -13.39161536 C 12.11036175 14.29369253 -14.57070439 C 12.34039100 13.23058804 -13.69257021 O 12.87681867 11.15393490 -11.92225301 H 12.95233145 15.97901567 -15.62842774 C 13.14908851 15.14423377 -14.95312605 H 13.22057275 10.48218290 -11.29555585 C 13.64190001 13.02608583 -13.20043844 C 13.96981920 11.92576768 -12.25433564 C 14.45747210 14.94136300 -14.46673094 C 14.69140821 13.87001876 -13.58951651 O 15.08554177 11.69709664 -11.79101568 H 15.35124255 16.35519088 -15.66133603 N 15.48630621 15.82402688 -14.80519612 H 15.69145927 13.68140916 -13.19575384 H 16.42859238 15.45669304 -14.70625515 12 Lattice="21.773722319999997 0.0 0.0 0.0 21.773722319999997 0.0 0.0 0.0 21.773722319999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-136.10779653 molecule_idx=2958 crystal_idx=2576 pbc="F F F" H 8.31609232 10.95397663 -10.32447863 H 9.07869709 12.82778597 -11.85601291 C 9.36256243 11.04838609 -10.62974087 C 9.77694720 12.08733053 -11.46945434 N 10.19922091 10.11528072 -10.15136793 C 11.13815644 12.11846084 -11.78860684 C 11.49703471 10.24604309 -10.53363687 H 11.54507583 12.89885358 -12.43900694 H 11.99362203 8.48837444 -9.60351770 N 12.01843301 11.21317060 -11.33416737 N 12.37483083 9.31820472 -10.04227820 H 13.30758323 9.29238883 -10.43598746 29 Lattice="31.4281296 0.0 0.0 0.0 31.4281296 0.0 0.0 0.0 31.4281296" Properties=species:S:1:pos:R:3 dft_energy_ryd=-289.03998362 molecule_idx=2959 crystal_idx=2577 pbc="F F F" H 12.67211982 14.98440893 -14.62342319 H 13.23194271 15.06090084 -17.03161759 H 13.25751746 13.38758513 -15.21466360 C 13.54740080 14.42684075 -15.00758596 C 14.05524343 15.07590463 -16.29613248 H 14.21809578 15.68473660 -12.43924366 H 14.27612848 16.15185824 -16.10642150 H 14.62919017 16.43236420 -14.00372661 O 14.56531465 14.33457438 -13.99216776 H 14.80712671 14.88715309 -18.82360263 C 14.85199752 15.57745331 -13.34260727 N 15.17912459 14.32406874 -16.84292208 C 15.66447489 14.81963700 -18.13206789 H 15.73376885 16.92697026 -17.59400164 H 15.94295675 14.30078966 -16.15640555 H 16.04576474 17.05743648 -15.44527449 C 16.32133569 15.60003963 -12.92914695 H 16.36420558 14.07884197 -18.54969694 C 16.36916772 16.18026779 -18.10156939 H 16.52629927 16.50281734 -12.33219876 H 16.54268415 14.72258122 -12.30439260 H 16.56101226 16.53777505 -19.13113849 C 17.11918631 17.02355243 -15.20555189 H 17.35859101 17.88998636 -14.56872746 S 17.50044669 15.47704665 -14.31550224 O 17.62977718 16.03440509 -17.41273347 H 17.75648763 18.08127079 -16.97867809 C 17.93332362 17.09782177 -16.50271706 H 19.00778136 17.00937741 -16.28454861 8 Lattice="15.78804696 0.0 0.0 0.0 15.78804696 0.0 0.0 0.0 15.78804696" Properties=species:S:1:pos:R:3 dft_energy_ryd=-114.10518142 molecule_idx=2960 crystal_idx=2578 pbc="F F F" H 6.75997172 7.55278828 -9.32591570 N 7.02663188 8.75664320 -7.72361685 C 7.39370430 7.75633796 -8.46139042 H 7.59097890 9.67114714 -6.16542979 O 7.95993993 8.90214740 -6.63401218 N 8.45380859 6.90580526 -8.23449234 H 8.79458748 6.36077848 -9.01772440 H 9.15326100 7.22723609 -7.57030211 9 Lattice="15.01694964 0.0 0.0 0.0 15.01694964 0.0 0.0 0.0 15.01694964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-74.86574594 molecule_idx=2961 crystal_idx=2579 pbc="F F F" H 5.80242401 6.77100716 -8.64689083 H 6.55198820 7.65059948 -6.47892999 N 6.75736629 6.72516171 -8.28634154 H 6.87193430 5.82873678 -7.79251198 N 6.94704834 7.84640758 -7.40573214 C 8.38001183 8.12030903 -7.26181298 H 8.50783609 8.94776563 -6.54867663 H 8.77859772 8.42583962 -8.23795777 H 8.96753192 7.24891172 -6.90588489 9 Lattice="19.27854432 0.0 0.0 0.0 19.27854432 0.0 0.0 0.0 19.27854432" Properties=species:S:1:pos:R:3 dft_energy_ryd=-146.8057748 molecule_idx=2962 crystal_idx=2580 pbc="F F F" H 8.32352007 8.75594443 -9.95373529 H 8.66777930 11.18201738 -10.23967103 C 9.37784760 9.06772037 -9.96613702 C 9.58697130 10.59613133 -10.12518833 H 9.91108020 8.45052274 -10.70318888 C 10.00336433 8.97881375 -8.57472657 O 10.22518468 8.05833864 -7.81962900 H 10.30924016 10.87117176 -10.90192687 S 10.31802714 10.76235434 -8.43881173 44 Lattice="37.96782444 0.0 0.0 0.0 37.96782444 0.0 0.0 0.0 37.96782444" Properties=species:S:1:pos:R:3 dft_energy_ryd=-350.48406612 molecule_idx=2963 crystal_idx=2581 pbc="F F F" O 16.49012447 22.96576730 18.05682472 H 16.53101674 18.34479428 19.20754685 O 16.72922030 20.68378723 18.09295766 H 17.17969205 16.17623877 19.97921807 C 17.21831444 22.00086695 18.20634137 H 17.15370889 19.51510867 20.39143289 H 17.19677078 19.90148011 15.68406196 H 17.24955059 17.05913239 21.51665694 C 17.43417192 18.88208747 19.53325149 C 17.81867767 19.78246545 18.35348302 C 17.85191674 16.70104695 20.66929805 H 17.93833391 16.32883990 17.61290055 N 18.20558892 18.89045994 17.22488786 C 18.21202798 19.55742510 15.91333554 H 18.30165051 19.27892947 22.47243598 H 18.51375916 18.81795644 15.15990499 C 18.53161220 17.88607962 19.96639279 H 18.58777790 15.97561631 21.04932702 C 18.68984438 21.95545748 18.43011180 H 18.86146410 15.29221635 18.74381306 C 18.92544795 16.14576150 18.05711807 H 18.94656850 17.79047726 22.77988858 H 18.89606506 20.42766607 15.85091769 C 19.04160554 20.65974957 18.49941191 N 19.14500337 18.70807270 22.37299066 H 19.16452778 23.91548600 19.14824298 C 19.44822060 17.40320566 18.77389167 H 19.40276863 23.70504106 17.41597054 C 19.51406588 23.20004279 18.38815793 C 19.53726270 18.57348202 20.96814022 C 19.57937182 18.50626165 17.68441185 H 19.61775975 15.87046529 17.24641139 H 19.70154044 19.60314857 20.62170692 H 20.13003674 18.07832117 16.83459736 C 20.25541359 19.84260012 18.17566631 H 20.57503194 22.98149365 18.56567007 H 20.81374519 20.31974730 17.35668824 C 20.83747435 17.12652138 19.42864726 C 20.83390277 17.75336353 20.84303364 H 20.81754180 16.96280034 21.60982639 H 20.96491352 19.69587222 18.99907230 H 21.01633828 16.04437017 19.48471481 H 21.64275472 17.53832260 18.80250457 H 21.71798813 18.37254386 21.04870875 44 Lattice="37.96782444 0.0 0.0 0.0 37.96782444 0.0 0.0 0.0 37.96782444" Properties=species:S:1:pos:R:3 dft_energy_ryd=-350.48406612 molecule_idx=2964 crystal_idx=2581 pbc="F F F" O 16.49012447 14.99880418 -19.90774677 H 16.53101674 19.61977720 -18.75702464 O 16.72922030 17.28078425 -19.87161383 H 17.17969205 21.78833271 -17.98535342 C 17.21831444 15.96370453 -19.75823012 H 17.15370889 18.44946281 -17.57313860 H 17.19677078 18.06309137 -22.28050953 H 17.24955059 20.90543909 -16.44791455 C 17.43417192 19.08248401 -18.43132000 C 17.81867767 18.18210603 -19.61108847 C 17.85191674 21.26352453 -17.29527344 H 17.93833391 21.63573158 -20.35167094 N 18.20558892 19.07411154 -20.73968363 C 18.21202798 18.40714638 -22.05123595 H 18.30165051 18.68564201 -15.49213551 H 18.51375916 19.14661504 -22.80466650 C 18.53161220 20.07849186 -17.99817870 H 18.58777790 21.98895517 -16.91524447 C 18.68984438 16.00911400 -19.53445969 H 18.86146410 22.67235513 -19.22075843 H 18.94656850 20.17409422 -15.18468291 C 18.92544795 21.81880998 -19.90745342 H 18.89606506 17.53690541 -22.11365380 C 19.04160554 17.30482191 -19.46515958 N 19.14500337 19.25649878 -15.59158083 H 19.16452778 14.04908548 -18.81632851 C 19.44822060 20.56136582 -19.19067982 H 19.40276863 14.25953042 -20.54860095 C 19.51406588 14.76452869 -19.57641356 C 19.53726270 19.39108946 -16.99643127 C 19.57937182 19.45830983 -20.28015964 H 19.61775975 22.09410619 -20.71816010 H 19.70154044 18.36142291 -17.34286457 H 20.13003674 19.88625031 -21.12997413 C 20.25541359 18.12197136 -19.78890518 H 20.57503194 14.98307783 -19.39890142 H 20.81374519 17.64482418 -20.60788325 C 20.83747435 20.83805010 -18.53592423 C 20.83390277 20.21120795 -17.12153785 H 20.81754180 21.00177114 -16.35474510 H 20.96491352 18.26869926 -18.96549919 H 21.01633828 21.92020131 -18.47985668 H 21.64275472 20.42624888 -19.16206692 H 21.71798813 19.59202762 -16.91586274 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2965 crystal_idx=2581 pbc="F F F" H 4.55731383 5.52944070 -5.39458925 O 4.93981074 4.65752649 -5.19210197 H 5.50287543 4.81303282 -4.41330879 15 Lattice="29.62191708 0.0 0.0 0.0 29.62191708 0.0 0.0 0.0 29.62191708" Properties=species:S:1:pos:R:3 dft_energy_ryd=-136.2858799 molecule_idx=2966 crystal_idx=2582 pbc="F F F" H 11.98840318 14.80761289 -13.82258974 C 13.01643464 14.80777632 -14.18431891 H 13.20136106 16.97204339 -14.24642545 H 13.20179188 12.64347191 -14.24659182 C 13.68221205 16.00982431 -14.41773097 C 13.68238729 13.60574609 -14.41780260 C 15.01275559 15.96417877 -14.88646860 C 15.01297044 13.65169346 -14.88650993 N 15.67897373 14.80796664 -15.12146291 C 15.71867348 17.18569072 -15.13027318 C 15.71889659 12.43017080 -15.13036823 C 16.29037678 18.23713468 -15.32106973 C 16.28994367 11.37841536 -15.32101212 H 16.81025829 10.45949802 -15.49200357 H 16.81137275 19.15558817 -15.49218371 14 Lattice="19.62993312 0.0 0.0 0.0 19.62993312 0.0 0.0 0.0 19.62993312" Properties=species:S:1:pos:R:3 dft_energy_ryd=-219.22264857 molecule_idx=2967 crystal_idx=2583 pbc="F F F" H 8.24750569 8.70481772 -8.75513440 O 8.29866135 10.44494128 -9.81510125 O 8.44568098 12.14331462 -11.27333876 C 8.97701460 9.50831693 -8.93558821 C 9.02062306 11.31040994 -10.60438011 H 9.16874461 7.77762027 -10.70877674 H 9.20258761 10.00304550 -7.97656241 O 10.01052709 8.26147913 -10.78936076 C 10.25335179 8.98323056 -9.57215642 O 10.38453974 11.21792112 -10.62770398 H 10.78960877 8.35436719 -8.83579996 C 11.12236858 10.17711633 -9.91574948 H 11.53652922 10.62246249 -8.99832805 H 11.93978062 9.88848064 -10.58954322 33 Lattice="30.901946040000002 0.0 0.0 0.0 30.901946040000002 0.0 0.0 0.0 30.901946040000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-340.1428594 molecule_idx=2968 crystal_idx=2584 pbc="F F F" H 12.06563211 15.28503306 -17.16516842 H 12.58845619 15.39181755 -14.69777652 H 12.78894230 16.85315355 -16.75655506 C 12.98361612 15.77028143 -16.80421788 O 13.14873360 17.68149931 -14.28852838 C 13.39939650 15.25455364 -15.42221836 H 13.59344513 14.17215598 -15.48644493 O 13.90748171 15.57369799 -19.03813304 C 14.08749807 15.55165804 -17.82287385 N 14.30852718 17.27097531 -14.18234104 H 14.35873447 14.79794174 -13.05944730 C 14.67940245 15.89365511 -14.85806639 O 15.21312073 17.85076344 -13.57131866 C 15.22430053 15.03849462 -13.69549901 O 15.37396261 17.57594300 -16.42892498 C 15.46065829 15.29279127 -17.21232532 H 15.50706592 14.23431501 -16.90763820 H 15.52642570 13.28567858 -14.98489597 C 15.71426783 16.22378830 -16.00411921 H 15.81430993 13.01311345 -13.27556529 H 15.90102012 15.65977329 -13.09377756 C 15.96456664 13.74466273 -14.08332468 H 15.97668429 17.81274281 -17.15849941 H 16.23463994 15.45151355 -17.97736277 C 17.19687940 16.19532990 -15.57986538 H 17.30236828 16.76354753 -14.64487178 C 17.47372320 13.96601707 -14.26262634 H 17.65921812 14.24382943 -16.40005298 H 17.73208222 16.76575222 -16.35727366 C 17.86525780 14.81205040 -15.47956773 H 17.85144021 14.45355337 -13.34822117 H 17.98121925 12.99126795 -14.33287937 H 18.95484293 14.96656904 -15.45753910 22 Lattice="30.87818496 0.0 0.0 0.0 30.87818496 0.0 0.0 0.0 30.87818496" Properties=species:S:1:pos:R:3 dft_energy_ryd=-417.6219449 molecule_idx=2969 crystal_idx=2585 pbc="F F F" H 13.57215422 15.07395121 -15.76907567 O 14.00139166 17.42971266 -15.43960256 H 13.69993707 17.23903109 -17.75499303 N 14.11337430 16.42824208 -18.21408249 N 14.31757555 16.38025170 -19.55384558 N 14.89023705 15.22979292 -19.78895912 C 14.58374140 15.28593697 -17.65724935 C 14.57553704 14.95266648 -16.19896073 N 15.07462199 14.52315356 -18.62998909 N 15.06871933 16.99602699 -14.96150501 H 14.89014235 13.90915199 -16.07701727 N 15.51614702 15.78226836 -15.42996403 O 15.77169615 17.57525315 -14.10898326 N 16.15913268 14.37097778 -11.38345123 H 16.23241178 16.27995365 -12.22408384 N 16.32822264 15.27694892 -12.37802644 N 16.30816979 13.19698353 -11.93743131 C 16.57558129 14.61684394 -13.53593576 N 16.56495723 13.31166270 -13.27822959 C 16.76826589 15.24424098 -14.88098760 H 17.11283921 14.47258734 -15.57987641 H 17.50586692 16.05508461 -14.84847330 24 Lattice="27.54390744 0.0 0.0 0.0 27.54390744 0.0 0.0 0.0 27.54390744" Properties=species:S:1:pos:R:3 dft_energy_ryd=-211.29483349 molecule_idx=2970 crystal_idx=2586 pbc="F F F" H 10.79555940 11.72057668 -13.09138030 C 11.27390916 12.69762219 -13.11202266 H 11.37326309 13.35395871 -11.02380822 H 11.50194033 13.14221290 -15.32677626 C 11.56106893 13.51235247 -12.08414824 O 11.79511336 14.75879114 -14.02078688 C 11.92043093 13.34822967 -14.33554681 H 12.34080767 15.63785792 -12.19152990 C 12.36767426 14.66338872 -12.69166830 C 13.46042906 13.08591259 -14.16286163 H 13.66581742 12.03248934 -13.93656736 C 13.79026380 14.07265100 -12.98290542 H 14.08493060 13.41007627 -16.29717614 H 14.21419406 13.58742803 -12.09478627 O 14.39386516 15.05993955 -15.05404709 C 14.39408694 13.62276911 -15.26745278 C 14.81809555 15.01021115 -13.66387836 H 14.86715975 16.03170090 -13.26836684 C 15.85082994 13.22906693 -14.90469099 H 15.92799828 12.18443440 -14.57268605 C 16.16688334 14.25338415 -13.76530078 H 16.51486208 13.37049093 -15.76618875 H 16.45212414 13.77049358 -12.82041014 H 16.96718335 14.94245217 -14.06350438 15 Lattice="24.47539416 0.0 0.0 0.0 24.47539416 0.0 0.0 0.0 24.47539416" Properties=species:S:1:pos:R:3 dft_energy_ryd=-264.09629174 molecule_idx=2971 crystal_idx=2587 pbc="F F F" H 8.71723391 12.04464199 -13.09312571 H 9.43116307 11.22101211 -11.68366017 H 9.38927370 13.00563586 -11.75192172 C 9.52263544 12.09172109 -12.34625618 C 10.86292280 12.09650857 -13.05411880 H 11.05300018 11.16376807 -13.60289324 H 10.96797264 12.93683380 -13.75452977 O 11.89960834 12.23392208 -12.01572786 C 13.17878392 12.18655461 -12.49654311 O 13.51702302 12.06762412 -13.65778666 H 13.64352060 12.62953717 -10.48212594 N 14.02131894 12.28751133 -11.36503266 N 15.42668385 12.48286581 -11.42461436 O 15.89799509 12.97355520 -10.38819698 O 16.02049972 12.12794340 -12.43310210 30 Lattice="30.515471280000003 0.0 0.0 0.0 30.515471280000003 0.0 0.0 0.0 30.515471280000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-289.60585612 molecule_idx=2972 crystal_idx=2588 pbc="F F F" H 12.89969897 15.80962382 -14.18023216 H 12.90558019 15.21889245 -16.46276313 H 13.41207381 18.33579956 -15.90018191 H 13.97956165 12.91930536 -14.65932457 C 13.91813510 15.78890850 -14.58610279 C 13.92298961 15.42821864 -16.09904840 H 14.14320280 17.78749592 -13.66127450 H 14.33436470 13.46322199 -16.98452609 C 14.40481824 17.85599039 -15.84043180 C 14.39674658 16.68999811 -16.83200803 C 14.60423712 17.19943886 -14.46442622 H 14.44037134 14.42938100 -12.90607002 O 14.72752078 16.74487117 -18.00994803 C 14.79989834 14.16224840 -16.27659456 C 14.87623351 13.52408775 -14.85334973 C 14.81547214 14.74874316 -13.88942129 H 15.15537083 18.60926135 -16.11256799 H 15.93508380 11.61609271 -15.07784262 C 16.07840223 16.91025459 -14.12385302 C 16.15260407 12.67013802 -14.84476275 C 16.14795648 15.46560984 -13.62235359 C 16.27326993 14.36017292 -16.67647860 H 16.50891994 17.58625526 -13.37375405 H 16.46335620 14.37931774 -17.75537209 H 16.71086427 12.69556353 -13.89998897 H 16.72829059 16.98797538 -15.01160355 H 16.67654878 15.30370914 -16.27407221 C 17.02839112 13.22581130 -15.97604153 O 17.11260571 14.96120630 -13.05913506 O 18.14030325 12.81527886 -16.27934283 12 Lattice="18.23178672 0.0 0.0 0.0 18.23178672 0.0 0.0 0.0 18.23178672" Properties=species:S:1:pos:R:3 dft_energy_ryd=-112.34681792 molecule_idx=2973 crystal_idx=2589 pbc="F F F" H 7.50346838 9.27454793 -7.94692295 H 7.67943681 9.26834842 -10.51230179 C 8.58823914 9.45435490 -7.88351758 C 8.73825573 9.54098053 -10.36904767 H 8.75667784 10.53180773 -7.72255286 H 8.81611617 10.64074535 -10.39492593 H 9.01097018 8.88810815 -7.04485965 N 9.23886567 9.01103710 -9.11041491 H 9.32852893 9.12404725 -11.19664255 C 10.28275565 8.12453769 -9.06798700 H 10.66988575 7.88737328 -10.08563973 O 10.76316648 7.63047843 -8.04155423 15 Lattice="24.07632444 0.0 0.0 0.0 24.07632444 0.0 0.0 0.0 24.07632444" Properties=species:S:1:pos:R:3 dft_energy_ryd=-204.65198869 molecule_idx=2974 crystal_idx=2590 pbc="F F F" H 9.98981837 12.16904793 -11.22484375 H 10.02649061 12.23740860 -13.02637537 H 10.23454700 13.74193995 -12.06741415 C 10.43738086 12.66128208 -12.09896590 H 11.24510923 9.85408673 -12.72912904 H 11.32228752 10.04552834 -10.94394093 C 11.90556039 10.07093405 -11.87710400 N 11.88076889 12.55419620 -12.06889654 S 12.45023934 15.22214124 -12.21647885 N 12.55347928 11.35426154 -12.05029744 H 12.70676018 9.32707102 -11.83196651 C 12.81266598 13.59088218 -12.12917618 N 13.86592870 11.54589648 -12.04162483 C 14.05241343 12.86692026 -12.09968696 H 15.04932981 13.29118304 -12.12687914 14 Lattice="23.8865004 0.0 0.0 0.0 23.8865004 0.0 0.0 0.0 23.8865004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-158.7204947 molecule_idx=2975 crystal_idx=2591 pbc="F F F" H 8.82731101 11.95701731 -11.01194995 O 9.60189252 11.94941020 -10.42064365 H 9.75140333 11.95745842 -13.12193121 C 10.71244826 11.94904512 -12.60254305 C 10.74957123 11.94531922 -11.20132181 H 11.87534523 11.94623533 -14.43089190 C 11.89846011 11.94451541 -13.34161105 C 11.98204187 11.93596279 -10.53884376 H 12.00512487 11.93425712 -9.44959482 C 13.13090418 11.93514343 -12.67911645 C 13.16796846 11.93142216 -11.27797300 H 14.12909556 11.92299066 -10.75851842 O 14.27852477 11.93106304 -13.45985914 H 15.05319256 11.92344384 -12.86848581 20 Lattice="20.4514632 0.0 0.0 0.0 20.4514632 0.0 0.0 0.0 20.4514632" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.95661997 molecule_idx=2976 crystal_idx=2591 pbc="F F F" H 8.55736043 10.31031022 -8.52425902 H 8.69844119 11.89373433 -9.33074307 H 8.82424238 8.29064953 -9.77197902 N 8.97446440 10.22400032 -10.57478878 C 9.13695005 10.88676658 -9.26122447 H 9.38476159 8.37307924 -11.46314118 H 9.42636941 11.98410558 -11.61793171 C 9.47785472 8.83627101 -10.46901999 H 9.61203213 10.48073893 -12.55762343 C 9.79037114 10.94636895 -11.57632274 C 10.65483289 10.94636992 -8.86888278 H 10.83317214 10.48073989 -7.88758304 C 10.96735260 8.83627156 -9.97618499 H 11.01883538 11.98410731 -8.82727429 H 11.06044651 8.37308123 -8.98206348 C 11.30825513 10.88676634 -11.18398305 N 11.47074258 10.22400226 -9.87041663 H 11.62096633 8.29065152 -10.67322647 H 11.74676354 11.89373579 -11.11446469 H 11.88784507 10.31030912 -11.92094676 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=2977 crystal_idx=2592 pbc="F F F" H 4.46462233 4.41233565 -5.00073180 H 5.25409367 5.70939223 -4.74653186 O 5.28128400 4.87827214 -5.25273635 10 Lattice="16.58041812 0.0 0.0 0.0 16.58041812 0.0 0.0 0.0 16.58041812" Properties=species:S:1:pos:R:3 dft_energy_ryd=-59.31894097 molecule_idx=2978 crystal_idx=2592 pbc="F F F" H 7.50697998 7.83886610 -9.91472226 H 6.86743198 8.24017984 -7.59668419 N 7.56172816 8.77264878 -9.49756686 H 7.90342247 9.66737062 -7.64230929 C 7.78696254 8.64983589 -8.04465997 H 8.36861397 9.23033902 -9.93189733 C 8.99059259 7.78631839 -7.63704197 H 8.86294963 6.75391497 -7.99711168 H 9.10947019 7.75408861 -6.54234342 H 9.91985078 8.18444008 -8.07366532 21 Lattice="29.984524920000002 0.0 0.0 0.0 29.984524920000002 0.0 0.0 0.0 29.984524920000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-335.69692741 molecule_idx=2979 crystal_idx=2593 pbc="F F F" H 13.80627738 14.49588511 -18.89890069 H 13.87423350 12.72662685 -18.52412885 O 14.02869084 12.48820118 -12.39038197 H 14.33779904 13.39297852 -14.59720486 O 14.50181842 13.92097642 -16.99958726 C 14.38598414 13.68925638 -18.43525653 N 14.53137939 13.53542561 -11.94489913 C 14.73334971 14.35038579 -14.26635625 C 14.89305993 14.59272483 -12.90800073 C 14.97332472 15.13818637 -16.64580657 O 14.75679148 13.75260332 -10.74052659 C 15.09477849 15.34031657 -15.19215952 O 15.28024670 16.00896053 -17.48726212 C 15.41149593 15.81056989 -12.43271720 H 15.38495476 13.65073290 -18.88875949 H 15.52026036 15.95152264 -11.35927087 C 15.61092523 16.58702298 -14.71990217 C 15.76732031 16.80003747 -13.33370572 H 15.78571453 17.23929522 -16.48845301 O 15.96126927 17.58257292 -15.55522265 H 16.17085406 17.75624665 -13.00202600 17 Lattice="29.17738908 0.0 0.0 0.0 29.17738908 0.0 0.0 0.0 29.17738908" Properties=species:S:1:pos:R:3 dft_energy_ryd=-323.89727772 molecule_idx=2980 crystal_idx=2594 pbc="F F F" O 11.94545683 14.61792657 -10.96715235 N 12.91286810 14.23852079 -11.63424233 N 13.21447222 15.02655913 -12.73178389 H 13.64628283 16.11756737 -14.77709763 O 13.58525278 13.20098631 -11.33814810 O 13.72465049 14.26598887 -16.75624630 C 14.26994102 14.69488466 -13.48312463 N 14.49311568 15.61571712 -14.50173793 C 14.86068940 14.73214499 -16.70526574 H 14.89987206 13.03767807 -12.57129770 N 15.12523093 13.67415720 -13.34505847 N 15.39282844 15.30030528 -15.51260790 H 15.47894024 14.22253830 -18.57458047 H 15.82217704 13.50678061 -14.06262330 N 15.74384121 14.77256847 -17.76434919 H 16.11270417 16.01495698 -15.62470198 H 16.73645776 14.92550048 -17.61476338 33 Lattice="37.104593400000006 0.0 0.0 0.0 37.104593400000006 0.0 0.0 0.0 37.104593400000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-506.25759195 molecule_idx=2981 crystal_idx=2595 pbc="F F F" H 15.76516030 20.61566093 -19.02499332 H 15.84131752 17.27130211 -17.41572269 O 16.08916702 18.55994862 -19.01227318 C 16.61193398 19.91549419 -19.03929934 C 16.60322136 17.95182735 -17.82106990 H 16.66409707 17.42617384 -21.12992338 O 16.83280243 19.01994009 -16.89366915 H 17.26922293 15.85211689 -21.73460833 H 17.21328303 20.05709950 -19.94812797 H 17.37849089 20.98071230 -17.23989511 C 17.45232596 20.01463668 -17.75019876 C 17.55539805 16.87215133 -21.44399708 O 17.88109812 16.26211777 -19.10084734 H 18.02109052 17.36797715 -22.30656736 C 17.95244228 17.22758571 -18.04608912 H 18.22027184 16.71696223 -17.10824064 C 18.53798063 16.81005097 -20.28545149 O 18.92980708 18.16282421 -19.93607601 C 18.91827821 19.63804784 -18.00776481 O 19.10715363 21.94034105 -15.75947501 C 19.06470239 18.18725229 -18.50341503 H 19.38006818 20.31418039 -18.74351839 H 19.46273236 14.90381122 -20.69529966 O 19.69282644 19.70359192 -16.75315931 C 19.76747805 15.95263406 -20.58062896 H 20.05611095 17.80594120 -18.20031007 S 20.21487905 21.19328255 -16.31266860 H 20.25172045 16.29078390 -21.50666707 H 20.48329111 16.01771673 -19.75050132 H 20.71566946 20.39552377 -14.27739168 O 21.01355415 21.72397567 -17.39514348 N 21.21842538 20.79661620 -15.07158123 H 22.00728735 20.22500738 -15.37871336 27 Lattice="29.06387568 0.0 0.0 0.0 29.06387568 0.0 0.0 0.0 29.06387568" Properties=species:S:1:pos:R:3 dft_energy_ryd=-441.85188778 molecule_idx=2982 crystal_idx=2596 pbc="F F F" N 12.25047925 12.36806437 -13.37850697 H 12.37567741 15.57413247 -13.33897861 N 12.51662627 12.45538364 -12.10498993 S 12.68595180 14.53412192 -16.02453693 H 13.03867708 12.16419227 -16.02569045 C 13.28290907 16.00778300 -13.76073884 N 13.39405072 12.74448227 -14.02957029 C 13.53982730 12.96285183 -15.46708719 C 13.65423137 15.69105874 -15.07892979 N 13.79778893 12.89513043 -11.87062390 H 13.79293370 17.11146551 -11.97914708 C 14.08244063 16.86790374 -13.00138386 C 14.30976242 13.06826520 -13.08296500 O 14.60143125 12.46192215 -17.92251549 C 14.81496178 16.25592701 -15.63714596 C 15.01439912 13.02005757 -15.73297882 H 15.08808804 16.01123930 -16.66369215 C 15.24554935 17.41883396 -13.55402881 N 15.45608405 12.85340586 -17.10286118 N 15.58367286 13.43343161 -13.45861998 C 15.60563973 17.12074268 -14.87454802 H 15.86959146 18.08647899 -12.95893627 C 15.93293123 13.34530122 -14.78041389 H 16.25775452 13.67713309 -12.74028432 H 16.49834427 17.56528490 -15.31537447 O 16.64759764 13.10126518 -17.38274081 H 16.97344947 13.51499179 -15.04356181 19 Lattice="34.21008108 0.0 0.0 0.0 34.21008108 0.0 0.0 0.0 34.21008108" Properties=species:S:1:pos:R:3 dft_energy_ryd=-340.91557006 molecule_idx=2983 crystal_idx=2597 pbc="F F F" H 15.72283396 16.63420607 -17.83915109 H 15.72404179 15.28815825 -15.90300157 H 16.19265331 18.07966312 -16.85226307 H 16.26193326 16.62667582 -14.81933601 C 16.54064544 17.31191378 -17.55469639 C 16.58113294 15.74055981 -15.38307820 O 16.84259399 14.85693394 -13.18609685 O 16.98775675 19.24420525 -18.86204849 H 17.20111311 20.92026607 -20.00652996 H 17.25885980 14.12016223 -12.68657934 H 16.99765579 19.39634720 -20.95885223 C 17.14548475 17.89053518 -18.81685671 C 17.20557887 14.68566332 -14.49700927 C 17.47739964 19.86490141 -20.09014602 S 17.81443215 16.26891407 -16.67736018 O 17.68400048 17.22434412 -19.69187676 O 17.91924303 13.77462976 -14.88907442 H 18.56572264 19.74431659 -20.16650544 O 18.75995106 17.21063679 -16.00257079 11 Lattice="19.682641439999998 0.0 0.0 0.0 19.682641439999998 0.0 0.0 0.0 19.682641439999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-208.94312157 molecule_idx=2984 crystal_idx=2598 pbc="F F F" H 7.92636941 9.83838284 -11.16895802 O 8.24885103 9.83836484 -8.45837832 N 8.94362351 9.83811280 -11.22775101 N 9.60402835 9.83792619 -12.40642145 C 9.44682347 9.83806385 -8.78067208 C 9.84224711 9.83793731 -10.21804300 H 10.31043301 9.83786526 -6.91907585 N 10.49745817 9.83783739 -7.91673221 N 10.88124660 9.83767584 -12.10515047 N 11.06345710 9.83770412 -10.75121759 H 11.45281887 9.83748616 -8.26495668 17 Lattice="22.32816516 0.0 0.0 0.0 22.32816516 0.0 0.0 0.0 22.32816516" Properties=species:S:1:pos:R:3 dft_energy_ryd=-205.89630689 molecule_idx=2985 crystal_idx=2599 pbc="F F F" H 9.02126903 11.04761806 -12.00303934 C 10.09194556 10.81258085 -12.02810284 H 10.13277629 9.35218791 -10.27163065 O 10.30232112 11.36646354 -8.54102858 H 10.33521310 10.18786722 -12.89720857 N 10.41942769 11.40216434 -9.79118409 C 10.62108450 10.22428980 -10.71318073 N 10.64238539 12.51172453 -10.52300500 O 10.77297240 13.67301412 -10.06264218 H 10.85668416 12.88583837 -12.60437951 C 10.99443961 12.04840938 -11.91611934 C 12.15222337 10.13937328 -10.96782729 H 12.38675005 9.22799240 -11.53456106 C 12.41871588 11.43469063 -11.80097473 H 12.70596960 10.11257386 -10.02199658 H 12.82122722 11.21271577 -12.79845508 H 13.09762932 12.13353009 -11.29769853 24 Lattice="35.498630160000005 0.0 0.0 0.0 35.498630160000005 0.0 0.0 0.0 35.498630160000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-226.1399248 molecule_idx=2986 crystal_idx=2600 pbc="F F F" S 14.99788731 18.28117024 -18.84582782 H 15.76206107 20.41761885 -17.28922271 H 15.86518910 15.69624366 -19.48877275 H 16.43140301 21.48092405 -15.13252513 C 16.46758583 19.92442347 -16.62068243 C 16.51715727 18.00345616 -18.24437011 C 16.83852542 20.50872549 -15.41181910 C 16.93212294 15.90489735 -19.56479938 C 16.98810051 18.67019845 -17.00618921 H 17.38050121 14.14865179 -20.72760362 C 17.43340893 17.06329463 -18.93536337 C 17.72732001 19.84594719 -14.55252429 C 17.78276885 15.04937771 -20.26284225 C 17.90405743 18.02674309 -16.14440562 H 18.00050460 20.29440631 -13.59699658 C 18.25938862 18.60639865 -14.92372563 H 18.30745184 17.05413104 -16.42314307 C 18.81455133 17.33947195 -19.02826657 H 18.94792449 18.08526753 -14.25804697 C 19.14880252 15.34820237 -20.36990844 H 19.21296026 18.23576808 -18.55375629 C 19.65974763 16.49747410 -19.75597780 H 19.81121222 14.68692336 -20.92912735 H 20.71935216 16.74026913 -19.84408831 24 Lattice="35.498630160000005 0.0 0.0 0.0 35.498630160000005 0.0 0.0 0.0 35.498630160000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-226.1399248 molecule_idx=2987 crystal_idx=2600 pbc="F F F" S 14.98095494 17.21132848 -18.80252277 H 15.76948452 15.07487987 -17.25811282 H 15.83805079 19.79625506 -19.45901137 H 16.47261982 14.01157467 -15.11219487 C 16.48542321 15.56807525 -16.60073691 C 16.50948476 17.48904256 -18.22500292 C 16.87530504 14.98377323 -15.39784918 C 16.90365883 19.58760137 -19.55178729 C 16.99981840 16.82230027 -16.99437202 H 17.33371725 21.34384693 -20.72149090 C 17.41476973 18.42920409 -18.93030279 C 17.74323542 20.44312101 -20.26310541 C 17.77748720 15.64655153 -14.55262096 C 17.92919863 17.46575563 -16.14708198 H 18.06564686 15.19809241 -13.60150213 C 18.30365959 16.88610007 -14.93213388 H 18.32816506 18.43836768 -16.43212128 C 18.79428249 18.15302677 -19.04488857 H 19.00256654 17.40723119 -14.27735239 C 19.10741884 20.14429635 -20.39161511 H 19.20009555 17.25673064 -18.57669476 C 19.62794412 18.99502462 -19.78578579 H 19.76096300 20.80557536 -20.96116971 H 20.68603395 18.75222959 -19.89052897 28 Lattice="32.41148904 0.0 0.0 0.0 32.41148904 0.0 0.0 0.0 32.41148904" Properties=species:S:1:pos:R:3 dft_energy_ryd=-371.60039415 molecule_idx=2988 crystal_idx=2601 pbc="F F F" H 12.46545032 18.08619420 -16.16310522 O 12.82008395 16.00539550 -14.54720783 N 13.41109397 17.80385297 -15.90707407 C 13.67151025 16.71192935 -15.07318194 O 14.53776293 19.39365685 -17.18481305 C 14.54712719 18.44511596 -16.40987818 H 14.73212355 14.38155322 -17.43315437 C 15.19122117 16.57447467 -14.96698078 H 15.24754395 14.37160326 -14.98024829 C 15.36192860 15.16530838 -17.01500920 H 15.47125421 16.64163037 -13.90622031 C 15.68353562 15.20704580 -15.53799990 H 15.75052045 16.29232278 -18.80576593 C 15.76757514 17.73531688 -15.81732869 C 15.89718902 16.16600875 -17.73430016 H 16.32744590 18.46331910 -15.21285286 C 16.69960775 17.16574721 -16.93049853 H 17.11619014 17.97239281 -17.54306472 C 17.23243338 15.22554709 -15.37802568 H 17.48890262 15.25951203 -14.30949682 O 17.64443283 12.80449883 -15.70829861 C 17.83403350 16.41428790 -16.16759503 C 17.87806532 13.97536400 -15.98190947 H 18.36592580 17.12863271 -15.52289366 N 18.80530533 14.40871398 -16.93372756 C 18.84616904 15.79201317 -17.12985071 H 19.36527956 13.75913203 -17.48434623 O 19.56238379 16.37152563 -17.93726754 15 Lattice="23.06269476 0.0 0.0 0.0 23.06269476 0.0 0.0 0.0 23.06269476" Properties=species:S:1:pos:R:3 dft_energy_ryd=-200.39495898 molecule_idx=2989 crystal_idx=2602 pbc="F F F" H 9.21352619 11.03025802 -12.68410886 O 9.54180831 10.12254621 -9.75817060 H 10.17151937 9.55439677 -12.65062088 C 10.24671297 10.65168376 -12.67330541 C 10.49807267 10.78873366 -10.09591799 H 10.75079033 10.96061720 -13.59686722 C 10.96627491 11.14061700 -11.46680828 O 11.37444042 11.37271756 -9.15321447 C 12.07169061 11.90908586 -11.34436139 C 12.36213252 12.06558542 -9.88997819 H 12.62275603 12.26514583 -13.38957978 H 12.91669921 13.63514916 -12.27919615 C 12.93918212 12.53887700 -12.37598173 O 13.27024130 12.65887492 -9.34697348 H 13.98663181 12.23819043 -12.22739446 42 Lattice="37.175135759999996 0.0 0.0 0.0 37.175135759999996 0.0 0.0 0.0 37.175135759999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-464.58309088 molecule_idx=2990 crystal_idx=2603 pbc="F F F" H 15.04481872 16.86759113 -19.08723536 H 15.14376093 16.20633707 -16.69565652 H 15.18127901 18.30438226 -18.06510203 H 15.54180104 18.55789059 -15.70758968 C 15.73062619 17.41485278 -18.41852452 H 15.93939676 17.37456871 -14.42299157 C 16.06200328 16.49025977 -17.23231720 H 16.07921843 18.07165581 -21.13668679 H 16.11380083 19.56937296 -20.19534984 C 16.35490333 17.97961281 -15.24611973 H 16.54663571 15.57574280 -17.59543776 C 16.70072224 18.66841927 -20.44913430 N 16.96505718 17.12509259 -16.26095775 H 17.10856536 18.66024185 -14.83642425 C 16.98257803 17.84225784 -19.18995564 H 17.55221140 16.94356589 -19.47308539 H 17.64043241 18.41104381 -18.51453547 H 17.80206253 19.37653190 -22.19444911 C 18.00578302 19.08070890 -21.15276299 H 18.16259209 21.16139729 -20.58941332 C 18.31094780 16.95038572 -16.32815905 H 18.66696171 18.19901227 -21.19919585 C 18.73992196 20.23375936 -20.45072727 H 18.77722510 20.04915872 -19.36489904 N 18.79149020 16.05102838 -17.23264853 N 19.09349257 17.57529950 -15.40563613 C 20.17696063 20.42975123 -20.95812699 H 20.20907667 20.31737302 -22.05416887 S 20.36245523 16.06513004 -17.60551714 H 20.52204975 21.45239381 -20.74134816 S 20.69754101 17.64312521 -15.63759268 N 20.80989148 17.29122310 -18.56900504 H 20.84743339 18.38754400 -20.56110915 H 20.86649131 21.58058423 -18.40307609 C 21.03286678 18.52493652 -18.04078764 N 21.15542841 18.77040968 -16.70693252 C 21.16621589 19.41551386 -20.35505108 N 21.28214457 19.55542320 -18.89802090 C 21.70262887 20.86336676 -18.40042831 H 22.16501205 19.55997386 -20.80258128 H 22.07850110 20.76175612 -17.37841624 H 22.49807854 21.25238893 -19.05390630 40 Lattice="37.80334908 0.0 0.0 0.0 37.80334908 0.0 0.0 0.0 37.80334908" Properties=species:S:1:pos:R:3 dft_energy_ryd=-560.80281588 molecule_idx=2991 crystal_idx=2604 pbc="F F F" O 16.05390946 19.98340535 -18.05906215 O 16.33688030 20.36374005 -20.31479941 H 16.44144423 17.46336852 -17.51840977 N 16.78563527 19.78309456 -19.04089959 H 16.88452774 23.14003013 -19.75540761 H 16.93778602 21.47778605 -21.86116842 H 17.30706781 17.48121207 -15.00562493 C 17.38931252 21.23790045 -20.88788658 C 17.50221975 17.30547937 -17.30620623 C 17.66819813 22.43518843 -20.02727839 H 17.80446310 15.13125607 -17.63121044 C 17.89238227 17.12191490 -15.84993743 H 17.87614403 18.55596166 -21.20692151 C 17.90843034 19.09197581 -19.12703849 C 18.21947456 16.09503479 -17.95085217 H 18.25972482 16.14181926 -19.04989865 H 18.40254976 19.31135372 -17.09346619 C 18.40851859 18.50337386 -17.83848596 C 18.55379737 19.05584076 -20.49009479 C 18.76186483 20.50788196 -21.01237583 C 18.94633411 22.47816312 -19.62981045 H 19.07955970 20.45311916 -22.06152977 C 19.12594467 16.58696892 -15.82074292 H 19.37251774 23.24785317 -18.98532251 C 19.57584517 16.39662433 -17.26260684 H 19.76068524 16.41402913 -14.95522455 C 19.77050917 21.33728736 -20.16657839 C 19.81970052 18.28243620 -20.40479596 C 19.82138881 17.82630936 -17.87365927 H 20.22175524 20.75882473 -19.34269899 H 20.41871081 15.72422733 -17.44575658 C 20.41156173 17.73245192 -19.24646813 O 20.52785091 18.18275065 -22.66657708 N 20.56727798 17.97493202 -21.46225873 H 20.60536218 21.69799356 -20.78777500 O 20.77648843 19.87452763 -17.08410115 N 20.85094241 18.64024918 -17.02208145 N 21.52314663 17.06573908 -19.52317836 O 21.68675441 17.99702331 -16.38660707 O 21.74449457 17.14203335 -20.84636354 20 Lattice="31.2765138 0.0 0.0 0.0 31.2765138 0.0 0.0 0.0 31.2765138" Properties=species:S:1:pos:R:3 dft_energy_ryd=-262.54724797 molecule_idx=2992 crystal_idx=2605 pbc="F F F" H 13.12533727 16.61005019 -15.44736846 H 13.36478740 17.95975619 -13.36264129 H 13.77575510 14.18177720 -16.37345801 C 13.94310812 16.41590798 -14.75343664 C 14.08709336 17.17565165 -13.58974015 N 14.68598066 14.61666203 -16.22729432 C 14.87003449 15.40599193 -15.04773093 S 15.08257310 13.64023876 -18.65760099 C 15.16077223 16.93742820 -12.72433490 H 15.27854855 17.53858059 -11.82331455 C 15.50414328 14.54393765 -17.32732146 C 15.93584080 15.15170067 -14.17227884 C 16.08311970 15.92677675 -13.01864450 H 16.63529476 14.34813630 -14.39781430 S 16.97966703 15.52151288 -17.18814565 H 16.91531430 15.73020000 -12.34240511 H 16.99005558 15.57861615 -19.59943856 C 17.70575520 15.27637101 -18.82600259 H 17.97672318 14.22428457 -18.97024925 H 18.59884987 15.91517329 -18.84953361 24 Lattice="32.243891399999995 0.0 0.0 0.0 32.243891399999995 0.0 0.0 0.0 32.243891399999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-456.2017929 molecule_idx=2993 crystal_idx=2606 pbc="F F F" H 13.83437315 16.16319847 -20.19492106 H 13.79597697 14.30248885 -18.63367202 O 14.56656019 15.21100602 -16.12130753 C 14.69125695 14.93307166 -18.57211623 C 14.78405223 16.01702827 -19.65973620 C 14.70057136 15.67472991 -17.24267606 C 15.09637330 17.31274136 -18.92322029 O 15.41713418 18.39106994 -19.39336760 N 14.93084625 17.04950060 -17.53195645 S 15.12678109 18.25427600 -16.31826522 H 15.56139980 15.83678865 -20.41105767 H 15.56696156 14.26792798 -18.57133112 H 16.66873522 14.26795280 -13.66412674 H 16.67402839 15.83698867 -11.82452308 S 17.10860183 18.25414270 -15.91729152 N 17.30461693 17.04944121 -14.70362202 O 16.81831513 18.39104875 -12.84213012 C 17.13928824 17.31266969 -13.31234110 C 17.53501458 15.67469935 -14.99290600 C 17.45167984 16.01702382 -12.57592381 C 17.54424550 14.93304887 -13.66351509 O 17.66939206 15.21104465 -16.11439067 H 18.43979112 14.30241699 -13.60204571 H 18.40117274 16.16286326 -12.04072523 30 Lattice="48.87294300000001 0.0 0.0 0.0 48.87294300000001 0.0 0.0 0.0 48.87294300000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-409.77114891 molecule_idx=2994 crystal_idx=2607 pbc="F F F" H 21.87270643 25.97586027 23.78679034 H 22.11222391 26.17303345 21.07078037 H 22.27360233 25.06887408 29.25281313 C 22.68703397 25.60882057 23.17016565 H 22.78838567 24.21928593 31.80985642 C 22.81159792 25.71021622 21.75966474 C 23.12761053 24.49431562 29.59627354 S 23.30833012 24.92946504 26.34170363 C 23.39659181 24.05112623 30.92717640 C 23.80334319 24.93481956 23.62881347 C 23.99822093 25.09465894 21.41164418 S 24.09865410 25.56498241 18.68027596 C 24.16073972 24.03731269 28.80482429 C 24.24380260 24.52652784 24.92890705 C 24.42780756 24.11430874 27.39683364 C 24.57337802 23.35628912 30.87567880 O 24.62073303 24.61241035 22.55492762 C 24.68292731 24.87734223 20.16828122 O 25.06603476 23.33368970 29.58674522 H 25.17194978 22.83476698 31.61263721 C 25.37595952 23.79985811 25.28094622 C 25.41085229 24.90076873 17.78141556 H 25.48061519 25.08369780 16.71338456 C 25.48122614 23.57143735 26.67160369 C 25.85206509 24.16025692 19.94675610 H 26.08741510 23.44182677 24.54019218 C 26.26391934 24.17964582 18.58858432 H 26.28864256 23.01996298 27.14828993 H 26.37524880 23.64138030 20.74687005 H 27.15778220 23.68245919 18.21656447 12 Lattice="19.29616668 0.0 0.0 0.0 19.29616668 0.0 0.0 0.0 19.29616668" Properties=species:S:1:pos:R:3 dft_energy_ryd=-186.58144543 molecule_idx=2995 crystal_idx=2608 pbc="F F F" O 8.01402846 10.65126036 -9.74968998 O 8.14116728 9.44758797 -11.69927735 O 8.43816635 11.57090482 -7.70097902 C 8.64031973 9.73375101 -10.63405133 C 8.78288113 10.81671768 -8.57941503 C 9.90923014 9.27171537 -10.00215248 H 9.98764760 9.21272949 -7.81838033 C 10.01559514 9.92764652 -8.65471490 H 10.48890522 8.04968401 -11.61048009 C 10.74084384 8.42452358 -10.61796111 H 10.91614152 10.54461350 -8.52389686 H 11.67159124 8.09538335 -10.15551915 14 Lattice="23.16377196 0.0 0.0 0.0 23.16377196 0.0 0.0 0.0 23.16377196" Properties=species:S:1:pos:R:3 dft_energy_ryd=-300.1583555 molecule_idx=2996 crystal_idx=2609 pbc="F F F" O 9.31248398 9.99827439 -13.17709844 H 9.41832368 10.30842797 -10.65741752 C 10.17931605 10.58420167 -12.53588428 N 10.20222411 10.72829395 -11.15837714 O 10.96498934 11.44720105 -9.11865053 C 11.14136721 11.41852968 -10.33041683 N 11.28890722 11.19833033 -13.16002712 H 11.31282535 11.12415631 -14.17436786 C 12.22278668 12.02466829 -11.12883595 C 12.24635880 11.88748915 -12.48759470 H 13.04805997 12.33787654 -13.07028170 N 13.30480842 12.80958827 -10.51930527 O 13.35145295 12.87473911 -9.28721909 O 14.11031819 13.36244522 -11.29874559 19 Lattice="32.18419764 0.0 0.0 0.0 32.18419764 0.0 0.0 0.0 32.18419764" Properties=species:S:1:pos:R:3 dft_energy_ryd=-286.94842537 molecule_idx=2997 crystal_idx=2610 pbc="F F F" H 12.68836537 13.85898077 -16.68428232 O 13.26515893 14.32890936 -17.31574841 N 14.18686899 14.95852629 -16.45978214 S 15.00229327 15.73360887 -18.89644260 C 15.06187719 15.64484229 -17.13933421 H 15.86396506 16.18986746 -12.47431749 C 16.03660470 16.43964940 -16.31371543 O 16.28327269 15.84519730 -15.11671407 C 16.54445618 16.56505512 -19.39281616 H 16.55702947 16.44903529 -20.48540901 H 16.54360548 17.62218184 -19.11329965 O 16.53381990 17.50367180 -16.67497723 C 16.90385862 16.05735854 -12.80169564 H 16.81302781 17.68262252 -14.26397613 H 17.14644121 14.98683946 -12.77438317 C 17.11191937 16.62819076 -14.19211500 H 17.42206621 16.06380325 -18.96964775 H 17.56173297 16.58047579 -12.09290716 H 18.15792337 16.54547078 -14.52272342 19 Lattice="32.18419764 0.0 0.0 0.0 32.18419764 0.0 0.0 0.0 32.18419764" Properties=species:S:1:pos:R:3 dft_energy_ryd=-286.94842537 molecule_idx=2998 crystal_idx=2610 pbc="F F F" H 14.01936998 15.63182258 -17.65456995 H 14.61556038 15.59681757 -20.08438621 H 14.75522714 16.11349011 -13.20764562 C 15.06537398 15.54910260 -17.98517837 H 15.03085214 17.19045390 -19.40291020 H 15.36426554 14.49467084 -17.91331724 C 15.27343473 16.11993482 -19.37559773 O 15.64347345 14.67362156 -15.50231614 H 15.63368787 14.55511152 -13.06399372 H 15.62026388 15.72825807 -11.69188436 C 15.63283717 15.61223824 -12.78447721 O 15.89402066 16.33209606 -17.06057930 C 16.14068865 15.73764396 -15.86357794 H 16.31332829 15.98742590 -19.70297588 C 17.11541616 16.53245107 -15.03795916 S 17.17500008 16.44368449 -13.28085077 N 17.99042436 17.21876707 -15.71751123 O 18.91213442 17.84838400 -14.86154496 H 19.48892798 18.31831259 -15.49301105 38 Lattice="42.30260748 0.0 0.0 0.0 42.30260748 0.0 0.0 0.0 42.30260748" Properties=species:S:1:pos:R:3 dft_energy_ryd=-508.70213315 molecule_idx=2999 crystal_idx=2611 pbc="F F F" H 19.10573320 21.54596794 -17.01029445 H 19.31223074 25.22542788 -19.63730806 S 19.46917367 23.70723009 -21.44847989 S 19.73078871 21.39342047 -23.81633372 H 19.71516629 21.10753100 -19.74808459 H 19.89312063 19.69575965 -25.45830704 C 20.17637025 24.78965110 -20.15846692 C 20.16823502 21.26679703 -16.95500685 O 20.26383381 23.17026421 -18.40409924 S 20.45467119 19.70728104 -17.87074034 C 20.35329381 20.24694083 -19.53834955 H 20.40114590 21.00840873 -15.91268758 C 20.64778163 20.35039476 -25.00174146 H 20.72748666 25.60299149 -20.65326207 C 20.87933413 23.49673366 -22.46482881 C 20.97788939 22.56595101 -23.43994262 H 20.78780826 19.91265335 -21.58621078 C 21.01946895 22.44700808 -17.41804086 C 20.97001181 19.60439282 -20.55463021 H 21.05861619 21.00221007 -25.78612201 C 21.07370711 24.07048968 -19.16114061 O 21.17063424 18.45936873 -23.61718873 H 21.25838091 23.11835662 -16.56900319 H 21.55384027 24.81597749 -18.49308366 H 21.59076759 16.65475000 -22.79258612 H 21.68609429 24.21985537 -22.32538976 C 21.75840940 19.50780354 -24.39243179 H 21.85905748 22.55653466 -24.08476609 H 21.87197345 23.51182994 -19.68815311 S 21.95574297 18.17074537 -20.31529482 H 21.96870708 22.08673711 -17.85462979 C 22.14967447 17.55473729 -23.08128863 H 22.37457198 19.07103302 -25.20570048 H 22.41839877 20.14430821 -23.77336879 H 22.87601111 17.28297351 -23.87525320 C 22.91117583 18.10036055 -21.86878356 H 23.34505309 19.08899471 -22.07475831 H 23.74642586 17.41891497 -21.64502809 44 Lattice="42.01440516 0.0 0.0 0.0 42.01440516 0.0 0.0 0.0 42.01440516" Properties=species:S:1:pos:R:3 dft_energy_ryd=-478.69092456 molecule_idx=3000 crystal_idx=2612 pbc="F F F" O 17.51364239 19.47631296 -21.33237657 O 17.80897211 21.57698942 -20.45061754 C 18.27529860 20.34481686 -20.96492561 O 18.86890404 23.44008366 -19.62576258 C 18.94885057 22.33248261 -20.11712092 H 19.02422335 17.27764172 -20.05426754 H 19.30327054 18.60870750 -18.93372783 H 19.42163233 16.42503147 -17.70861787 C 19.76776708 20.34994907 -20.95201731 C 19.78859168 17.74353988 -19.41372133 H 19.83006844 18.59499363 -22.09555071 C 20.17055279 21.53993167 -20.45035085 O 20.14273056 19.26290068 -24.86989682 C 20.25735359 16.75516919 -18.34066905 C 20.52360033 19.15595413 -21.45005665 O 20.49044196 21.50806236 -25.23275747 H 20.70720322 15.86198322 -18.79945493 C 20.64341429 20.30633777 -24.50593367 C 20.95113556 18.23097274 -20.28503761 H 21.01558966 17.21337925 -17.68788190 H 21.03308239 23.80194435 -21.47236387 C 21.20298067 22.50471741 -24.52936392 O 21.25848137 23.65213651 -24.91883436 H 21.30636765 25.66184383 -19.80749446 H 21.45209662 22.55995268 -19.15579977 H 21.47458720 17.36375439 -20.72035430 C 21.48510499 20.57962829 -23.30873164 C 21.51104886 22.12668198 -20.16541431 H 21.68564552 18.76660089 -19.65893496 H 21.75603250 24.50232480 -18.55124196 C 21.77611940 19.52748886 -22.30029293 C 21.82040716 21.88859120 -23.31870290 C 21.93541337 23.26232588 -21.14291881 H 22.10308871 18.60588365 -22.80431995 C 22.15449668 25.11569966 -19.37140943 H 22.28514570 21.34754372 -20.14477920 H 22.58928146 19.86046298 -21.64079350 C 22.66411675 22.69285420 -22.38908344 H 22.84738611 25.84649059 -18.93226455 C 22.86192507 24.27207200 -20.43727534 H 23.07128848 23.54088547 -22.95851917 H 23.28243312 24.94093686 -21.20441591 H 23.51244076 22.08327026 -22.03782596 H 23.71565958 23.72854301 -19.99599409 22 Lattice="34.793259479999996 0.0 0.0 0.0 34.793259479999996 0.0 0.0 0.0 34.793259479999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-350.13048742 molecule_idx=3001 crystal_idx=2613 pbc="F F F" N 15.76839185 18.10889874 -19.50132559 H 15.83566242 18.01497755 -15.63588199 O 15.97715810 17.34043259 -20.65642024 H 16.29091761 19.51351146 -17.41527546 H 16.44657390 16.51888078 -13.71815941 H 16.65417559 16.66820701 -16.45646536 C 16.73651095 17.73486096 -16.19701537 C 16.85727753 17.95096943 -18.75089510 O 16.94029034 15.83398078 -22.63777477 C 16.95555012 18.63833182 -17.42580296 C 17.19994254 16.76382817 -20.54057479 C 17.44151316 16.77590786 -13.35065505 H 17.70512624 16.43810898 -12.34925801 N 17.67058859 15.93831403 -21.64398449 C 17.81329718 17.09750834 -19.36867039 C 18.00548351 17.99881636 -15.41393387 O 18.34964080 19.13734379 -17.28235010 C 18.30609223 17.49546163 -14.09049539 O 18.78530247 15.41361942 -21.48029952 H 18.79908348 16.80818137 -19.02869940 N 18.86222546 18.74520647 -16.04708902 H 19.29233362 17.75779010 -13.70211149 31 Lattice="31.87308096 0.0 0.0 0.0 31.87308096 0.0 0.0 0.0 31.87308096" Properties=species:S:1:pos:R:3 dft_energy_ryd=-421.94538308 molecule_idx=3002 crystal_idx=2614 pbc="F F F" H 12.21967618 15.71260391 -17.04653624 H 12.63541429 17.40795210 -17.46655593 C 13.02513970 16.38891230 -17.35320226 H 13.43437503 16.04563020 -18.31293909 O 13.64597431 16.92266522 -15.09337479 O 13.64603648 14.12641524 -15.72074292 H 13.79411711 15.99746809 -13.24416257 H 14.01476359 13.29328933 -15.37007616 C 14.12582025 16.40243634 -16.31329528 C 14.47515639 16.42308377 -13.99422819 C 14.71177903 15.01899719 -15.91273097 H 15.05326309 17.25235804 -13.56214966 O 15.22087004 17.27413949 -16.72607196 C 15.41702683 15.36130020 -14.57337450 H 15.50053760 14.46462166 -13.93577011 O 15.59154852 14.43791642 -16.89588474 H 15.69088240 16.48877169 -18.61750576 C 16.15952354 16.67537698 -17.63305971 C 16.70840385 15.34468095 -17.12206681 O 16.72852464 15.95270431 -14.74579709 H 16.96792196 17.40763373 -17.76362225 H 17.29875463 13.44711216 -15.86541497 H 17.34177315 14.88374878 -17.89023346 C 17.50746051 15.38417396 -15.79938615 O 17.94416443 14.06468284 -15.46335459 H 18.37915529 17.94340435 -14.74264889 C 18.79315415 16.24433616 -15.96610827 C 19.17214755 17.18895322 -14.85904248 H 19.21947619 16.65056152 -13.90092468 O 19.43735927 16.11919107 -17.00438245 H 20.13003482 17.66511377 -15.09559225 16 Lattice="24.99289884 0.0 0.0 0.0 24.99289884 0.0 0.0 0.0 24.99289884" Properties=species:S:1:pos:R:3 dft_energy_ryd=-165.33806364 molecule_idx=3003 crystal_idx=2615 pbc="F F F" H 11.05846885 13.05147755 -13.38134087 H 11.55131575 9.46804156 -10.55608916 O 11.71889972 10.91258182 -11.99595627 H 11.76958774 11.86246638 -14.49670688 H 11.84500571 15.44033126 -13.09034078 C 12.00103581 12.58056394 -13.69855362 C 12.27846434 10.22616714 -10.87220261 H 12.46931819 10.92529144 -10.03630010 C 12.65855526 11.85859018 -12.52817386 C 12.90183066 15.16067929 -13.20394844 H 12.95625749 12.57718318 -11.73957301 S 13.07713398 13.84522531 -14.44622691 H 13.23026808 9.73262999 -11.14410544 H 13.31694143 14.86106138 -12.23290853 H 13.46156612 16.02862793 -13.57448760 H 13.57210354 11.33583424 -12.86983852 20 Lattice="30.52758996 0.0 0.0 0.0 30.52758996 0.0 0.0 0.0 30.52758996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-240.37396031 molecule_idx=3004 crystal_idx=2616 pbc="F F F" H 13.35604893 13.66918262 -15.33198516 H 13.54473809 15.43297602 -17.05292224 H 13.70571391 17.15326185 -18.11303959 O 13.89580816 12.43250287 -13.31074929 C 14.18639749 14.37403905 -15.31238372 C 14.30220537 15.38036390 -16.26944064 N 14.60823227 17.61018722 -18.15068649 H 14.73609136 18.39267423 -18.78442931 C 14.92673698 13.12400434 -13.30127658 C 15.14175497 14.23997979 -14.29216510 C 15.38053142 16.28230264 -16.23011224 C 15.59550128 17.39824896 -17.22100809 H 15.78618677 12.12960121 -11.73784788 N 15.91406463 12.91210597 -12.37159848 C 16.22007718 15.14191931 -14.25284047 C 16.33587592 16.14823799 -15.20989889 O 16.62650922 18.08980208 -17.21152679 H 16.81655825 13.36901453 -12.40924302 H 16.97754210 15.08930423 -13.46935921 H 17.16623429 16.85309980 -15.19029540 14 Lattice="24.46322256 0.0 0.0 0.0 24.46322256 0.0 0.0 0.0 24.46322256" Properties=species:S:1:pos:R:3 dft_energy_ryd=-165.55162296 molecule_idx=3005 crystal_idx=2617 pbc="F F F" H 9.74104638 11.96876878 -12.92247975 H 10.35883626 14.32501594 -13.59487638 H 10.69143307 9.83176477 -11.98875810 C 10.77360817 11.90632442 -12.58419548 N 11.21426267 14.25765748 -13.05639729 C 11.30747623 10.73275949 -12.06689926 C 11.64186010 13.02166087 -12.63026949 H 11.93830611 14.94700468 -13.23468508 N 12.57874019 10.61032813 -11.63624810 N 12.92251274 12.94288336 -12.22133593 C 13.32347071 11.73790401 -11.75323050 N 14.64229562 11.63842231 -11.38750238 H 14.92360120 10.81151300 -10.87428066 H 15.17035428 12.49579654 -11.27664538 14 Lattice="17.11792656 0.0 0.0 0.0 17.11792656 0.0 0.0 0.0 17.11792656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.29345728 molecule_idx=3006 crystal_idx=2617 pbc="F F F" H 7.68442095 9.99689495 -9.54840168 O 7.15365279 8.26027919 -8.51294526 C 7.64148533 9.61715814 -8.50887475 H 9.42757516 7.11510783 -7.56358487 H 8.14125622 7.76142819 -10.28755051 C 8.08290636 7.42584352 -9.23367616 H 7.68196286 6.40368557 -9.19702832 H 6.91847235 10.21062134 -7.93263133 C 9.02908388 9.68614167 -7.87831660 H 8.97073698 9.35054930 -6.82444428 H 9.43002460 10.70830270 -7.91494616 C 9.47050140 7.49483238 -8.60311514 O 9.95833594 8.85170940 -8.59905450 H 10.19351210 6.90137274 -9.17935733 44 Lattice="49.29291612 0.0 0.0 0.0 49.29291612 0.0 0.0 0.0 49.29291612" Properties=species:S:1:pos:R:3 dft_energy_ryd=-343.7811127 molecule_idx=3007 crystal_idx=2618 pbc="F F F" H 19.64150552 29.31950370 26.13752093 H 19.80962762 31.31642530 24.64598475 C 20.25174548 29.28047994 25.23438367 C 20.34323561 30.39867569 24.39965279 H 20.86024998 27.23142160 25.59029064 C 20.93351903 28.09705919 24.93958594 C 21.12977578 30.32231493 23.24414396 H 21.21027533 31.18165604 22.57775422 C 21.73440507 28.02918756 23.78537762 C 21.82011695 29.14861631 22.93605412 O 21.95864186 25.41008409 25.15432691 H 22.43535960 29.09556976 22.03519220 N 22.48834321 26.88578248 23.43478030 C 22.59531984 25.70935262 24.14357654 H 22.80814149 23.33562671 24.69519635 H 23.08503621 26.96601867 22.61504392 O 23.53944632 24.89565811 23.54501372 H 23.77772175 22.57967137 22.37378538 C 23.79010247 23.65725801 24.31282363 H 24.17096954 24.58279958 26.20633511 C 24.27185275 22.59483881 23.35125529 C 24.70589257 23.93145033 25.50172250 H 24.84066487 22.96193284 26.00323618 C 25.09025322 21.62142507 23.68451776 H 25.25885765 19.79170022 24.59479864 C 25.80230399 20.58760527 24.06874272 H 25.95888319 25.61667501 24.96922626 C 26.07108599 24.53565564 25.13955776 H 26.41969204 24.10669790 24.18808320 H 26.58784643 22.19953851 26.49600136 H 26.73430251 24.66707174 27.19856266 C 27.12217455 24.28962640 26.23792519 C 27.27894483 20.33045268 23.83696072 H 27.39865706 19.25317355 23.64098019 C 27.49975594 22.80540938 26.38090449 H 27.60656590 20.86470790 22.93281834 H 27.86590740 20.26317587 25.93853431 H 27.94339479 22.74355253 24.25982584 H 28.03101863 24.87305813 26.01458304 H 28.08024201 22.65617427 27.30508976 C 28.21081983 20.73429596 25.00294748 C 28.30282664 22.26622205 25.18520809 H 29.20548781 20.31372851 24.79093645 H 29.35401395 22.57365312 25.29574228 25 Lattice="29.01804696 0.0 0.0 0.0 29.01804696 0.0 0.0 0.0 29.01804696" Properties=species:S:1:pos:R:3 dft_energy_ryd=-317.03400477 molecule_idx=3008 crystal_idx=2619 pbc="F F F" O 13.70231380 11.69188219 -13.26924067 H 12.88256987 13.66685095 -14.93530030 H 13.02442422 16.24098764 -16.20248124 H 13.15521929 17.64487141 -15.08859278 C 13.64647216 12.91356586 -13.06244367 C 13.70814305 13.88638732 -14.23709726 H 13.52421401 12.88518602 -11.01244203 C 13.71742751 16.88242649 -15.64408838 O 13.68068468 15.25645572 -13.80980150 N 13.56715755 13.48406272 -11.82995190 O 14.12108888 12.98611492 -17.08767449 H 13.54207420 14.49562100 -11.74365822 H 14.38731752 17.38238076 -16.35627379 C 14.54303347 16.03382998 -14.68654965 C 15.05371641 13.75899771 -14.98443061 C 14.92858830 12.78601415 -16.17658662 O 15.29265816 15.07528532 -15.47855342 H 14.90491079 17.47178596 -13.11439758 C 15.48541280 16.84229301 -13.80250227 H 15.85896324 13.44944432 -14.29090750 N 15.78111839 11.71898133 -16.13197540 H 16.11758273 16.15988473 -13.21912161 H 15.64466183 10.97701694 -16.81256196 H 16.12214535 17.48635361 -14.42225123 H 16.28642479 11.50164294 -15.27943892 24 Lattice="32.43154572 0.0 0.0 0.0 32.43154572 0.0 0.0 0.0 32.43154572" Properties=species:S:1:pos:R:3 dft_energy_ryd=-273.82158715 molecule_idx=3009 crystal_idx=2620 pbc="F F F" H 13.06076864 16.61702327 -17.67777214 H 13.83417110 15.09813097 -18.24566850 C 13.93181568 16.18755923 -18.18585063 H 14.03994396 16.62357082 -19.18558060 H 14.16522645 16.20879331 -15.51718236 H 14.49057567 18.41731256 -16.71544968 H 14.98978814 14.76710065 -16.20261598 C 15.08957796 15.84196720 -15.98552529 N 15.14229310 16.51770811 -17.36745827 C 15.34242303 17.99976917 -17.26428418 H 15.39283641 18.41885505 -18.27590134 H 15.98027204 16.12348458 -17.82806390 H 16.31007856 15.42574687 -14.30436888 C 16.33627740 16.10874463 -15.17918832 H 16.27267120 18.18587339 -16.71963381 H 16.38279545 17.14288480 -14.80906103 H 17.53419080 14.66330667 -16.24473787 C 17.63867167 15.71553315 -15.91775727 H 17.82934349 16.35631215 -16.80347507 N 18.79936078 15.81463477 -15.06072234 S 17.96149554 13.65658678 -13.72759315 H 19.35591327 16.66837278 -15.07117031 C 18.98711723 15.01816509 -13.92102223 S 20.22789468 15.51806621 -12.88541897 18 Lattice="29.98680048 0.0 0.0 0.0 29.98680048 0.0 0.0 0.0 29.98680048" Properties=species:S:1:pos:R:3 dft_energy_ryd=-269.08062801 molecule_idx=3010 crystal_idx=2621 pbc="F F F" H 13.54716118 12.07991301 -11.92415104 H 13.76137516 13.10778661 -14.48673849 C 14.06466502 12.94542017 -12.32190543 C 14.19110971 13.48212251 -13.56532655 H 14.37567075 14.51366750 -17.66266569 H 14.51011778 15.11873193 -19.32214832 N 14.68375040 15.21631024 -18.33021622 O 14.75883894 13.70051189 -11.39063106 C 15.01670301 14.65821084 -13.42282322 N 15.14770228 15.42689855 -15.69148591 C 15.32941932 14.73858136 -12.08348188 C 15.37972444 16.30312842 -17.91399444 C 15.44553675 15.59069081 -14.43538229 N 15.59662609 16.37565281 -16.55167847 H 15.91574345 15.44073728 -11.50120786 S 15.96561787 17.50820203 -18.91289801 H 16.03975403 16.45818625 -14.10652981 H 16.12851651 17.19328047 -16.23476808 15 Lattice="20.9319768 0.0 0.0 0.0 20.9319768 0.0 0.0 0.0 20.9319768" Properties=species:S:1:pos:R:3 dft_energy_ryd=-89.06318045 molecule_idx=3011 crystal_idx=2622 pbc="F F F" H 8.00063544 10.74922528 -9.69862237 H 8.73702356 8.71364540 -11.28988747 C 8.96688338 10.57743061 -10.16780732 C 9.33380734 9.56275856 -10.96430299 H 10.03959709 12.46395310 -9.55512569 H 10.20679425 11.71107410 -12.16070058 C 10.22050301 11.45490622 -9.94029987 C 10.83518415 9.75189363 -11.28314631 C 10.85267696 11.31549932 -11.36440238 H 11.22160764 9.19049021 -12.14067629 C 11.24720806 10.60271737 -9.15764680 H 11.54369269 10.78805887 -8.12736845 C 11.61148105 9.58899927 -9.95588198 H 11.86833502 11.73073247 -11.42513171 H 12.27084267 8.75488790 -9.72527223 17 Lattice="26.29340784 0.0 0.0 0.0 26.29340784 0.0 0.0 0.0 26.29340784" Properties=species:S:1:pos:R:3 dft_energy_ryd=-199.42737216 molecule_idx=3012 crystal_idx=2623 pbc="F F F" O 11.36809017 12.22196029 -13.93223175 H 11.65686276 14.15501261 -15.62007694 H 11.48495561 11.59083557 -13.16293213 H 11.85688299 9.71624825 -10.71247402 C 12.43496561 14.13189495 -14.85793829 C 12.38554612 13.12543196 -13.88123961 N 12.44908340 11.17128762 -11.75653742 O 12.62196627 10.31841934 -10.64644381 C 13.37720286 12.07680950 -11.81784848 C 13.45856532 15.07836226 -14.83817752 C 13.38830794 13.07392306 -12.87004868 H 13.47595737 15.86062807 -15.59764487 H 14.16664175 12.10716692 -11.05525733 C 14.41973084 14.03666067 -12.88628204 C 14.46053863 15.03328006 -13.85518337 H 15.19070708 13.98642322 -12.11492228 H 15.26016989 15.77183022 -13.85093620 26 Lattice="29.91519972 0.0 0.0 0.0 29.91519972 0.0 0.0 0.0 29.91519972" Properties=species:S:1:pos:R:3 dft_energy_ryd=-388.5874229 molecule_idx=3013 crystal_idx=2624 pbc="F F F" H 11.61284000 15.51134939 -17.34899144 H 11.70886975 16.85319791 -16.16766936 O 12.06065740 14.62945341 -14.85422753 C 12.26185315 16.29262346 -16.93266027 H 12.63764909 16.95729517 -17.71689422 H 12.89565368 14.40967111 -12.44579390 C 13.17645728 14.89969138 -15.27287591 O 13.45467018 15.69422534 -16.34582148 H 13.71944909 12.93484439 -11.83245529 C 13.84419878 13.85475358 -12.41786180 O 14.18820482 13.38251881 -13.74613996 N 14.36913606 14.50659232 -14.61806949 H 14.65536228 14.47295828 -12.00763957 H 15.25218557 14.47294311 -17.89992729 N 15.53843116 14.50658749 -15.28949733 O 15.71935734 13.38252019 -16.16140894 C 16.06334958 13.85474355 -17.48969542 H 16.18809854 12.93483826 -18.07511068 O 16.45290687 15.69419289 -13.56171129 C 16.73114894 14.89984019 -14.63481584 H 17.01189291 14.40966546 -17.46177351 H 17.26993711 16.95729435 -12.19066518 C 17.64572199 16.29262450 -12.97489320 O 17.84688203 14.62939019 -15.05327299 H 18.19868594 16.85318434 -13.73990759 H 18.29474814 15.51134859 -12.55856796 21 Lattice="24.285728879999997 0.0 0.0 0.0 24.285728879999997 0.0 0.0 0.0 24.285728879999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-448.79125651 molecule_idx=3014 crystal_idx=2625 pbc="F F F" O 9.94894493 13.82795130 -9.92943404 O 10.14636921 13.49292614 -12.42910469 H 10.17537471 11.71325398 -11.31335491 H 10.32583494 11.57111724 -13.09768060 S 10.42028197 14.51071569 -11.14380414 C 10.64779150 12.13203122 -12.21404774 O 12.08941805 14.42617413 -11.14816676 H 12.12351215 10.32178878 -10.83392884 C 12.18237541 12.12722180 -12.07748779 H 12.25893379 12.69587917 -9.96922720 O 12.36784785 9.76189957 -12.78269785 H 12.43561679 13.52109544 -13.74840052 O 12.56249849 11.61336603 -14.47000775 C 12.60925649 13.07404085 -10.94247773 C 12.65994146 10.71234706 -11.70907517 C 12.84670853 12.56934424 -13.39476658 S 13.18144519 10.09254441 -14.20554446 H 13.70024614 13.19665169 -10.91237654 H 13.74301073 10.70966644 -11.50711363 H 13.93630076 12.65631526 -13.26809017 O 14.60547200 10.24085076 -13.87039405 26 Lattice="30.45932316 0.0 0.0 0.0 30.45932316 0.0 0.0 0.0 30.45932316" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.54490472 molecule_idx=3015 crystal_idx=2626 pbc="T T T" H 13.05253496 15.12107197 15.28318514 H 13.05593827 15.68671466 17.59288100 H 13.11879242 13.92912476 17.27625093 O 13.35176119 14.52436622 12.80839666 H 13.59537453 14.57142384 18.86480011 C 13.62274035 14.76341043 17.78380531 C 14.04574153 15.38629720 14.90983515 C 14.24662009 15.08266916 13.44524555 O 14.61996390 16.58248961 15.47781291 H 15.05785069 15.53101900 10.74381479 C 15.07734131 14.91669918 17.32855112 C 15.21339189 15.31269074 15.86517651 H 15.33276787 16.94386461 18.08056687 C 15.59555870 15.36861432 12.81190011 H 15.59975274 13.95387931 17.43214479 H 15.59153718 13.90971206 11.23068992 C 15.77570277 14.98298559 11.36841141 C 15.81963388 15.96321155 18.17995646 H 15.79853005 15.66763394 19.23749767 O 16.21872115 16.61110122 13.23790389 C 16.55111355 15.00734722 15.20728553 C 16.76534728 15.38312003 13.76294337 H 16.79449191 15.23045262 11.04720708 H 16.86740504 16.05616941 17.86529156 O 17.42068785 14.35744911 15.78996001 H 17.74793622 15.09371935 13.37365099 36 Lattice="31.61329668 0.0 0.0 0.0 31.61329668 0.0 0.0 0.0 31.61329668" Properties=species:S:1:pos:R:3 dft_energy_ryd=-435.14465781 molecule_idx=3016 crystal_idx=2627 pbc="F F F" H 12.91432070 16.09007901 -15.44274146 H 12.95273339 14.20011687 -17.16180686 H 13.14739744 16.50708971 -17.83858214 H 13.39976829 17.62757429 -13.52599739 H 13.77109593 15.21863889 -14.16101314 C 13.86965604 16.02551469 -14.90174815 C 13.99590771 14.04062972 -17.49039072 H 14.14619878 13.02055180 -17.85895206 C 14.19168546 16.29921418 -18.13686526 H 14.20273313 18.14557555 -15.00848339 C 14.20056835 17.36875397 -14.23119027 O 14.29980695 14.93336116 -18.58016066 H 14.49877345 16.93717682 -18.97212883 N 14.88090273 14.25231853 -16.35837293 C 14.98106671 15.63778569 -15.87892132 N 15.06793061 16.57070270 -17.01309594 H 15.45039448 17.48883493 -12.42463239 C 15.58304724 17.35839508 -13.50721841 H 15.91626579 15.21360113 -13.22382861 C 16.14039196 13.62227840 -16.34009483 H 16.18367800 18.20790473 -13.85972450 C 16.37873350 17.02129746 -17.21642730 C 16.37550121 16.06264521 -13.75091063 C 16.41025375 15.70901625 -15.23775666 O 16.43304128 12.56727745 -16.89581921 O 16.79715287 17.63088012 -18.19754548 N 16.96787173 14.37405464 -15.49309298 N 17.10464512 16.72522393 -16.04645702 H 17.40203980 16.15973629 -13.36841016 C 18.41193326 14.28996900 -15.60477242 C 18.54790489 16.58375334 -16.12303295 H 18.66996774 13.29699249 -15.98761315 H 18.85931952 14.46654593 -14.60938758 H 18.97896111 16.79752722 -15.12743487 H 18.92605943 17.28047847 -16.87825734 O 18.93191120 15.25812401 -16.53675280 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=3017 crystal_idx=2628 pbc="F F F" H 4.68309589 5.72529271 -5.07417177 O 4.79278546 4.83074434 -4.70635281 H 5.52411865 4.44396296 -5.21947543 29 Lattice="28.36951236 0.0 0.0 0.0 28.36951236 0.0 0.0 0.0 28.36951236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-234.31843817 molecule_idx=3018 crystal_idx=2628 pbc="F F F" O 11.46802285 13.78423167 -16.18411495 H 12.13397923 14.78101439 -13.87385677 O 11.97168324 11.84103151 -15.14998866 C 12.03319139 13.06419677 -15.17318333 H 11.79070225 14.74144096 -16.10375842 C 12.74028253 13.89199280 -14.10274249 H 12.79991382 13.27660456 -13.19893079 H 13.11971792 16.52395912 -16.90104205 N 13.04778504 16.01072282 -16.01963930 H 14.00923894 14.27513283 -16.67688023 H 13.10042875 16.70152981 -15.26690251 H 13.99708256 16.19286533 -13.34896907 H 14.02358535 14.37161507 -11.64385978 C 14.16152652 15.03433807 -15.89580297 C 14.17098230 14.34961910 -14.51324822 H 14.48227843 12.03059664 -12.84191139 C 14.70414467 15.35283121 -13.45983924 H 14.69519169 12.38958827 -15.28624416 C 14.97179855 14.71240477 -12.08971753 H 15.15389311 15.49119327 -16.05788998 C 15.12379407 13.13363322 -14.59753126 H 15.38880733 15.46752212 -11.40640494 H 15.65136770 15.77186702 -13.84320818 C 15.40453309 12.49015429 -13.23086090 C 15.93529240 13.52362316 -12.22572608 H 16.07848384 13.47669775 -15.03428848 H 16.10618243 13.05512105 -11.24493216 H 16.12853290 11.67149465 -13.35459085 H 16.91225590 13.89765651 -12.57861416 52 Lattice="46.8259974 0.0 0.0 0.0 46.8259974 0.0 0.0 0.0 46.8259974" Properties=species:S:1:pos:R:3 dft_energy_ryd=-360.5813008 molecule_idx=3019 crystal_idx=2629 pbc="F F F" H 20.75393087 21.02469581 -23.32312392 H 20.83788752 23.38651055 -23.15605872 H 20.99189611 22.16937454 -24.99619242 H 21.60515883 22.63976381 -19.19537937 H 21.61631031 20.02698049 -22.13609032 C 21.72612212 20.87656201 -22.83064477 H 21.82585549 24.12946849 -21.89602459 C 21.83393143 23.36756993 -22.68852400 H 21.79534966 22.28493560 -26.56775895 N 21.98984185 22.07060377 -22.00671985 C 21.96967403 22.28587024 -25.48193375 H 21.98780713 26.04466390 -26.91403237 H 21.97011016 24.42268086 -17.48713914 H 22.40223006 28.50213748 -26.84445585 N 22.48393969 23.63355884 -25.13638094 C 22.50481730 23.25687320 -19.22467266 C 22.70780302 24.26095764 -18.27442503 C 22.80237677 20.51190288 -23.84896339 C 22.90539025 23.76930468 -23.72871418 C 22.90655555 26.43497679 -26.47230691 C 22.89592364 21.14748592 -25.10639433 H 23.18242795 20.95858620 -20.72986640 H 23.16735120 24.82643478 -23.58262937 C 23.24485176 21.93012878 -21.25144127 C 23.13578557 27.81215679 -26.42411218 H 23.29812259 23.77741467 -27.05306081 C 23.45050189 23.03410884 -20.23864606 C 23.58970220 24.04352648 -26.02444105 H 23.67440298 19.04394542 -22.53702680 C 23.84878980 25.53373613 -25.95176421 C 23.75438493 19.53769009 -23.50828538 H 23.83451801 23.18915139 -23.53812193 C 23.85877269 25.05916279 -18.32885167 C 23.92578346 20.77705422 -25.98587288 H 23.98070452 21.25670073 -26.96534592 H 24.13784256 21.87223199 -21.90729354 H 24.01751873 25.84084268 -17.58587293 C 24.30914851 28.30817606 -25.84077452 H 24.52868899 23.49305952 -25.79457774 C 24.59284917 23.84490336 -20.29206876 H 24.49078886 29.38263327 -25.80755752 C 24.78971984 19.19161864 -24.38026374 C 24.79985193 24.85271241 -19.34232087 C 24.87287276 19.81255747 -25.63064350 C 25.01587488 26.03955058 -25.36419472 H 25.32338435 23.68268716 -21.08780552 C 25.24671211 27.41956964 -25.30389706 H 25.52287437 18.43851995 -24.08903727 H 25.66753431 19.54399682 -26.32645721 H 25.74661805 25.34320655 -24.94730828 H 25.69204036 25.47816973 -19.39495677 H 26.15769353 27.79991382 -24.84059305 38 Lattice="40.34070432 0.0 0.0 0.0 40.34070432 0.0 0.0 0.0 40.34070432" Properties=species:S:1:pos:R:3 dft_energy_ryd=-434.18808971 molecule_idx=3020 crystal_idx=2630 pbc="F F F" H 17.18491492 21.78319458 -23.07046070 H 17.63389338 20.41540068 -21.22773858 H 17.86235280 19.22873147 -23.68005225 H 17.88174081 21.51364830 -24.68223108 C 18.08601335 21.45110207 -23.60442695 S 18.26227262 17.58726790 -18.25932553 S 18.50846199 18.19321498 -21.11277018 C 18.48588766 20.00665188 -23.22012474 S 18.50802637 17.04251123 -15.46460206 C 18.52365567 19.95132743 -21.67195005 C 19.11669284 17.88336670 -16.76889262 C 19.14694595 18.42912683 -19.49650012 H 19.15090880 23.04980615 -22.46673058 C 19.35925949 22.27836291 -23.22060779 H 19.57367249 21.59372852 -20.65431307 H 19.78435687 22.77720267 -24.10194105 C 19.82724967 20.73560400 -21.29296182 C 19.98817875 19.98907528 -23.57640209 H 20.17513484 20.17529867 -24.64314774 C 20.23790028 18.83033437 -16.76290678 C 20.24208026 19.23116904 -19.27422568 C 20.33494987 21.20181130 -22.68447392 H 20.39414153 18.62701005 -14.63316029 H 20.49013020 19.06075479 -23.27385350 C 20.76823322 19.45227630 -17.94423464 C 20.82512423 19.11498525 -15.50706720 C 20.86730592 19.86309227 -20.50857318 H 21.12068857 19.03661123 -21.20272382 H 21.38169532 21.52510841 -22.68806396 C 21.91118938 20.30735034 -17.79972267 C 21.90931197 19.97033663 -15.38908017 C 22.09855317 20.66208825 -20.22259294 H 22.34563325 20.17089626 -14.41034301 C 22.45489833 20.55726651 -16.53674472 C 22.54402433 20.88460918 -18.97490339 H 22.63045196 21.08546580 -21.07398801 H 23.32363435 21.21479829 -16.46354886 H 23.43479709 21.49377578 -18.80897673 13 Lattice="21.66878196 0.0 0.0 0.0 21.66878196 0.0 0.0 0.0 21.66878196" Properties=species:S:1:pos:R:3 dft_energy_ryd=-234.93823068 molecule_idx=3021 crystal_idx=2631 pbc="F F F" H 9.43566171 11.06632712 -10.32920439 O 10.01744410 11.09851349 -13.05317318 H 10.71303517 8.69560739 -11.36309300 C 10.29831691 10.33111667 -12.15117834 C 10.44542776 10.77070364 -10.64534362 H 10.43770314 9.54425390 -8.96887958 O 10.73978525 13.13852922 -10.86607402 N 10.93620217 9.63172510 -9.85454968 O 10.49260878 9.00367844 -12.30090902 C 11.37243759 11.98034017 -10.54659645 H 11.41326860 13.85393556 -10.83827450 H 11.93309627 9.76848201 -9.65209885 O 12.55029108 11.90206590 -10.21590391 35 Lattice="40.1779224 0.0 0.0 0.0 40.1779224 0.0 0.0 0.0 40.1779224" Properties=species:S:1:pos:R:3 dft_energy_ryd=-343.70471132 molecule_idx=3022 crystal_idx=2632 pbc="F F F" H 16.22995532 17.22823765 -18.34136885 H 16.38388738 19.76161514 -17.69265558 H 17.33273387 16.82805813 -17.01170716 C 17.28939046 17.12472509 -18.07023886 C 17.41550062 19.55807566 -17.37683892 H 17.40397832 19.24382610 -16.32212546 H 17.74438428 16.33953446 -18.68569594 H 17.99810430 20.48432721 -17.46905600 C 18.01933665 18.45312195 -18.25992851 S 17.98071020 18.98675140 -20.03705340 H 19.30981386 22.52381739 -23.91548861 H 19.38389987 17.29458826 -16.20074258 N 19.49163831 18.29287590 -18.04100386 N 19.61681334 21.06524081 -21.76887290 H 19.78420388 19.03859765 -16.04926350 C 19.59793457 19.66866601 -19.78101881 C 19.93449362 18.12751728 -16.65557918 C 20.33893424 22.17549821 -23.76325647 N 20.23400998 19.23524177 -18.72465855 C 20.21612244 20.57125358 -20.71322637 H 20.50043184 21.26733348 -24.37379219 N 20.53439076 21.94715149 -22.33978914 H 21.03273277 22.96114374 -24.09269035 H 21.00237554 17.88047029 -16.66508152 N 21.51718785 21.06736735 -20.52967803 C 21.91241417 21.61457258 -21.84737533 H 21.95786822 19.68868863 -22.87280054 H 22.24996832 23.59368651 -21.05465568 H 22.16851055 20.43720237 -20.06340798 C 22.61946708 20.55213716 -22.71687909 H 22.90601437 20.96797141 -23.69318577 C 22.75663126 22.88056670 -21.71485637 H 22.91036554 23.34358806 -22.70045353 H 23.53320185 20.21102465 -22.20896448 H 23.74528690 22.63821863 -21.29930339 32 Lattice="33.56234028 0.0 0.0 0.0 33.56234028 0.0 0.0 0.0 33.56234028" Properties=species:S:1:pos:R:3 dft_energy_ryd=-264.93195711 molecule_idx=3023 crystal_idx=2633 pbc="F F F" H 13.84078506 16.87616746 -18.31653063 N 14.68254955 18.71391390 -18.91169268 H 14.74329179 17.91764233 -16.28795207 C 14.84242553 17.31960983 -18.37164454 H 15.22319288 16.44769610 -20.31023234 C 15.47969954 17.47593339 -16.97416719 H 15.62809647 16.92169676 -14.34064260 C 15.75254630 16.54752548 -19.35361250 N 15.75774944 19.35565931 -19.04310282 H 15.93442188 15.53486793 -18.96954671 H 16.05370545 15.27228832 -16.79655993 C 16.25743846 16.26898389 -16.38300990 H 16.05700067 14.23114160 -14.41309250 C 16.43094174 16.36249428 -14.83978416 H 16.64201119 15.18057633 -13.03135630 C 16.74757460 15.03303466 -14.11688863 C 16.81817437 18.26857647 -17.13993662 C 16.99522335 18.60408563 -18.63719170 C 17.07161897 17.33915686 -19.52244583 H 16.91041297 19.18770123 -16.54561926 H 17.21794971 17.65364856 -20.56401377 C 17.61470692 17.05685654 -16.58023159 C 17.80152687 17.09817184 -15.03127295 H 17.85007335 19.26919633 -18.80626186 H 17.94603215 16.73913154 -19.23805473 H 17.98040821 18.08757891 -14.59151133 C 18.21654734 14.72101913 -14.45070391 H 18.47146791 16.70196809 -17.16706301 H 18.30166654 14.20895595 -15.42496708 H 18.74848666 14.11088855 -13.71072031 C 18.87207051 16.09471942 -14.61456393 O 20.06170896 16.35061868 -14.46713191 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=3024 crystal_idx=2634 pbc="F F F" H 4.86215707 4.64014708 -4.30462082 O 4.89130004 4.73293949 -5.27327098 H 5.24654289 5.62691343 -5.42210821 22 Lattice="23.82791796 0.0 0.0 0.0 23.82791796 0.0 0.0 0.0 23.82791796" Properties=species:S:1:pos:R:3 dft_energy_ryd=-221.97873288 molecule_idx=3025 crystal_idx=2634 pbc="F F F" H 10.05487346 11.30987595 -10.50499566 H 10.19792001 13.51176859 -11.35198211 H 10.21480092 10.41657309 -12.74311942 H 10.34120632 12.61598157 -13.59222678 C 11.08021260 11.07182828 -10.80673724 C 11.18239365 10.50443515 -12.23852469 C 11.22563720 13.36198108 -11.69804309 C 11.31782922 12.79413384 -13.13022811 H 11.53146067 10.42291809 -10.04902673 O 11.74843068 12.88848936 -9.43059567 H 11.69740741 9.53956181 -12.28774580 N 11.83087500 12.39872369 -10.67651684 H 11.78437857 14.29408961 -11.56476998 H 11.92112065 13.41176195 -13.80310446 N 11.99928283 11.42483194 -13.14678076 O 12.08590420 10.93531793 -14.39251665 C 13.28364739 12.15204567 -11.08286827 C 13.38152558 11.58623872 -12.51488172 H 13.66901435 11.47169696 -10.31654239 H 13.76952845 13.12607636 -10.96823322 H 13.82075390 10.58445709 -12.55776511 H 13.92449089 12.23990718 -13.20548902 22 Lattice="31.20300792 0.0 0.0 0.0 31.20300792 0.0 0.0 0.0 31.20300792" Properties=species:S:1:pos:R:3 dft_energy_ryd=-237.12910999 molecule_idx=3026 crystal_idx=2635 pbc="F F F" H 12.79602816 16.84429214 -14.29720071 H 12.80713650 14.35805433 -14.27065853 C 13.83604206 17.06745550 -14.00846967 H 13.93611821 16.77336926 -12.95206424 C 13.84945876 14.16101165 -13.97159740 H 13.94114624 14.48820947 -12.92431238 H 13.98919889 18.15151146 -14.08165907 H 14.02067316 13.07783733 -14.01109562 C 14.81194464 16.31703770 -14.87973807 C 14.81813782 14.89847952 -14.86100417 H 15.69528806 18.11408177 -15.71563250 H 15.71615614 13.08678638 -15.64614155 C 15.69823315 17.02347849 -15.70987822 C 15.71132325 14.17736887 -15.67021847 C 16.57450462 16.29797934 -16.51411316 C 16.58177753 14.88739830 -16.49309507 N 17.55712499 16.67848345 -17.42538462 N 17.56962968 14.48982994 -17.39144340 H 17.82639761 17.62152272 -17.68268872 H 17.84944578 13.54209374 -17.61833481 C 18.19402233 15.57872620 -17.98198556 S 19.42411942 15.56889947 -19.09719120 33 Lattice="35.9239482 0.0 0.0 0.0 35.9239482 0.0 0.0 0.0 35.9239482" Properties=species:S:1:pos:R:3 dft_energy_ryd=-408.10695363 molecule_idx=3027 crystal_idx=2636 pbc="F F F" H 15.09772334 16.77481818 -18.10357503 H 15.27320668 20.60365362 -20.05225308 H 15.27090479 15.05688458 -18.56829861 H 15.55321520 20.39339218 -17.27510657 C 15.80458988 16.00939837 -18.45790178 C 16.14351511 19.94737604 -20.04956089 H 16.31745186 19.86484651 -22.19716703 H 16.17028371 16.33597809 -19.44298962 N 16.29450564 19.75066801 -17.54074862 C 16.73707736 19.52596025 -21.24948906 C 16.70684371 19.49192235 -18.85991107 C 16.94231969 15.84201009 -17.50189132 O 16.99261876 19.20356443 -15.38228154 N 17.16574787 14.65967909 -16.89777427 C 17.09179077 19.11841968 -16.60112525 C 17.85512549 18.68249454 -21.25006288 C 17.82040351 18.63585399 -18.84574729 C 17.91753775 16.80475005 -17.11541034 C 18.14329422 18.25773902 -17.41023886 H 18.30054006 18.37594786 -22.19577657 N 18.28116277 14.85504961 -16.12683198 H 18.65349271 14.09782871 -15.56499523 C 18.40351393 18.23000641 -20.03757739 C 18.73731527 16.12436466 -16.24763304 H 19.26997870 17.56754366 -20.02839011 C 19.55589066 18.60269801 -16.94404329 O 19.87904822 16.57477114 -15.62847671 C 20.12115449 19.84434609 -17.31112286 C 20.29160193 17.81495064 -16.08669779 N 20.62908641 20.86514987 -17.59060957 N 21.54122049 18.10218914 -15.61362949 H 21.85497703 17.58787613 -14.79663783 H 21.85157148 19.06657847 -15.69475465 18 Lattice="25.27951356 0.0 0.0 0.0 25.27951356 0.0 0.0 0.0 25.27951356" Properties=species:S:1:pos:R:3 dft_energy_ryd=-183.77599481 molecule_idx=3028 crystal_idx=2637 pbc="F F F" H 10.34890419 13.43061293 -12.32685188 H 10.61241744 11.84223701 -11.53937784 C 11.08711269 12.63845735 -12.13210221 H 11.16074739 11.70486099 -14.23052053 C 11.78691081 12.08002636 -13.41833216 H 12.38018694 13.57577855 -10.48156370 C 12.40932199 13.19889799 -11.50610490 O 12.63282698 9.84373435 -12.64295313 C 12.63490108 11.06159216 -12.64048622 C 12.64022548 14.21579327 -12.63421316 O 12.64165621 15.43385381 -12.63181610 C 12.86791982 13.20275574 -13.76652911 H 12.89813446 13.58401304 -14.78942189 C 13.48641631 12.07390504 -11.85883862 H 14.11147934 11.69341016 -11.04829149 C 14.18798914 12.63461445 -13.14324713 H 14.65886397 11.83856145 -13.73926959 H 14.92980466 13.42271419 -12.94589928 22 Lattice="23.353860599999997 0.0 0.0 0.0 23.353860599999997 0.0 0.0 0.0 23.353860599999997" Properties=species:S:1:pos:R:3 dft_energy_ryd=-306.46319324 molecule_idx=3029 crystal_idx=2638 pbc="F F F" H 9.48010548 11.93868962 -12.18590097 H 9.87560958 9.66917397 -10.90228120 O 10.18549365 10.32059450 -13.20558941 C 10.38440459 11.66947229 -12.75025423 H 10.49146366 12.36197304 -13.59890886 C 10.65238371 10.06590518 -10.26025699 H 10.90957095 13.54730433 -10.71121505 H 10.81136838 10.15695582 -13.93356641 N 10.94070449 9.69074580 -9.01551989 N 11.52158836 11.03482395 -10.63945293 C 11.71437145 13.34654898 -11.44081084 C 11.63032378 11.85606933 -11.86417588 H 11.54254853 13.96888430 -12.32938243 N 12.00938974 10.44779167 -8.63448475 H 13.16515122 13.12792368 -10.16394610 N 12.37331549 11.25558071 -9.59484405 O 12.99708152 13.72010187 -10.93149481 H 12.81482770 10.39583284 -12.96508716 C 12.91814919 11.43176866 -12.61108300 O 13.13700289 12.25879504 -13.75981796 H 13.76428056 11.47845680 -11.91087130 H 13.51826585 13.09400844 -13.42845665 24 Lattice="31.000483080000002 0.0 0.0 0.0 31.000483080000002 0.0 0.0 0.0 31.000483080000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-411.97260896 molecule_idx=3030 crystal_idx=2639 pbc="F F F" H 12.35719884 13.16387272 -15.08443710 H 12.68373265 13.16651290 -16.87106621 C 12.99735135 12.78821002 -15.89130880 H 13.01395569 11.69149601 -15.88589139 H 13.88648300 15.37886921 -14.70505107 H 14.03848844 15.37108543 -16.50075024 C 14.53112823 15.11051330 -15.55302420 S 14.68907300 13.29889027 -15.57218580 O 15.05777855 18.30937227 -15.23094794 O 15.05638707 12.83389820 -14.23528121 O 15.07785858 17.25020302 -17.53121671 O 15.51374967 12.93875658 -16.72154177 H 15.78855665 16.57577418 -13.46699339 S 15.70406100 17.45155200 -16.22342959 C 15.90792437 15.77572704 -15.46141352 H 16.30035288 14.85055206 -13.57249524 C 16.41052745 15.85084524 -14.02174110 H 16.63012276 15.24945417 -16.10451826 H 17.25073962 19.03654288 -16.94071992 C 17.37158847 18.04065345 -16.49577685 O 17.79527644 16.26062892 -14.03615945 H 17.89146542 18.08152068 -15.53318535 H 17.87030305 17.36180049 -17.19597108 H 18.14962666 16.13699885 -13.13862360 36 Lattice="43.41207528 0.0 0.0 0.0 43.41207528 0.0 0.0 0.0 43.41207528" Properties=species:S:1:pos:R:3 dft_energy_ryd=-459.15316033 molecule_idx=3031 crystal_idx=2640 pbc="F F F" H 17.84792402 18.81401089 -24.19500695 H 18.00057370 20.17865603 -26.30491441 H 18.36178218 17.84136010 -25.59761805 C 18.66086568 18.65681862 -24.91924787 C 18.90918672 19.92965632 -25.73427896 H 19.18683710 19.55838761 -22.47972745 S 19.28992156 21.43558053 -24.76914788 H 19.72763496 19.76648373 -26.45168499 S 20.10552799 17.99221838 -24.01427131 H 20.17959581 21.93851500 -21.82687539 C 20.22178728 19.20933297 -22.66795949 H 20.57506338 18.66657406 -21.77920601 H 20.94933398 20.67308641 -20.85236580 C 21.00535227 20.96343020 -24.19575225 C 21.06793138 21.27808119 -21.76350277 N 21.13768471 20.33899835 -22.89684462 H 21.38549563 20.28330234 -24.96870419 H 21.59690502 21.88524060 -24.21706921 H 21.81144820 21.52311340 -19.19128589 H 22.02285876 23.12505219 -18.43965170 N 22.27066951 23.06935566 -20.51151038 C 22.34042285 22.13027388 -21.64485242 C 22.40300239 22.44492638 -19.21260157 H 22.45902044 22.73526797 -22.55598913 H 22.83329197 24.74178054 -21.62914886 C 23.18656784 24.19902135 -20.74039464 H 23.22875830 21.46983890 -21.58147985 S 23.30282694 25.41613596 -19.39408267 H 23.68071954 23.64187121 -16.95667030 S 24.11843265 21.97277366 -18.63920637 H 24.22151807 23.84996755 -20.92862576 C 24.49916734 23.47869815 -17.67407560 C 24.74748935 24.75153577 -18.48910641 H 25.04657253 25.56699408 -17.81073575 H 25.40778063 23.22969776 -17.10343954 H 25.56043105 24.59434392 -19.21334705 10 Lattice="17.97311376 0.0 0.0 0.0 17.97311376 0.0 0.0 0.0 17.97311376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-216.52035432 molecule_idx=3032 crystal_idx=2641 pbc="F F F" H 7.21507601 9.13963058 -7.81567285 H 7.75492848 10.81393388 -7.47632493 S 7.81086334 7.15031329 -8.99834585 N 7.88411992 9.91195582 -7.92237724 C 8.96456338 9.69223460 -8.68523735 C 9.00547410 8.27773983 -9.28477215 N 10.08575460 8.05797893 -10.04755435 S 10.15910458 10.81965057 -8.97162191 H 10.21504949 7.15604665 -10.49364779 H 10.75493070 8.83038046 -10.15431018 20 Lattice="20.4514632 0.0 0.0 0.0 20.4514632 0.0 0.0 0.0 20.4514632" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.95661997 molecule_idx=3033 crystal_idx=2641 pbc="F F F" H 8.43660506 8.67725615 -9.89711830 H 8.48602860 11.82328762 -10.54808681 H 8.54635234 9.90994369 -11.95569142 H 8.55700182 10.58776244 -8.48951481 C 9.47848572 8.93285268 -9.65159219 C 9.51936592 11.53509108 -10.79361203 C 9.55857162 10.23622199 -11.67273473 C 9.55847128 10.22985010 -8.77247168 H 9.93064392 8.07162258 -9.13642127 H 9.99835289 12.38169415 -11.30878376 H 10.13762035 10.39666142 -12.59485440 H 10.13219388 10.05129999 -7.85035109 N 10.20408936 9.13317097 -10.92594130 N 10.23832031 11.31207783 -9.51926507 C 11.59812398 9.52355838 -10.61828878 C 11.61940329 10.87809485 -9.82691756 H 12.04857719 8.70911683 -10.03069519 H 12.09521788 11.67798466 -10.41451151 H 12.14510004 9.60559299 -11.56953347 H 12.16353411 10.77891923 -8.87567424 17 Lattice="27.11414412 0.0 0.0 0.0 27.11414412 0.0 0.0 0.0 27.11414412" Properties=species:S:1:pos:R:3 dft_energy_ryd=-283.45245476 molecule_idx=3034 crystal_idx=2642 pbc="F F F" O 11.56363564 12.28176459 -15.50207502 O 12.04033829 12.80053798 -12.88648398 C 12.80881592 13.01530760 -15.26340312 C 13.06606742 13.31340383 -13.79599667 H 13.14827932 13.70916751 -16.03187036 C 12.77963727 11.54113023 -15.36192285 C 13.17213762 11.97185723 -13.14349335 O 13.03398507 10.94402532 -14.09576137 H 13.07338952 10.89097574 -16.18691492 O 13.92757000 14.67865409 -12.06816716 C 13.87921881 14.50850108 -13.41505351 H 13.78719776 11.69027046 -12.28681641 H 14.60743801 15.85292895 -10.54838759 O 14.46106862 15.20899462 -14.23834805 H 14.49215694 16.70619329 -12.14138144 C 14.77484869 15.77961325 -11.62686515 H 15.82463092 15.54709005 -11.84747480 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=3035 crystal_idx=2643 pbc="F F F" H 4.62162610 5.15832035 -5.68098976 H 4.99294147 4.82881711 -4.22366657 O 5.38543243 5.01286256 -5.09534369 20 Lattice="30.26807028 0.0 0.0 0.0 30.26807028 0.0 0.0 0.0 30.26807028" Properties=species:S:1:pos:R:3 dft_energy_ryd=-432.05150869 molecule_idx=3036 crystal_idx=2643 pbc="F F F" O 11.99777786 14.29547536 -12.96585776 O 12.42356341 14.85043903 -17.80937447 H 12.32577775 14.81399342 -15.31728211 N 13.22797563 14.36375649 -12.81638077 C 13.40310741 14.93741567 -15.22438479 N 13.43045374 15.54617277 -17.60025869 O 13.83276631 14.14259775 -11.75443691 O 13.86048240 16.43921685 -18.33998261 C 14.04001345 14.73585866 -13.99765261 C 14.15847781 15.30258375 -16.32800288 C 15.41699679 14.87046334 -13.86204649 C 15.57146863 15.43892414 -16.25270852 H 15.87952775 14.70198041 -12.89191493 C 16.18972097 15.21351111 -14.97724995 O 16.28448728 15.73139276 -17.33985550 H 17.25459972 15.74724674 -17.04370354 C 17.65102446 15.35920389 -14.88610126 O 18.16479850 15.19712892 -13.64092349 O 18.37868012 15.61776679 -15.86510950 H 19.13603440 15.32260654 -13.71450765 22 Lattice="31.20475428 0.0 0.0 0.0 31.20475428 0.0 0.0 0.0 31.20475428" Properties=species:S:1:pos:R:3 dft_energy_ryd=-320.16595107 molecule_idx=3037 crystal_idx=2644 pbc="F F F" O 13.61358409 17.12167789 -13.55351580 H 13.34119983 16.95060343 -12.63173335 H 14.50237993 17.22320870 -15.76960254 C 14.47776395 16.12592770 -13.96341565 C 14.90173423 16.32515832 -15.30207733 C 15.74076053 15.52938266 -16.06208417 H 14.37856600 15.18765912 -12.06174447 C 14.81516700 15.12528726 -13.06416586 C 16.37534826 14.31056526 -15.71217012 O 15.67516607 17.26874519 -17.71518918 H 16.96589186 13.84229317 -16.50163031 C 16.03657965 15.97178990 -17.48085322 C 15.65973053 13.99228814 -13.23090979 C 16.35457082 13.65082631 -14.50329449 H 15.75496260 18.81127034 -19.04373006 H 15.28164395 17.22986756 -19.78002992 C 15.94819031 17.73456490 -19.06781781 O 16.55845967 15.25685962 -18.33101437 O 15.87403131 13.16648700 -12.28768628 O 17.05349658 12.51408638 -14.36167067 H 16.99061731 17.52264535 -19.33787670 H 16.85015850 12.28880888 -13.38779080 9 Lattice="15.33034188 0.0 0.0 0.0 15.33034188 0.0 0.0 0.0 15.33034188" Properties=species:S:1:pos:R:3 dft_energy_ryd=-98.58130025 molecule_idx=3038 crystal_idx=2645 pbc="F F F" H 5.98527143 8.47619210 -6.92491660 H 6.87550452 7.04849876 -6.30831635 C 6.97024615 8.00222265 -6.84614585 H 6.99029205 8.13723509 -8.99522723 N 7.49455221 7.77621704 -8.19188591 H 7.64412500 8.65216112 -6.26860556 C 8.67727917 7.13247311 -8.41119991 H 8.92864133 7.06817833 -9.49466952 O 9.39483610 6.66756973 -7.51978103 32 Lattice="34.75240524 0.0 0.0 0.0 34.75240524 0.0 0.0 0.0 34.75240524" Properties=species:S:1:pos:R:3 dft_energy_ryd=-495.18118111 molecule_idx=3039 crystal_idx=2646 pbc="F F F" H 14.40018896 20.12612937 -18.72011470 C 14.80659465 19.43073347 -17.98507200 H 14.90997888 17.76582502 -19.36958967 H 14.82006839 20.88806747 -16.38688413 C 15.08612920 18.11695700 -18.35315767 C 15.03809182 19.85822510 -16.66925403 C 15.54299607 18.96296803 -15.71940101 C 15.59354735 17.20905302 -17.40178463 H 15.72190869 19.29708994 -14.69766738 C 15.81421827 17.64202577 -16.08045135 C 15.90377153 15.82338582 -17.74524284 N 15.94545657 15.41467205 -18.97375346 H 16.10085252 15.13074427 -16.90989285 H 16.21803066 16.93895944 -15.34962698 S 16.27819353 13.86253387 -19.46810454 S 16.31251819 12.53595764 -17.89874459 S 18.29337591 12.43015715 -17.12112433 S 18.42133758 13.64242861 -15.46929134 H 18.55502120 16.91056425 -19.42379759 H 18.60019469 15.04100396 -17.95018289 N 18.80435331 15.20785248 -15.87721860 C 18.83334994 15.68173265 -17.08299863 C 18.95919949 17.57396337 -18.65690278 H 19.06397384 19.29610173 -19.95381003 C 19.16970424 17.07551191 -17.35724602 C 19.23629378 18.91041949 -18.94930930 C 19.67713415 17.93142277 -16.35882472 C 19.73664852 19.75542248 -17.95235830 H 19.95365102 20.79876939 -18.18068425 H 19.84665113 17.52969471 -15.35979608 C 19.96128999 19.26099187 -16.65868139 H 20.36249769 19.91785768 -15.88625372 32 Lattice="34.75240524 0.0 0.0 0.0 34.75240524 0.0 0.0 0.0 34.75240524" Properties=species:S:1:pos:R:3 dft_energy_ryd=-495.18118111 molecule_idx=3040 crystal_idx=2646 pbc="F F F" H 14.40018896 14.62182199 -18.72011470 C 14.80659465 15.31721789 -17.98507200 H 14.90997888 16.98212634 -19.36958967 H 14.82006839 13.85988389 -16.38688413 C 15.03809182 14.88972626 -16.66925403 C 15.08612920 16.63099436 -18.35315767 C 15.54299607 15.78498333 -15.71940101 C 15.59354735 17.53889834 -17.40178463 H 15.72190869 15.45086142 -14.69766738 C 15.81421827 17.10592559 -16.08045135 C 15.90377153 18.92456554 -17.74524284 N 15.94545657 19.33327931 -18.97375346 H 16.10085252 19.61720709 -16.90989285 H 16.21803066 17.80899192 -15.34962698 S 16.27819353 20.88541749 -19.46810454 S 16.31251819 22.21199372 -17.89874459 S 18.29337591 22.31779421 -17.12112433 S 18.42133758 21.10552275 -15.46929134 H 18.55502120 17.83738711 -19.42379759 H 18.60019469 19.70694740 -17.95018289 N 18.80435331 19.54009888 -15.87721860 C 18.83334994 19.06621871 -17.08299863 C 18.95919949 17.17398799 -18.65690278 H 19.06397384 15.45184963 -19.95381003 C 19.16970424 17.67243945 -17.35724602 C 19.23629378 15.83753187 -18.94930930 C 19.67713415 16.81652859 -16.35882472 C 19.73664852 14.99252888 -17.95235830 H 19.95365102 13.94918197 -18.18068425 H 19.84665113 17.21825665 -15.35979608 C 19.96128999 15.48695949 -16.65868139 H 20.36249769 14.83009368 -15.88625372 15 Lattice="24.468302880000003 0.0 0.0 0.0 24.468302880000003 0.0 0.0 0.0 24.468302880000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.39993933 molecule_idx=3041 crystal_idx=2647 pbc="F F F" H 10.78061785 14.19664339 -13.10013258 O 10.96872970 14.61641184 -10.35670439 H 11.31002798 12.80645989 -15.12921248 C 11.38112061 13.28994865 -13.02789903 C 11.62959887 13.60071569 -10.50655801 C 11.68237009 12.50722794 -14.14942714 C 11.87866117 12.88630276 -11.78822185 S 12.46772810 12.71896017 -9.14928409 C 12.45942062 11.34406772 -14.02579210 H 12.67148193 10.74303282 -14.91016841 C 12.67038783 11.73829699 -11.66730099 C 12.96667327 10.95043436 -12.78086850 C 13.14709486 11.46406340 -10.28369896 H 13.57519027 10.05411163 -12.66419080 O 13.88346482 10.55589068 -9.93310851 16 Lattice="27.30767256 0.0 0.0 0.0 27.30767256 0.0 0.0 0.0 27.30767256" Properties=species:S:1:pos:R:3 dft_energy_ryd=-239.70853494 molecule_idx=3042 crystal_idx=2648 pbc="F F F" H 10.68682998 14.40005675 -12.78556131 C 11.77343028 14.40025540 -12.87186335 H 11.81595875 12.73189662 -14.26406568 H 12.03740766 16.06837219 -11.51721548 C 12.39170751 13.46141010 -13.69799426 C 12.53087669 15.33656878 -12.15618109 C 13.79105645 13.46506465 -13.80832764 N 13.83688812 11.61095623 -15.32558359 C 13.92654726 15.32437077 -12.26606880 H 14.52785682 16.04249768 -11.70901705 N 14.46463438 12.55159151 -14.63236912 C 14.56103092 14.39433657 -13.08916370 S 14.73464934 10.65469429 -16.23244856 H 15.48796456 12.60975979 -14.71924350 H 15.64875996 14.37852230 -13.17856101 O 16.19925153 10.98449661 -16.16118610 12 Lattice="17.89775568 0.0 0.0 0.0 17.89775568 0.0 0.0 0.0 17.89775568" Properties=species:S:1:pos:R:3 dft_energy_ryd=-167.14902713 molecule_idx=3043 crystal_idx=2649 pbc="F F F" H 7.14668580 8.11894081 -7.70322110 H 7.12140954 9.64397825 -8.66129849 C 7.72779253 8.99107202 -8.02473060 H 8.13750369 9.52524777 -7.15984589 N 8.40532665 7.71858067 -10.18641230 S 9.10466039 8.33655853 -8.96603321 H 9.08516649 7.24707797 -10.79545053 H 9.35029809 10.55477080 -9.88756494 O 9.99789039 7.57765386 -8.07637080 C 10.02302786 9.85151711 -9.38259491 H 10.45548418 10.27980229 -8.46984699 H 10.82189441 9.53193999 -10.06377033 34 Lattice="32.05158012 0.0 0.0 0.0 32.05158012 0.0 0.0 0.0 32.05158012" Properties=species:S:1:pos:R:3 dft_energy_ryd=-593.75122816 molecule_idx=3044 crystal_idx=2650 pbc="F F F" H 13.74170666 14.53167470 -16.11086068 H 13.99583390 17.82987629 -15.73267503 H 14.67011964 15.09528943 -18.43398640 O 14.61911889 12.07276756 -16.98609934 C 14.77334785 14.88291359 -16.19570111 H 14.76426812 15.91052293 -14.21573465 H 14.87237822 17.68328712 -18.13009600 O 14.91101309 13.37978075 -13.82773033 C 14.96547562 17.35882303 -15.91215479 O 15.13003342 19.06042574 -13.53500631 C 15.20513719 15.48247155 -17.56121845 C 15.20870276 15.99601179 -15.21059843 C 15.32414482 17.02873954 -17.38127980 O 15.48353757 19.92076373 -16.89645970 N 15.71595014 12.64198869 -16.98035805 N 15.84054299 13.12318619 -14.59673551 C 15.84828623 13.81421820 -15.97988441 N 16.14599757 18.47798173 -13.92941944 C 16.18167814 18.16217433 -15.44334240 N 16.34939656 19.55282997 -16.09921354 O 16.79637628 12.37346400 -14.37563099 C 16.78247008 15.36353368 -17.54835139 O 16.68897712 12.37630408 -17.68829109 C 16.80276581 15.86083528 -15.19304882 C 16.90006578 16.90916138 -17.35704694 C 17.08220978 14.69884488 -16.18328261 O 17.10949905 18.12975506 -13.24448623 H 17.20625735 15.71216288 -14.18751430 H 17.26639844 14.89551882 -18.40918711 C 17.27275648 17.17269296 -15.87338295 O 17.36601093 20.17366427 -15.77451323 H 17.46742122 17.48304544 -18.09575276 H 18.04332415 14.18856902 -16.07839306 H 18.29872242 17.48664589 -15.66248872 21 Lattice="26.778948839999998 0.0 0.0 0.0 26.778948839999998 0.0 0.0 0.0 26.778948839999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-211.01935714 molecule_idx=3045 crystal_idx=2651 pbc="F F F" H 9.80186577 15.00057731 -14.65513398 H 10.58483224 16.24409426 -15.51566646 N 10.60389776 15.27272971 -15.21656010 C 11.82286950 14.86929856 -14.70531536 N 11.97463839 13.81095053 -13.88863058 H 12.38223390 11.40277511 -12.86180983 H 12.39954631 12.54907785 -11.50194180 N 13.00724515 15.47052047 -15.02383357 C 13.03170027 11.93747166 -12.15809295 N 13.31196240 13.80676899 -13.72693388 H 13.58384140 11.20776993 -11.55037583 N 13.94239848 14.77306994 -14.38868057 C 14.05040401 12.80394463 -12.90257664 H 14.25156447 11.41746653 -14.56966613 H 14.34027228 14.21762000 -11.26484311 C 14.89810648 11.95128231 -13.86004329 C 14.94484800 13.57169793 -11.91628690 H 15.48638835 12.84943169 -11.29127250 H 15.47267973 11.21350451 -13.28388102 H 15.59349603 12.59043021 -14.41864488 H 15.67004238 14.19435134 -12.45464390 21 Lattice="32.818973039999996 0.0 0.0 0.0 32.818973039999996 0.0 0.0 0.0 32.818973039999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-531.0369804 molecule_idx=3046 crystal_idx=2652 pbc="F F F" S 14.55228497 15.60019435 -19.56755434 O 14.60499211 17.03043806 -16.85634400 S 15.00266922 13.57199836 -16.94321052 H 15.99709061 18.49942265 -15.58575386 C 15.24767459 17.53569649 -17.78723585 N 15.31430572 17.04058384 -19.06378865 H 15.35884055 15.62891254 -15.86662419 S 15.73477863 14.07073438 -18.80652901 N 15.73855082 14.66720479 -15.87162689 N 16.27130891 19.15614170 -16.31713097 H 15.92621868 17.55280234 -19.70692610 C 16.12009556 18.80639723 -17.61421787 H 16.90150920 19.91885700 -16.09134071 O 16.60159502 19.39217188 -18.59865372 C 16.91549029 14.41913877 -15.20914482 O 16.89340817 16.77981452 -14.48900503 O 17.54074698 13.35464280 -15.19964365 C 17.42732692 15.66033556 -14.41784211 N 18.51606637 15.35550142 -13.67610417 H 18.88301361 14.40712336 -13.72518561 H 18.97612689 16.07598188 -13.13023178 19 Lattice="28.51599492 0.0 0.0 0.0 28.51599492 0.0 0.0 0.0 28.51599492" Properties=species:S:1:pos:R:3 dft_energy_ryd=-337.6525983 molecule_idx=3047 crystal_idx=2653 pbc="F F F" H 12.23305289 17.75192654 -13.79490857 H 12.57189759 16.00031514 -15.92147183 H 12.54340086 11.13705039 -13.26632628 C 13.18537091 16.21049993 -15.05335152 C 13.05149341 17.06572317 -13.98205378 N 13.35937081 12.56096091 -14.56603135 C 13.44735567 11.63629799 -13.60552354 O 14.16342017 14.19084265 -16.93462426 N 14.39351412 15.56423359 -14.86089445 C 14.20910816 16.85007171 -13.18208533 N 14.65785262 12.94783437 -14.75598522 H 14.48223329 17.32915863 -12.24581299 C 14.78561298 11.44067888 -13.16065321 S 15.00408479 14.26626917 -15.77260609 N 15.02520708 15.93048099 -13.70439729 H 15.14205457 10.75379911 -12.40021223 C 15.54682673 12.31126850 -13.90797145 O 16.43731366 14.35416516 -15.79727951 H 16.60495412 12.54254765 -13.93193559 10 Lattice="20.51988876 0.0 0.0 0.0 20.51988876 0.0 0.0 0.0 20.51988876" Properties=species:S:1:pos:R:3 dft_energy_ryd=-136.92553531 molecule_idx=3048 crystal_idx=2654 pbc="F F F" H 7.73983653 10.83968197 -9.85605954 C 8.78660307 10.80588269 -10.12820941 H 9.41190044 12.49152764 -11.39974918 O 9.52111720 9.71416463 -9.63927064 C 9.62856263 11.57123524 -10.86673296 C 10.78066201 9.92780670 -10.14714256 N 10.91021138 11.00306736 -10.88443901 H 11.44847889 8.09915244 -9.54911631 N 11.76168514 9.04164816 -9.76391914 H 12.59248272 9.08737317 -10.34690124 14 Lattice="24.46322256 0.0 0.0 0.0 24.46322256 0.0 0.0 0.0 24.46322256" Properties=species:S:1:pos:R:3 dft_energy_ryd=-165.55162296 molecule_idx=3049 crystal_idx=2655 pbc="F F F" H 9.48192577 12.02696225 -11.46560650 C 10.52545137 12.13307450 -11.77737757 N 10.78137606 13.14911055 -12.62516008 H 11.24914052 10.44396923 -10.62124745 C 11.49244017 11.25395692 -11.30626178 H 11.66155411 14.93296133 -14.09574020 C 12.07971168 13.25248574 -13.00380763 N 12.37213684 14.23309973 -13.91804859 C 12.81508861 11.48099773 -11.75237072 N 13.11565760 12.47668990 -12.60779994 H 13.34649079 14.46391767 -14.07161695 H 13.68782235 9.82894018 -10.86671123 N 13.87245169 10.72342739 -11.30495302 H 14.74655616 10.82821065 -11.81110205 80 Lattice="51.69654252 0.0 0.0 0.0 51.69654252 0.0 0.0 0.0 51.69654252" Properties=species:S:1:pos:R:3 dft_energy_ryd=-704.84275477 molecule_idx=3050 crystal_idx=2656 pbc="F F F" H 17.53837011 28.02885202 31.76930153 C 18.56249349 28.34166534 31.59453740 H 18.94993577 30.03939749 33.03509189 C 19.22165712 29.34583561 32.24836758 H 19.31032670 26.98957445 29.94124884 C 19.48226928 27.79721267 30.64387664 O 20.50957152 29.47143130 31.76785585 C 20.65441567 28.51018003 30.78034058 C 21.92672294 28.45324723 30.13049935 O 22.09207873 27.45814698 29.18030033 H 22.12241675 25.31127185 27.21106983 H 22.49896465 21.66492305 24.31557803 H 22.74021491 24.14127070 24.68283917 H 23.02733926 22.61160567 26.63275639 C 23.07874610 29.20652261 30.22964454 C 23.13635698 25.64685585 27.01929648 H 23.22733210 30.04791928 30.89683394 H 23.30217285 20.52691211 25.40395233 H 23.37392745 20.27920065 22.26766372 C 23.37770687 27.60277726 28.67999519 C 23.45151593 21.45884567 24.83475665 C 23.74226961 23.98697678 25.11748733 C 23.75916465 22.60678577 25.80945627 C 23.77539754 26.68188180 27.66747451 C 24.00640138 28.66592848 29.29862224 C 24.04028387 25.11980014 26.05358995 H 24.12150363 19.15852949 23.40944598 C 24.30031815 20.08070961 22.83171899 H 24.45856547 23.99486065 24.28958639 C 24.56081425 21.24154000 23.79765693 H 24.69252016 22.16379585 23.20854750 H 24.74867621 22.44476039 26.26827562 H 25.00877883 29.01843071 29.08495266 O 25.05655144 26.82807570 27.16464128 C 25.21117408 25.86050582 26.17548654 H 25.26131621 19.03953657 21.15698236 H 25.30109592 32.06770663 29.29046792 C 25.46534921 19.86305518 21.85643211 H 25.51559070 21.06985648 24.32467619 H 25.65686081 20.77059218 21.26303281 H 26.03520869 30.92148177 30.42905543 H 26.17648999 30.62223006 27.36740425 C 26.22672783 31.82901856 29.83565803 H 26.39097676 19.62436953 22.40161501 H 26.43076405 32.65254768 30.53509921 C 26.48082786 25.83156689 25.51656876 O 26.63552503 24.86399960 24.52741820 H 26.68330138 22.67364494 22.60712461 H 26.94340307 29.24731674 25.42380053 H 26.99955653 29.52828343 28.48353080 C 27.13126104 30.45057711 27.89445986 H 27.23351352 27.69722059 27.40248928 C 27.39177094 31.61137754 28.86037984 H 27.57057261 32.53355425 28.28264713 C 27.65174954 26.57221713 25.63845103 C 27.68567812 23.02614707 22.39344910 C 27.91670307 25.01018031 24.02456139 C 27.93291452 29.08529527 25.88262117 C 27.94979953 27.70509867 26.57457068 C 28.24057052 30.23323332 26.85733929 C 28.31437040 24.08929009 23.01206789 H 28.31815056 31.41287837 29.42443442 H 28.38991475 31.16516094 26.28813370 H 28.46474750 21.64414194 20.79525372 C 28.55574180 26.04518782 24.67275452 C 28.61332343 22.48558847 21.46241310 H 28.66474554 29.08047111 25.05932572 H 28.95186420 27.55081310 27.00923193 H 29.19311724 30.02713777 27.37650737 H 29.56967531 26.38080894 24.48100930 O 29.59999480 24.23394185 22.51178213 C 29.76535376 23.23887495 21.56157640 C 31.03769052 23.18190518 20.91177638 O 31.18251090 22.22063422 19.92423926 C 32.20982581 23.89492396 21.04819166 H 32.38174407 24.70254306 21.75082841 C 32.47040845 22.34620415 19.44370350 H 32.74215168 21.65266130 18.65697665 C 33.12957839 23.35039802 20.09753982 H 34.15371852 23.66320803 19.92278025 18 Lattice="24.145861319999998 0.0 0.0 0.0 24.145861319999998 0.0 0.0 0.0 24.145861319999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-156.67706909 molecule_idx=3051 crystal_idx=2657 pbc="F F F" N 9.79998148 11.87123064 -11.84241358 N 10.22138406 12.33836533 -10.74626061 H 10.34111972 11.21597052 -13.76404866 C 10.82429341 11.61438325 -12.86507115 H 11.56782802 13.48467476 -13.97691763 C 11.67301413 12.55598423 -10.65682754 C 11.81989844 12.78106057 -13.17770324 H 11.91313122 12.96396071 -9.66908340 H 12.03449745 9.68592693 -12.53422998 C 12.06725103 10.77352266 -12.41670381 C 12.34009912 13.35943402 -11.82285416 H 12.42956180 14.44555914 -11.72557644 C 12.58954984 11.35243480 -11.06148996 H 12.90425736 10.64726187 -10.28525148 C 13.01351202 11.75648004 -13.20129663 C 13.53560767 12.33633184 -11.84421112 H 13.60152407 11.49440564 -14.08724532 H 14.56972439 12.56924828 -11.56905041 22 Lattice="30.4022754 0.0 0.0 0.0 30.4022754 0.0 0.0 0.0 30.4022754" Properties=species:S:1:pos:R:3 dft_energy_ryd=-279.64159546 molecule_idx=3052 crystal_idx=2658 pbc="F F F" O 12.72554351 13.81641108 -18.95010497 H 12.76062589 14.67252251 -16.13762706 C 13.23723039 14.65794610 -18.22686003 O 13.48071938 15.92271121 -18.68128265 C 13.61711496 14.37905506 -16.76777676 H 13.74380345 13.29306239 -16.66970557 H 13.89085743 16.45502514 -17.94743132 H 14.34006333 14.72655785 -14.20286945 O 14.56962554 16.53504196 -16.30493697 C 14.85674591 15.11382679 -16.26730450 C 15.25136655 14.72412492 -14.83727476 H 15.65141071 13.69118155 -14.85847477 H 15.71623724 14.90938355 -16.93221037 H 15.70609404 13.87584049 -12.58104223 N 16.23225646 15.69691251 -14.37013338 N 16.45664999 14.50312021 -12.30772139 H 15.29862854 16.93675578 -15.77661991 C 16.69230029 15.57350549 -13.16558071 H 16.48005805 14.70484699 -11.31125418 N 17.50047208 16.57109377 -12.61884856 H 17.78571802 17.26047305 -13.31108836 H 18.27156213 16.24568547 -12.03893599 36 Lattice="46.94723712 0.0 0.0 0.0 46.94723712 0.0 0.0 0.0 46.94723712" Properties=species:S:1:pos:R:3 dft_energy_ryd=-469.07193302 molecule_idx=3053 crystal_idx=2659 pbc="F F F" H 19.71782936 27.76421418 23.98427777 H 20.05140546 26.78203135 25.42762994 C 20.48065001 27.51896614 24.73368534 H 20.78768999 28.41181440 25.28718303 O 21.26875574 26.00061375 23.08197603 H 21.69355094 22.88394567 27.08828432 O 21.59165525 24.53557560 25.30496681 C 21.68227246 26.88639779 24.09662656 H 22.07946385 26.19568492 20.68705387 C 22.23406541 25.14944341 22.55039706 C 22.40347515 22.21294461 26.60604198 C 22.36895370 23.79355926 24.68071436 H 22.46977197 20.78413809 28.21706417 C 22.55291140 25.36509187 21.20870716 C 22.84239524 21.04476641 27.22615267 C 22.79956672 24.07803956 23.27656713 C 22.87021163 22.54892211 25.32460579 O 22.85094824 27.08414867 24.35736815 C 23.46546352 24.53778135 20.56972798 C 23.74512274 23.22833797 22.61875951 C 23.76150532 20.20522214 26.57573266 C 23.79823879 21.71289397 24.67738357 H 23.73677238 24.69165329 19.52623955 C 24.06849175 23.49164220 21.26932708 H 24.10023836 19.28859720 27.05911594 C 24.24392247 20.54228686 25.31281387 C 24.33271844 22.05004812 23.32971678 O 24.93181131 22.68538051 20.52963018 H 24.96510129 19.91448300 24.79086997 O 25.22325140 21.34359698 22.82801610 C 26.30263282 22.76537719 20.84385231 H 26.69366667 21.49763362 19.14356882 H 26.83235071 20.72819454 20.74016831 O 26.76222044 23.64251907 21.54598609 C 27.04326189 21.64625270 20.17323071 H 28.11679379 21.85693816 20.19569519 40 Lattice="47.59926444 0.0 0.0 0.0 47.59926444 0.0 0.0 0.0 47.59926444" Properties=species:S:1:pos:R:3 dft_energy_ryd=-494.1225832 molecule_idx=3054 crystal_idx=2660 pbc="F F F" H 18.69436223 20.86708165 26.07933941 H 19.55391017 21.29603085 28.65213112 C 19.64241376 21.28584772 26.39944714 H 19.89014408 21.33768577 23.58209142 C 20.09010333 21.50856028 27.73377794 C 20.64946910 21.71129453 25.55310187 C 20.74090284 21.74902848 24.12983725 O 20.87795483 21.67638568 21.30860620 H 21.29760250 21.95314440 19.82758634 C 21.34463805 22.05243225 27.63130772 O 21.71256723 22.18868986 26.31594627 C 21.78231090 22.29459109 21.96026316 C 21.78087495 22.26697032 23.42688434 O 21.90251006 22.37306845 19.10898087 H 22.07888006 22.37449788 28.36171418 H 22.62134871 22.68627511 23.97394734 C 22.82765269 23.05820322 19.79985309 C 22.81864829 23.04774002 21.24546411 H 23.79912701 23.77634364 18.01306416 C 23.80052774 23.78013771 19.10215085 C 23.80280663 23.79210500 21.90452107 H 23.80353359 23.79658533 22.98956710 C 24.78549055 24.53110664 21.23750920 C 24.77428831 24.50833005 19.79205609 H 24.98320995 24.91585719 23.96005588 H 25.49726202 25.23551380 28.33451961 O 25.69755913 25.18892324 19.09409677 C 25.82392023 25.33150030 23.41036006 C 25.82181384 25.29203576 21.94445273 O 25.87882445 25.41856475 26.29140777 C 26.23617991 25.55875613 27.60906117 H 26.30279171 25.61598819 19.80815669 O 26.72460274 25.90624636 21.28662308 C 26.86198687 25.85448316 24.11148949 C 26.94603326 25.89810271 25.53550153 C 27.48751003 26.10751717 27.71950068 H 27.71423210 26.26388301 23.56441483 C 27.94491867 26.32904675 26.38840923 H 28.01641640 26.32438930 28.64143357 H 28.89421163 26.75059665 26.07490913 39 Lattice="35.731584 0.0 0.0 0.0 35.731584 0.0 0.0 0.0 35.731584" Properties=species:S:1:pos:R:3 dft_energy_ryd=-361.24878454 molecule_idx=3055 crystal_idx=2661 pbc="F F F" H 13.82668975 18.61048239 -17.62627305 H 14.05588793 16.38519949 -18.34885864 C 14.81726038 18.43996466 -18.07047881 H 14.89054119 16.89451706 -15.94041473 C 14.96584804 16.96291868 -18.56272234 H 14.95611467 19.17249389 -18.87638048 H 15.16501548 16.89061509 -19.64016988 H 15.80686804 19.41597769 -16.28033533 C 15.87877008 17.14148315 -16.35875345 C 15.93613975 18.57437046 -16.96900269 C 16.16583549 16.40870646 -17.70403446 H 16.24199109 15.31689323 -17.67027308 H 16.53507236 18.51862991 -20.22212880 H 16.66234032 16.97075436 -15.60860183 C 17.24428197 18.46695228 -17.72102530 C 17.37987811 17.19164835 -18.15472735 H 17.49937510 19.81138758 -20.98675555 C 17.51377564 18.76463815 -20.64921128 H 17.67704765 18.13514355 -21.53622874 H 18.41925803 20.34694206 -18.22853007 C 18.41643145 19.25411843 -18.25868644 C 18.64489717 17.12670877 -18.97964838 C 18.65667141 18.55397444 -19.65178866 H 18.85691773 16.26170708 -19.61365296 O 19.50319228 19.65068542 -15.36710119 H 19.57354485 16.07676832 -14.17925787 N 19.62960090 18.70754521 -17.52881240 C 19.67105290 18.69440792 -16.12157750 N 19.77644673 17.34212033 -17.99283411 C 19.91179148 16.51226470 -16.86269272 H 19.95262558 19.98712393 -20.62610129 C 19.97827772 18.92783655 -20.33203362 H 19.98755790 17.77748250 -13.73894815 N 19.99340409 17.37712257 -15.76485088 O 19.98565997 15.28490847 -16.84823640 H 20.10272786 18.32973527 -21.24619864 C 20.22156608 16.93431001 -14.39907892 H 20.84708362 18.76537129 -19.68713397 H 21.26915518 16.63268637 -14.26305601 19 Lattice="30.03807996 0.0 0.0 0.0 30.03807996 0.0 0.0 0.0 30.03807996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-253.49441206 molecule_idx=3056 crystal_idx=2662 pbc="F F F" H 12.70912234 14.48868170 -15.84206537 H 12.90829102 15.80548519 -17.94272963 S 12.94144653 13.42311656 -13.52229898 C 13.62505818 15.03527669 -16.06798827 C 13.73962605 15.77495090 -17.24034871 C 14.42266726 14.12223287 -13.88482656 C 14.66292853 14.94692457 -15.11560248 H 14.79823264 13.62537414 -11.23352764 C 14.92293261 16.47467310 -17.50585856 H 14.95271994 12.29528034 -12.13847976 H 15.03347232 17.06286910 -18.41731070 N 15.45028014 13.16239382 -11.88398181 N 15.48320281 13.94632790 -13.05451663 C 15.85215991 15.66017767 -15.41587979 C 15.97135739 16.41387939 -16.59120670 H 16.38338932 14.37007490 -13.26911967 H 16.90168345 16.95561793 -16.78179420 O 16.92485692 15.62052757 -14.53110282 H 17.65418194 16.15374495 -14.89897114 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=3057 crystal_idx=2662 pbc="F F F" H 4.60534562 5.33414394 -5.60380040 H 5.04222617 4.48253827 -4.39792250 O 5.35242821 5.18331778 -4.99827711 8 Lattice="15.255301320000001 0.0 0.0 0.0 15.255301320000001 0.0 0.0 0.0 15.255301320000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-80.47359716 molecule_idx=3058 crystal_idx=2663 pbc="F F F" H 6.84709054 6.07986854 -7.67081674 H 7.02568141 7.73341953 -5.99785066 C 7.45840017 6.67016539 -8.40164594 C 7.61263822 8.37784071 -6.65709507 O 7.70508308 6.22892581 -9.52324148 C 7.91613828 7.97922057 -7.90265892 H 7.93460465 9.34084048 -6.26136667 H 8.50362103 8.59297634 -8.58858189 26 Lattice="37.11787632 0.0 0.0 0.0 37.11787632 0.0 0.0 0.0 37.11787632" Properties=species:S:1:pos:R:3 dft_energy_ryd=-257.9869409 molecule_idx=3059 crystal_idx=2664 pbc="F F F" H 14.60420714 17.28819984 -19.67317354 H 14.82820772 16.02818857 -21.72769702 C 15.68801463 17.42466784 -19.68623827 H 15.68105395 18.72244416 -17.95715422 N 15.82687644 15.90055808 -21.59032509 C 16.29685066 18.23141832 -18.71230746 H 16.32890122 15.73786539 -22.45887860 C 16.44164276 16.76999821 -20.68353041 H 17.40686338 20.07867838 -16.30901812 C 17.68161325 18.39036321 -18.72895443 C 17.84371415 16.95010236 -20.70992265 C 18.40728890 19.90414483 -16.70843079 C 18.43149234 17.74563312 -19.74008508 H 18.46058291 16.46249438 -21.46784928 C 18.60953287 19.12860382 -17.84964493 H 19.36442818 21.07716317 -15.16548259 C 19.51613194 20.46603834 -16.05767974 C 19.88547714 18.06229260 -19.54166995 C 19.92930697 18.93727853 -18.32212779 O 20.83724738 17.68342296 -20.22922024 C 20.83127709 20.26687601 -16.52848362 C 21.03303948 19.48810155 -17.69059963 H 21.78026000 21.10355984 -14.90754413 N 21.91706475 20.87386177 -15.88820229 H 22.03673500 19.31825500 -18.08620061 H 22.82315551 20.45075546 -16.07054519 22 Lattice="34.30602504 0.0 0.0 0.0 34.30602504 0.0 0.0 0.0 34.30602504" Properties=species:S:1:pos:R:3 dft_energy_ryd=-347.66161727 molecule_idx=3060 crystal_idx=2665 pbc="F F F" H 13.55450101 18.44986337 -15.25128447 H 13.86652291 18.21638044 -17.00381411 C 14.30364921 18.53605734 -16.04972175 H 14.64750786 19.57471691 -16.12215733 S 15.66545132 17.42453109 -15.56224307 H 16.15759648 13.36176012 -18.59108096 H 16.36240443 20.81052941 -15.57792980 C 16.85987155 17.69100106 -16.83380921 S 16.97567861 14.96309747 -17.01713170 H 16.89475625 14.76414547 -19.43554293 C 17.00657866 14.05710104 -18.60570277 C 17.29646775 20.24594254 -15.69733525 H 17.40828612 19.53890457 -14.86749270 S 17.32736183 19.33994362 -17.28591452 C 17.44315187 16.61200876 -17.46929589 H 17.94064165 13.49252063 -18.72511099 H 18.14544492 20.94129356 -15.71196176 S 18.63760528 16.87851305 -18.74081100 H 19.65553584 14.72833818 -18.18087873 C 19.99942024 15.76698877 -18.25331082 H 20.43652528 16.08668017 -17.29921768 H 20.74854889 15.85319047 -19.05176056 13 Lattice="26.94702276 0.0 0.0 0.0 26.94702276 0.0 0.0 0.0 26.94702276" Properties=species:S:1:pos:R:3 dft_energy_ryd=-252.88792897 molecule_idx=3061 crystal_idx=2666 pbc="F F F" N 12.42960966 16.36608231 -10.02106122 N 12.61714039 15.81476577 -11.00502011 N 12.80065021 15.30572768 -12.12646143 S 13.25103421 14.36455893 -14.91004139 C 13.23883078 13.92372078 -12.11662074 O 13.39962426 13.26548481 -11.09021085 C 13.46864084 13.42109439 -13.46913483 C 13.73704172 13.05236964 -15.89923808 H 13.77137150 13.17076424 -16.97925543 C 13.89922541 12.13723271 -13.77101292 C 14.05321649 11.92514497 -15.15954808 H 14.08410640 11.40344006 -12.98974917 H 14.39003068 10.99013626 -15.60316832 32 Lattice="37.42015536 0.0 0.0 0.0 37.42015536 0.0 0.0 0.0 37.42015536" Properties=species:S:1:pos:R:3 dft_energy_ryd=-405.76367719 molecule_idx=3062 crystal_idx=2667 pbc="F F F" H 13.59655384 19.23059098 -16.17279363 H 13.65398807 17.33618814 -17.80387127 C 14.35103372 19.20295748 -16.95891255 C 14.37469614 18.15188349 -17.85525453 H 15.28196702 21.06900141 -16.33749225 C 15.30892718 20.24296527 -17.04879606 N 15.34895603 17.00905473 -19.71931049 C 15.36294793 18.09050945 -18.87180776 C 16.28892168 20.21236389 -18.02223095 H 16.32538412 16.02368396 -21.25251209 C 16.32499773 16.90609008 -20.60537301 C 16.35245350 19.13490308 -18.94511376 H 17.03576494 21.00406662 -18.08071531 C 17.37456911 18.98706955 -19.93169329 C 17.37254792 17.86061110 -20.74349916 S 18.70683318 20.15734336 -20.05910029 S 18.70690680 17.53652294 -21.86314805 C 20.04121346 17.86075406 -20.74348647 C 20.03919778 18.98722232 -19.93168157 H 20.37802059 21.00424047 -18.08071991 C 21.06132916 19.13506100 -18.94506617 C 21.08873590 16.90621082 -20.60527614 H 21.08835993 16.02380220 -21.25242180 C 21.12487670 20.21255393 -18.02222399 C 22.05079850 18.09065542 -18.87171578 N 22.06476365 17.00916990 -19.71919868 C 22.10491634 20.24323964 -17.04880710 H 22.13191073 21.06928200 -16.33753046 C 23.03910022 18.15211197 -17.85522118 C 23.06277443 19.20321606 -16.95891762 H 23.75981706 17.33641258 -17.80384039 H 23.81731442 19.23083966 -16.17284594 22 Lattice="38.86254288000001 0.0 0.0 0.0 38.86254288000001 0.0 0.0 0.0 38.86254288000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-202.37106405 molecule_idx=3063 crystal_idx=2668 pbc="F F F" H 15.36690496 20.40752447 -22.49248211 C 16.33492710 19.90958917 -22.39941600 H 16.66820848 20.56606126 -20.36290897 N 16.75223462 19.22798067 -23.48594947 C 17.05759803 20.00267593 -21.20928134 C 17.95198623 18.61897348 -23.39174164 H 18.27816549 18.06985820 -24.27837349 C 18.30977334 19.35925063 -21.11983712 C 18.76047679 18.65512354 -22.25589418 C 19.08942461 19.41206519 -19.93538437 H 19.13425606 20.70952135 -16.61879955 H 19.72494673 18.14968202 -22.24040143 C 19.76977542 19.44713554 -18.92381635 C 20.09872408 20.20407768 -16.60330843 C 20.54942690 19.49995103 -17.73936400 H 20.58103470 20.78933915 -14.58082631 C 20.90721306 20.24022711 -15.46745676 C 21.80160345 18.85652520 -17.64991880 N 22.10696699 19.63121716 -15.37325228 H 22.19099317 18.29314040 -18.49629218 C 22.52427171 18.94961294 -16.45978548 H 23.49229812 18.45167779 -16.36671967 16 Lattice="31.45395456 0.0 0.0 0.0 31.45395456 0.0 0.0 0.0 31.45395456" Properties=species:S:1:pos:R:3 dft_energy_ryd=-120.69017142 molecule_idx=3064 crystal_idx=2668 pbc="F F F" H 12.29141775 15.23570079 -19.49273805 C 13.00924417 15.33630728 -18.70622319 H 13.56595269 14.55003823 -15.30261935 C 13.82328766 15.45238578 -17.81337769 C 14.50933451 15.06492546 -15.47943208 C 14.77644812 15.58512955 -16.76453006 H 15.22764838 14.80133246 -13.46400132 C 15.43860558 15.20170479 -14.45421001 C 16.00571330 16.24262923 -16.99015058 H 16.21668403 16.64299336 -17.98032465 C 16.66787878 15.85920414 -14.67977624 C 16.93502598 16.37942118 -15.96489840 C 17.62101850 15.99192331 -13.63091274 H 17.87837090 16.89429318 -16.14171023 C 18.43508514 16.10802587 -12.73814673 H 19.15291463 16.20861551 -11.95157865 17 Lattice="26.358340679999998 0.0 0.0 0.0 26.358340679999998 0.0 0.0 0.0 26.358340679999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-229.73374391 molecule_idx=3065 crystal_idx=2669 pbc="F F F" N 11.01711560 10.88623333 -11.33096763 N 11.01461043 11.39691139 -12.53190851 H 11.43010453 14.37607383 -13.49977575 H 11.42469804 12.87298516 -14.46634041 N 11.69760543 11.68912376 -10.45330853 N 11.70683084 12.56653354 -12.45330194 C 11.92457697 13.40650490 -13.64788125 C 12.11831324 12.72412108 -11.17236657 H 12.70630683 13.56138698 -10.81443020 C 13.36520332 13.61345193 -13.94427776 O 14.01193010 12.57894367 -14.59364293 H 14.01980154 15.55116187 -13.16033479 C 14.25235339 14.61811811 -13.66418749 C 15.32926514 12.95897002 -14.72058080 C 15.52609015 14.19376866 -14.16976769 H 15.97138811 12.24737907 -15.22604340 H 16.46323634 14.73776270 -14.13031450 17 Lattice="26.358340679999998 0.0 0.0 0.0 26.358340679999998 0.0 0.0 0.0 26.358340679999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-229.73374391 molecule_idx=3066 crystal_idx=2669 pbc="F F F" N 11.01711560 15.46428785 -11.33096763 N 11.01461043 14.95360979 -12.53190851 H 11.43010453 11.97444735 -13.49977575 H 11.42469804 13.47753602 -14.46634041 N 11.69760543 14.66139742 -10.45330853 N 11.70683084 13.78398764 -12.45330194 C 11.92457697 12.94401628 -13.64788125 C 12.11831324 13.62640010 -11.17236657 H 12.70630683 12.78913420 -10.81443020 C 13.36520332 12.73706925 -13.94427776 O 14.01193010 13.77157751 -14.59364293 H 14.01980154 10.79935931 -13.16033479 C 14.25235339 11.73240307 -13.66418749 C 15.32926514 13.39155116 -14.72058080 C 15.52609015 12.15675252 -14.16976769 H 15.97138811 14.10314211 -15.22604340 H 16.46323634 11.61275848 -14.13031450 15 Lattice="24.8594346 0.0 0.0 0.0 24.8594346 0.0 0.0 0.0 24.8594346" Properties=species:S:1:pos:R:3 dft_energy_ryd=-230.61853656 molecule_idx=3067 crystal_idx=2670 pbc="F F F" O 8.91600802 12.42706108 -12.23232731 O 9.77895062 12.42706092 -10.20258801 N 9.88242184 12.42705773 -11.44553608 H 10.54545402 12.42706107 -14.06350922 C 11.22993073 12.42703027 -12.01410630 C 11.41281114 12.42705783 -13.40214486 H 12.19999467 12.42706022 -10.08806845 C 12.34799823 12.42704381 -11.16620061 N 12.62346294 12.42706120 -13.97299717 C 13.60523674 12.42705785 -11.73735384 C 13.70703609 12.42705114 -13.15397419 H 14.50236772 12.42706083 -11.11812359 N 14.92143327 12.42706095 -13.77450617 H 14.94895634 12.42706058 -14.78787847 H 15.78378360 12.42706051 -13.24653173 13 Lattice="23.450862960000002 0.0 0.0 0.0 23.450862960000002 0.0 0.0 0.0 23.450862960000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-238.27472296 molecule_idx=3068 crystal_idx=2671 pbc="F F F" H 8.76938080 12.88483757 -11.92033168 O 9.17319368 12.08255821 -12.30630620 H 10.23961050 12.51977564 -13.97179521 N 10.34439639 12.58628867 -12.95603174 H 10.64230939 11.39054918 -10.80885432 N 11.54825944 11.49834325 -11.26159736 C 11.57131151 12.05269351 -12.52196593 O 12.43076839 10.61942532 -9.33254441 O 12.57104844 12.17553846 -13.24997377 C 12.64885610 11.05120513 -10.46924041 N 13.86486182 11.15576483 -11.06468525 H 13.92994359 11.51515731 -12.02025187 H 14.67034429 10.87214733 -10.52070620 30 Lattice="41.073699239999996 0.0 0.0 0.0 41.073699239999996 0.0 0.0 0.0 41.073699239999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-548.26201545 molecule_idx=3069 crystal_idx=2672 pbc="F F F" H 17.24558827 20.32075122 -18.00799515 H 17.23045509 16.44990094 -20.75923981 H 17.29332633 18.15722067 -18.99355944 C 17.55180373 17.46775267 -20.98656532 C 17.59369990 18.40260920 -20.01564025 S 17.94169445 17.86547051 -22.67101693 C 18.02111413 20.71659745 -18.66577791 H 18.62283355 22.20644386 -17.28230112 S 18.13276322 20.04531611 -20.28605038 C 18.78952721 21.74834312 -18.25842851 H 19.31159986 15.82012808 -22.94496153 C 19.41491571 16.90608760 -22.90419069 H 19.80511866 24.07548027 -17.47841912 S 20.11154955 22.40190005 -19.21485483 C 20.37366056 23.92167610 -18.39895378 C 20.62200576 17.47576398 -23.08568054 S 20.90535426 19.20566988 -23.06965221 C 21.21464089 24.87964524 -18.84595723 H 21.50010610 16.85131979 -23.27264713 H 21.29925588 25.82112044 -18.30140170 S 22.19597702 24.71387242 -20.31226553 S 22.59270421 21.85499242 -22.05543434 C 22.64514467 19.22357975 -22.84219863 H 23.18093129 18.30994106 -23.11053466 C 23.25699542 23.37858728 -19.84705899 C 23.33304025 20.29439839 -22.39443735 C 23.45178409 22.26571351 -20.58295811 H 23.81518700 23.51098916 -18.91859398 H 24.18083142 21.52295000 -20.25116047 H 24.41911984 20.23850699 -22.29479276 9 Lattice="19.680101280000002 0.0 0.0 0.0 19.680101280000002 0.0 0.0 0.0 19.680101280000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-179.36805908 molecule_idx=3070 crystal_idx=2673 pbc="F F F" H 8.36685827 9.47692503 -10.50007293 O 9.12663058 8.21143560 -8.33603502 C 9.34758927 9.76956719 -10.11275814 O 9.51618357 11.09018475 -11.88079778 C 9.78617592 9.10417693 -8.86455257 N 10.11192238 10.61931812 -10.71035270 H 10.18670456 11.71174685 -12.22555054 O 10.97484374 9.55661180 -8.36192513 H 11.13594628 9.01288825 -7.56080977 22 Lattice="30.095709839999998 0.0 0.0 0.0 30.095709839999998 0.0 0.0 0.0 30.095709839999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-303.13443814 molecule_idx=3071 crystal_idx=2674 pbc="F F F" H 12.18614507 13.15240821 -14.39209653 H 12.71358625 14.06465254 -12.93091504 C 13.03545020 13.41965618 -13.75512190 O 13.49149930 13.05349122 -16.52722774 H 13.48719037 12.50211949 -13.35016933 N 14.00532679 14.16023572 -14.56403896 C 14.19621908 13.85479732 -15.89060755 H 14.59633128 16.52912725 -16.23914824 N 14.86435186 14.98624682 -13.84222048 O 15.20337772 14.60231375 -17.96719699 C 15.38188335 14.55838577 -16.55807844 C 15.52297360 15.96632614 -15.99132929 C 15.59726089 15.83241218 -14.49127472 H 15.76972508 15.71206096 -12.18347744 H 14.54123603 13.90001238 -18.16260824 H 16.29561872 13.98236668 -16.29684460 H 16.59978666 16.64369962 -17.46324715 H 16.29624450 17.75304744 -13.88051304 O 16.43558557 16.42891856 -12.27859216 C 16.52289410 16.68951076 -13.67471130 O 16.67315527 16.65630158 -16.48988032 H 17.55302701 16.52077821 -14.03956930 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=3072 crystal_idx=2674 pbc="F F F" H 4.73694252 5.24991706 -5.70733401 O 4.73606700 4.72527218 -4.88740330 H 5.52699048 5.02481077 -4.40526270 20 Lattice="35.724122279999996 0.0 0.0 0.0 35.724122279999996 0.0 0.0 0.0 35.724122279999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-318.88886383 molecule_idx=3073 crystal_idx=2675 pbc="F F F" N 15.52042975 14.39709440 -20.14668296 N 15.68762398 15.69513509 -19.75163235 H 16.44471835 17.83667759 -18.78192160 C 16.73465470 15.83857635 -18.95498311 C 16.43767743 13.60119983 -19.64472179 H 16.84460662 19.73408173 -18.55968941 N 17.06769537 17.09448463 -18.46975372 H 16.46815029 12.53307140 -19.85142307 C 17.65092431 19.88403171 -17.83425019 S 17.61028674 14.37646720 -18.61759603 C 18.14688592 17.36703049 -17.64568126 N 17.88211690 21.17224297 -17.52951210 C 18.37682256 18.80446955 -17.29714152 O 18.88194856 16.45340160 -17.23639463 C 18.87695943 21.42682311 -16.65637868 C 19.40879238 19.09830558 -16.39072608 H 19.04753959 22.48061069 -16.42092517 H 19.98671092 18.27637728 -15.96746987 C 19.66289847 20.42879123 -16.06708085 H 20.45749085 20.69606062 -15.37096861 10 Lattice="17.613204839999998 0.0 0.0 0.0 17.613204839999998 0.0 0.0 0.0 17.613204839999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-167.05593397 molecule_idx=3074 crystal_idx=2676 pbc="F F F" O 6.70360735 7.62393424 -10.07407942 O 7.33716382 9.66898320 -9.51560173 N 7.52229683 8.41211396 -9.55855255 C 8.70671887 7.87374069 -8.99444184 H 8.79700214 6.79792758 -9.08643257 H 8.81319419 10.46724621 -8.58942101 N 9.62715232 9.97804644 -8.20372309 C 9.65311443 8.64199441 -8.36623090 H 10.36475986 10.45629934 -7.70328918 H 10.51875949 8.12348324 -7.95199702 46 Lattice="44.85377484 0.0 0.0 0.0 44.85377484 0.0 0.0 0.0 44.85377484" Properties=species:S:1:pos:R:3 dft_energy_ryd=-393.64014727 molecule_idx=3075 crystal_idx=2677 pbc="F F F" H 19.66156571 24.54715424 -19.99540995 H 19.67971846 24.94064967 -22.05071480 H 19.74459917 24.31884981 -24.40472614 H 20.26509086 26.31478321 -23.01751662 H 20.52052626 25.14563890 -18.56571338 C 20.53000123 25.29952282 -22.64720228 C 20.65876436 24.76711303 -19.58871312 C 20.69988686 24.36484896 -23.85218776 H 20.84621090 26.75780146 -20.47468393 N 21.10984714 23.04839926 -23.39097795 H 21.20231431 23.12304648 -26.03833896 H 21.22467677 23.82630289 -19.55190148 H 21.26393234 22.90817610 -22.38107369 C 21.41148380 25.79911018 -20.43202865 H 21.45138566 24.76660135 -24.55409970 C 21.70909469 22.11992953 -24.18076803 N 21.71596933 25.31131889 -21.78704235 C 21.71459925 22.27024369 -25.59673271 O 21.85099055 21.56268173 -21.34737101 H 22.34249707 21.49406880 -27.49289678 H 22.36781090 26.02262132 -19.93973532 C 22.35430292 21.34909221 -26.41164314 C 22.36583002 20.96986814 -23.60750868 C 22.39526307 20.76356803 -22.15819747 H 22.60561812 20.06145243 -19.59316112 H 22.71079200 27.13573058 -22.28469504 H 22.83938709 25.82909379 -23.47485520 C 22.84257792 26.03580476 -22.39535660 C 23.01717244 20.24142614 -25.86298890 C 23.01896296 20.05200057 -24.48071205 C 23.09759787 19.56090025 -21.62173143 C 23.10911296 19.33882153 -20.23488124 H 23.54184847 19.52005873 -26.48730173 C 23.74181239 18.64315166 -22.47749929 C 23.74605017 18.21482542 -19.70894286 C 23.75950357 18.86523685 -23.94873221 H 23.74914134 18.04702332 -18.63131719 C 24.19612674 25.60109899 -21.82743426 H 24.29136427 25.84020261 -20.75914145 H 24.32276702 24.51611555 -21.94661879 C 24.37906791 17.29732480 -20.56301817 C 24.37790590 17.51269351 -21.94061449 O 24.37395261 18.09432769 -24.70608747 H 24.86002038 16.81966030 -22.62999778 H 24.87021524 16.41605226 -20.14896790 H 25.01125690 26.11422356 -22.35737704 23 Lattice="25.39493208 0.0 0.0 0.0 25.39493208 0.0 0.0 0.0 25.39493208" Properties=species:S:1:pos:R:3 dft_energy_ryd=-250.37813946 molecule_idx=3076 crystal_idx=2678 pbc="F F F" H 9.98285318 13.48302137 -12.53115061 O 10.65723303 11.44279226 -12.44201449 H 10.82979885 12.38850949 -10.52532811 C 10.88048681 12.86769742 -12.65448677 H 11.14214384 13.73795936 -14.58496422 C 11.40395913 12.22102378 -11.44375617 C 11.78574250 13.30651042 -13.80323638 H 11.96648887 11.60571672 -15.21320622 C 12.52279469 12.12182025 -14.42298001 O 12.56436489 14.99053978 -12.03197726 C 12.75494866 14.39713414 -13.35140229 C 12.84512351 11.91682063 -11.17063515 H 12.99220066 11.42688666 -10.20573834 H 13.01910149 15.12246028 -14.12834691 C 13.48909177 11.31476137 -13.66535744 H 13.59228818 10.27018671 -13.98000950 C 13.75312270 14.17040168 -12.29674442 C 13.86805650 11.52655834 -12.23188260 O 13.94953165 12.25609292 -14.69461652 C 13.95912430 12.88728764 -11.55095416 H 14.60775739 10.80168083 -11.88760694 H 14.66603762 14.77298051 -12.36275369 H 14.75875638 12.96216417 -10.81185849 47 Lattice="39.89305404 0.0 0.0 0.0 39.89305404 0.0 0.0 0.0 39.89305404" Properties=species:S:1:pos:R:3 dft_energy_ryd=-229.35396216 molecule_idx=3077 crystal_idx=2679 pbc="F F F" H 15.57342324 19.01095177 -21.98495457 H 16.12613441 19.94174738 -20.56446100 C 16.42517824 19.55383192 -21.54820127 H 16.64895726 20.41133254 -22.20055529 H 17.18391675 17.53515769 -23.26177907 H 17.36485254 17.77546211 -20.79506927 H 17.62823167 19.33957475 -17.48547643 C 17.65474860 18.62863047 -21.42754947 H 18.02332100 17.81462853 -16.64810677 C 18.03423966 18.07103034 -22.81413716 H 18.14540778 17.49584833 -19.06073168 H 18.31454028 18.88767700 -23.49622717 C 18.43147644 18.61939919 -17.27716484 H 18.75676831 21.33831900 -21.60223053 C 18.81156990 19.33841880 -20.77904390 H 18.88509689 17.37949988 -22.74093823 C 18.98262601 18.03554469 -18.59317260 H 19.20702565 19.13706040 -16.69757026 C 19.40085395 19.11159020 -19.57017034 C 19.47974615 20.52217195 -21.42585366 H 19.66366592 16.17061410 -17.70196056 H 19.90472412 20.27712845 -22.41519542 H 19.95685411 23.64116313 -20.62209077 H 20.02542719 21.52236731 -17.02543326 C 20.07054668 16.97409067 -18.33388130 H 20.29419179 23.07068223 -22.27560772 H 20.41104751 16.53151770 -19.27970063 C 20.48429103 20.11267135 -19.35992908 C 20.54115057 20.94100650 -20.44200367 C 20.75168171 23.30622916 -21.30327650 H 20.94901167 17.38651304 -17.82061590 H 21.08077349 19.32701746 -17.47923669 C 21.09036119 21.44582109 -17.28734493 C 21.35556266 20.17455957 -18.11844545 H 21.36726250 22.35254959 -17.84308622 H 21.45397598 24.13767006 -21.45953962 C 21.48827850 22.07482328 -20.74199758 H 21.67802496 21.42350611 -16.35650813 H 21.98531602 22.37591805 -19.80885090 H 22.12480329 21.33364874 -22.69378453 C 22.58245008 21.63387788 -21.73871577 C 22.85538569 20.01207777 -18.43283355 H 23.03482509 19.08411855 -18.99474398 H 23.15191882 20.78087306 -21.34499558 H 23.23177537 20.85007367 -19.03431386 H 23.27661270 22.46473920 -21.93976509 H 23.43887259 19.97377112 -17.49965591 16 Lattice="24.621929639999998 0.0 0.0 0.0 24.621929639999998 0.0 0.0 0.0 24.621929639999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-340.56734358 molecule_idx=3078 crystal_idx=2680 pbc="F F F" S 9.41530728 12.47676177 -12.86178662 H 9.86622893 11.29265629 -10.75933510 C 10.35111114 11.74949764 -11.61726746 H 10.74732546 13.44669410 -14.68140497 C 10.82797534 12.91610857 -13.73664544 C 11.70598067 11.84387387 -11.85678900 C 11.98473115 12.52011993 -13.09848317 H 12.26806788 10.66138068 -10.15099448 C 12.73212835 11.32577811 -10.89383979 H 13.28293416 13.09819008 -14.71269226 C 13.34879464 12.80159871 -13.65575939 S 13.55336340 12.67321498 -9.91648069 H 13.54178254 10.77672480 -11.39619366 H 14.02007925 11.93352849 -13.57862244 S 14.21123202 14.20300545 -12.79941053 S 15.06777570 13.20568452 -11.20911292 20 Lattice="32.96328588 0.0 0.0 0.0 32.96328588 0.0 0.0 0.0 32.96328588" Properties=species:S:1:pos:R:3 dft_energy_ryd=-264.92707811 molecule_idx=3079 crystal_idx=2681 pbc="F F F" H 14.78987656 14.71160002 -15.85181782 H 15.33743216 17.51283015 -11.64462981 C 15.51514839 15.44366952 -16.20643933 N 15.61130535 16.56608757 -13.99093506 H 15.61772502 14.63320040 -18.19537729 H 15.93510132 15.36967172 -20.30602517 C 15.98378979 15.40665447 -17.52411329 C 15.98475070 16.42244889 -15.32400863 N 16.14378336 17.91645661 -12.11660211 C 16.24433336 17.56951408 -13.44819849 H 16.34805156 18.87958656 -11.86888229 C 16.92571809 16.35257831 -17.97430098 C 16.93332621 17.37177433 -15.80542490 C 17.02546774 15.33135892 -20.14443532 S 17.36388010 18.46319791 -14.50758028 H 17.30005808 14.33719923 -19.75227909 O 17.45158315 16.37359297 -19.25331547 C 17.40620360 17.35421460 -17.11500616 H 17.54984079 15.51789112 -21.08843165 H 18.13716267 18.07101060 -17.48673486 19 Lattice="26.5581666 0.0 0.0 0.0 26.5581666 0.0 0.0 0.0 26.5581666" Properties=species:S:1:pos:R:3 dft_energy_ryd=-312.81140439 molecule_idx=3080 crystal_idx=2682 pbc="F F F" O 11.68691638 11.59192257 -15.19412747 H 11.74487120 11.90307269 -10.33154393 N 11.80990425 11.31660357 -13.83876321 H 12.35007652 10.53683229 -11.30381282 N 12.38164568 12.73654255 -15.56256960 C 12.57966476 12.28810474 -13.36265891 C 12.61323612 11.51582596 -10.88683285 C 12.93617536 13.17190147 -14.43746670 C 12.98978837 12.44684655 -11.99927751 H 13.27702260 15.33007584 -16.12849131 H 13.44702592 11.41869685 -10.17952662 N 13.74569093 13.50599155 -11.74347329 C 13.76385959 14.33303247 -14.30774488 C 14.13630496 15.22396023 -15.45356215 N 14.21803664 14.58596755 -13.08727774 O 14.24415057 13.91490591 -10.70346611 H 14.45393154 16.20402281 -15.07955343 O 14.93825068 15.47272096 -12.64970304 H 14.96432176 14.78384731 -16.03102241 18 Lattice="30.819972959999998 0.0 0.0 0.0 30.819972959999998 0.0 0.0 0.0 30.819972959999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-292.77827358 molecule_idx=3081 crystal_idx=2683 pbc="F F F" H 12.69341322 13.72523326 -18.93175522 O 13.37329970 14.43184218 -18.89587800 O 13.64095748 13.48254540 -16.83726982 C 13.96592940 14.32715139 -17.65642011 N 14.59168124 16.44919643 -15.30053866 H 14.72161526 16.30114695 -17.98918075 S 14.86694589 17.15115692 -12.55214980 C 15.06036149 15.37604562 -17.50281344 C 15.17141614 16.43830103 -14.11075692 C 15.41465500 15.64416851 -16.07755676 H 15.93375971 15.01901744 -18.07104460 C 16.31340320 16.39666478 -11.92149851 N 16.33479619 15.67287503 -14.07988408 H 16.59617116 16.53949160 -10.88489125 C 16.49268427 15.15506163 -15.35915752 C 16.97833358 15.65555487 -12.84771609 H 17.31075976 14.49827096 -15.62772434 H 17.89593262 15.09239118 -12.70987940 19 Lattice="33.822071640000004 0.0 0.0 0.0 33.822071640000004 0.0 0.0 0.0 33.822071640000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-232.17854945 molecule_idx=3082 crystal_idx=2684 pbc="F F F" H 12.73953551 14.86507080 -15.63164033 H 13.49730721 14.91538431 -17.24185352 C 13.70015338 14.84567088 -16.16438254 H 14.05345659 16.98079820 -15.83949285 H 14.19323302 13.88624754 -15.95926095 C 14.55517667 16.01228735 -15.70631528 H 14.85297504 15.92982604 -14.65042581 O 15.76931783 16.00612526 -16.52550615 O 16.36344177 18.01456115 -15.58413654 C 16.58739717 17.09164331 -16.36579939 C 17.75027758 16.99322772 -17.28140896 H 18.52798424 18.86282743 -16.71675995 H 17.85457020 16.11079443 -17.91384152 C 18.64950520 17.98463030 -17.35687834 C 19.79595969 17.91367336 -18.31356512 O 20.01072570 16.94366440 -19.05517524 H 20.40377998 19.82726446 -17.71162531 N 20.59662950 19.03169302 -18.30975015 H 21.38029933 19.06633554 -18.95390752 27 Lattice="27.06561648 0.0 0.0 0.0 27.06561648 0.0 0.0 0.0 27.06561648" Properties=species:S:1:pos:R:3 dft_energy_ryd=-306.07009384 molecule_idx=3083 crystal_idx=2685 pbc="F F F" H 10.76001870 14.24492938 -12.28011961 O 11.13621090 13.19601866 -13.98346247 H 11.57199314 13.43339857 -15.95875344 C 11.62401090 13.76876998 -12.75896796 O 12.02481444 12.78738283 -11.80054808 C 12.12316314 13.26930008 -15.02495136 H 12.37359031 15.78371148 -13.04325917 C 12.73961488 14.75699588 -13.15675859 O 12.78634504 12.02440684 -15.25726768 H 12.87641333 15.28537417 -15.30151223 C 13.06919872 14.42767452 -14.64748400 O 13.19549361 11.13645066 -13.07419597 C 13.26942666 12.12374639 -12.03307396 H 13.43368408 11.57283793 -11.09914480 C 13.76795642 11.62365617 -14.29905878 C 14.09740869 14.57879777 -12.44150176 H 14.15749590 15.07137300 -11.46439388 H 14.24370918 10.75936929 -14.77777460 C 14.42794837 13.06931538 -12.41127770 C 14.57859740 14.09671611 -14.61766864 C 14.75665429 12.73911770 -13.90199778 H 14.92308498 16.13470449 -13.79898451 H 15.07086487 14.15632970 -15.59496445 C 15.07931249 15.07891757 -13.52984990 H 15.28580872 12.87649007 -11.75747332 H 15.78322249 12.37275020 -14.01572309 H 16.13518654 14.92269348 -13.26106036 13 Lattice="22.19231952 0.0 0.0 0.0 22.19231952 0.0 0.0 0.0 22.19231952" Properties=species:S:1:pos:R:3 dft_energy_ryd=-180.98751271 molecule_idx=3084 crystal_idx=2686 pbc="F F F" H 8.83067683 9.46909060 -11.68646752 H 9.42774151 9.54642827 -13.46228852 C 9.56388653 9.80801400 -12.41575153 N 10.26469560 10.39991641 -9.61633367 C 10.63336551 10.52261725 -12.05284207 N 10.83508628 10.94642824 -8.58991699 N 10.92931822 10.89256629 -10.72841717 H 11.38724474 10.85825099 -12.76592761 N 11.84643686 11.80146649 -8.94823807 C 11.89098771 11.75435204 -10.27967926 N 12.80004641 12.39683237 -11.08883897 H 12.45739102 12.72258727 -11.98969003 H 13.34612357 13.09445051 -10.58860932 27 Lattice="32.00569848 0.0 0.0 0.0 32.00569848 0.0 0.0 0.0 32.00569848" Properties=species:S:1:pos:R:3 dft_energy_ryd=-476.47296222 molecule_idx=3085 crystal_idx=2687 pbc="F F F" H 12.77631759 16.56274070 -14.43366093 O 13.41024079 17.26783515 -14.18212172 O 13.49642801 14.84938175 -15.42453433 H 13.55591016 14.01973660 -14.91963441 H 14.09682135 16.59784493 -17.09583752 S 14.23649539 16.07942899 -19.70596293 C 14.70423905 16.65011763 -14.20386412 C 14.74873092 15.54764443 -15.28296089 H 14.97741264 16.26015674 -13.20763159 C 15.03098829 16.35394517 -16.56633515 H 15.41545177 18.68280113 -14.47483467 H 15.57521753 14.85579221 -15.07440399 C 15.56072705 15.54827470 -18.88142550 C 15.73960673 17.65734546 -14.71188172 O 15.73360022 17.53407343 -16.17292310 N 15.84876073 15.62428572 -17.53531812 S 16.95784061 14.72463681 -19.63483001 N 17.07083510 15.16104036 -17.08847580 H 17.18162710 17.61798120 -13.11181824 C 17.15946977 17.42913408 -14.19606619 H 17.53946968 15.87356541 -15.35553709 O 17.62377869 16.08568073 -14.39292761 C 17.75544701 14.64497098 -18.07750884 H 17.82693365 18.15892771 -14.68925666 N 18.96715655 14.01966891 -17.89683590 H 19.41179213 14.19169467 -16.99658000 H 19.60151551 14.00410825 -18.68964690 17 Lattice="24.76269684 0.0 0.0 0.0 24.76269684 0.0 0.0 0.0 24.76269684" Properties=species:S:1:pos:R:3 dft_energy_ryd=-293.49401541 molecule_idx=3086 crystal_idx=2688 pbc="F F F" H 10.79139677 8.71158590 -12.98806295 H 10.94712634 12.51691858 -11.45993136 N 11.54809321 10.38464314 -13.22428533 H 11.68018017 12.66961740 -13.83174210 O 11.70423140 9.04305057 -12.87408585 O 12.22357503 15.34296256 -11.29106043 N 11.82995141 12.78821989 -11.01745893 H 11.82646849 14.61832965 -10.71883245 H 12.13264806 12.00266450 -10.43997978 C 12.65198485 12.42594277 -13.38567507 N 12.71040754 10.95550469 -13.15366293 C 12.89197306 14.65627359 -12.24813755 C 12.84531344 13.12438520 -12.03220460 H 13.46505433 12.68730078 -14.07097253 O 13.80584155 10.43254663 -12.81849615 H 13.83304294 12.83117288 -11.64553003 O 13.48760724 15.18377716 -13.17477763 14 Lattice="23.36883696 0.0 0.0 0.0 23.36883696 0.0 0.0 0.0 23.36883696" Properties=species:S:1:pos:R:3 dft_energy_ryd=-217.0246729 molecule_idx=3087 crystal_idx=2689 pbc="F F F" O 9.66838711 10.73982969 -14.34424238 N 10.42561839 10.87150073 -12.14022522 C 10.46458591 11.14553180 -13.50129601 H 10.86639866 10.74474675 -9.69958961 C 11.40865489 11.45695436 -11.49064586 H 11.28062132 12.97066980 -14.39390521 N 11.56034683 11.32855279 -10.15781043 C 11.65899166 12.05802745 -13.91613149 S 12.57408967 12.45567187 -12.40136407 H 12.29975894 11.51975590 -14.62624078 H 12.56471248 13.04370818 -9.41445202 H 12.51986141 11.62311566 -8.33255884 C 12.62576258 11.94497450 -9.37441743 H 13.61490733 11.62965770 -9.73981780 41 Lattice="37.76260068 0.0 0.0 0.0 37.76260068 0.0 0.0 0.0 37.76260068" Properties=species:S:1:pos:R:3 dft_energy_ryd=-370.84187607 molecule_idx=3088 crystal_idx=2690 pbc="F F F" H 15.32392868 21.67203674 -17.55058008 H 15.32861166 16.08173099 -20.20456803 N 16.09132746 22.24201723 -19.39342098 C 16.08228181 21.44553962 -18.30397968 C 16.08826763 16.30932928 -19.45281041 N 16.10332599 15.51078389 -18.36490220 H 16.87910404 17.99962849 -20.53487140 H 16.88165485 19.75988250 -17.22108763 C 16.96045880 20.37813060 -18.11535540 C 16.96224067 17.38010931 -19.64187336 C 17.00964656 21.95358822 -20.33107132 C 17.02330509 15.80058356 -17.42929938 H 17.00589840 22.58899262 -21.22096090 H 17.02447645 15.16340250 -16.54066152 C 17.92994337 20.09341880 -19.09157526 C 17.93339345 17.66626134 -18.66778770 C 17.93565790 20.90581693 -20.23058939 C 17.94525950 16.85180708 -17.53033005 H 18.63560712 20.73772672 -21.04626602 H 18.64696230 17.02067755 -16.71641871 C 18.86856292 18.88114535 -18.88017799 H 19.13783224 21.04695008 -17.03422525 H 19.14438857 16.71149982 -20.71909454 C 19.81439412 18.67813649 -20.08695699 C 19.81514694 19.08522857 -17.67400430 C 19.83222720 20.22591538 -16.86683112 C 19.83611028 17.53421305 -20.88941570 C 20.76911231 19.67014667 -20.36983119 C 20.77324698 20.31801403 -15.83083798 C 20.77373481 18.09579254 -17.39498088 C 20.77846775 17.44087999 -21.92402391 H 20.79941205 21.21004333 -15.19963533 H 20.80846616 16.54618379 -22.55122470 H 20.82287495 20.57124189 -19.75871951 H 20.83118721 17.19758255 -18.00995286 C 21.65757600 19.49237958 -21.42929049 C 21.66052544 18.27205530 -16.33395237 N 21.67884957 19.36706329 -15.54475717 N 21.68094512 18.39381670 -22.21339041 H 22.39291234 20.26601536 -21.66369422 H 22.39851012 17.50006723 -16.10242830 16 Lattice="23.47621164 0.0 0.0 0.0 23.47621164 0.0 0.0 0.0 23.47621164" Properties=species:S:1:pos:R:3 dft_energy_ryd=-155.48319826 molecule_idx=3089 crystal_idx=2691 pbc="F F F" H 9.97223934 10.47021699 -11.61328815 S 10.07590139 11.78070962 -14.46714526 H 10.27868665 11.02327349 -9.20578202 H 10.32292182 13.07994238 -14.17766556 C 10.84439592 11.03943997 -11.28731119 C 11.01257006 11.35926061 -9.93892699 H 11.53278851 10.03621783 -13.84895246 C 11.61770685 11.12307174 -13.70271796 C 11.78099075 11.46617815 -12.24342162 C 12.11952437 12.11305966 -9.52524634 H 12.24510884 12.37052784 -8.47289794 H 12.48168784 11.47169190 -14.28262328 C 12.88569174 12.22020439 -11.82128579 C 13.05709343 12.54005832 -10.46888059 H 13.61911334 12.55242806 -12.55892091 H 13.92301680 13.12315676 -10.15437153 16 Lattice="23.47621164 0.0 0.0 0.0 23.47621164 0.0 0.0 0.0 23.47621164" Properties=species:S:1:pos:R:3 dft_energy_ryd=-155.48319826 molecule_idx=3090 crystal_idx=2691 pbc="F F F" H 9.97223934 13.00096272 -11.61328815 S 10.07590139 11.69047009 -14.46714526 H 10.32292182 10.39123733 -14.17766556 H 10.27868665 12.44790622 -9.20578202 C 10.84439592 12.43173974 -11.28731119 C 11.01257006 12.11191910 -9.93892699 H 11.53278851 13.43496188 -13.84895246 C 11.61770685 12.34810797 -13.70271796 C 11.78099075 12.00500156 -12.24342162 C 12.11952437 11.35812005 -9.52524634 H 12.24510884 11.10065187 -8.47289794 H 12.48168784 11.99948781 -14.28262328 C 12.88569174 11.25097532 -11.82128579 C 13.05709343 10.93112139 -10.46888059 H 13.61911334 10.91875165 -12.55892091 H 13.92301680 10.34802295 -10.15437153 22 Lattice="32.24182752 0.0 0.0 0.0 32.24182752 0.0 0.0 0.0 32.24182752" Properties=species:S:1:pos:R:3 dft_energy_ryd=-240.30704667 molecule_idx=3091 crystal_idx=2692 pbc="F F F" H 12.93447186 18.74892370 -15.44826969 S 13.04595725 15.98274277 -14.55480013 H 13.65972385 18.67346527 -13.81575206 C 13.87354302 18.82525521 -14.88256617 H 14.36665847 19.78766277 -15.05899162 C 14.46789507 16.51915852 -15.23916022 H 14.48029976 13.85977464 -15.35420840 O 14.81940556 17.83434178 -15.35405722 N 15.31202528 14.28373082 -15.76308541 C 15.48294367 15.65841280 -15.78756288 C 16.38118906 13.67441134 -16.34820341 H 16.44716248 12.59458878 -16.43471654 H 16.72426068 17.86326524 -17.34962566 C 16.72144733 15.91629291 -16.41784718 C 17.27976312 14.65857718 -16.76982192 C 17.34835892 17.25147119 -16.68039185 H 17.46696031 17.82993838 -15.75252309 H 18.33473369 17.12311495 -17.14534379 H 18.56842107 14.74974994 -18.51205836 C 18.58960968 14.41664068 -17.46208817 H 18.83734795 13.34677880 -17.45586727 H 19.41186235 14.95574281 -16.96709942 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=3092 crystal_idx=2693 pbc="F F F" H 4.41987879 4.53628011 -5.28367280 O 5.07140984 5.25959127 -5.29210792 H 5.50871137 5.20412864 -4.42421929 26 Lattice="32.08650732 0.0 0.0 0.0 32.08650732 0.0 0.0 0.0 32.08650732" Properties=species:S:1:pos:R:3 dft_energy_ryd=-406.95802953 molecule_idx=3093 crystal_idx=2693 pbc="F F F" H 13.79598213 18.02373909 -15.79002596 H 14.04768573 15.98189202 -16.63500959 H 14.47073645 13.85769995 -15.61518368 O 14.62735941 15.54263404 -19.08644510 C 14.79339573 18.39881434 -16.06578128 H 14.82839768 13.51339828 -17.33723680 H 14.87576279 18.36629381 -17.16176475 H 14.89478813 19.43393096 -15.72754703 C 15.08075852 15.61531077 -16.73566551 C 15.12573710 14.10280041 -16.46242051 H 14.99594945 15.75261774 -19.97287234 C 15.54803491 15.93463402 -18.16305074 H 15.73582715 14.67420122 -13.48342007 C 15.89034990 17.58219419 -15.40265448 N 15.94764251 16.23365743 -15.74049165 O 16.60587253 16.47901909 -18.45994613 C 16.71469945 15.15328269 -13.62193663 O 16.69324834 18.07153287 -14.60064317 H 16.73506104 16.12283342 -13.10772291 S 16.87188911 13.77588555 -16.06473934 C 16.98191811 15.36723350 -15.11264695 H 17.50271628 14.51719351 -13.20403685 H 17.88934203 16.49836999 -17.12888894 C 18.43529633 15.89384703 -15.34907616 O 18.69026115 16.47857870 -16.54143720 O 19.30990462 15.71702201 -14.51797288 31 Lattice="30.20165568 0.0 0.0 0.0 30.20165568 0.0 0.0 0.0 30.20165568" Properties=species:S:1:pos:R:3 dft_energy_ryd=-307.61590437 molecule_idx=3094 crystal_idx=2694 pbc="F F F" H 12.80252763 15.59310403 -15.97971444 H 12.79615611 13.85459482 -16.29050724 H 12.83024338 14.38984524 -13.76996317 C 13.40154233 14.67727266 -15.87405697 H 13.56693510 17.03037499 -14.57444608 H 13.64216872 16.90186311 -12.79299781 C 13.73850805 14.38472142 -14.38850196 H 13.74763314 12.20239491 -14.50553235 C 14.21634160 16.75586148 -13.71981484 C 14.44709275 13.01125374 -14.25572388 H 14.54348951 15.46090169 -18.68055248 N 14.68953863 15.35773483 -13.81335240 C 14.71082478 14.79134264 -16.59202812 O 14.83820968 12.81693777 -12.88950460 H 14.99746695 13.73331586 -12.56090085 C 15.12500903 15.14096984 -17.81954291 H 15.32849711 18.62672917 -14.03942879 H 15.50287012 12.29552694 -16.07430582 C 15.50897290 17.57646180 -13.77944280 C 15.67299055 12.97812769 -15.23015371 C 15.89849120 14.40514544 -15.75685655 H 15.96044500 17.07985126 -15.85091668 C 16.01639213 15.35211214 -14.53452685 H 16.02125101 17.54158712 -12.80675278 C 16.32572161 16.82201228 -14.84496133 H 16.55671826 12.63689612 -14.67583212 C 16.59731412 14.99015031 -17.88248678 H 16.78593095 14.92811407 -13.86648848 O 17.03990702 14.52545234 -16.62766722 O 17.37454558 15.19408133 -18.79771931 H 17.40142356 17.03042132 -14.81047908 16 Lattice="23.36693184 0.0 0.0 0.0 23.36693184 0.0 0.0 0.0 23.36693184" Properties=species:S:1:pos:R:3 dft_energy_ryd=-167.80805387 molecule_idx=3095 crystal_idx=2695 pbc="F F F" H 9.59443851 11.75730153 -11.17311965 H 9.94080269 12.83853558 -13.65200967 H 10.09871274 10.23975363 -11.62371582 N 10.34332492 11.06599182 -11.06914277 H 10.38519381 11.19192791 -14.15619753 C 10.78953415 12.18889734 -13.91915858 H 11.26810480 12.59553746 -14.81686470 N 11.53930342 11.61129053 -11.57090088 C 11.80199986 12.12565983 -12.83059122 H 12.11178650 11.68597645 -8.80043094 C 12.71957113 11.72781793 -10.86012821 C 12.89733819 11.27938034 -9.45260357 N 13.05873533 12.53037397 -12.88163472 H 12.85321223 10.18274023 -9.37336594 N 13.63844663 12.27847233 -11.63665568 H 13.87878178 11.61962985 -9.10276683 41 Lattice="35.133905520000006 0.0 0.0 0.0 35.133905520000006 0.0 0.0 0.0 35.133905520000006" Properties=species:S:1:pos:R:3 dft_energy_ryd=-201.65548534 molecule_idx=3096 crystal_idx=2696 pbc="F F F" H 13.54898745 16.82652103 -18.44841526 H 14.21057328 16.22177835 -16.91481196 H 14.27401923 19.22335473 -17.59211758 C 14.46568539 16.46085016 -17.95920734 H 14.77167539 15.52817148 -18.44739466 H 14.98956863 18.47498509 -16.14448951 C 15.18640284 18.75447956 -17.19091301 H 15.33292733 17.08675793 -21.06018261 C 15.55788998 17.51817172 -17.99448589 H 15.99517127 15.71073590 -20.13719272 H 15.98294153 19.50539727 -17.17824188 C 16.18681582 16.74262897 -20.45528542 H 16.15079927 19.52563507 -20.36126628 C 16.43304703 17.66823067 -19.27324695 C 16.89724354 19.04981099 -19.70573751 C 16.98656483 17.05939415 -18.01754450 H 17.07267522 16.72803524 -21.10989674 H 17.07953789 19.71742109 -18.85782800 H 17.16649910 18.48585084 -14.65325918 H 17.19459453 15.07222294 -16.99928028 C 17.67557108 15.75438516 -17.70723575 H 17.79053434 19.53168668 -15.93669236 H 17.84100978 18.97064097 -20.26714979 C 18.07647650 18.76975238 -15.20456037 C 18.19980320 17.07012721 -17.18682902 H 18.22960234 15.26077208 -18.51202308 H 18.19258104 16.25350239 -14.18801285 C 18.69425681 17.53860041 -15.84873420 H 18.77659012 19.22718285 -14.48743148 H 18.88888285 19.71808338 -17.62313586 C 19.06502412 16.48029544 -14.82091972 H 19.38065097 15.54020388 -15.28822346 C 19.56333740 17.69580481 -17.13132416 C 19.77200078 19.07916695 -17.72704428 H 19.87378374 16.83379899 -14.16163222 H 19.98449098 18.99509245 -18.80386381 H 20.62716895 19.58686194 -17.25283091 H 20.59180953 15.77443476 -16.96228057 C 20.77070350 16.79202677 -17.32875814 H 21.01737257 16.72302927 -18.40031873 H 21.65544863 17.19483700 -16.81092062 34 Lattice="44.5186854 0.0 0.0 0.0 44.5186854 0.0 0.0 0.0 44.5186854" Properties=species:S:1:pos:R:3 dft_energy_ryd=-476.75033399 molecule_idx=3097 crystal_idx=2697 pbc="F F F" O 20.05518786 24.78258929 -18.69653125 H 20.13716587 23.70092598 -17.33844609 H 20.38009274 25.76339676 -20.93212481 N 20.49892057 22.73929858 -17.19924563 H 20.49463416 22.19052323 -16.33875397 C 20.62293014 24.19726802 -19.66186399 N 20.75912105 24.82423835 -20.85860731 C 21.04683786 22.16956195 -18.27140034 C 21.15800146 22.80407417 -19.52689023 H 21.22285035 24.32446919 -21.62830844 O 21.45431486 20.27572381 -16.87772165 C 21.55406394 20.76263697 -18.02493586 C 21.77600779 22.07614582 -20.60548158 N 21.96335490 22.62542714 -21.80472280 C 22.11588796 20.06286862 -19.14732875 C 22.20831855 20.68452186 -20.35604124 H 22.45906956 19.03845333 -19.01166736 H 22.48848763 23.50330294 -24.22554828 C 22.53997160 21.88209594 -22.81214442 O 22.73960014 19.94897081 -21.39058547 C 22.76440541 22.46149633 -24.07523488 H 22.89371124 23.77968024 -28.57396208 C 22.91492142 20.53364106 -22.62509758 H 23.24476396 25.30218165 -27.66667181 O 23.27086041 23.62483616 -26.51150283 C 23.32804412 21.71082505 -25.10813364 C 23.46236784 19.76219241 -23.65318933 C 23.51575045 24.25026959 -27.80139238 C 23.58989258 22.29350182 -26.45564494 C 23.66686412 20.35517769 -24.89532645 H 23.71767782 18.71982725 -23.46685800 O 24.04324708 21.66772086 -27.41069197 H 24.09223913 19.79022991 -25.72416828 H 24.57307516 24.14456690 -28.07641633 12 Lattice="20.7734814 0.0 0.0 0.0 20.7734814 0.0 0.0 0.0 20.7734814" Properties=species:S:1:pos:R:3 dft_energy_ryd=-220.18008786 molecule_idx=3098 crystal_idx=2698 pbc="F F F" H 8.40044649 11.67819658 -10.01931584 O 9.13158285 11.00252877 -12.48917733 C 9.45981880 11.41404007 -10.10599059 C 9.70454848 10.71702846 -11.44157582 O 9.74123177 10.52906894 -9.00620924 H 10.08566940 12.32276450 -10.04696340 N 10.67790057 9.71841921 -11.36694729 H 10.93406141 9.24314499 -12.23286890 N 11.13049417 10.16021011 -9.11010667 H 11.39978403 9.70568689 -8.23669834 C 11.48077452 9.42933292 -10.24992197 O 12.45697564 8.68286666 -10.29751269 21 Lattice="32.79145464 0.0 0.0 0.0 32.79145464 0.0 0.0 0.0 32.79145464" Properties=species:S:1:pos:R:3 dft_energy_ryd=-372.97966424 molecule_idx=3099 crystal_idx=2699 pbc="F F F" H 13.22260071 16.07245693 -13.71452941 H 14.20687458 15.93400427 -16.05496712 N 14.18822774 16.21948474 -13.44723047 H 14.41023149 16.46755949 -12.48952442 N 14.94805754 15.43887006 -15.55539382 C 15.20178551 15.85796758 -14.25542977 O 15.66333566 17.62716456 -16.99803463 C 16.24429594 15.39600250 -16.21831157 C 16.40706218 16.63558160 -17.12974045 O 16.51366068 14.20897156 -16.94402919 N 16.46973519 15.85525058 -13.84848751 H 16.54243534 18.86205214 -18.22479660 H 17.20414114 13.71883953 -16.45052173 C 17.21063768 15.50749606 -14.95609768 N 17.44915918 16.53873407 -18.00785006 N 17.33846302 18.73130328 -18.85306204 H 17.69866292 19.46991849 -19.44458713 C 17.97733913 17.53353166 -18.89722972 H 17.95072465 15.65177315 -18.04478434 O 18.40125732 15.21695381 -15.04537652 O 18.94154880 17.24632038 -19.61025230 21 Lattice="30.16037808 0.0 0.0 0.0 30.16037808 0.0 0.0 0.0 30.16037808" Properties=species:S:1:pos:R:3 dft_energy_ryd=-334.54026139 molecule_idx=3100 crystal_idx=2700 pbc="F F F" H 12.70526896 13.30021132 -18.20457480 N 13.44023551 15.21171776 -17.64950406 H 13.65803475 12.48682753 -16.13639225 C 13.66081412 13.77919351 -17.95510537 S 14.05585960 17.05915426 -15.84312920 C 14.03126371 15.44250383 -16.53088683 H 14.30842994 13.71385489 -18.84306216 C 14.33033044 13.14456420 -16.70604854 N 14.64499322 14.34413719 -15.89750670 C 15.08221970 16.78921660 -14.44255728 H 15.25372628 12.59155735 -16.91563962 C 15.38508288 14.30268423 -14.73457884 N 15.41328893 17.76401132 -13.67216246 N 15.57594988 15.51443292 -14.10482038 H 15.81895928 17.40942285 -11.62823604 S 16.01894637 12.88238550 -14.13209619 H 15.95961879 15.04285178 -12.07774319 C 16.26997376 17.19498789 -12.60726369 C 16.38469992 15.66721125 -12.87436025 H 17.24963938 17.69347504 -12.63380584 H 17.40909641 15.32203065 -13.06695821 19 Lattice="30.26748816 0.0 0.0 0.0 30.26748816 0.0 0.0 0.0 30.26748816" Properties=species:S:1:pos:R:3 dft_energy_ryd=-225.54085852 molecule_idx=3101 crystal_idx=2701 pbc="F F F" H 12.91690008 13.73438985 -15.87953728 C 13.77690051 14.24804911 -15.45014517 H 13.54732656 13.42496552 -13.46663460 O 14.14183423 15.18342718 -17.58079981 C 14.12457967 14.08094939 -14.11835464 C 14.54818705 15.09218190 -16.27414556 H 14.46216102 15.93171748 -19.43966028 O 14.95621306 13.78759099 -11.38463521 C 14.93811589 16.00515854 -18.45641372 H 14.94087701 17.05344100 -18.11734726 C 15.24215994 14.74908205 -13.57759833 C 15.65841413 15.77416953 -15.74536587 C 15.58208048 14.51159340 -12.15829261 H 16.25892423 16.43457217 -16.36727162 H 15.97468234 15.63366655 -18.50683100 C 15.99744722 15.59711715 -14.40315041 O 16.71748408 15.18943168 -11.75539651 H 16.85908104 16.12063010 -13.99239201 H 16.84755838 14.93879333 -10.81695496 21 Lattice="32.76981036 0.0 0.0 0.0 32.76981036 0.0 0.0 0.0 32.76981036" Properties=species:S:1:pos:R:3 dft_energy_ryd=-337.81717862 molecule_idx=3102 crystal_idx=2702 pbc="F F F" H 12.31793981 16.15276882 -18.82511363 H 13.04884328 14.58458104 -19.31537686 C 13.22599940 15.53864257 -18.80471593 S 13.67547854 15.21142162 -17.07516599 H 14.06457493 16.07384863 -19.27065168 C 15.25383783 15.96710954 -16.93971781 N 15.77012272 15.83083297 -15.67376848 N 15.82789350 16.56083727 -17.97018887 H 15.87579804 16.01539172 -13.11848463 H 16.83850402 14.56347715 -13.53643540 C 16.88986648 15.62556900 -13.26608185 C 16.93704152 16.41536487 -15.51051123 C 17.07091396 17.11325449 -17.81720638 H 17.51110760 15.78196341 -12.37927505 O 17.57133879 16.36958422 -14.32193779 N 17.61378598 17.09693498 -16.48504671 S 17.93016841 17.76484738 -19.08168598 C 18.91273441 17.72472994 -16.19891564 H 18.92897992 18.06697521 -15.15981450 H 19.03104703 18.55772604 -16.89939767 H 19.72695785 17.00707329 -16.37344200 27 Lattice="29.56259376 0.0 0.0 0.0 29.56259376 0.0 0.0 0.0 29.56259376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-286.73768016 molecule_idx=3103 crystal_idx=2703 pbc="F F F" H 10.99532557 14.12826328 -15.58766015 H 11.20141310 15.44827630 -13.37489865 C 11.99436529 14.49439586 -15.86029030 H 11.86831142 15.44345973 -16.40529682 C 12.19688561 15.78473309 -13.69594816 H 12.46747808 13.76866793 -16.53297040 H 12.07013442 16.72903807 -14.24829628 H 12.94142620 13.77793988 -14.04713259 H 12.80690328 15.98518055 -12.80669235 C 12.84206178 14.72665975 -14.60069458 C 14.24916730 15.14593361 -15.00983433 H 14.22711103 16.07551519 -15.62400829 O 14.83908233 14.09818144 -15.77735555 O 15.03832936 15.41739176 -13.83520099 H 16.02357375 15.37540875 -16.92587804 H 16.25519285 16.83302747 -14.77441913 C 16.13509549 14.49177660 -16.26780573 C 16.35841826 15.88383831 -14.21626422 H 16.52707279 13.64832135 -16.84847458 H 16.89709235 16.07542904 -13.27974176 H 15.83761662 13.64116477 -13.21876710 C 17.08393076 14.85133408 -15.10178811 N 16.72557911 13.16425914 -13.38887806 C 17.54599938 13.59442727 -14.37259428 H 17.97997287 15.31529496 -15.53481545 H 16.97302599 12.31936319 -12.88194438 S 18.94548495 12.80876858 -14.80839969 36 Lattice="44.79847344 0.0 0.0 0.0 44.79847344 0.0 0.0 0.0 44.79847344" Properties=species:S:1:pos:R:3 dft_energy_ryd=-356.60054307 molecule_idx=3104 crystal_idx=2704 pbc="F F F" H 19.99663503 21.49412035 -18.92101584 H 20.13062793 23.26333629 -18.75206155 H 20.32202686 22.19957754 -17.32906814 H 20.50922323 21.15262458 -27.06162041 C 20.53279481 22.30143719 -18.40379892 H 20.71308663 21.33398884 -20.84861694 S 21.01910098 21.47598270 -23.83424402 H 21.04439600 21.50830654 -29.46610010 C 21.39443259 21.71907048 -27.35456845 C 21.60108802 21.90541342 -21.11451981 C 21.69896121 21.91986889 -28.69808393 C 21.93073682 22.08178850 -22.45971437 H 22.07497014 20.04908171 -18.87768965 C 22.05881424 22.22632989 -18.63577132 C 22.15576055 22.20119078 -24.93832935 C 22.24013801 22.25659179 -26.36586040 H 22.30604724 20.60045422 -17.19513316 H 22.40780539 23.05933527 -16.66663324 H 22.42263074 24.28177927 -17.96505992 C 22.40719315 22.46549712 -20.11340127 C 22.55224403 20.81272502 -18.24703268 C 22.72265710 23.25702606 -17.70182825 C 22.83944810 22.65573329 -29.07831177 H 23.05503770 22.80920800 -30.13638116 C 23.08702444 22.81757979 -22.85196361 C 23.18405869 22.86314546 -24.28030310 C 23.39339372 22.99879628 -26.76364769 C 23.55945761 23.18796649 -20.50601934 H 23.64122863 20.73253180 -18.37582513 C 23.69416145 23.19829426 -28.11668897 H 23.81956240 23.19511066 -17.73249198 C 23.90195422 23.36274264 -21.84481813 H 24.20372601 23.62869745 -19.74743949 S 24.31371351 23.59249519 -25.38939433 H 24.57331186 23.76891787 -28.41569192 H 24.79594648 23.92664995 -22.11426710 25 Lattice="32.266329479999996 0.0 0.0 0.0 32.266329479999996 0.0 0.0 0.0 32.266329479999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-312.14382727 molecule_idx=3105 crystal_idx=2705 pbc="F F F" H 12.84197130 15.21685945 -16.79345771 H 13.44948280 17.80682491 -16.73569555 H 13.83003928 16.37128790 -18.76799610 C 13.87897673 15.02079910 -17.10614102 H 13.86835684 14.13550199 -17.76009770 C 14.44442670 16.22542230 -17.86124347 C 14.45846047 17.54123628 -17.08413487 S 14.73440217 14.62019047 -15.54338400 H 14.83605532 18.36849754 -17.70511658 H 15.45613066 15.99292925 -18.22787310 S 15.51383578 17.73228029 -15.54891109 O 15.84299600 19.20774758 -15.55001846 C 16.45819072 14.41356311 -16.12466530 H 16.45583541 14.33786821 -17.22118899 H 16.82991811 13.46473934 -15.71647840 C 17.06685743 16.92789232 -16.20708858 H 17.05556147 16.94955553 -17.30627682 C 17.40412020 15.52999137 -15.67503635 O 17.43227660 15.48689463 -14.23852537 H 17.81968121 17.65484065 -15.87075533 H 18.41749127 15.27335102 -16.05579343 H 18.49383668 16.02140103 -12.58445184 C 18.57951711 16.13365290 -13.67185585 H 18.61505106 17.20939930 -13.91460766 H 19.51123963 15.65198463 -14.02391741 56 Lattice="36.99436104 0.0 0.0 0.0 36.99436104 0.0 0.0 0.0 36.99436104" Properties=species:S:1:pos:R:3 dft_energy_ryd=-351.61753611 molecule_idx=3106 crystal_idx=2706 pbc="F F F" H 14.37584197 17.83687627 -20.12843986 H 14.51428869 18.40016394 -18.45679177 C 15.09820073 18.08703108 -19.33646861 H 15.35788115 16.01218610 -18.71309609 H 15.44534670 21.06813275 -18.09101208 H 15.48535344 20.08650097 -20.13471164 H 15.49101790 19.66318003 -17.00834004 H 15.62226487 17.60595967 -16.34026354 H 15.90084329 15.86443231 -16.56025617 C 15.96751253 16.87576058 -19.02390493 C 16.04083899 19.19964160 -19.79085441 C 16.11565103 20.35784274 -17.58480048 C 16.39050446 16.85001999 -16.55839727 H 16.45591822 16.58349439 -19.96776822 H 16.61785616 18.82671816 -20.64959174 H 16.72473536 20.92511956 -16.87103170 C 16.97692322 19.62609776 -18.64440135 C 17.05705711 17.08276825 -17.92447778 H 17.12140719 16.85666735 -15.73906351 H 17.56804065 18.94445911 -15.87651601 H 17.64858871 15.06003081 -18.54106089 H 17.66208112 20.38327197 -19.03788272 C 17.86117859 18.47810474 -18.03094774 C 18.11859223 15.99924994 -18.21040946 H 18.32599343 20.11150106 -20.83356311 C 18.35443114 18.96802968 -16.63948048 H 18.47467495 16.67493158 -20.23834201 H 18.65997238 20.02082921 -16.73569924 H 18.65227556 18.53411352 -21.58387549 H 18.70597176 15.77174164 -17.31037053 C 19.01001456 16.63276308 -19.27392405 C 19.11665158 19.40053819 -21.08669451 H 19.17797803 21.28410744 -18.17740104 C 19.26611462 18.06502889 -18.76713563 H 19.31090657 17.13987787 -15.95815766 H 19.54530671 21.77965201 -19.85979380 C 19.58487901 18.15297402 -16.28731024 H 19.80674379 19.88740820 -21.79028773 H 19.94015015 16.07724393 -19.43785078 C 19.93121507 18.94101720 -19.88497039 C 19.96961615 21.38831782 -18.92605051 H 20.18245748 18.60774942 -15.48238001 C 20.37566505 18.09760952 -17.60607037 H 20.69564291 22.12107312 -18.54637153 H 20.63247143 17.51798005 -21.09918542 C 20.73165285 20.08528668 -19.16608275 H 20.84234724 15.95818446 -17.40819735 H 21.03150258 20.11718719 -16.99650286 O 21.03153544 18.11566755 -20.44205459 C 21.17586631 19.41917775 -17.83520306 C 21.35587185 16.91456745 -17.58128953 O 21.84798864 20.49660308 -19.98743066 H 21.92459839 16.85047263 -18.51701501 H 22.06542170 17.06487472 -16.75335787 H 22.15699901 19.67385420 -20.42296473 H 22.25179455 19.20856197 -17.89713425 27 Lattice="36.6502752 0.0 0.0 0.0 36.6502752 0.0 0.0 0.0 36.6502752" Properties=species:S:1:pos:R:3 dft_energy_ryd=-339.7323993 molecule_idx=3107 crystal_idx=2707 pbc="F F F" H 13.91446076 17.01980983 16.40378919 H 14.28109278 15.71240962 17.59520174 C 14.67338909 16.32474244 16.77382075 H 15.03389730 15.67017774 15.97048007 O 15.75556691 17.17325719 17.25127456 C 16.80303159 16.48424810 17.75155525 O 16.89626829 15.26541874 17.83422484 H 17.27268374 23.28245680 17.89430174 N 17.66925569 18.71871075 18.06975961 N 17.82582968 17.37051006 18.17849814 O 18.00015604 21.40690403 18.19519480 C 18.21578142 22.84325927 18.23437801 H 18.45228846 23.16372748 19.25773382 C 18.82859258 19.21400800 18.51779361 H 18.81474906 15.06865470 19.60452900 H 19.04677411 23.11846033 17.57138554 C 19.08471019 20.67020625 18.56950379 C 19.07573699 17.00318571 18.69610456 C 19.50755409 15.59576697 18.93435947 H 19.53804654 15.01878531 17.99934612 C 19.74825210 18.19033439 18.91945905 O 20.16062931 21.16014732 18.91569647 H 20.50811568 15.60045682 19.38484640 C 21.13400676 18.37059874 19.45224602 H 21.14646497 19.09394835 20.27826677 H 21.54763859 17.41642934 19.80360091 H 21.80066647 18.77902486 18.67828895 16 Lattice="24.68088252 0.0 0.0 0.0 24.68088252 0.0 0.0 0.0 24.68088252" Properties=species:S:1:pos:R:3 dft_energy_ryd=-164.52102693 molecule_idx=3108 crystal_idx=2708 pbc="F F F" H 8.86323140 11.03520314 -13.09536995 N 9.78430687 11.18039306 -12.69721558 H 10.18013364 10.52757045 -12.02618037 O 10.17917834 13.04490168 -13.99338204 C 10.54812661 12.21806348 -13.14363737 C 11.91858726 12.30572863 -12.51560171 N 12.32392351 11.43949960 -11.65419257 H 12.43902120 14.39239913 -12.72846621 C 12.88660036 13.40169805 -12.89161541 H 13.11710446 13.34614924 -13.96569998 C 13.70400176 11.77129642 -11.25115571 H 13.74045692 11.85083487 -10.15415052 C 14.09856126 13.09664105 -11.97438240 H 14.26107849 13.90729304 -11.25321823 H 14.35308701 10.92430852 -11.52672828 H 15.02421551 12.97963424 -12.55061823 16 Lattice="25.13879928 0.0 0.0 0.0 25.13879928 0.0 0.0 0.0 25.13879928" Properties=species:S:1:pos:R:3 dft_energy_ryd=-187.9747559 molecule_idx=3109 crystal_idx=2709 pbc="F F F" H 10.71326276 12.81211492 -12.73179803 H 10.88209777 11.53859601 -14.58689715 H 10.91914605 13.15191988 -10.26279247 H 11.13803567 13.27169626 -15.00704630 C 11.58007773 12.26329791 -15.03539954 C 11.68468176 12.74933814 -12.24622590 H 11.80563806 11.97834703 -16.06765174 C 11.80211086 12.94364291 -10.86468879 C 12.81077752 12.47663761 -13.02042157 O 12.84863718 12.24475909 -14.35211139 C 13.07056752 12.86643104 -10.28502343 H 13.21638018 13.00878679 -9.21554884 N 14.08411146 12.41488550 -12.43856502 C 14.17990373 12.61044750 -11.07619359 O 15.12213749 12.18273408 -13.15733274 H 15.20186323 12.54579435 -10.71173244 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=3110 crystal_idx=2709 pbc="F F F" O 4.63002408 5.14309485 -5.02134726 H 4.93463458 4.24430142 -5.23796259 H 5.43534134 5.61260374 -4.74069017 15 Lattice="25.052751360000002 0.0 0.0 0.0 25.052751360000002 0.0 0.0 0.0 25.052751360000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-259.69829264 molecule_idx=3111 crystal_idx=2710 pbc="F F F" H 11.49272659 10.78113669 -11.27578263 H 10.85815641 9.80667785 -12.56162222 N 11.53963327 10.48926005 -12.24705727 S 13.30418363 13.78161390 -14.92817858 C 11.98809143 11.45039021 -13.12121106 H 11.62960341 10.28430161 -14.78377008 C 13.09745204 13.54347984 -13.26083039 N 12.51066007 12.54485481 -12.55950327 N 11.88296728 11.20561527 -14.44219515 S 13.77176451 14.84311962 -12.27757271 H 12.31410936 14.22372742 -10.44016748 H 12.32105266 11.92933137 -15.05606216 H 13.76853476 15.15085107 -9.92685448 C 13.39587467 14.34172854 -10.56954328 H 13.90158645 13.40030814 -10.32604568 9 Lattice="18.24808608 0.0 0.0 0.0 18.24808608 0.0 0.0 0.0 18.24808608" Properties=species:S:1:pos:R:3 dft_energy_ryd=-152.51750256 molecule_idx=3112 crystal_idx=2711 pbc="F F F" H 7.46554035 7.39163640 -8.71189559 N 8.09279567 8.02535337 -8.22368958 N 8.47631975 9.22524864 -10.28784821 H 8.64799371 7.59366819 -7.48982708 C 8.77102575 8.87509318 -9.05868747 N 9.44421506 10.18527437 -10.64700602 O 9.87584582 9.51877223 -8.54817631 C 10.22998527 10.32483972 -9.62672635 H 11.09852743 10.96236269 -9.50839225 31 Lattice="35.44084152 0.0 0.0 0.0 35.44084152 0.0 0.0 0.0 35.44084152" Properties=species:S:1:pos:R:3 dft_energy_ryd=-476.03589452 molecule_idx=3113 crystal_idx=2712 pbc="F F F" O 13.41071809 16.97204885 -20.95087159 H 14.57913154 14.93370160 -20.08776635 C 14.49735818 17.00307067 -20.36168487 H 14.92400022 19.14888879 -20.37736545 N 15.09220620 15.79547247 -19.90213505 C 15.29445822 18.17851927 -20.06038652 C 16.29449669 15.63654343 -19.23117931 N 16.24093765 20.43918253 -15.20960004 C 16.47120725 18.06015552 -19.39414137 N 16.59432517 19.49698495 -15.76671435 O 16.74277517 14.54004632 -18.87217738 N 16.83161265 18.48898566 -16.44747480 N 16.97118372 16.84295174 -18.97960364 H 17.10242148 18.90851137 -19.14648698 H 17.46152823 15.59994504 -16.50222779 C 18.07470402 17.77350219 -16.13377305 C 18.18118734 16.37735255 -16.77008774 C 18.27236673 16.69829942 -18.28214037 H 18.26304197 17.73143825 -15.05289318 H 18.88895136 20.32000846 -17.25505756 H 18.83246642 15.90419252 -18.79523182 O 18.98910070 17.94766086 -18.31332628 C 19.32430549 18.25385623 -16.92048247 C 19.70570339 19.71489312 -16.82345454 O 19.51240560 15.97998722 -16.36027206 O 19.89140030 19.99384512 -15.42270011 H 19.99030450 20.95579302 -15.31676563 C 20.33431620 17.19906786 -16.46068011 H 20.62566438 19.90480187 -17.40307749 H 20.76470219 17.43529816 -15.47781293 H 21.12694124 17.05091722 -17.20835128 5 Lattice="10.003414679999999 0.0 0.0 0.0 10.003414679999999 0.0 0.0 0.0 10.003414679999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-97.05425158 molecule_idx=3114 crystal_idx=2713 pbc="F F F" H 4.15931921 4.32184891 -3.99934459 O 4.36813418 6.07383566 -5.55364509 O 5.05786448 4.22374611 -4.38664042 C 5.20713556 5.22919064 -5.29769058 H 6.20754657 5.15137869 -5.76267932 6 Lattice="16.3665684 0.0 0.0 0.0 16.3665684 0.0 0.0 0.0 16.3665684" Properties=species:S:1:pos:R:3 dft_energy_ryd=-84.82018656 molecule_idx=3115 crystal_idx=2713 pbc="F F F" H 7.26467954 7.00729953 -8.17697841 N 7.87694653 7.70418754 -8.59237811 H 8.04351628 7.68887781 -9.59275192 H 8.31750623 8.71220532 -6.57112298 C 8.46997254 8.63946318 -7.79097361 O 9.11881872 9.33940649 -8.36723480 15 Lattice="20.97658836 0.0 0.0 0.0 20.97658836 0.0 0.0 0.0 20.97658836" Properties=species:S:1:pos:R:3 dft_energy_ryd=-99.11985256 molecule_idx=3116 crystal_idx=2714 pbc="F F F" H 8.30734002 9.29917336 -9.17770914 H 8.36886007 9.28468234 -10.96691530 C 8.97458091 9.27006836 -10.04976998 H 9.36703928 11.40028244 -10.03820611 H 9.54669658 8.33114640 -10.02135274 C 9.93743891 10.44974034 -10.02381770 H 10.29035792 10.44432980 -12.14447389 O 10.65431170 10.35007717 -8.76524867 C 10.89522861 10.43759581 -11.22234475 H 11.26406596 11.10758670 -8.71084560 H 11.31825967 12.58123796 -11.24597458 H 11.45040066 9.48594832 -11.20270890 C 11.86573030 11.62552041 -11.23536782 H 12.53059886 11.61667742 -10.35637801 H 12.51287332 11.59971602 -12.12266951 22 Lattice="22.41738828 0.0 0.0 0.0 22.41738828 0.0 0.0 0.0 22.41738828" Properties=species:S:1:pos:R:3 dft_energy_ryd=-141.45004026 molecule_idx=3117 crystal_idx=2715 pbc="F F F" H 9.22172942 12.71862338 -10.68367108 H 9.21860076 10.94457045 -10.70684663 H 9.20109782 12.55455267 -13.07092428 C 9.87480902 11.83112199 -10.67171403 N 9.92255585 11.83180245 -13.14586258 H 10.07294465 11.77647051 -8.50577465 H 10.50577510 12.09370078 -13.94595424 C 10.72572537 11.80651801 -9.39142272 C 10.75642440 11.82881327 -11.92559623 H 10.97719280 9.70346154 -11.88557475 H 11.09651022 9.67244629 -9.32544617 H 11.31417896 12.73824275 -9.32544665 H 11.43349614 12.70722790 -11.88557513 C 11.65426147 10.58187586 -11.92559790 C 11.68496340 10.60417069 -9.39142287 H 11.90490837 10.31698478 -13.94595943 H 12.33774488 10.63421861 -8.50577485 N 12.48814429 10.57888134 -13.14585447 C 12.53588112 10.57956715 -10.67171441 H 13.20958486 9.85614121 -13.07092372 H 13.19208795 11.46611829 -10.70684671 H 13.18895851 9.69206524 -10.68367189 26 Lattice="28.712433960000002 0.0 0.0 0.0 28.712433960000002 0.0 0.0 0.0 28.712433960000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-233.88814403 molecule_idx=3118 crystal_idx=2716 pbc="F F F" H 11.62708718 14.19509393 -12.83731579 H 11.58145906 16.28007815 -13.81587577 O 11.85117967 12.69422007 -16.60596738 C 12.61334111 14.43782022 -13.25805062 C 12.60577138 12.91156517 -15.66331426 C 12.61853688 15.94498735 -13.68268588 C 12.90450644 13.52009984 -14.39230105 H 13.35433492 14.26824363 -12.46467651 H 12.89870095 15.78375095 -15.84060444 H 13.03969988 16.52918478 -12.85173986 H 13.29756664 17.35900888 -15.18781297 C 13.38002410 16.28040843 -14.97958105 C 13.89060700 12.80854374 -15.01049856 C 14.81574504 15.89776126 -15.01042262 C 15.32648783 12.42627712 -14.97984686 H 15.40900288 11.34768403 -15.18821207 H 15.66673525 12.17701708 -12.85208734 H 15.80789648 12.92307606 -15.84077430 H 15.35164914 14.43786309 -12.46470966 C 15.80179164 15.18613715 -14.39228452 C 16.08788592 12.76149120 -13.68295795 C 16.10060328 15.79458350 -15.66337343 C 16.09273204 14.26849863 -13.25794410 O 16.85501818 16.01123599 -16.60620115 H 17.12481793 12.42637478 -13.81588614 H 17.07907331 14.51124891 -12.83712982 34 Lattice="34.4993418 0.0 0.0 0.0 34.4993418 0.0 0.0 0.0 34.4993418" Properties=species:S:1:pos:R:3 dft_energy_ryd=-293.08387635 molecule_idx=3119 crystal_idx=2717 pbc="F F F" H 13.46975441 16.10566917 -19.01129374 H 13.49580483 14.33026991 -19.15332362 C 14.07274786 15.20387563 -18.81767056 S 14.27535712 14.98798199 -17.02056176 H 14.76799701 17.35187200 -16.91989268 H 15.25178386 15.38744927 -20.61425784 C 15.35114243 16.43828098 -16.70465519 C 15.42186181 15.29476086 -19.52846266 S 15.62623118 16.34861021 -14.90195295 H 15.70581431 17.42620822 -19.24434430 H 15.98022392 14.36117429 -19.35904336 H 16.14497090 18.70816909 -15.02065654 C 16.25918042 16.48955698 -19.05047350 C 16.64255361 16.45573036 -17.55228370 C 16.71587359 17.79485551 -14.78306331 H 17.01799894 17.85557559 -13.72703036 H 17.01924918 18.58894580 -17.41577576 H 17.16974545 16.53005219 -19.66065760 H 17.19078729 15.52183715 -17.34044979 C 17.57078304 17.65472495 -17.18839621 C 17.94489447 17.69295934 -15.68672256 H 18.36606660 19.81206627 -15.56108943 H 18.46483829 16.74705392 -15.45289036 H 18.63365165 17.67695431 -19.10201498 C 18.86649458 17.63953212 -18.03017585 C 18.89471029 18.86223365 -15.36535596 H 19.13248065 18.84365731 -14.28958235 H 19.32727099 19.75309846 -17.95471810 H 19.38270437 16.68042737 -17.84655117 C 19.81644842 18.79875867 -17.69446323 C 20.17425284 18.81156999 -16.20486458 H 20.72353227 18.72475190 -18.31331037 H 20.73562141 17.89441887 -15.95721099 H 20.82596684 19.66571267 -15.96559952 38 Lattice="40.67632296 0.0 0.0 0.0 40.67632296 0.0 0.0 0.0 40.67632296" Properties=species:S:1:pos:R:3 dft_energy_ryd=-336.75495654 molecule_idx=3120 crystal_idx=2718 pbc="F F F" H 15.97346184 21.87047406 -17.96360526 H 16.80543872 20.78658346 -20.33174022 C 16.99686297 21.74471807 -18.30116733 C 17.42602858 21.18262531 -19.53417311 H 17.88557114 22.15160155 -24.63300315 H 18.02725765 22.63230727 -21.94811430 C 18.13341904 22.11943271 -17.59712963 H 18.24968553 22.59267081 -16.62865622 C 18.46410461 21.59892914 -23.89920797 C 18.53688027 21.85237321 -22.50393194 C 18.82301729 21.21230091 -19.55778313 H 19.06798465 19.12776184 -18.31899930 N 19.22612475 21.80761342 -18.37211429 C 19.27004701 20.49844317 -24.16324663 C 19.39303596 20.90086944 -21.93215286 H 19.49295771 19.98223910 -25.09148586 C 19.77970291 20.70260757 -20.54090618 N 19.81487930 20.08107507 -22.97124567 H 19.79344626 18.10828292 -16.12532240 N 20.04161551 19.00889318 -18.05315416 H 20.19817855 21.88231444 -18.08922988 H 20.48124132 19.32335042 -22.85484979 C 20.49065730 18.49588038 -16.86019827 C 20.94692066 20.04677772 -20.14554610 C 21.10897605 19.45411438 -18.82202296 C 21.87685602 18.58798831 -16.85256635 C 22.08400910 19.87338203 -21.04855615 H 21.92297786 21.69340360 -22.12855639 C 22.26762689 19.18169192 -18.08240728 N 22.44918674 20.83811290 -21.97733356 H 22.52806504 18.25827636 -16.04932134 H 22.96310780 17.89764492 -20.62084400 C 22.97604051 18.80766936 -21.21207424 H 23.27590894 19.39385532 -18.42056862 C 23.51561380 20.40067702 -22.72918819 C 23.86757114 19.13831447 -22.26843304 H 23.94618681 21.01906996 -23.50871223 H 24.68304094 18.52936144 -22.64613944 14 Lattice="26.83213344 0.0 0.0 0.0 26.83213344 0.0 0.0 0.0 26.83213344" Properties=species:S:1:pos:R:3 dft_energy_ryd=-152.1329143 molecule_idx=3121 crystal_idx=2719 pbc="F F F" H 11.45087096 14.79310093 -14.09575832 C 12.30628263 14.19336075 -13.78953266 N 12.13003130 13.32499374 -17.19757941 H 12.24909631 14.84339317 -11.73384626 C 12.50459428 13.35269316 -16.09066902 C 12.75158085 14.22114146 -12.47240486 C 12.96456409 13.38418157 -14.73714851 C 13.86058867 13.44096426 -12.08804837 C 14.07369558 12.60387600 -14.35288336 C 14.32051435 13.47255130 -10.73443340 H 14.57609381 11.98176638 -15.09129550 N 14.69494892 13.50034935 -9.62753876 C 14.51890517 12.63171936 -13.03554817 H 15.37434122 12.03201663 -12.72942147 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=3122 crystal_idx=2720 pbc="F F F" H 4.57242567 4.33053109 -5.03115675 H 5.20926631 5.70643301 -5.29867546 O 5.21830802 4.96303592 -4.67016779 27 Lattice="39.76112448 0.0 0.0 0.0 39.76112448 0.0 0.0 0.0 39.76112448" Properties=species:S:1:pos:R:3 dft_energy_ryd=-447.79101861 molecule_idx=3123 crystal_idx=2720 pbc="F F F" H 15.66518508 23.32785601 -21.74699174 N 16.46756798 22.70213119 -21.79562382 N 17.05030877 22.19937957 -20.70973267 N 17.00593021 22.31889323 -22.96193217 C 18.02147209 21.45008326 -21.26454252 N 17.99968580 21.51931635 -22.63772638 H 18.22853276 21.20885011 -18.55553243 C 18.96755466 20.63027097 -19.10685397 C 18.98721794 20.64813910 -20.50788870 N 18.99129377 20.51593778 -16.16980998 N 19.31176919 20.21656963 -14.87885863 C 19.85839333 19.84856066 -16.93896228 C 19.90316095 19.85363632 -18.40088377 H 19.93063537 19.92613421 -22.29413368 C 19.93883871 19.88642653 -21.20529550 N 20.33109055 19.40057760 -14.81954240 N 20.68640283 19.16026680 -16.10807040 C 20.85148523 19.09611167 -19.10179069 C 20.86986949 19.10709745 -20.50618835 H 21.36888933 18.42454724 -23.30177664 H 21.46558920 18.54019114 -16.31440022 H 21.59193063 18.48402914 -18.58804747 C 21.86598889 18.29362115 -21.20043001 N 21.95401333 18.08800182 -22.54150535 N 22.86298345 17.60885290 -20.62862285 N 23.01083065 17.27446679 -22.80253370 N 23.54261144 16.99928286 -21.64155531 14 Lattice="17.11792656 0.0 0.0 0.0 17.11792656 0.0 0.0 0.0 17.11792656" Properties=species:S:1:pos:R:3 dft_energy_ryd=-138.29345728 molecule_idx=3124 crystal_idx=2720 pbc="F F F" H 6.98637718 9.59751255 -9.07774792 H 7.06116337 7.61394725 -7.73160372 H 7.90301397 9.59946203 -10.62785628 C 7.91152193 9.25845784 -9.58352030 O 7.93906138 7.81723849 -9.61877148 C 7.98136421 7.31193950 -8.26890737 H 8.01825862 6.21652407 -8.34382173 H 9.09371914 10.89546693 -8.76815823 C 9.13062678 9.80005407 -8.84308562 O 9.17293694 9.29475258 -7.49322326 C 9.20046956 7.85353176 -7.52846693 H 9.20897837 7.51252492 -6.48412755 H 10.05082622 9.49805268 -9.38039472 H 10.12560925 7.51446229 -8.03424178 14 Lattice="23.466209759999998 0.0 0.0 0.0 23.466209759999998 0.0 0.0 0.0 23.466209759999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-279.74625157 molecule_idx=3125 crystal_idx=2721 pbc="F F F" O 9.61554964 8.92270239 -11.83475081 N 10.39021633 9.69279675 -11.26341576 O 10.73354129 9.57617149 -10.04964170 N 10.88711290 10.73189704 -12.04827061 H 11.00926729 12.91036302 -13.66513116 C 11.72024534 11.55446540 -11.42093621 C 12.07239107 13.03764617 -13.43201312 N 12.28529958 12.63412020 -12.05077242 N 12.24848868 11.64915954 -10.16256861 H 12.03411036 10.98653212 -9.41621088 H 12.37285186 14.08536174 -13.52444715 H 12.66614268 12.40842451 -14.10771216 N 13.10729095 13.31567960 -11.19648156 N 13.08560381 12.72279175 -10.05575949 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=3126 crystal_idx=2721 pbc="F F F" H 4.53124546 4.36021040 -5.05401518 O 5.04350351 5.12308252 -5.37519616 H 5.42525103 5.51670708 -4.57078866 20 Lattice="23.29411392 0.0 0.0 0.0 23.29411392 0.0 0.0 0.0 23.29411392" Properties=species:S:1:pos:R:3 dft_energy_ryd=-277.01963378 molecule_idx=3127 crystal_idx=2722 pbc="F F F" H 9.30919512 12.72803323 -12.38260684 O 9.40407637 11.75959092 -12.28146159 H 9.75238186 11.73098038 -10.21745442 H 9.94437680 9.43533919 -11.33734517 C 10.29366122 11.56337953 -11.17106578 C 10.78895040 10.11578555 -11.17574665 H 10.93370201 14.34448058 -10.64723963 O 11.03424169 13.89230033 -11.50325294 H 11.25469154 9.89674565 -10.19971100 C 11.49076767 12.53102200 -11.24686231 O 11.71886599 9.82791272 -12.24748714 H 11.81188140 12.17839845 -13.34252423 H 12.07014160 12.49075274 -10.31208231 C 12.40266402 12.14646214 -12.41093765 C 12.85986556 10.69111821 -12.24088161 H 13.46145742 10.37072691 -13.10564691 O 13.61056027 10.59067238 -11.02983997 O 13.54924689 12.99957357 -12.50697524 H 13.19760339 13.90997891 -12.53185494 H 14.02253659 9.70761438 -11.01989140 10 Lattice="17.5580622 0.0 0.0 0.0 17.5580622 0.0 0.0 0.0 17.5580622" Properties=species:S:1:pos:R:3 dft_energy_ryd=-109.9234255 molecule_idx=3128 crystal_idx=2723 pbc="F F F" O 7.16998060 7.02570994 -8.64452072 H 7.52617808 9.50206173 -7.19705111 C 7.97474785 7.94500761 -8.67883716 N 8.09117893 9.11677530 -7.95294328 H 9.05525771 8.44516087 -10.57400609 H 9.14686468 10.53203533 -9.21428542 C 9.24421964 8.29989121 -9.50362396 C 9.30164953 9.60252652 -8.64846569 H 10.07540020 7.59992262 -9.35597472 H 10.18240097 9.69878708 -7.99817005 17 Lattice="28.6937532 0.0 0.0 0.0 28.6937532 0.0 0.0 0.0 28.6937532" Properties=species:S:1:pos:R:3 dft_energy_ryd=-454.94382736 molecule_idx=3129 crystal_idx=2724 pbc="F F F" O 11.47423917 16.79806531 -12.98789505 O 11.86063924 15.16185801 -11.54515168 N 12.02601199 15.75608312 -12.62704631 C 12.97807770 15.12638955 -13.54425414 N 13.25856669 15.64518707 -14.77165712 C 13.66643353 13.95315129 -13.28544453 H 13.69906896 13.29052821 -12.42974745 C 14.13250218 14.80667246 -15.28195751 N 14.40273612 13.73311834 -14.42236032 O 14.59283950 15.97011329 -17.21196202 N 14.69662317 14.90113926 -16.61779256 H 15.43434336 12.51442203 -15.56110990 N 15.31339616 12.69888033 -14.55054053 O 15.24969091 13.86108940 -17.05965892 N 16.71299216 13.13886049 -14.09878302 O 16.76465323 14.08755254 -13.33404932 O 17.59235839 12.41206170 -14.52576205 17 Lattice="22.00958676 0.0 0.0 0.0 22.00958676 0.0 0.0 0.0 22.00958676" Properties=species:S:1:pos:R:3 dft_energy_ryd=-264.33503192 molecule_idx=3130 crystal_idx=2725 pbc="F F F" O 8.10999386 9.62331532 -9.96240592 O 8.67453423 11.89047801 -10.74035354 O 8.86153488 9.97408333 -12.34129407 S 8.92698668 10.32592387 -10.92968322 H 9.55562980 12.34442431 -11.06665456 C 10.67312552 10.20949181 -10.44673406 H 10.74644454 10.54894175 -9.40332427 H 10.91951693 9.14117785 -10.49679657 N 11.18656394 12.46634860 -11.28267093 H 11.34556366 10.72079986 -12.41425521 C 11.57475108 11.02780412 -11.38403570 H 11.57981015 12.87405767 -10.42857887 H 11.55612216 12.99694333 -12.07407821 C 13.05524594 10.77723417 -11.08023865 H 13.29537873 11.07671244 -10.04844934 H 13.29978372 9.71113905 -11.19113309 H 13.69626649 11.34837692 -11.76656633 24 Lattice="27.66482964 0.0 0.0 0.0 27.66482964 0.0 0.0 0.0 27.66482964" Properties=species:S:1:pos:R:3 dft_energy_ryd=-241.68120536 molecule_idx=3131 crystal_idx=2726 pbc="F F F" H 10.47528363 13.55147523 -15.65260219 O 10.80297389 13.75336095 -14.75629259 H 12.01066996 14.40010715 -12.76689814 C 12.18270073 14.11425418 -14.89994257 H 12.27232571 15.04963007 -15.47984248 O 12.89803839 13.11073040 -15.62878162 C 12.79201841 14.18505884 -13.50601546 H 12.83402405 12.09503544 -12.69673482 C 13.43924157 12.78094796 -13.29812263 H 13.43275387 11.23081937 -14.95354250 H 13.69886419 16.19748579 -13.20611261 C 13.68436280 12.27623985 -14.73816115 C 13.99276680 15.14484998 -13.30753203 H 14.00187292 14.47318793 -11.18536690 C 14.65807786 14.50017437 -12.06748892 H 14.73004956 14.97046235 -15.41599791 C 14.84533209 13.11869579 -12.72549069 C 15.08198598 14.88936330 -14.37972657 O 15.07389640 12.43903017 -15.00191132 H 15.31072194 12.32598836 -12.12949225 C 15.56094094 13.43296610 -14.06567516 H 15.61043439 14.97960274 -11.79605635 H 15.90777568 15.60047321 -14.23445965 H 16.65208022 13.32925232 -14.05694543 33 Lattice="44.063996759999995 0.0 0.0 0.0 44.063996759999995 0.0 0.0 0.0 44.063996759999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-319.95970792 molecule_idx=3132 crystal_idx=2727 pbc="F F F" H 19.14858111 23.17267570 -26.89317592 H 19.78451344 24.82344340 -26.64833753 H 19.66097946 22.39554763 -24.82252328 C 20.05746385 23.79122903 -26.91348575 H 20.67586708 20.10167878 -23.81542464 H 20.47828412 23.80348398 -27.92541881 N 20.65835735 22.57672721 -24.87996798 C 21.12877029 23.30949590 -25.94544761 H 21.23640729 18.33731954 -22.52368704 H 21.08068321 22.40568909 -22.82871768 H 21.57212056 22.59272933 -20.13999469 C 21.67274384 20.58263200 -23.80986633 C 21.51161202 22.10678065 -23.79584239 N 21.58581977 20.16649178 -21.41785574 H 22.22543369 20.26938984 -24.70893493 O 22.32881782 23.58652403 -26.09099163 C 22.02290940 18.91727701 -22.02819401 O 21.72949723 23.58794157 -17.96799713 H 21.83012649 20.27040026 -19.34860371 N 22.46742686 20.16338016 -22.63962765 C 22.54850367 22.10600506 -20.26132385 C 22.38295165 20.58233051 -20.24800134 H 22.48895150 22.59093022 -23.91931269 H 22.98230581 22.40412849 -21.22736444 H 22.80611901 18.33331655 -21.53217676 C 22.92932522 23.30871514 -18.11134237 N 23.40026401 22.57387259 -19.17497256 H 23.57760717 23.80031423 -16.12992560 H 23.37833239 20.09822936 -20.24367568 C 23.99974090 23.78885176 -17.14133616 H 24.39757175 22.39154220 -19.23067222 H 24.27371329 24.82118073 -17.40481632 H 24.90837738 23.16992493 -17.16116396 30 Lattice="42.23830968 0.0 0.0 0.0 42.23830968 0.0 0.0 0.0 42.23830968" Properties=species:S:1:pos:R:3 dft_energy_ryd=-427.6334539 molecule_idx=3133 crystal_idx=2728 pbc="F F F" O 17.96547298 19.70790359 -19.31055879 C 19.14744112 19.67932607 -19.03331491 O 19.63336674 19.94869214 -17.77788552 H 20.09149421 18.48461930 -20.61065449 C 20.32173891 19.34380570 -19.97137677 O 20.49450888 20.52798510 -20.81129874 H 20.37610803 22.88748729 -21.41528080 H 20.55466657 24.86636877 -22.96139667 O 21.01617840 25.93273915 -25.07063555 C 20.80510063 22.77687319 -22.40919493 C 20.90219209 23.87915799 -23.25832750 C 21.11000304 19.93348033 -17.77438317 H 21.21938134 18.33671902 -16.32062230 C 21.15462779 20.29081915 -21.99338949 H 21.22140310 19.97882664 -15.61498110 C 21.25689013 21.51704356 -22.83953817 H 21.42581990 20.98283428 -17.88158743 C 21.45643676 23.70047760 -24.52742805 C 21.49452930 19.12267520 -19.02436925 N 21.54460851 24.87345295 -25.44276978 C 21.58314046 19.36598210 -16.45078439 H 21.55092566 18.05387942 -18.77217932 C 21.82279997 21.36774310 -24.11740527 O 21.59565910 19.19064067 -22.31022055 C 21.92607728 22.46219384 -24.97211784 H 22.16863048 20.38023118 -24.42016251 H 22.35207294 22.37472442 -25.96920022 O 22.13912998 24.71536593 -26.52056697 H 22.45396723 19.42739176 -19.45880171 H 22.68230570 19.35723788 -16.42624492 14 Lattice="23.275644840000002 0.0 0.0 0.0 23.275644840000002 0.0 0.0 0.0 23.275644840000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-275.29113422 molecule_idx=3134 crystal_idx=2729 pbc="F F F" H 9.72562472 11.62151605 -9.14569427 H 10.06667120 12.38847791 -10.69920632 N 10.22024902 11.63817574 -10.02923595 H 10.52054161 11.35130391 -13.14497746 C 11.03167682 10.59405980 -10.32543200 S 11.30673780 9.28014533 -9.34071255 N 11.28337145 11.61429894 -12.51709981 S 11.78506935 13.37250313 -14.44381000 N 11.69245371 10.68994113 -11.55406868 C 12.19339551 12.51752690 -13.07480546 H 12.09574905 9.80676094 -11.87402204 N 13.36466633 12.64012157 -12.40420818 H 13.56485655 12.07684799 -11.58134078 H 14.04337431 13.30275804 -12.75982397 14 Lattice="23.275644840000002 0.0 0.0 0.0 23.275644840000002 0.0 0.0 0.0 23.275644840000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-275.29113422 molecule_idx=3135 crystal_idx=2729 pbc="F F F" H 10.09655618 11.84664454 -12.73083091 H 10.64559234 11.89347478 -8.66927318 N 10.81120715 11.79632872 -9.66392316 H 10.46325812 10.98930494 -10.17588808 S 10.84419053 9.69588086 -14.19123434 N 11.01540101 11.60241963 -12.35519425 C 11.49266872 12.78741391 -10.28839556 C 11.68818805 10.63052312 -13.10228338 N 11.72084408 12.58096176 -11.65232870 S 12.07701037 14.15746472 -9.54449120 H 12.01366646 13.42062930 -12.15682804 N 13.01190119 10.51820590 -12.83490040 H 13.54317190 9.82160073 -13.34290562 H 13.47078134 11.15358447 -12.18596059 31 Lattice="29.7664416 0.0 0.0 0.0 29.7664416 0.0 0.0 0.0 29.7664416" Properties=species:S:1:pos:R:3 dft_energy_ryd=-451.96124995 molecule_idx=3136 crystal_idx=2730 pbc="F F F" O 11.58487440 14.21552401 -14.62127874 H 12.05994656 14.71217900 -12.63645534 H 12.17191274 12.99044602 -13.09140191 H 12.05174872 14.90602150 -15.14747664 C 12.37285949 14.01560469 -13.43930234 O 13.34790019 14.88977701 -17.90776135 H 13.60524172 16.91306586 -16.80858497 H 13.59998338 12.74274981 -15.31689089 H 13.66677146 16.39098905 -13.48015798 C 13.88421990 14.18141100 -13.67470743 N 13.91643499 15.64410005 -15.44293919 N 14.17237400 14.13906891 -17.36678980 O 14.25460811 16.89420261 -16.07507277 C 14.27756740 15.64317780 -14.00371897 C 14.38560159 13.40404057 -14.93361314 H 14.41385710 13.85291886 -12.77023091 C 14.70173199 14.51367106 -15.96546236 O 14.64116665 13.10899297 -17.85922599 H 15.28476359 12.81001687 -14.73889504 C 15.76417936 15.84058115 -13.71423490 H 16.04829784 15.59937684 -12.68854611 C 16.20352360 14.82365033 -16.10549206 H 16.33181176 17.43309350 -15.19424265 H 16.35497109 15.59802211 -16.86863699 C 16.70568368 16.78170061 -14.40827874 H 16.72583529 13.91334341 -16.41643455 C 16.74446793 15.30340709 -14.76442990 H 17.53708635 17.14448841 -13.80563258 N 17.89005141 14.51464310 -14.18648355 O 18.25155146 13.48623575 -14.77797542 O 18.38953109 14.93405467 -13.13020178 31 Lattice="29.7664416 0.0 0.0 0.0 29.7664416 0.0 0.0 0.0 29.7664416" Properties=species:S:1:pos:R:3 dft_energy_ryd=-451.96124995 molecule_idx=3137 crystal_idx=2730 pbc="F F F" O 11.58487440 15.54838274 -14.62127874 H 12.05994656 15.05172775 -12.63645534 H 12.17191274 16.77346073 -13.09140191 H 12.05174872 14.85788525 -15.14747664 C 12.37285949 15.74830206 -13.43930234 O 13.34790019 14.87412974 -17.90776135 H 13.60524172 12.85084089 -16.80858497 H 13.59998338 17.02115694 -15.31689089 H 13.66677146 13.37291770 -13.48015798 C 13.88421990 15.58249575 -13.67470743 N 13.91643499 14.11980670 -15.44293919 N 14.17237400 15.62483784 -17.36678980 O 14.25460811 12.86970414 -16.07507277 C 14.27756740 14.12072895 -14.00371897 C 14.38560159 16.35986618 -14.93361314 H 14.41385710 15.91098789 -12.77023091 C 14.70173199 15.25023569 -15.96546236 O 14.64116665 16.65491378 -17.85922599 H 15.28476359 16.95388988 -14.73889504 C 15.76417936 13.92332560 -13.71423490 H 16.04829784 14.16452991 -12.68854611 C 16.20352360 14.94025642 -16.10549206 H 16.33181176 12.33081325 -15.19424265 H 16.35497109 14.16588464 -16.86863699 C 16.70568368 12.98220614 -14.40827874 H 16.72583529 15.85056334 -16.41643455 C 16.74446793 14.46049966 -14.76442990 H 17.53708635 12.61941834 -13.80563258 N 17.89005141 15.24926365 -14.18648355 O 18.25155146 16.27767100 -14.77797542 O 18.38953109 14.82985208 -13.13020178 28 Lattice="50.01315732 0.0 0.0 0.0 50.01315732 0.0 0.0 0.0 50.01315732" Properties=species:S:1:pos:R:3 dft_energy_ryd=-339.7551904 molecule_idx=3138 crystal_idx=2731 pbc="F F F" H 19.58693129 25.04112329 -30.22390483 H 20.22522339 26.11142597 -27.87932359 C 20.53748815 24.89183648 -29.71560966 C 20.87911616 25.46281534 -28.46102760 C 21.55728925 24.11650274 -30.22850425 H 21.56444992 23.56113120 -31.16248797 H 22.22542334 26.16730902 -26.13675639 C 22.15492024 25.11699526 -28.03794900 C 22.82578182 25.53404916 -26.82093487 S 22.93196303 24.08014003 -29.19573918 H 23.92623287 26.26466982 -24.68798437 N 24.03919960 25.20094678 -26.55485023 C 24.62684438 25.67561405 -25.31300172 H 24.31262460 23.84677833 -24.20473404 H 25.48368563 26.32297377 -25.56648567 C 25.16588595 24.47822436 -24.50612995 N 25.83734659 24.93972143 -23.30023167 H 25.82286074 23.87310798 -25.16250951 C 27.05502691 24.56123514 -23.13085776 S 27.26874683 25.96412427 -20.71697925 H 27.57359110 23.91896414 -23.87171284 C 27.85048625 24.91392544 -21.97199628 C 28.73187067 25.79679193 -19.82729262 H 28.85562017 26.32200277 -18.88436294 C 29.13113582 24.46241252 -21.68411690 C 29.63373868 24.96204101 -20.45555188 H 29.67692272 23.78914206 -22.34362234 H 30.61297521 24.71736701 -20.04872416 30 Lattice="42.91647948 0.0 0.0 0.0 42.91647948 0.0 0.0 0.0 42.91647948" Properties=species:S:1:pos:R:3 dft_energy_ryd=-463.87405063 molecule_idx=3139 crystal_idx=2732 pbc="F F F" H 19.35735333 17.44615334 -23.06632867 O 19.53474084 22.95884332 -20.78751644 H 19.58373644 15.40607065 -21.60967309 C 19.91514063 17.47301763 -22.12997325 S 19.91505272 20.48537301 -23.76609813 H 19.98604573 25.95023880 -21.07474275 C 20.05202363 16.34425195 -21.31296202 C 20.52233473 18.65522316 -21.70827775 C 20.55116765 19.97709125 -22.34649485 C 20.64220815 23.13088314 -21.27185731 C 20.78403530 16.39789370 -20.11241970 H 20.87609524 15.49924323 -19.50292808 C 20.97573342 25.70483177 -21.46083466 C 21.24465477 18.71083784 -20.49819679 N 21.29025530 20.77178928 -21.44199605 C 21.37868659 24.38137113 -21.60251199 C 21.39286795 17.58512493 -19.69032543 N 21.54703886 22.09042515 -21.64735405 H 21.61747448 27.75174767 -21.72683824 C 21.74385270 20.07467582 -20.30015802 C 21.89350315 26.70158034 -21.82723814 H 21.96397901 17.64817529 -18.76381130 S 22.61601264 20.71629050 -19.07251870 C 22.64912788 24.05244028 -22.09989378 C 22.79520463 22.57286266 -22.14545243 C 23.16738332 26.37099248 -22.31733334 C 23.56389062 25.03285143 -22.46380974 O 23.72513041 21.87275825 -22.51491379 H 23.85896813 27.16928477 -22.58620107 H 24.54824294 24.75961832 -22.84328160 13 Lattice="19.30542768 0.0 0.0 0.0 19.30542768 0.0 0.0 0.0 19.30542768" Properties=species:S:1:pos:R:3 dft_energy_ryd=-398.5264552 molecule_idx=3140 crystal_idx=2733 pbc="F F F" O 8.18727971 8.48495508 -10.74736519 H 8.36001562 9.25161775 -7.05739695 H 8.79510229 11.05157456 -9.37307683 O 8.85883269 10.50493425 -12.13034026 O 8.79908695 8.72672871 -7.76085788 S 9.13905134 9.49532019 -11.12583584 C 9.65040357 10.42191785 -9.65030025 S 10.16089138 9.49585418 -8.17443597 O 10.50138799 8.72620976 -11.53950534 O 10.44118424 10.50611325 -7.16996100 H 10.50582786 11.05103853 -9.92795059 H 10.93988648 9.25070313 -12.24306041 O 11.11336914 8.48535209 -8.55223280 13 Lattice="19.30542768 0.0 0.0 0.0 19.30542768 0.0 0.0 0.0 19.30542768" Properties=species:S:1:pos:R:3 dft_energy_ryd=-398.5264552 molecule_idx=3141 crystal_idx=2733 pbc="F F F" O 8.18698767 10.81500473 -10.74812402 H 8.36047033 10.04965369 -7.05729641 H 8.79452895 8.24931829 -9.37240623 O 8.85917257 8.79424357 -12.13039582 O 8.79896882 10.57414706 -7.76085148 S 9.13946543 9.80450264 -11.12592085 C 9.64995324 8.87843897 -9.65005657 S 10.16130547 9.80503663 -8.17452098 O 10.50126986 10.57362811 -11.53949894 O 10.44152412 8.79542257 -7.17001656 H 10.50525452 8.24878226 -9.92727999 H 10.94034119 10.04873907 -12.24295987 O 11.11307710 10.81540174 -8.55299163 22 Lattice="31.79322468 0.0 0.0 0.0 31.79322468 0.0 0.0 0.0 31.79322468" Properties=species:S:1:pos:R:3 dft_energy_ryd=-412.02636385 molecule_idx=3142 crystal_idx=2734 pbc="F F F" O -18.34961899 13.32224906 16.42077322 H -17.90877972 16.12255942 16.76558604 C -18.00727237 14.07143415 17.32156070 O -18.33195554 13.89153977 18.62122602 C -17.17472411 15.36710212 17.09102408 H -17.86680590 14.64995111 19.08944155 H -16.65624613 14.58934170 15.12191555 O -16.56256521 17.24612521 14.38671318 N -16.61135278 15.81307362 18.37502763 H -16.41175119 16.81534789 18.35247695 C -16.17116839 15.12273373 15.95072872 S -15.55059122 16.69165531 15.30298154 H -15.72003211 15.34304777 18.55651870 H -15.30091852 14.55110817 16.30728089 O -15.07529538 17.51030731 16.41426985 H -14.49799049 15.40343903 13.60988107 H -15.39243348 17.96571014 13.13363874 C -14.13988061 16.20401644 14.27534250 O -14.47444344 18.16488299 12.80667507 C -13.57524972 17.35410774 13.41353039 H -13.34486528 15.82999077 14.92992738 O -12.37465885 17.46887586 13.25207946 25 Lattice="27.11837772 0.0 0.0 0.0 27.11837772 0.0 0.0 0.0 27.11837772" Properties=species:S:1:pos:R:3 dft_energy_ryd=-277.67808575 molecule_idx=3143 crystal_idx=2735 pbc="F F F" H 10.20195093 12.47908272 -13.04453247 O 10.51475493 10.46032442 -13.08955898 C 10.92130353 11.62633550 -13.06721343 H 10.95389930 14.09705983 -15.01339757 H 10.98372472 15.83171523 -14.60391392 H 11.09491008 14.41952949 -12.52022018 C 11.56743096 14.90105823 -14.58344800 C 11.99116377 14.55203357 -13.14255014 C 12.32961735 12.01173476 -13.06750502 H 12.44765720 15.03344515 -15.22686274 H 12.54554352 15.39705467 -12.71147813 C 12.84842857 13.31408261 -13.07750122 S 13.55291161 10.79176226 -13.04947316 C 14.27145333 13.30970180 -13.06380262 H 14.59136815 15.38499167 -12.66613532 H 14.65782901 15.04670830 -15.18689950 C 14.78320135 12.00491085 -13.04607517 C 15.13614175 14.54283419 -13.11509058 C 15.54614006 14.90679615 -14.55633105 H 16.03671252 14.39294417 -12.50345238 H 16.13229695 15.83596338 -14.57645520 H 16.15148013 14.10396263 -14.99998744 C 16.18883788 11.60961054 -13.02056518 O 16.58666605 10.44099958 -13.04878918 H 16.91482056 12.45560254 -12.96900567 58 Lattice="44.19306864000001 0.0 0.0 0.0 44.19306864000001 0.0 0.0 0.0 44.19306864000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-715.41486374 molecule_idx=3144 crystal_idx=2736 pbc="F F F" H 17.83878832 24.87565551 -23.34030741 H 18.44087686 20.65742796 -24.47481020 H 18.75791934 19.27085351 -23.39757480 H 18.79908266 26.36702677 -23.04741760 C 18.84918256 25.27863619 -23.15869031 H 18.85247103 22.85168466 -23.79816070 C 19.19226475 20.18549915 -23.82506427 C 19.32859104 22.51427710 -22.87756803 O 19.38913430 24.78564735 -21.92674498 H 19.40565694 24.32738089 -19.14949042 H 19.50026756 25.01802842 -24.01083774 C 19.59483481 21.14189116 -22.73769320 C 19.62413207 23.42109572 -21.85189165 C 20.16789832 22.96152372 -20.63569537 C 20.19958948 20.69717457 -21.54680284 C 20.37778035 23.96259149 -19.51758109 C 20.45968646 21.60192006 -20.50756175 O 20.47236085 19.34563012 -21.46778689 S 20.55551542 19.52661911 -24.87968535 H 20.69903903 21.51705550 -26.30327013 H 20.74900409 19.05385174 -19.40151819 H 20.86179843 21.26188141 -19.55364906 H 20.91603130 24.84149991 -19.89998121 S 21.24328166 23.37673622 -18.02881481 C 21.28028267 18.92339798 -20.35900118 C 21.28619791 21.08678214 -25.47825345 H 21.32631603 21.79871075 -24.64022935 H 21.48774977 17.86166158 -20.53133495 H 21.96462815 24.69587011 -23.85802205 H 22.22460989 19.49336418 -20.33121886 H 22.70148415 26.32757645 -23.65789375 H 22.86291899 22.39053092 -19.54901058 C 22.90304028 23.10245783 -18.71098604 C 22.90895308 25.26584172 -23.83023383 S 22.94595568 20.81250820 -26.16042706 H 23.27320523 19.34774192 -24.28925607 H 23.32743562 22.92735678 -24.63558760 H 23.44023614 25.13539247 -24.78771453 H 23.49019669 22.67217920 -17.88596820 S 23.63372395 24.66262217 -19.30955066 O 23.71687580 24.84361130 -22.72144783 C 23.72955222 22.58732097 -23.68167613 C 23.81145922 20.22664836 -24.67166069 C 23.98964671 23.49206648 -22.64243291 C 24.02134416 21.22771774 -23.55354734 C 24.56511004 20.76814270 -22.33735199 C 24.59440724 23.04734823 -21.45154602 H 24.68896838 19.17120743 -20.17840787 H 24.78358500 19.86186328 -25.03975032 O 24.80011219 19.40359058 -22.26249917 C 24.86065367 21.67496068 -21.31167563 C 24.99697470 24.00374052 -20.36417200 H 25.33677858 21.33755106 -20.39108482 C 25.34005847 18.91060150 -21.03055121 H 25.39015768 17.82221225 -21.14182945 H 25.43132049 24.91838502 -20.79166410 H 25.74836388 23.53180870 -19.71442912 H 26.35045184 19.31358236 -20.84892918 8 Lattice="15.99671052 0.0 0.0 0.0 15.99671052 0.0 0.0 0.0 15.99671052" Properties=species:S:1:pos:R:3 dft_energy_ryd=-191.73117232 molecule_idx=3145 crystal_idx=2737 pbc="F F F" O 6.90517102 8.07029107 -9.39646123 O 7.23909827 6.65988682 -7.09694092 H 7.48813600 6.24578151 -6.24212119 C 7.83569926 8.35356556 -8.66263018 C 8.15980995 7.63281167 -7.33224161 H 8.49267858 9.75713497 -9.74045471 O 8.74209720 9.34241863 -8.88545003 O 9.10204636 7.90284638 -6.60843677 22 Lattice="28.78641612 0.0 0.0 0.0 28.78641612 0.0 0.0 0.0 28.78641612" Properties=species:S:1:pos:R:3 dft_energy_ryd=-161.81485872 molecule_idx=3146 crystal_idx=2737 pbc="F F F" H 11.46146836 16.08910067 -14.00233919 H 12.33388724 16.91901610 -15.33075983 H 11.89655173 14.72429950 -12.08031551 C 12.43747019 16.47527955 -14.33465182 H 13.16619794 15.83835870 -11.56305363 H 12.72073062 17.26366271 -13.61907226 C 12.98501172 14.81944540 -11.93956934 C 13.46660914 15.37853467 -14.36871107 H 13.31444977 14.09515757 -11.18687376 C 13.72590634 14.58871058 -13.22848365 N 14.13245684 15.17375571 -15.52175985 N 14.64786799 13.60656298 -13.25856589 C 15.05442650 14.19161077 -15.55184368 H 15.61413557 12.94197730 -17.21729403 C 15.31371610 13.40179407 -14.41161049 C 15.79532228 13.96088332 -16.84075682 H 16.05959884 11.51666703 -15.16125054 H 16.88378532 14.05604444 -16.70002316 C 16.34285667 12.30504911 -14.44567410 H 15.46589566 14.68515664 -17.59346474 H 16.44642421 11.86133402 -13.44955462 H 17.31885370 12.69122189 -14.77799481 8 Lattice="15.4595196 0.0 0.0 0.0 15.4595196 0.0 0.0 0.0 15.4595196" Properties=species:S:1:pos:R:3 dft_energy_ryd=-110.85422743 molecule_idx=3147 crystal_idx=2738 pbc="F F F" H 6.08248312 8.13260284 -6.95705981 H 6.39684289 6.69377047 -7.98775850 C 6.82853984 7.39133665 -7.25696429 H 7.14566442 6.79691334 -6.38949229 C 8.01724218 8.09050797 -7.86242410 O 8.13965181 9.29666222 -8.02690305 O 8.99621955 7.19322368 -8.23152019 H 9.72080318 7.73242979 -8.61532472 8 Lattice="19.94597136 0.0 0.0 0.0 19.94597136 0.0 0.0 0.0 19.94597136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-114.2665721 molecule_idx=3148 crystal_idx=2738 pbc="F F F" H 8.09571872 10.40259609 -9.29877836 N 8.98977090 10.61673439 -9.73269316 H 9.43259533 11.47267512 -9.41067529 O 9.36211955 8.33789784 -9.83235999 C 9.79181573 9.49307284 -9.92869843 N 11.11867736 9.78243312 -10.24228814 H 11.32131457 10.66220817 -10.70949329 H 11.63457238 8.97896698 -10.59159792 15 Lattice="27.00528768 0.0 0.0 0.0 27.00528768 0.0 0.0 0.0 27.00528768" Properties=species:S:1:pos:R:3 dft_energy_ryd=-251.9734374 molecule_idx=3149 crystal_idx=2739 pbc="F F F" O 11.39607949 11.07003753 -15.79364582 C 12.15631683 11.36112801 -14.86443414 H 12.19688827 13.48202259 -15.26382789 H 12.55161998 10.57108797 -14.17955188 C 12.59011616 12.72572334 -14.58061905 H 12.77776243 15.33646879 -14.80690919 C 13.41240924 13.06540380 -13.54589146 N 13.39965159 15.49011532 -14.02448629 H 13.67646032 16.44157472 -13.81770557 C 13.83262897 14.46229960 -13.24771688 S 14.10870207 11.94545132 -12.39717851 C 14.66002162 14.57917264 -12.16136769 C 14.97952080 13.33522274 -11.50310812 H 15.07324810 15.51127715 -11.78086558 O 15.68457510 13.11901554 -10.52869284 12 Lattice="18.88831224 0.0 0.0 0.0 18.88831224 0.0 0.0 0.0 18.88831224" Properties=species:S:1:pos:R:3 dft_energy_ryd=-223.58383731 molecule_idx=3150 crystal_idx=2740 pbc="F F F" N 8.96116429 9.00655752 -7.94049169 H 8.97209649 11.29193478 -11.04324403 O 9.04012460 11.34402982 -8.30678270 H 8.92150904 7.06812574 -8.63012724 C 9.16811654 10.18324062 -8.68373745 H 9.33124409 9.04868787 -6.98936075 N 9.49081376 7.91378513 -8.70282881 N 9.53570395 9.74953850 -9.96622273 C 9.66419622 8.34923200 -10.03927356 N 9.72539511 10.59701960 -11.06175013 O 9.88418889 7.64434488 -11.01139157 H 10.60672988 11.10478639 -10.92607211 18 Lattice="29.34064728 0.0 0.0 0.0 29.34064728 0.0 0.0 0.0 29.34064728" Properties=species:S:1:pos:R:3 dft_energy_ryd=-208.444477 molecule_idx=3151 crystal_idx=2741 pbc="F F F" H 12.51476800 17.22566651 -14.93492167 H 13.37332826 13.69686155 -12.45520671 H 13.37302764 15.65085583 -13.68148668 H 13.44181930 18.67387405 -15.42138009 C 13.51587007 17.67725885 -14.96886860 H 13.92216413 17.77015112 -13.95186270 C 14.05351175 14.89050655 -14.06743655 C 14.05415259 13.69265187 -13.30979677 S 14.64211163 16.74276170 -16.04471947 H 14.61382498 11.73156433 -12.77508714 C 14.76464897 15.21348742 -15.21194566 C 14.78508613 12.53574581 -13.49298616 C 15.74420220 12.27043256 -14.50275375 C 15.73405928 14.38011656 -15.97330738 C 16.15393303 13.05876277 -15.55212046 H 16.22627733 11.29097137 -14.44068199 O 16.20713285 14.88437189 -17.02530894 H 16.91190898 12.64578635 -16.22195629 18 Lattice="26.81107128 0.0 0.0 0.0 26.81107128 0.0 0.0 0.0 26.81107128" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.61041408 molecule_idx=3152 crystal_idx=2742 pbc="F F F" S 10.14366422 13.65527416 -12.93883644 H 11.55348270 14.98835439 -14.85627993 H 11.42964495 12.09424210 -11.39834460 C 11.77198916 13.63250342 -13.33971011 N 12.26118363 14.43766276 -14.36919734 N 12.38350019 11.92678985 -11.72841000 C 12.78097810 12.82939447 -12.70693126 H 13.06175500 11.71492762 -11.00247199 H 13.37128773 16.16565983 -15.93144351 C 13.58039817 14.50471705 -14.72948139 N 13.90955563 15.31088523 -15.81064032 C 14.10944491 12.94711686 -13.12381222 N 14.51164244 13.79219692 -14.12654059 H 14.91477172 15.44092127 -15.90188199 H 14.92753637 11.04962334 -12.54004954 H 15.24756570 12.35783829 -11.38565943 C 15.17352832 12.12131571 -12.46149394 H 16.14669680 12.30920246 -12.92744122 38 Lattice="41.446943999999995 0.0 0.0 0.0 41.446943999999995 0.0 0.0 0.0 41.446943999999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-412.90030367 molecule_idx=3153 crystal_idx=2743 pbc="F F F" H 17.72561650 21.95812079 -17.19617330 H 18.21950536 20.40765809 -17.92392768 H 18.58182356 24.00756272 -17.82407995 C 18.58299947 21.37356999 -17.55665458 C 19.15371596 23.55996894 -18.63864308 C 19.30869657 22.13945887 -18.62974408 H 19.23164777 21.16680558 -16.69258014 H 19.52465486 25.46178833 -19.58330141 C 19.66659742 24.38044500 -19.62770173 C 20.05520529 21.56377742 -19.66816596 H 20.21137857 16.39485141 -17.84642049 C 20.34415857 23.80500592 -20.73397301 C 20.46332225 20.20155618 -20.05548630 C 20.48965651 22.40420395 -20.73370898 S 20.42146198 18.80484888 -17.61844980 C 20.56625015 18.95933811 -19.37553760 H 20.79363240 16.47732333 -23.56967777 H 20.81071690 25.59333749 -21.89163422 C 20.92954954 17.07999993 -17.38269338 C 20.97547783 20.24511872 -21.39025748 C 20.88203094 24.50510844 -21.84455406 H 20.95557805 16.93740539 -16.29431179 N 20.90464358 17.82568628 -20.02481131 C 21.08161551 21.66213361 -21.79788225 C 21.18792487 18.99194171 -22.02628146 N 21.12502392 17.83126533 -21.34033499 S 21.41790000 18.82112437 -23.77164470 C 21.52767538 23.80043061 -22.84455542 C 21.66762123 22.37897353 -22.85336339 C 21.66320177 17.03268327 -23.93672282 H 21.85407920 21.38792044 -24.77083352 H 21.80175108 16.87161655 -25.01417053 H 21.91982500 16.91277172 -17.82065522 H 21.97443000 24.34912496 -23.67521706 C 22.49059001 21.78771095 -23.96688921 H 22.55557824 16.71795581 -23.38358544 H 23.11769487 20.96325848 -23.61185725 H 23.13801303 22.55939299 -24.40476279 48 Lattice="36.53602092 0.0 0.0 0.0 36.53602092 0.0 0.0 0.0 36.53602092" Properties=species:S:1:pos:R:3 dft_energy_ryd=-322.08671469 molecule_idx=3154 crystal_idx=2744 pbc="F F F" H 14.99035762 16.52972115 -18.80356686 H 15.48458491 18.77904175 -18.57596047 H 15.55159236 17.75903585 -21.61123016 H 15.77822619 21.08705258 -18.31430635 H 15.89495327 15.22023349 -18.02335056 H 15.95035096 20.17144327 -21.40356125 H 15.98206924 15.43992845 -20.64075095 C 16.00210023 16.16734129 -18.57170198 C 16.33547666 18.56738102 -17.92626502 C 16.46204902 18.10665003 -21.11711522 C 16.68640653 19.47334352 -20.99696338 C 16.69560819 17.22365052 -17.72975216 C 16.72499002 15.86566076 -19.94968460 C 16.85590343 21.01451069 -18.10987481 H 17.02033251 22.01072298 -20.05718540 H 17.11214454 21.82299540 -17.41029609 C 17.12272608 19.64941816 -17.49829146 C 17.30642981 17.14679767 -20.48142891 H 17.50658228 15.11340222 -19.79893756 C 17.61454464 21.28708996 -19.47942062 H 17.63499150 14.78328458 -16.74587867 C 17.77166076 19.99289429 -20.22902066 C 17.79153546 16.94863553 -16.88399571 C 18.21015567 19.37527880 -16.64122090 C 18.40544849 15.56773602 -16.73061069 C 18.44433058 18.03723086 -16.28083149 C 18.51345868 17.65343802 -20.03824426 H 18.58791928 21.74825914 -19.27962416 C 18.74281272 19.06231566 -19.91219517 H 18.77562426 21.38550674 -16.01448005 H 18.90310343 15.52384884 -15.75138605 H 19.01421953 14.74144612 -18.69263100 C 19.24206598 20.41568919 -16.24210104 H 19.28146949 17.82691812 -15.61378387 C 19.49583364 15.21337658 -17.82954085 C 19.68843784 17.38048099 -19.12788092 H 19.74121342 20.06626165 -15.32664052 C 19.91782991 18.78970336 -19.00224258 H 20.01648668 21.36662603 -18.07914896 H 20.18945433 14.47691409 -17.39742942 C 20.21691768 16.47030324 -18.23207514 C 20.36524813 20.64270085 -17.33540636 C 20.67899375 19.31853529 -17.97712759 H 21.24714029 21.07439763 -16.83925119 C 21.25211483 16.99385658 -17.40142313 C 21.47321066 18.36080938 -17.27805092 H 21.80382745 16.30517564 -16.75660761 H 22.19173118 18.71762022 -16.53619162 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=3155 crystal_idx=2745 pbc="F F F" H 4.54026004 5.64856782 -4.99322043 O 4.74382514 4.69657757 -4.98889634 H 5.71591482 4.65485462 -5.01788323 32 Lattice="35.81271036 0.0 0.0 0.0 35.81271036 0.0 0.0 0.0 35.81271036" Properties=species:S:1:pos:R:3 dft_energy_ryd=-484.1325991 molecule_idx=3156 crystal_idx=2745 pbc="F F F" H 15.05967351 21.20439187 -19.51665792 O 15.17744835 20.30368061 -19.14514156 O 15.62683550 17.33320612 -21.10713644 H 15.88517388 18.75434079 -17.24984243 H 15.88886514 17.00977722 -18.66284920 C 16.42171855 17.97018425 -20.42783481 C 16.42848097 20.27944273 -18.57283379 H 16.99378934 19.01166672 -21.90447918 C 16.70963220 18.91490483 -17.96341020 C 16.69032484 17.69757336 -18.95771171 O 17.22046664 18.95490149 -20.95097997 H 17.14879771 15.82828211 -17.17832506 H 17.19894188 17.55479095 -15.71872311 O 17.15635850 21.25884000 -18.52343808 H 18.06976562 19.78343181 -16.50082540 C 18.05261425 18.92637319 -17.18261180 C 18.09550455 17.58609738 -16.35197298 C 18.08203987 16.38710898 -17.35630699 C 18.05934649 16.93493334 -18.81317308 H 18.09296861 16.09559788 -19.51702778 O 19.05341277 14.69571721 -15.98534878 O 18.97405735 18.34702495 -14.27899388 C 19.18954927 15.35343979 -17.18601657 C 19.20054162 18.93359398 -18.15781531 C 19.29975088 17.67079360 -15.43352864 C 19.20481212 17.89506409 -19.00369526 H 19.80043280 14.06130153 -15.93643474 H 19.80822168 18.42704385 -13.76774429 H 19.94404730 19.72735894 -18.14794389 H 19.96031793 17.72541315 -19.76671786 O 20.02866220 15.05247985 -18.02008509 O 20.43152971 17.27532524 -15.66847607 40 Lattice="36.607515840000005 0.0 0.0 0.0 36.607515840000005 0.0 0.0 0.0 36.607515840000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-795.98918124 molecule_idx=3157 crystal_idx=2746 pbc="F F F" H 14.56052244 18.04281394 -17.24093032 H 14.65795355 19.47768921 -18.28737957 H 14.69981097 17.84775860 -18.99490250 C 15.03237726 18.45972892 -18.14446259 H 15.35726861 15.99238215 -17.71909605 H 15.89317788 21.10620130 -17.28312896 H 16.16063717 21.09611977 -19.04236479 H 16.15349757 15.92994348 -19.32043562 C 16.31724899 15.90933807 -18.23588388 O 16.41995095 16.79058480 -15.58699080 C 16.52832356 18.44196744 -18.00814803 C 16.64801605 20.95283505 -18.06607708 H 16.77784769 14.95220652 -17.97811617 C 17.21278830 17.08557500 -17.83208864 C 17.25801317 19.57522844 -17.96213542 H 17.40965901 21.73447178 -17.95257286 N 17.43457034 16.93752620 -16.26870484 O 18.16155911 20.08795060 -15.49241672 H 18.30506756 17.05251413 -19.64402369 C 18.57374242 17.09617543 -18.58295994 O 18.52771999 19.55860617 -20.60023210 O 18.59269527 17.00718246 -15.83973082 C 18.74158216 19.53761230 -17.77151178 O 18.86420114 14.74817736 -18.86697657 N 19.09237747 19.77510730 -16.23332810 H 19.17631492 20.45029305 -18.19866917 N 19.37937533 15.76011294 -18.38595038 C 19.50241551 18.28901876 -18.28464074 N 19.72869783 19.30287811 -20.70801734 O 20.28182545 19.69320070 -15.92765586 O 20.44599377 19.47991993 -21.68667894 H 20.20148490 17.96954486 -17.49480767 C 20.42935909 18.67307641 -19.45760233 O 20.46758918 16.71428418 -20.75416123 O 20.47191820 15.80806043 -17.81667148 N 21.21224587 17.44979864 -20.09817857 N 21.44939758 19.73658836 -18.93230811 O 21.26884954 20.89620658 -19.31594321 O 22.27834569 19.32259173 -18.13704138 O 22.41248555 17.34563611 -19.93398289 40 Lattice="36.607515840000005 0.0 0.0 0.0 36.607515840000005 0.0 0.0 0.0 36.607515840000005" Properties=species:S:1:pos:R:3 dft_energy_ryd=-795.98918124 molecule_idx=3158 crystal_idx=2746 pbc="F F F" H 14.56052244 18.56153142 19.36341504 H 14.65795355 17.12665615 18.31696579 H 14.69981097 18.75658676 17.60944286 C 15.03237726 18.14461644 18.45988277 H 15.35726861 20.61196321 18.88524931 H 15.89317788 15.49814406 19.32121640 H 16.16063717 15.50822559 17.56198057 H 16.15349757 20.67440188 17.28390974 C 16.31724899 20.69500729 18.36846148 O 16.41995095 19.81376056 21.01735456 C 16.52832356 18.16237792 18.59619733 C 16.64801605 15.65151031 18.53826828 H 16.77784769 21.65213884 18.62622919 C 17.21278830 19.51877036 18.77225672 C 17.25801317 17.02911692 18.64220994 H 17.40965901 14.86987358 18.65177250 N 17.43457034 19.66681916 20.33564052 O 18.16155911 16.51639476 21.11192864 H 18.30506756 19.55183123 16.96032167 C 18.57374242 19.50816993 18.02138542 O 18.52771999 17.04573919 16.00411326 O 18.59269527 19.59716290 20.76461454 C 18.74158216 17.06673306 18.83283358 O 18.86420114 21.85616800 17.73736879 N 19.09237747 16.82923806 20.37101726 H 19.17631492 16.15405231 18.40567619 N 19.37937533 20.84423242 18.21839498 C 19.50241551 18.31532660 18.31970462 N 19.72869783 17.30146725 15.89632802 O 20.28182545 16.91114466 20.67668950 H 20.20148490 18.63480050 19.10953769 O 20.44599377 17.12442543 14.91766642 C 20.42935909 17.93126895 17.14674303 O 20.46758918 19.89006118 15.85018413 O 20.47191820 20.79628493 18.78767388 N 21.21224587 19.15454672 16.50616679 N 21.44939758 16.86775700 17.67203725 O 21.26884954 15.70813878 17.28840215 O 22.27834569 17.28175363 18.46730398 O 22.41248555 19.25870925 16.67036247 16 Lattice="27.663083280000002 0.0 0.0 0.0 27.663083280000002 0.0 0.0 0.0 27.663083280000002" Properties=species:S:1:pos:R:3 dft_energy_ryd=-318.31545641 molecule_idx=3159 crystal_idx=2747 pbc="F F F" H 12.51906019 16.12559442 -11.16071076 O 12.55035754 16.88858805 -13.74668767 N 12.87067206 15.50222818 -11.88143299 C 12.93122778 15.83513764 -13.24496192 H 13.06337630 12.28042545 -15.70696935 C 13.39640648 14.22368070 -11.63603458 O 13.48385021 13.67397354 -10.54236790 C 13.54188077 14.64550311 -13.92337099 S 13.74816213 14.59708752 -15.64357942 C 13.82434256 13.70094781 -12.97686173 C 14.02354001 12.79897619 -15.82677746 H 14.36454704 12.67933579 -16.86469587 S 14.56215558 12.14110471 -13.12086141 C 15.07850379 12.21528061 -14.87566434 H 15.26840851 11.16499951 -15.13986439 H 16.01995936 12.77358700 -14.95560955 38 Lattice="44.563296959999995 0.0 0.0 0.0 44.563296959999995 0.0 0.0 0.0 44.563296959999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-303.20678603 molecule_idx=3160 crystal_idx=2748 pbc="F F F" H 17.54428315 21.86712278 -17.64349858 H 17.89169960 23.48713282 -19.49221726 C 18.39891906 21.75178638 -18.31137854 C 18.58765868 22.65982524 -19.34799376 H 19.12168356 19.98823968 -17.27287011 C 19.29547752 20.67691731 -18.09971712 C 19.69612029 22.49962129 -20.21037935 H 19.74804465 24.11280173 -21.77409930 C 20.18542318 23.22372817 -21.33698310 H 20.32583786 24.30596068 -24.10059438 C 20.40116041 20.49206236 -18.92849157 C 20.58551103 21.40495442 -19.97287092 H 21.09350441 19.66642194 -18.76254520 H 21.27888995 25.45225132 -23.10968158 C 21.31416858 24.76940012 -23.97082121 C 21.34733251 22.58128722 -21.77014108 H 21.55882757 25.34369869 -24.87036156 N 21.59386750 21.46376090 -20.93114634 N 22.32984973 23.74799112 -23.77609762 C 22.31199336 22.77003512 -22.79486059 C 22.68864402 20.62117506 -21.06946311 H 22.74174850 19.80161368 -20.35673377 H 23.34594494 25.14850912 -26.05080149 C 23.46066005 23.55944055 -24.56459066 C 23.43485930 21.93029684 -22.93660929 C 23.62853161 20.82286030 -22.04252222 C 23.90077595 24.28856340 -25.67532203 C 24.18020392 22.42784458 -24.06347404 H 24.78537132 19.11824264 -21.40826664 C 24.82186772 19.91592125 -22.16229780 H 24.87032740 19.45022274 -23.15853968 C 25.08312996 23.87896001 -26.29440522 C 25.37417110 22.04648267 -24.70611087 H 25.44711367 24.42522474 -27.16503108 H 25.75750690 20.47997179 -22.02351940 C 25.81238840 22.77074376 -25.81401179 H 25.95224352 21.19782513 -24.34367041 H 26.73470393 22.48154742 -26.31832617 12 Lattice="21.22531236 0.0 0.0 0.0 21.22531236 0.0 0.0 0.0 21.22531236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-169.51165155 molecule_idx=3161 crystal_idx=2749 pbc="F F F" H 8.26558865 10.02775855 -9.38058227 N 9.05346238 10.61864528 -9.64644153 H 8.68902596 11.53818602 -9.90642725 H 10.91586111 10.86250486 -8.92418498 H 9.38234739 10.12758306 -11.75907670 H 9.91745537 8.94195429 -10.53877947 C 9.82494081 10.01797385 -10.75746058 C 11.20931282 10.63491089 -10.74944180 N 11.81890833 10.81304289 -11.87081484 O 11.70896350 10.93810925 -9.51876092 O 13.12124440 11.35654703 -11.67822067 H 13.42317064 11.45306534 -12.60009043 17 Lattice="25.48240884 0.0 0.0 0.0 25.48240884 0.0 0.0 0.0 25.48240884" Properties=species:S:1:pos:R:3 dft_energy_ryd=-179.1676911 molecule_idx=3162 crystal_idx=2750 pbc="F F F" H 10.49263982 14.60892687 -11.80327554 H 10.83679312 12.87891306 -12.05431151 N 11.09714225 13.86810168 -12.13288818 O 11.80695749 11.27561938 -12.48536686 H 12.11050107 16.12133981 -13.38556916 C 12.35288296 14.14027632 -12.57033396 H 12.57136518 16.08461473 -11.67060500 C 12.73098887 15.59499556 -12.64365061 H 12.84146538 9.24493508 -13.83515565 C 12.90004748 11.75230856 -12.85995881 C 13.23838240 13.15151016 -12.94063569 H 13.38600250 9.23933578 -12.13240237 C 13.66364008 9.51695200 -13.15865834 H 13.78293412 15.71182711 -12.92481235 O 13.94592723 10.93687144 -13.24310143 H 14.23028071 13.43243841 -13.28173995 H 14.59386141 9.02284615 -13.45934661 20 Lattice="24.185763 0.0 0.0 0.0 24.185763 0.0 0.0 0.0 24.185763" Properties=species:S:1:pos:R:3 dft_energy_ryd=-186.09639732 molecule_idx=3163 crystal_idx=2751 pbc="F F F" H 9.92650587 10.82339915 -13.12597695 O 10.09361683 14.68458041 -11.42575738 H 10.34562050 14.51702256 -13.69891778 H 10.50498678 9.86108408 -10.83339077 C 10.77640416 13.83238167 -11.98909660 O 10.89129683 13.77527245 -13.36195694 C 10.97124031 10.58182373 -12.92536377 C 11.32116663 10.00246285 -11.54379501 H 11.44310815 12.82967542 -10.20693701 H 11.53411845 10.22339373 -13.78850548 C 11.54540479 12.77220496 -11.29118070 C 11.70398365 11.39213695 -11.91931652 H 12.11680245 9.25709675 -11.48946161 C 12.86869910 12.25676689 -11.84680167 C 13.95113034 12.76751509 -12.72764894 H 14.05403678 13.84640250 -12.85024186 H 14.20772623 12.17740079 -13.60905349 C 14.26856533 12.17765137 -11.34255738 H 14.58108114 12.86901976 -10.55877983 H 14.73127844 11.18948169 -11.30203307 26 Lattice="38.94028236 0.0 0.0 0.0 38.94028236 0.0 0.0 0.0 38.94028236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-271.15312139 molecule_idx=3164 crystal_idx=2752 pbc="F F F" H 17.42559320 15.41809253 -17.58727075 H 17.72425602 14.72926336 -16.01078142 H 17.84036320 16.76704186 -18.99022438 N 17.87066856 15.47641573 -16.68024912 H 18.36754055 18.60224390 -20.53184555 C 18.44773912 17.59510018 -18.62119462 C 18.68081522 16.51990506 -16.29388178 C 18.74251558 18.62649133 -19.50912326 C 18.92361518 17.61125597 -17.29472380 O 19.19130782 16.53975964 -15.16003978 H 19.45682924 22.17865711 -23.84546838 C 19.53760705 19.71393714 -19.08653411 H 19.62829947 20.41786955 -23.53763503 C 19.68981480 18.71304972 -16.87495792 N 19.76845375 20.59267359 -21.15286069 N 19.92431228 20.80750948 -19.89706340 H 19.91188864 23.37275754 -20.75382285 C 19.98453276 19.75193533 -17.75174904 H 20.04903317 18.72247511 -15.84643910 C 20.06959057 21.40475002 -23.35798447 N 20.11015554 21.62084416 -21.92071074 H 20.58135431 20.60605260 -17.42982218 C 20.66580670 22.85275161 -21.36323781 H 20.99016277 23.49071950 -22.19322524 H 21.08484144 21.43363275 -23.78705556 H 21.51247655 22.61438867 -20.70167235 12 Lattice="21.23261532 0.0 0.0 0.0 21.23261532 0.0 0.0 0.0 21.23261532" Properties=species:S:1:pos:R:3 dft_energy_ryd=-245.94801883 molecule_idx=3165 crystal_idx=2753 pbc="F F F" S 9.03022697 9.22774628 -11.22033294 H 9.26847763 10.03337754 -9.21989094 N 9.86252295 10.70078391 -8.69798775 H 9.69842091 10.95007013 -7.72904711 C 10.40639653 10.12989077 -11.54680042 H 10.59611815 9.41621871 -13.44516793 C 10.85072153 11.34386921 -9.34016377 N 11.06469777 10.99425273 -10.68899187 N 10.98224159 10.08474152 -12.78775225 H 11.84102658 11.54234241 -11.06390835 S 11.84756436 12.50677802 -8.67303103 H 11.92032500 10.43866865 -12.95566565 19 Lattice="31.316521320000003 0.0 0.0 0.0 31.316521320000003 0.0 0.0 0.0 31.316521320000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-390.39338131 molecule_idx=3166 crystal_idx=2754 pbc="F F F" O 14.13155429 16.96043243 -18.83573415 H 14.49357423 17.94720294 -16.63575188 N 14.65835437 15.91904208 -18.42174622 O 14.76860034 19.22302362 -14.57286568 C 14.95464411 17.05081743 -16.22760681 O 14.83809461 14.88970138 -19.08810074 C 15.12123868 15.90292090 -17.00018337 N 15.25998304 18.21323095 -14.04965843 C 15.40546813 16.99871439 -14.90898806 O 15.64559535 18.12434485 -12.87587811 C 15.71244755 14.74205239 -16.50382759 H 15.82469866 13.87533570 -17.15033934 C 15.99702971 15.86188532 -14.36507243 C 16.15181211 14.72571417 -15.17235217 H 16.34133645 15.85158288 -13.33274897 C 16.79264529 13.52061355 -14.55834721 O 17.19176545 13.46622756 -13.40209835 O 16.88232060 12.47147664 -15.43555025 H 17.31044051 11.73728427 -14.94475374 15 Lattice="19.7605926 0.0 0.0 0.0 19.7605926 0.0 0.0 0.0 19.7605926" Properties=species:S:1:pos:R:3 dft_energy_ryd=-198.91547814 molecule_idx=3167 crystal_idx=2755 pbc="F F F" H 8.23688745 8.68241046 -10.75111829 H 8.35185192 11.52822806 -9.65067018 S 8.91821008 10.74544013 -11.92978392 H 8.80612610 8.59866076 -8.34521583 C 9.19174287 9.15042820 -11.03199698 C 9.27574007 11.29218990 -10.19942434 H 9.63354148 10.04356031 -7.65006156 C 9.65585716 9.28624337 -8.44882573 C 9.85398277 9.90302298 -9.85061017 H 9.82656362 8.42481172 -11.55596314 H 9.98313803 12.12804314 -10.12326280 S 11.31438161 8.46632454 -8.54841654 C 11.39692602 9.78000354 -9.85055711 H 11.86292422 9.47736211 -10.79703838 H 11.88402498 10.68516912 -9.45895347 17 Lattice="26.57340756 0.0 0.0 0.0 26.57340756 0.0 0.0 0.0 26.57340756" Properties=species:S:1:pos:R:3 dft_energy_ryd=-182.51016293 molecule_idx=3168 crystal_idx=2756 pbc="F F F" H 11.37281464 10.77829987 -12.25681959 H 12.20036933 11.04869232 -14.75791035 H 12.06511206 12.81599665 -14.92892499 C 12.68058762 12.00221178 -14.50869961 C 12.44087012 11.01913167 -12.12425817 H 12.63132181 11.26393060 -11.07279379 C 12.83815141 12.16354561 -13.01318952 H 13.00404156 10.10886938 -12.38837569 N 13.29783885 13.23341709 -12.44392535 H 13.65915381 12.02890572 -15.01989626 N 13.65997088 14.27031324 -13.25763347 H 13.72992925 14.13064198 -14.26861990 O 14.45654160 15.60248780 -11.51183788 C 14.24949180 15.42032222 -12.70892796 N 14.61821108 16.33659205 -13.70296908 H 14.06377191 16.37745232 -14.55498117 H 14.87628012 17.24364759 -13.32469507 20 Lattice="33.50518668 0.0 0.0 0.0 33.50518668 0.0 0.0 0.0 33.50518668" Properties=species:S:1:pos:R:3 dft_energy_ryd=-436.57989841 molecule_idx=3169 crystal_idx=2757 pbc="F F F" O 13.59456837 19.19294530 -18.49712000 O 13.98563256 20.97342827 -16.79606285 S 14.52316490 20.09951721 -17.82919924 O 15.36486585 18.87260370 -16.62535112 H 15.46900912 17.52888345 -14.85213889 O 15.66234602 20.57425813 -18.60442285 H 16.04404091 15.70637390 -13.44940543 N 16.14247924 16.83520975 -15.18788346 N 16.21923630 18.05761488 -17.27775690 C 16.49164213 15.75715861 -14.44394995 C 16.59942460 17.06642527 -16.52552522 N 17.31146816 14.78505332 -14.81692175 C 17.49844854 16.03986131 -16.93747067 C 17.78586286 14.98021828 -16.08730126 H 18.14375548 16.44554587 -18.91806681 N 18.17775171 15.82092946 -18.11314495 N 18.63642504 14.14451173 -16.79415071 C 18.87335572 14.65752381 -18.02854036 H 19.01100794 13.26812710 -16.43864062 H 19.48876275 14.21705887 -18.80019518 78 Lattice="46.43163756 0.0 0.0 0.0 46.43163756 0.0 0.0 0.0 46.43163756" Properties=species:S:1:pos:R:3 dft_energy_ryd=-1086.73478747 molecule_idx=3170 crystal_idx=2758 pbc="F F F" H 16.62108161 22.64092302 28.52552750 H 16.58649240 27.49948056 27.45528199 O 17.04620186 24.42929638 26.83383103 H 17.18518659 23.91602031 29.64951705 C 17.48399187 23.02274673 29.08562790 C 17.59673988 27.85297119 27.69993405 H 17.63259324 19.67516362 26.36034933 H 17.73803170 27.93202841 28.78218757 H 17.77993781 28.81325372 27.20134096 H 17.89698970 22.26271068 29.75646423 O 18.00766259 27.39520160 25.09796709 C 18.18938064 24.04787803 27.05892453 O 18.56767177 23.36176447 28.17645597 C 18.60827349 26.69489461 25.90360995 O 18.56780848 26.86345758 27.25600135 C 18.63682008 19.97469994 26.67468645 H 18.71664050 20.02661569 27.76840996 O 18.84293269 21.29837306 26.09924028 C 19.34973945 24.26297375 26.13390514 H 19.39694168 19.27885183 26.29609376 C 19.51494949 25.55771304 25.52686853 C 20.04519494 21.85956064 26.42117741 C 20.19671272 23.22192026 25.80159550 C 20.49511878 25.76659378 24.57817305 C 20.67502424 27.11603589 23.93551571 H 20.60381970 30.07976173 25.07580058 O 20.63033023 27.31280757 22.72811478 O 20.95615575 28.06414376 24.87672390 O 20.90803945 21.29899740 27.08507884 H 20.76515757 29.52126284 23.36334091 C 21.24535584 23.40465796 24.83180355 C 21.14676525 29.42443835 24.38612318 C 21.38453845 24.70311188 24.18827369 H 22.03179729 21.39726441 24.96342891 C 22.11347466 22.36767196 24.47681749 H 22.22145056 29.64703231 24.41444643 C 22.39126174 24.88753564 23.23610896 H 22.49410601 25.84658369 22.73170513 C 23.12668817 22.55172048 23.51598100 C 23.27006799 23.84504418 22.88203242 H 23.90101607 20.54917997 23.66413833 C 24.00446992 21.50868176 23.16069054 H 24.17322570 16.74708180 21.98324280 C 24.28325516 24.02941895 21.92120019 H 24.36506812 24.99993644 21.43487044 C 25.01077671 21.69319191 22.20814273 C 25.24766376 16.97094539 22.01141607 C 25.15079498 22.99216888 21.56553311 H 25.62934667 16.87409672 23.03423010 O 25.48795111 25.09909722 19.31259837 O 25.43672936 18.33146433 21.52097330 O 25.76565833 19.08399382 23.66871982 H 25.79111994 16.31608753 21.32172453 C 25.71932329 19.28003825 22.46136550 C 25.89891705 20.62905249 21.81721097 C 26.19819212 23.17401812 20.59417126 C 26.35082489 24.53641847 19.97484696 C 26.87765667 20.83707724 20.86683531 H 27.00628198 27.11512072 20.09531777 C 27.04301343 22.13181838 20.25991183 O 27.55508354 25.09453076 20.29454244 H 27.68541510 26.36396251 18.62393403 C 27.76465963 26.41691441 19.71760303 O 27.82427399 19.53113920 19.13698185 C 27.78396641 19.69973445 20.48943259 O 27.82648085 23.03448987 18.21814849 C 28.20315987 22.34645979 19.33488730 O 28.38479501 18.99951887 21.29492501 H 28.50035918 24.13610008 16.64132735 H 28.61426801 17.58215686 19.19145214 H 28.65557545 18.46344388 17.61060284 H 28.76950047 26.71414708 20.03231651 C 28.79645208 18.54268569 18.69287648 C 28.91213103 23.37527906 17.31199263 H 29.21303151 22.48298225 16.74771619 O 29.34596619 21.96363570 19.56008058 H 29.80629163 18.89710318 18.93797087 H 29.77339724 23.75688432 17.87482305 10 Lattice="18.34609392 0.0 0.0 0.0 18.34609392 0.0 0.0 0.0 18.34609392" Properties=species:S:1:pos:R:3 dft_energy_ryd=-170.48620906 molecule_idx=3171 crystal_idx=2759 pbc="F F F" O 7.10997378 7.18667025 -7.87081854 N 8.24966995 8.99062158 -8.33862067 N 7.99144366 7.66567704 -8.58430995 H 9.16150430 11.24325035 -8.27268728 C 9.23064583 9.41792297 -9.15843830 H 9.53718959 7.69410098 -10.15668825 N 9.61816308 10.70879431 -9.00342746 N 9.83218913 8.66766239 -10.11290481 H 10.36160506 11.12441060 -9.55097230 H 10.61430061 9.00757452 -10.65781750 44 Lattice="52.36788564 0.0 0.0 0.0 52.36788564 0.0 0.0 0.0 52.36788564" Properties=species:S:1:pos:R:3 dft_energy_ryd=-345.76647065 molecule_idx=3172 crystal_idx=2760 pbc="F F F" H 22.06994996 24.00033278 29.96087536 H 22.08700218 21.66037414 28.76215804 H 22.54505973 23.16696637 31.47029497 H 22.55663349 20.94222704 30.32649810 C 22.92441578 23.64817172 30.55399427 C 22.94211531 21.40096267 29.40243490 H 23.52288012 24.51769279 30.86092214 H 23.56004037 20.65660620 28.87982497 C 23.77387714 22.64289784 29.76407841 H 23.97862857 26.76115621 27.18162301 S 24.28079182 23.34660120 28.12046302 H 24.65750440 21.77773594 31.54104256 H 24.65830804 25.47977421 29.21852852 H 24.75113267 27.91479439 25.11851645 C 24.94469951 26.50394661 26.74358375 C 24.99614497 22.22273220 30.59082300 C 25.27833669 24.81342583 28.60229894 C 25.37707903 27.15070437 25.58303514 H 25.59869908 21.47990196 30.05085780 H 25.63300746 23.08445154 30.83556702 C 25.74064696 25.52250270 27.35472564 H 26.14305104 24.47743038 29.19172231 H 26.20914602 27.87444681 23.16030056 C 26.61148749 26.82945886 24.99734336 H 26.71891593 29.26751131 21.51640951 H 26.75314943 30.87212866 22.30113268 C 26.97518794 25.20142379 26.76920758 C 27.07390681 27.53838356 23.74967858 C 27.35565843 30.12930005 21.76116636 C 27.40750033 25.84812128 25.60865919 H 27.60099789 24.43717073 27.23358916 H 27.69386145 26.87204906 23.13340908 H 27.69442153 30.57426022 20.81097460 S 28.07125705 29.00536758 24.23152973 H 28.37345098 25.59081981 25.17043221 C 28.57796150 29.70921776 22.58791860 H 28.79192879 31.69547566 23.47209780 H 28.82889871 27.83416103 21.49099513 C 29.40978731 30.95115466 22.94938662 C 29.42727589 28.70372368 21.79787787 H 29.79534426 31.40982307 22.02534521 H 29.80678097 29.18494280 20.88163498 H 30.26488930 30.69167114 23.58970094 H 30.28182983 28.35164172 22.39098432 25 Lattice="32.1203232 0.0 0.0 0.0 32.1203232 0.0 0.0 0.0 32.1203232" Properties=species:S:1:pos:R:3 dft_energy_ryd=-286.76421322 molecule_idx=3173 crystal_idx=2761 pbc="F F F" H 12.69662589 18.29039392 -17.09150144 H 13.03675805 16.78809967 -16.19829378 C 13.48708186 17.70709511 -16.59820865 H 13.89422598 18.30322215 -15.77166337 H 14.21566069 16.77291126 -18.43383790 C 14.59041385 17.37854597 -17.60202060 H 15.04549383 18.29618327 -17.99294271 N 15.07020734 14.54832828 -18.08266873 N 15.19265684 13.19548766 -17.80591112 C 15.66530809 15.21245223 -17.10065746 N 15.68620633 16.59937347 -16.96682558 C 15.83371314 13.07525615 -16.66123110 H 16.10108612 12.15485549 -16.15385767 N 16.17555047 14.31613692 -16.16041853 N 16.68415141 14.51327083 -14.88214983 O 16.70045262 18.51610000 -16.19891382 C 16.72287678 17.29180736 -16.35490514 C 17.47090673 15.53493882 -14.74083270 H 17.57836554 15.13335911 -12.63242121 H 17.70418480 16.86754754 -13.08731951 C 17.89350520 16.42217205 -15.88470563 C 17.98096468 15.83892916 -13.36798060 H 18.22868836 15.78520132 -16.72071986 H 18.69833898 17.09892997 -15.58228089 H 19.08169716 15.79452305 -13.36285290 26 Lattice="35.66495772 0.0 0.0 0.0 35.66495772 0.0 0.0 0.0 35.66495772" Properties=species:S:1:pos:R:3 dft_energy_ryd=-384.28893228 molecule_idx=3174 crystal_idx=2762 pbc="F F F" H 13.98698010 15.79567337 -16.08840228 H 14.05418002 16.12463488 -17.84717297 H 14.38665709 17.44062600 -16.67003866 C 14.50466360 16.37205963 -16.87421082 H 15.54953998 14.25871101 -17.91178395 N 15.92678190 16.04073564 -16.89883875 C 16.27886382 14.65310361 -17.19134895 H 16.26398582 14.02401994 -16.28561823 N 16.48310709 18.16308671 -16.08825785 C 16.87013506 16.90291501 -16.42834387 H 17.28611680 14.61242244 -17.62119970 S 17.60685659 19.29418974 -15.80859177 N 18.11689205 16.40478357 -16.21629234 H 18.15377638 21.04795777 -19.14348938 N 18.30349471 19.89063870 -17.14594319 H 18.85786429 20.54445009 -20.71917679 C 19.07314906 20.76061197 -19.66196924 C 19.25521053 19.16583488 -17.79312746 S 19.34611331 17.41682773 -15.90474222 N 19.62830189 19.56314693 -19.04139650 H 19.78959143 21.59847632 -19.61168987 N 19.94696920 18.14286780 -17.21989998 H 20.50237467 18.79350543 -20.77952219 C 20.76778874 18.96032846 -19.72492836 H 21.01706855 18.00878805 -19.24595252 H 21.64836296 19.62442984 -19.68288777 12 Lattice="21.43175328 0.0 0.0 0.0 21.43175328 0.0 0.0 0.0 21.43175328" Properties=species:S:1:pos:R:3 dft_energy_ryd=-196.75083716 molecule_idx=3175 crystal_idx=2763 pbc="F F F" H 8.90074912 9.14424594 -8.85642665 H 9.15699230 9.53776476 -10.58919158 N 9.41923980 9.59399493 -9.60046182 O 9.91273338 10.31944749 -12.16579137 C 10.47866738 10.36200564 -9.24180189 O 10.88733735 10.54741390 -8.08864117 C 10.86885545 10.95313045 -11.68313150 N 11.16505457 10.99313741 -10.32044780 H 11.56146968 11.69024215 -13.46420904 N 11.72908649 11.68519485 -12.46585954 H 11.95001946 11.54768540 -9.98801518 H 12.52774953 12.18369171 -12.09397704 17 Lattice="24.762114720000003 0.0 0.0 0.0 24.762114720000003 0.0 0.0 0.0 24.762114720000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-233.07478735 molecule_idx=3176 crystal_idx=2763 pbc="F F F" H 10.92613561 13.11979712 -13.20901287 H 11.30682906 12.06229551 -10.94070540 O 11.58475093 13.66853391 -15.76761179 H 11.73254442 11.72733391 -13.93316173 C 11.91214500 12.73769918 -13.52657220 H 12.18435149 10.71149615 -11.66502579 C 12.31129426 11.73147265 -11.26069393 O 12.73925537 10.75159530 -9.05508223 C 12.41382858 13.62026173 -14.66155700 H 11.90910789 10.33172451 -9.35779046 C 12.86603816 12.67127365 -12.33379870 H 13.01862192 13.67344061 -11.91415653 C 13.18681528 11.63993528 -10.01702121 O 13.44765634 14.25890292 -14.65505621 H 10.80248391 13.10062343 -15.61702687 H 13.85553251 12.32964425 -12.66516797 O 14.20866373 12.27002423 -9.82661348 33 Lattice="41.57892648 0.0 0.0 0.0 41.57892648 0.0 0.0 0.0 41.57892648" Properties=species:S:1:pos:R:3 dft_energy_ryd=-293.55032596 molecule_idx=3177 crystal_idx=2764 pbc="F F F" H 15.18834931 23.26675256 -19.71173878 H 15.71142823 22.16114720 -21.01011051 C 16.06163010 22.88030904 -20.25696262 H 16.58840549 21.34314750 -18.78886844 H 16.54756271 23.71995151 -20.77364336 C 17.02582015 22.22137604 -19.28589966 H 17.37084669 22.91029356 -18.50142431 O 18.17919611 21.77927469 -20.06776808 O 19.14947467 21.13981204 -18.10968805 C 19.21632210 21.25390280 -19.33372427 H 19.63725459 22.08398905 -21.81030373 C 20.37534960 20.88310165 -20.20738871 C 20.43606849 21.42644682 -21.47083131 H 20.61422669 19.62515625 -17.79013495 H 20.70722372 22.43906094 -23.92088042 C 21.44622524 20.01162537 -19.74581201 C 21.44211934 19.41230712 -18.45855896 C 21.51549519 21.17271320 -22.36609320 C 21.53110881 21.77623241 -23.64957886 H 22.45131692 18.15309638 -17.04296933 C 22.47899838 18.59346286 -18.03986367 C 22.54464942 19.72812703 -20.63019632 C 22.56372294 21.52963760 -24.53674758 C 22.58015322 20.30887981 -21.96569454 H 22.57248072 21.99924146 -25.52071368 C 23.56550918 18.33570854 -18.89499690 C 23.61525662 20.06556810 -22.90241464 C 23.60887682 20.66055378 -24.15638358 C 23.58561141 18.88733310 -20.16523949 H 24.42169735 20.45180188 -24.85338396 H 24.43714433 19.39811200 -22.65002914 H 24.39167861 17.70633401 -18.56266111 H 24.43220749 18.66895427 -20.81270622 35 Lattice="33.43586148 0.0 0.0 0.0 33.43586148 0.0 0.0 0.0 33.43586148" Properties=species:S:1:pos:R:3 dft_energy_ryd=-433.68386534 molecule_idx=3178 crystal_idx=2765 pbc="F F F" H 14.01557766 15.63996091 -14.23250687 H 14.09340431 14.45840813 -15.60614160 H 14.55555952 15.97141275 -19.60858134 C 14.65237649 15.15850230 -14.98133277 H 14.83253097 17.73545740 -19.91802953 H 15.03342807 20.10192676 -15.69241512 N 15.19986554 16.22006193 -15.84652202 C 15.24607242 16.81117216 -19.50395928 C 15.37149940 15.92412672 -17.21243497 S 15.37666712 14.37180843 -17.78674106 H 15.46745260 14.62973046 -14.46824238 N 15.48993080 17.03686584 -18.06688734 S 15.55210210 17.62483103 -13.61788410 C 15.63020417 17.39573338 -15.25951852 C 15.93847280 18.27808597 -17.65165976 C 16.10079444 19.84546076 -15.67236431 S 16.20304902 19.51417467 -18.72744088 H 16.18967266 16.57723108 -20.01610710 C 16.32115933 18.40507572 -16.17617369 H 16.46396204 19.92625539 -14.64289556 H 16.64314981 20.53908052 -16.32236834 C 17.88601576 18.12614100 -16.07476557 H 18.13847919 18.31822551 -15.02231490 H 18.21113965 15.94611850 -14.48340899 C 18.32764582 16.74826132 -16.48379040 H 18.35316462 18.89331399 -16.70886600 C 18.42482163 15.72048241 -15.52998932 H 18.54958826 17.25515805 -18.56962623 C 18.61716496 16.45679576 -17.82731343 C 18.78489314 14.42630976 -15.91375716 H 18.86164106 13.63808117 -15.16394382 C 18.97366033 15.16281611 -18.21400503 C 19.05266057 14.14252885 -17.25795745 H 19.19130322 14.94631868 -19.26005948 H 19.32853241 13.13172822 -17.55763744 17 Lattice="26.50323564 0.0 0.0 0.0 26.50323564 0.0 0.0 0.0 26.50323564" Properties=species:S:1:pos:R:3 dft_energy_ryd=-336.28404037 molecule_idx=3179 crystal_idx=2766 pbc="F F F" S 10.28063066 12.35903363 -10.92789308 H 11.74892157 11.83086159 -13.40264038 C 11.69212297 12.84799942 -11.59530491 N 12.28434947 12.40567543 -12.75763434 H 12.27987675 14.79812952 -14.22348766 O 12.51331257 13.81183983 -11.04239497 N 13.07539589 14.16630717 -14.26335598 S 13.11482937 14.29240967 -16.97224503 C 13.40074621 13.24311395 -13.18155880 C 13.51863460 13.72769174 -15.49097179 H 14.00121121 14.96350047 -11.94175851 C 13.73065355 13.90765721 -11.83137979 H 14.55556251 11.41848368 -13.62822793 O 14.39693784 12.68348031 -15.27603383 C 14.57295128 12.49257963 -13.84569736 H 14.53225709 13.36121773 -11.30996366 H 15.53979357 12.92820611 -13.54763914 18 Lattice="25.82935236 0.0 0.0 0.0 25.82935236 0.0 0.0 0.0 25.82935236" Properties=species:S:1:pos:R:3 dft_energy_ryd=-244.404245 molecule_idx=3180 crystal_idx=2767 pbc="F F F" H 11.69213906 15.57848792 -14.53015509 C 12.08380546 14.66859975 -14.06665172 H 12.20534766 15.52882268 -12.08451206 N 12.22514322 13.62205581 -14.88154172 C 12.38581235 14.64909580 -12.70086856 H 12.47096659 11.60201492 -16.17326823 C 12.70034214 12.46253902 -14.35289450 H 12.79456530 14.41743333 -10.19798192 N 12.78513011 11.42992642 -15.22417285 H 12.85316125 12.62656985 -10.13407711 C 12.92246164 13.49673835 -12.12057479 H 13.02077864 10.50626045 -14.86738706 C 13.10460152 12.37808874 -12.97348639 C 13.23464850 13.51836077 -10.64792867 O 13.54689352 10.08381118 -13.11486893 N 13.71195447 11.15357151 -12.46946625 H 14.31989473 13.52371732 -10.48024650 O 14.38666313 11.19821550 -11.42422699 16 Lattice="27.62884404 0.0 0.0 0.0 27.62884404 0.0 0.0 0.0 27.62884404" Properties=species:S:1:pos:R:3 dft_energy_ryd=-248.84138745 molecule_idx=3181 crystal_idx=2768 pbc="F F F" H 12.26810570 14.10587566 -11.14689902 H 12.99046717 11.46691748 -10.72899738 N 12.80161319 13.85040554 -11.97080398 N 12.92673261 11.43966147 -11.74376544 H 13.40749712 10.64198157 -12.15294106 C 13.19413425 12.62062419 -12.40552343 N 13.15218407 14.82133218 -12.88433128 H 13.62471920 16.71500716 -14.90058316 C 13.73492075 14.07830733 -13.82195975 N 13.80075478 12.72992202 -13.59207709 C 14.18559905 15.95193293 -15.42920148 N 14.27613871 14.64494628 -14.98353831 N 14.85523093 16.09801676 -16.55570175 C 15.05569572 14.01041917 -15.93400927 N 15.41170740 14.85978715 -16.87714350 H 15.30774816 12.95811187 -15.86577309 39 Lattice="35.88473448 0.0 0.0 0.0 35.88473448 0.0 0.0 0.0 35.88473448" Properties=species:S:1:pos:R:3 dft_energy_ryd=-320.96376023 molecule_idx=3182 crystal_idx=2769 pbc="F F F" H 13.88046247 17.60049874 -16.37516359 O 14.34274390 17.93789126 -17.17315352 H 15.07065989 16.69768279 -19.35806914 H 15.21702377 20.12777604 -18.42067883 C 15.23029928 18.88895644 -16.71802295 O 15.33944819 19.15907063 -15.52863406 H 15.62676567 15.49321874 -17.50440143 C 15.96936196 19.55341256 -17.85338985 C 16.12319650 16.40294308 -19.45346840 H 16.22751616 15.79457372 -20.36285497 C 16.48518762 15.47258729 -18.18893228 H 16.60081391 14.44275533 -18.55621871 H 16.68776578 16.95294210 -15.86529149 C 16.90247325 18.76715626 -18.79036313 C 17.01526018 17.61417670 -19.56951987 H 17.14206680 21.48816004 -17.65755208 C 17.23114014 20.40991490 -17.45936987 H 17.52888586 20.24907390 -16.41412693 C 17.63646474 16.82914304 -16.38638140 C 17.72672403 15.92682748 -17.45895711 C 17.99523529 19.58670172 -18.48378140 C 18.24027131 17.53978730 -20.27177511 H 18.39028104 16.71107064 -20.96717996 H 18.56489326 18.45568553 -15.32335289 C 18.70489028 17.67259364 -16.07087099 C 19.00421455 15.68605548 -17.98742309 H 19.12775437 14.93087965 -18.76619848 C 19.28622978 19.32204583 -18.93620944 C 19.33443261 18.36093924 -19.96928941 C 19.89864150 17.61912835 -16.80968266 C 20.07749271 16.51792219 -17.66195478 H 20.29659975 18.14249494 -20.43784958 H 20.46565819 20.77947023 -17.85314392 C 20.53084637 19.73456320 -18.18803345 H 20.68655922 19.44148650 -15.99679503 C 20.81288782 18.81931999 -16.89373146 H 21.02582489 16.39767402 -18.18972064 H 21.39830999 19.65809511 -18.85832010 H 21.86670879 18.50731692 -16.93212965 18 Lattice="26.38310724 0.0 0.0 0.0 26.38310724 0.0 0.0 0.0 26.38310724" Properties=species:S:1:pos:R:3 dft_energy_ryd=-334.87892108 molecule_idx=3183 crystal_idx=2770 pbc="F F F" O 11.24783753 14.51998900 -11.74357495 H 11.62925309 13.96867905 -13.83552016 O 11.87931929 9.42769006 -12.88309743 O 12.29467282 11.55885614 -13.38828331 N 12.52690987 10.12854817 -13.62916387 N 12.47226139 14.68743251 -11.61829690 H 12.75548575 12.20472190 -15.33125151 C 12.71480292 13.84524784 -13.91599908 O 13.04993456 15.19585185 -10.64063695 C 13.05493123 12.40459960 -14.29144906 O 13.31123503 9.83774433 -14.52037605 H 13.08726750 14.50300610 -14.71908802 N 13.30226041 14.25653780 -12.64717866 H 14.12865222 12.19195147 -14.18175545 H 14.84317507 15.68314957 -12.35922049 C 14.71528732 14.60381171 -12.52947662 H 15.18250241 14.06631196 -11.69438867 H 15.20174719 14.31340663 -13.46877849 19 Lattice="33.37368048 0.0 0.0 0.0 33.37368048 0.0 0.0 0.0 33.37368048" Properties=species:S:1:pos:R:3 dft_energy_ryd=-252.47105107 molecule_idx=3184 crystal_idx=2771 pbc="F F F" H 12.52348430 16.06634224 -15.52084672 H 13.13378485 15.54602897 -13.90339136 H 13.28535368 14.45538319 -15.33785523 C 13.29417766 15.49544940 -14.98483191 O 14.39424364 15.51562348 -17.41903970 O 14.60274565 16.09041134 -15.20028609 C 15.04491834 16.02315559 -16.49703772 C 16.36941242 16.60169106 -16.66187437 H 16.45108381 16.17204220 -18.73255728 N 16.93947995 16.57006900 -17.93613500 H 17.08003858 17.34507349 -14.69698836 C 17.26519017 17.19190830 -15.75255919 C 18.18946017 17.12287924 -17.86150388 C 18.39025072 17.50428487 -16.53062526 C 19.37312642 17.46068363 -18.58730117 O 19.64006175 18.06685357 -16.37397584 H 19.60469963 17.32270663 -19.63822006 C 20.20516618 18.02008095 -17.64672026 H 21.20871597 18.42472686 -17.71364446 28 Lattice="31.40447436 0.0 0.0 0.0 31.40447436 0.0 0.0 0.0 31.40447436" Properties=species:S:1:pos:R:3 dft_energy_ryd=-155.42745408 molecule_idx=3185 crystal_idx=2772 pbc="F F F" H 13.62433615 17.79491427 -12.60006621 H 13.75069795 15.55686356 -13.73948982 H 14.08970571 18.52424519 -14.15366020 H 14.29449573 17.11745575 -16.17433206 C 14.33966915 17.73523890 -13.43022343 H 14.32969568 14.18171778 -15.91061338 C 14.46963364 16.32024141 -14.06642132 C 14.82149887 16.36731801 -15.56381943 H 14.90923831 12.90258153 -18.06241374 H 14.88307039 15.88050440 -18.27119497 C 15.02327143 14.98243479 -16.20786908 C 15.38441553 15.08038484 -17.70810338 H 15.45918116 13.79077385 -19.50755056 C 15.56236876 13.71335727 -18.41713097 C 15.83386857 17.68287776 -12.97910321 H 15.93705508 17.60545874 -11.88868503 C 16.01182242 16.31585359 -13.68813572 C 16.37296534 16.41380405 -15.18836944 H 16.51316819 15.51573188 -13.12504551 H 16.48700026 18.49365495 -13.33381788 C 16.57473789 15.02892222 -15.83241985 C 16.92660354 15.07599616 -17.32981653 H 17.06654127 17.21452197 -15.48562621 C 17.05656968 13.66099994 -17.96601550 H 17.10174146 14.27878362 -15.22190598 H 17.30653449 12.87199310 -17.24257762 H 17.64554074 15.83937502 -17.65674890 H 17.77190100 13.60132395 -18.79617225 27 Lattice="32.08555476 0.0 0.0 0.0 32.08555476 0.0 0.0 0.0 32.08555476" Properties=species:S:1:pos:R:3 dft_energy_ryd=-275.69323991 molecule_idx=3186 crystal_idx=2773 pbc="F F F" H 12.06233348 16.42152923 -15.63299697 C 12.89881980 16.32414357 -16.32156118 O 12.92254003 15.12615853 -17.03211850 C 13.89325237 17.17606643 -16.60724900 H 13.97223601 14.66605986 -18.74506007 H 14.04350562 18.15160178 -16.15583694 C 14.16153933 15.13741229 -17.77326586 C 14.80600203 16.53647975 -17.61694535 H 15.05351165 17.13181611 -18.50541122 O 15.24202634 14.49961581 -17.05297457 H 15.53367105 14.48339050 -14.64396417 C 16.02403687 15.75856504 -17.03067066 C 16.17208467 15.35727688 -14.52044541 H 16.37309958 15.13807808 -12.38109291 C 16.52751788 16.10609337 -15.64816746 C 16.64468514 15.72992105 -13.25615442 O 17.05414441 15.75219572 -18.00198606 C 17.35235937 17.23273947 -15.50334237 C 17.46005788 16.85764196 -13.11223174 H 17.68318001 13.77714554 -17.67350453 H 17.63602546 17.80051561 -16.39054667 H 17.82291566 17.15047258 -12.12648601 C 17.81357499 17.60984561 -14.24041976 C 18.10087965 14.79511113 -17.71272520 H 18.45030465 18.48931097 -14.13738854 H 18.59618158 15.03382543 -16.75779042 H 18.81752913 14.87500224 -18.53767868 45 Lattice="45.0658782 0.0 0.0 0.0 45.0658782 0.0 0.0 0.0 45.0658782" Properties=species:S:1:pos:R:3 dft_energy_ryd=-442.85486443 molecule_idx=3187 crystal_idx=2774 pbc="F F F" H 17.57265742 21.30379767 23.30842946 H 18.29401260 19.21738037 21.63600511 C 18.56616969 20.95246458 23.04495088 C 18.93665403 19.88782132 22.19447344 N 19.64262335 21.56159367 23.57660585 C 20.32384230 19.87301539 22.23755322 H 20.33501287 23.17163530 25.28772771 N 20.70713036 20.88544608 23.07176978 H 20.71108419 23.59863250 22.75204550 H 20.75628816 24.11042633 19.82802913 H 21.05677700 19.22870965 21.76363717 C 21.15646817 23.87237792 25.40576463 H 21.32658723 24.51788734 27.52029644 H 21.40875397 21.92977596 20.86653895 C 21.67690068 24.55851357 26.49487736 C 21.77407784 23.79167206 22.94574438 C 21.82259094 24.26114298 19.69651922 N 21.90759883 24.24019820 24.32306065 C 22.07375137 21.28615971 23.39081822 H 22.13310182 21.50274140 24.46534274 H 22.11242399 24.62202492 22.31489773 H 22.16151976 26.10789147 18.51281010 C 22.44063990 22.23791014 21.08213670 C 22.58986944 22.51751076 22.60071644 C 22.54964548 25.24846808 19.04749500 H 22.72201449 20.42368611 23.19630743 C 22.74619395 25.31763706 25.96644693 N 22.72862506 23.38374198 20.22512647 N 22.88903821 25.12617704 24.64307338 H 23.11560076 21.41973107 20.79439548 H 23.41532510 26.00412842 26.47709259 C 23.89921575 24.88132719 19.24039439 N 24.00996817 23.74986547 19.96050527 C 24.07550827 22.75147145 22.98889201 H 24.14288473 22.94657235 24.06513176 H 24.44837864 23.63141593 22.45325020 H 24.79629081 25.37879494 18.88357563 N 24.95614835 21.62985514 22.68182656 N 25.07008846 20.59007774 23.55338766 H 25.69130241 22.19298291 20.76229270 C 25.69729381 21.44375542 21.54758984 C 25.90666679 19.73061644 22.94252781 H 26.17231698 18.80221616 23.44031445 C 26.32910973 20.21519414 21.68426608 H 27.00231024 19.74601793 20.97581989 24 Lattice="24.80852556 0.0 0.0 0.0 24.80852556 0.0 0.0 0.0 24.80852556" Properties=species:S:1:pos:R:3 dft_energy_ryd=-137.17152776 molecule_idx=3188 crystal_idx=2775 pbc="F F F" H 9.95633483 11.76174848 -13.03371964 H 10.31028812 13.96194548 -12.50006028 C 10.97338542 12.05474903 -13.33500909 H 11.02676880 11.91446935 -14.42516441 H 11.02786436 10.99010885 -10.72307836 C 11.21580059 13.54419909 -12.96590667 H 11.34496348 13.20170607 -10.18967868 H 11.40077206 14.14013010 -13.87190729 H 11.60899424 10.06929984 -12.84181455 C 11.97035048 11.09400855 -12.65826691 C 11.98915993 11.33421340 -11.13487775 C 12.21320256 12.83238979 -10.75770730 H 12.36165300 14.79128984 -11.65388562 C 12.39212718 13.74224656 -11.98965790 H 12.77763945 10.71726837 -10.68260012 H 13.09376528 12.92452052 -10.10676530 H 13.29485026 11.38574170 -14.35949383 C 13.39324682 11.17781052 -13.26928094 H 13.70346785 13.90516601 -13.71512199 C 13.77264371 13.53888580 -12.66547891 H 13.88676040 10.20007649 -13.16096838 N 14.24021301 12.15277543 -12.57585060 H 14.52158650 14.15837604 -12.14905095 H 15.20123222 12.08394514 -12.91172498 14 Lattice="29.520522359999998 0.0 0.0 0.0 29.520522359999998 0.0 0.0 0.0 29.520522359999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-338.13223156 molecule_idx=3189 crystal_idx=2776 pbc="F F F" S 11.50531855 10.78311577 -14.79002361 C 12.55702811 12.04381358 -14.87407921 S 12.91746153 12.89895760 -16.37844927 S 13.44694384 12.68524629 -13.49453909 C 14.02568500 14.04771048 -15.69783198 C 14.28698485 13.96167189 -14.33538814 S 14.88863843 15.36392096 -16.41035542 C 15.18741500 14.96411202 -13.87046619 H 15.51108683 15.06738691 -12.83630162 C 15.59814641 15.80751599 -14.88021246 H 16.03918641 17.77636085 -14.14100934 C 16.49569086 17.00830771 -14.78361394 H 16.67929020 17.46108624 -15.76690718 H 17.46917546 16.73884512 -14.34887409 20 Lattice="32.862684959999996 0.0 0.0 0.0 32.862684959999996 0.0 0.0 0.0 32.862684959999996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-363.95883709 molecule_idx=3190 crystal_idx=2777 pbc="F F F" H 12.91244519 17.19034922 -17.13913465 C 13.97833096 17.13015759 -16.92548062 H 14.08599225 14.98842710 -16.90945189 N 14.25163054 19.59234022 -16.83416151 C 14.62818553 15.92721773 -16.79844636 C 14.73663609 18.32798802 -16.76515823 S 15.52820202 20.57211641 -16.57719657 C 16.03239946 15.84897453 -16.51982840 N 16.11319841 13.36817260 -16.41884180 C 16.15775911 18.27236798 -16.49651847 C 16.70029126 14.58660245 -16.35769241 N 16.73145656 19.49188966 -16.36757803 C 16.83418538 17.01013452 -16.37814899 S 17.30200894 12.28813098 -16.13844307 C 18.11922422 14.53009363 -16.07974245 C 18.24315280 16.93046813 -16.12551448 N 18.58873494 13.26659549 -15.93090672 H 18.79297278 17.86820509 -16.04975426 C 18.88856804 15.72719301 -15.98083521 H 19.95863152 15.66658164 -15.79117188 21 Lattice="33.0024996 0.0 0.0 0.0 33.0024996 0.0 0.0 0.0 33.0024996" Properties=species:S:1:pos:R:3 dft_energy_ryd=-310.77748221 molecule_idx=3191 crystal_idx=2778 pbc="F F F" S 14.00675523 16.06030734 -19.10432481 H 13.87277046 13.12451721 -18.16804489 C 15.15512212 15.83175082 -17.93278991 H 15.34909726 17.84452750 -17.59599121 H 15.03675745 13.43413762 -19.49358215 N 15.68926777 16.93017209 -17.27590664 C 14.93450830 13.14739638 -18.44018072 H 15.39950777 12.16943302 -18.25803268 S 15.83895159 14.30758753 -17.38500198 H 15.72678589 19.55487119 -15.90915667 N 16.60919352 16.80579569 -16.30308924 H 16.79624769 19.39396962 -17.32465686 C 16.74902157 19.29301464 -16.22843408 C 17.10848542 17.90163389 -15.79150652 H 17.53221532 15.71076452 -14.11362435 H 17.44402354 20.00496637 -15.77045790 C 18.10053206 17.72075317 -14.68590322 C 18.43906735 16.31711826 -14.23069234 H 18.99956648 16.37836570 -13.29116151 O 18.62304337 18.71867256 -14.17007132 H 19.05530959 15.81647458 -14.99362068 18 Lattice="23.98350276 0.0 0.0 0.0 23.98350276 0.0 0.0 0.0 23.98350276" Properties=species:S:1:pos:R:3 dft_energy_ryd=-220.80764831 molecule_idx=3192 crystal_idx=2779 pbc="F F F" H 9.99370259 11.22859014 -12.48518684 O 10.74453589 12.94598818 -13.40390053 H 10.64073595 11.07400598 -10.15299104 C 10.95493693 11.61939874 -12.85411042 O 11.07360079 15.08881434 -12.63277043 C 11.19274032 13.88852428 -12.47140779 H 11.33317308 10.96594901 -13.65435373 C 11.65699449 10.87363758 -10.51680075 H 11.72393260 9.81923649 -10.82260479 N 11.72496839 13.20619480 -11.38871596 C 11.97214364 11.79455382 -11.69676575 H 12.36522777 11.03563535 -9.69210538 H 12.38120612 13.72968729 -10.81497340 C 13.41910194 11.55509875 -12.18248472 H 13.51788641 10.48797356 -12.46036457 H 13.18211963 12.33704072 -13.98257592 O 13.82523745 12.41549883 -13.25233836 H 14.12112350 11.75753953 -11.35891704 30 Lattice="41.5588698 0.0 0.0 0.0 41.5588698 0.0 0.0 0.0 41.5588698" Properties=species:S:1:pos:R:3 dft_energy_ryd=-512.54653008 molecule_idx=3193 crystal_idx=2780 pbc="F F F" H 16.05458965 18.55966546 21.99471125 H 16.45034956 19.72949681 23.29013581 H 16.55736145 17.95630402 23.60816351 C 16.70468087 18.75310435 22.86381591 H 17.97984094 16.83409917 21.60918738 N 18.10911200 18.75070721 22.45329500 S 18.14476200 21.43726213 22.41804959 H 18.77886833 16.89583224 23.20994894 C 18.66494772 17.41481189 22.24492751 C 18.79790903 19.91090048 22.26179781 H 19.63739774 17.45878200 21.74256222 H 20.36224905 21.88300909 20.89730989 S 20.62481613 22.13261272 18.60316400 S 20.51711441 19.65509016 21.81589606 C 21.05777433 21.37137366 21.59471793 O 21.16458920 23.49320869 22.65562713 C 21.20510165 22.14651977 22.90622273 H 21.31051365 23.92977049 23.52176368 O 21.39108263 21.66581015 24.01299169 C 22.19570444 21.91234658 19.09246923 H 22.43548856 23.43415151 16.84495057 H 22.45829453 21.72557743 16.36796562 S 22.66860311 21.33587372 20.75151262 C 23.02843762 22.50964390 16.88701925 N 23.26763666 22.12675553 18.28373379 H 23.99742155 22.65737048 16.39524080 C 24.66678818 21.94143635 18.67696994 H 24.76655289 21.91373848 19.76797472 H 25.07367260 21.00703883 18.25849935 H 25.25776697 22.78713399 18.29880357 51 Lattice="55.71936216 0.0 0.0 0.0 55.71936216 0.0 0.0 0.0 55.71936216" Properties=species:S:1:pos:R:3 dft_energy_ryd=-395.94090345 molecule_idx=3194 crystal_idx=2781 pbc="F F F" H 20.73001646 23.26512522 27.06732126 H 20.98917870 24.90304837 27.71281813 C 21.43682747 23.90204613 27.61799568 H 21.54470106 23.49030466 28.63295431 H 22.66556128 24.37417984 25.89264992 C 22.79727903 23.98261005 26.91525113 H 23.22438580 22.97157659 26.80654419 H 23.35194344 25.88318083 27.78558979 C 23.78986073 24.87688828 27.66742069 H 23.92581419 24.47976910 28.68729281 H 24.34243034 32.31112790 30.26018196 O 24.43596355 30.01833125 30.31294596 H 24.97075736 25.28406010 25.91060658 C 25.14692027 25.00555346 26.96264877 O 25.27655932 32.13032073 30.02513000 C 25.39363269 30.74307033 30.04421433 H 25.53076373 27.01596065 27.65348323 H 25.65074532 24.02325917 26.94296345 H 25.68786664 25.41576502 29.65069463 C 26.06946565 26.05683910 27.59775068 O 26.43088292 27.96567937 29.86348384 C 26.54223003 25.67406064 29.00730391 C 26.75476780 30.34336370 29.70689020 H 26.95073284 26.22127665 26.96152627 C 27.19122565 29.06237969 29.64415652 H 27.19922740 24.79008748 28.97175672 C 27.30331545 26.78282381 29.70475917 H 27.47213415 31.12936454 29.48069081 H 27.61848411 26.50424141 30.72958553 O 28.41035922 27.22978346 28.94047404 C 28.60450601 28.61743318 29.30877519 H 28.62926217 29.31192520 27.28514898 H 29.23082738 28.66736964 30.22402780 C 29.26827951 29.38496082 28.17813721 H 29.28871386 30.44669723 28.47155966 H 30.68364184 27.89720966 27.48161387 C 30.69572148 28.93006917 27.86221819 H 30.81012634 29.84729450 25.89999986 H 31.28682197 30.90343383 27.23087595 H 31.28950274 28.91719316 28.79257528 C 31.36607091 29.86891279 26.85273450 C 32.84378783 29.55320972 26.60463432 H 32.94384643 28.56809597 26.11800469 H 33.13882301 30.62117674 24.73961185 H 33.32254417 31.61407953 26.18629207 H 33.35788943 29.47055712 27.57817775 C 33.55144244 30.62193706 25.76199295 C 35.07024330 30.42193469 25.71966622 H 35.32941472 29.44881997 25.27625283 H 35.48653608 30.44556162 26.73849064 H 35.56832724 31.20641254 25.13248739 32 Lattice="35.59552668 0.0 0.0 0.0 35.59552668 0.0 0.0 0.0 35.59552668" Properties=species:S:1:pos:R:3 dft_energy_ryd=-329.04037877 molecule_idx=3195 crystal_idx=2782 pbc="F F F" H 14.64657524 19.74223801 -19.69265239 H 14.71823079 21.19627341 -20.76539138 C 15.30104570 20.42121376 -20.25610180 H 15.77863063 14.45733078 -18.58187290 H 15.88356482 19.83758707 -20.98195210 H 15.97217684 16.92570362 -18.80981872 H 16.07881738 15.19481175 -17.00437575 O 16.17814046 21.14970828 -19.36425870 C 16.53568998 14.98127719 -17.98235875 C 16.87013868 16.31790572 -18.65162293 N 16.94448182 19.07641821 -18.65153757 C 16.99958443 20.41339834 -18.57559340 H 17.32564952 16.14829478 -19.64447038 H 17.65461567 13.44578261 -16.92257393 C 17.79393520 14.10238155 -17.79393178 N 17.79392784 17.08209050 -17.79392688 C 17.79392833 18.44382778 -17.79392884 N 17.79392209 21.16151156 -17.79392653 H 17.93325187 13.44578735 -18.66529473 H 18.26221568 16.14829774 -15.94338554 C 18.58826293 20.41339892 -17.01226177 N 18.64337637 19.07642093 -16.93632539 C 18.71772590 16.31790983 -16.93623420 C 19.05217860 14.98128124 -17.60550050 O 19.40970850 21.14971103 -16.22359812 H 19.50905172 15.19481846 -18.58348366 H 19.61568858 16.92571073 -16.77804823 H 19.70429095 19.83758963 -14.60590568 H 19.80923895 14.45733526 -17.00598554 C 20.28680841 20.42121744 -15.33175726 H 20.86962514 21.19627942 -14.82247051 H 20.94127767 19.74224394 -15.89521092 20 Lattice="33.75496908 0.0 0.0 0.0 33.75496908 0.0 0.0 0.0 33.75496908" Properties=species:S:1:pos:R:3 dft_energy_ryd=-398.38264193 molecule_idx=3196 crystal_idx=2783 pbc="F F F" N 14.18173985 16.70706062 -12.50526057 C 14.80081026 17.08669151 -13.42333931 C 15.55132302 17.60820233 -14.53538328 H 15.55667079 14.40243781 -16.19423551 S 15.75438819 19.38424712 -14.35660865 N 15.91950512 16.76570589 -15.44644139 H 16.23707070 13.71866755 -17.72006230 C 16.44439185 14.32089442 -16.82926489 C 16.60460286 16.85557180 -16.60820116 N 16.82765617 15.65517387 -17.27655719 C 17.24384806 17.83889536 -17.42788786 H 17.26143169 13.86075943 -16.25560814 S 17.31219968 19.56896003 -17.23643810 N 17.53368095 15.80534985 -18.40368278 S 17.60862259 19.73087127 -15.19872759 C 17.80223456 17.12790738 -18.51168585 H 17.90745410 17.90859135 -20.51492725 C 18.57253970 17.66695528 -19.67191822 H 19.10189680 18.58755367 -19.38855685 H 19.29887305 16.92044341 -20.01615310 17 Lattice="25.654028399999998 0.0 0.0 0.0 25.654028399999998 0.0 0.0 0.0 25.654028399999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-152.24633917 molecule_idx=3197 crystal_idx=2784 pbc="F F F" H 10.01534676 13.72656320 -12.02797127 H 10.59949001 13.50747144 -10.35983189 C 10.89307929 13.82545162 -11.36712776 H 11.16293189 14.89311720 -11.33416568 H 11.51186289 14.45545356 -14.05190852 C 12.03628387 12.99576353 -11.85208062 N 12.54749178 11.97915448 -11.13067873 N 12.48685813 14.15605021 -14.04300059 H 12.77761727 13.90193402 -14.98683494 C 12.72095647 13.14172634 -13.08844170 N 13.54888131 11.49333314 -11.90118836 C 13.70316852 12.15684048 -13.09713144 H 14.09904488 10.71291824 -11.56316809 H 14.47238798 12.17829590 -15.09522866 C 14.76429658 11.82837388 -14.09395871 H 14.93633978 10.74353062 -14.16173828 H 15.72678392 12.30684339 -13.84836613 35 Lattice="41.17398264 0.0 0.0 0.0 41.17398264 0.0 0.0 0.0 41.17398264" Properties=species:S:1:pos:R:3 dft_energy_ryd=-315.84114116 molecule_idx=3198 crystal_idx=2785 pbc="F F F" H 16.95889610 17.29993085 19.83991926 H 17.81662142 16.78232033 22.07168366 C 18.02791771 17.50202548 19.98774137 N 18.26543613 18.96036826 20.17519995 C 18.58601120 16.81593887 21.27376944 H 18.57186383 17.14456510 19.09455626 H 18.84367018 21.52900044 20.71698187 H 18.97792324 15.80530016 21.10159868 C 19.15707937 18.99486933 21.11231963 H 19.37795751 18.03049454 23.72211687 N 19.64523534 17.77590628 21.61849696 N 19.71132947 20.03879921 21.82410764 C 19.78206247 21.37326815 21.27845302 H 19.86099635 22.11347646 22.08629573 H 20.04530687 21.02321989 18.55115428 C 20.17967487 18.04719311 22.95653305 C 20.70660609 19.48751289 22.75926892 H 20.72940822 20.06603948 23.69169195 N 20.94364357 21.57559099 20.41032689 H 20.97143685 17.34271398 23.24350161 C 21.00121443 20.90791203 19.09121746 H 21.21075139 19.83628881 19.20179455 C 21.46441103 22.85144744 20.26148579 N 21.63344526 23.82072016 21.10201951 H 21.71615325 19.48523493 22.31271938 H 21.64664738 25.62167339 19.95504186 N 21.93854805 23.01540706 18.94887659 H 22.07126970 21.65667584 17.30162769 C 22.14761244 21.67710544 18.39659517 C 22.35444628 24.84569865 20.29598181 C 22.93818807 24.08451626 19.06332233 H 22.99518005 24.69963827 18.15544004 H 23.13266644 21.27138460 18.70339055 H 23.13255459 25.33772568 20.89409683 H 23.93975400 23.66195686 19.28259262 25 Lattice="38.20569984 0.0 0.0 0.0 38.20569984 0.0 0.0 0.0 38.20569984" Properties=species:S:1:pos:R:3 dft_energy_ryd=-406.03436059 molecule_idx=3199 crystal_idx=2786 pbc="F F F" O 15.00587126 17.18356494 -19.74676344 S 16.37341247 16.77099798 -19.97504892 O 16.67687745 15.47274433 -20.53667268 N 17.16803801 17.98058961 -20.91010845 N 17.25955300 16.96863746 -18.50965975 C 18.06160130 18.50520646 -20.12759301 C 18.11321091 17.92068388 -18.73594788 H 18.17230701 19.84406688 -22.47536992 H 18.38590767 17.21305712 -16.13888641 C 18.91876107 20.18515758 -21.75819023 C 18.97276469 19.57786622 -20.49233936 C 19.06609312 18.44605979 -17.77074531 C 19.09528780 17.98214863 -16.44440378 C 19.81865668 21.20101739 -22.05067470 H 19.80518957 21.71237966 -23.01277637 C 19.93432985 20.03011782 -19.54911177 C 19.97693455 19.46134773 -18.16825853 C 20.02602423 18.52392993 -15.56755700 H 20.07883119 18.20673467 -14.52611077 C 20.75912634 21.55553860 -21.06834560 N 20.82290598 20.99903183 -19.84965733 N 20.89299801 19.96698218 -17.31709248 C 20.90940000 19.49901615 -16.05976253 H 21.50248482 22.33082242 -21.27150148 H 21.67208736 19.93095505 -15.40607656 22 Lattice="28.526526 0.0 0.0 0.0 28.526526 0.0 0.0 0.0 28.526526" Properties=species:S:1:pos:R:3 dft_energy_ryd=-331.1831192 molecule_idx=3200 crystal_idx=2787 pbc="F F F" O 12.28906335 14.11818955 -15.65967666 H 12.87106479 16.68121828 -12.81526208 O 12.59995590 12.25660106 -13.95986352 H 12.66882931 16.33244247 -14.55476941 N 12.87395487 14.65423571 -13.28149099 H 13.10573505 14.92949803 -11.23144476 S 12.95145601 13.54567206 -14.50521836 C 13.20496308 16.04625367 -13.64552397 H 13.13095361 13.21991482 -11.75109766 C 13.46732273 14.23160348 -11.99769807 H 13.80664144 15.09733826 -16.82183325 H 14.28853860 16.18659204 -13.79444322 H 14.57055231 14.26657488 -12.02711090 N 14.60093674 13.42236495 -14.94655049 N 14.77706171 15.25687245 -16.55442039 H 15.20019397 11.80703155 -13.61472946 C 15.34523479 14.24235267 -15.80705741 H 15.38530870 15.55661360 -17.31266357 C 15.53456497 12.57203075 -14.30311421 N 16.63230120 13.95032456 -15.75498004 C 16.74759275 12.91837115 -14.82356539 H 17.71279037 12.47292029 -14.60250236 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=3201 crystal_idx=2788 pbc="F F F" H 4.54658341 5.47735949 -5.44555639 O 5.06100131 5.20511205 -4.66530326 H 5.39241528 4.31752847 -4.88914037 10 Lattice="21.06226584 0.0 0.0 0.0 21.06226584 0.0 0.0 0.0 21.06226584" Properties=species:S:1:pos:R:3 dft_energy_ryd=-194.2102435 molecule_idx=3202 crystal_idx=2788 pbc="F F F" H 7.99526751 9.79295154 -11.38712674 N 8.91968573 10.12145506 -11.12495822 H 9.36752771 11.68156210 -12.54748921 N 9.56188166 9.54652854 -10.06997685 C 9.67933161 11.09494129 -11.68873266 C 10.71082667 10.23729159 -10.06506501 N 10.83593225 11.20057894 -11.03701898 N 11.68456058 9.94075549 -9.10528805 N 12.74803899 10.58237337 -9.16742221 N 13.77668260 11.08129738 -9.08665739 36 Lattice="34.5930102 0.0 0.0 0.0 34.5930102 0.0 0.0 0.0 34.5930102" Properties=species:S:1:pos:R:3 dft_energy_ryd=-226.09356152 molecule_idx=3203 crystal_idx=2789 pbc="F F F" H 13.52680321 15.13368601 -16.26641134 H 13.61516049 15.13697929 -18.58622474 H 13.63549742 17.58602784 -17.42097459 C 14.44034600 16.84388596 -17.39102710 C 14.47765141 15.68434240 -16.32322539 C 14.55871917 15.68690003 -18.45529163 H 14.86149277 15.92710284 -15.32299140 H 15.01736034 15.93217074 -19.42262988 H 15.20500003 20.30932085 -17.36739113 C 15.48347880 15.04310729 -17.35361156 H 15.73012799 13.97599973 -17.34720718 C 15.88572424 17.31449530 -17.33877709 C 16.25076251 19.98550918 -17.32892432 C 16.56908352 18.49871808 -17.31652859 C 16.60764447 16.06500570 -17.31306393 H 17.21483618 20.01271528 -15.23983536 H 17.24776587 21.59529727 -16.13226531 C 17.25105212 20.49908718 -16.22443636 C 17.33007727 20.49908538 -18.35672067 H 17.33338126 21.59529506 -18.44889376 H 17.36629458 20.01271301 -19.34132206 C 17.97351302 16.06499568 -17.26807678 C 18.01208860 18.49868161 -17.26462474 C 18.33037512 19.98552024 -17.25223101 C 18.69541330 17.31453664 -17.24237122 H 18.85105062 13.97600060 -17.23394301 C 19.09768593 15.04311239 -17.22753119 H 19.37614137 20.30932567 -17.21376292 H 19.56382238 15.93217277 -15.15851692 H 19.71963688 15.92710877 -19.25815410 C 20.02245920 15.68690947 -16.12586466 C 20.10349626 15.68434992 -18.25792684 C 20.14081377 16.84389022 -17.19012955 H 20.94566088 17.58603623 -17.16018504 H 20.96601723 15.13699102 -15.99494367 H 21.05434625 15.13370502 -18.31476585 19 Lattice="24.3177984 0.0 0.0 0.0 24.3177984 0.0 0.0 0.0 24.3177984" Properties=species:S:1:pos:R:3 dft_energy_ryd=-232.01574741 molecule_idx=3204 crystal_idx=2790 pbc="F F F" H 10.16491896 10.69157100 -11.78382590 H 10.59879558 12.80976417 -10.59069037 O 10.84141721 12.07593330 -13.16180466 H 11.21985303 10.92687594 -9.35215591 C 11.07872914 11.26501266 -12.00770159 C 11.48530211 12.19761589 -10.83829433 O 11.95299500 11.47649765 -9.68329354 H 12.10117110 12.68368191 -14.67606390 C 12.19040850 12.28893313 -13.65674318 N 12.23294352 14.30852880 -12.07844283 O 12.12939484 10.34563078 -12.36023432 H 12.47445912 10.25230980 -14.42751146 C 12.62277555 13.11743585 -11.27229494 C 12.76020097 10.86765207 -13.55954928 H 12.88338197 15.07678970 -11.88067275 C 12.97343422 13.19984003 -12.72211329 H 13.41693359 13.21906413 -10.52953964 H 13.85070431 10.84716927 -13.41886184 H 14.02138415 13.34889676 -12.99940922 19 Lattice="23.959265400000003 0.0 0.0 0.0 23.959265400000003 0.0 0.0 0.0 23.959265400000003" Properties=species:S:1:pos:R:3 dft_energy_ryd=-255.66591386 molecule_idx=3205 crystal_idx=2791 pbc="F F F" O 9.20080920 13.03632928 -11.36953001 O 9.48388834 10.84464351 -11.78843044 C 10.00613415 11.93140296 -11.64886959 O 10.08955240 14.22514536 -11.18261701 H 11.16946906 12.06373626 -13.93952436 C 11.40945739 13.81259898 -11.36541989 C 11.44862256 12.35589096 -11.74598123 H 11.86541813 10.59194659 -10.54241136 C 11.98859571 12.18213751 -13.21876412 O 12.30249294 14.62298455 -11.22696008 H 12.35024078 10.03801939 -13.18253327 C 12.40577894 11.49860294 -10.84996017 H 12.55480282 13.08803248 -13.47836040 H 12.70807758 12.04793275 -9.94963658 C 12.93147099 10.97086935 -13.14215606 C 13.58742277 11.12843666 -11.76454965 H 13.65199924 10.96217840 -13.97050126 H 14.10301797 10.22238962 -11.42070833 H 14.31717326 11.95114673 -11.78751041 27 Lattice="35.6609358 0.0 0.0 0.0 35.6609358 0.0 0.0 0.0 35.6609358" Properties=species:S:1:pos:R:3 dft_energy_ryd=-341.18447684 molecule_idx=3206 crystal_idx=2792 pbc="F F F" H 13.36352401 15.94606635 -16.87185980 S 14.23524332 17.78063722 -18.85223830 C 14.45184681 16.09295391 -16.66887095 O 14.52681337 19.68461969 -21.25127855 O 15.00753316 15.50283424 -15.73492161 C 15.13958152 17.00674870 -17.57421964 C 15.56030666 19.47218741 -20.61020838 C 15.64550125 18.60892265 -19.43921160 H 16.52822595 19.94473046 -20.90468926 C 16.48218451 17.37947580 -17.60616644 C 16.76978117 18.29877217 -18.67569976 H 17.35683799 15.70441028 -15.28289226 C 17.72443671 17.09578118 -16.88840277 C 18.09656757 16.30273575 -15.81287449 C 18.20048513 18.61326727 -18.64664985 H 18.72652058 19.98782305 -20.24002827 C 18.72585580 17.86179798 -17.55526857 C 19.06997988 19.39679932 -19.39090694 C 19.46641994 16.29101975 -15.42454498 H 19.76001395 15.66404363 -14.58204419 C 20.08497339 17.86375820 -17.18572773 C 20.43903287 17.03976016 -16.07694365 C 20.44620495 19.41608256 -19.03415352 C 20.95163336 18.67932812 -17.96833444 H 21.12709164 20.02918598 -19.62448141 H 21.47810983 16.99662156 -15.74502570 H 22.01654704 18.72088901 -17.73360942 21 Lattice="33.76618812 0.0 0.0 0.0 33.76618812 0.0 0.0 0.0 33.76618812" Properties=species:S:1:pos:R:3 dft_energy_ryd=-252.65622873 molecule_idx=3207 crystal_idx=2793 pbc="F F F" H 13.81362236 18.39241071 -17.54512161 C 14.80287308 18.77371723 -17.24726873 H 14.86104389 18.73315873 -16.15339602 H 14.85696202 19.82178298 -17.57389019 C 15.90047966 17.95297815 -17.87546131 H 15.62918410 18.76140203 -19.84649556 C 16.19779541 18.05215814 -19.24081332 N 16.51410447 16.83914846 -15.73748372 C 16.65360310 17.03829880 -17.10907652 C 17.36637544 15.93555140 -15.32944643 C 17.19366300 17.26918235 -19.84732098 N 17.41331584 15.48661763 -14.02235236 H 16.95650617 16.12080342 -13.36373442 C 17.66478088 16.25373793 -17.73293301 H 17.38901955 17.37659991 -20.91446969 C 17.94235571 16.35504694 -19.09854246 S 18.44792945 15.23685967 -16.53946898 H 18.34438657 14.05166535 -12.99441887 N 18.59066995 14.82440191 -13.61476875 H 18.71532138 15.74629350 -19.56724426 H 19.23053942 15.46271616 -13.13082417 18 Lattice="30.12852024 0.0 0.0 0.0 30.12852024 0.0 0.0 0.0 30.12852024" Properties=species:S:1:pos:R:3 dft_energy_ryd=-294.80521815 molecule_idx=3208 crystal_idx=2794 pbc="F F F" O 11.69966222 13.19871347 -15.57200113 O 11.86459356 14.77224164 -17.38113946 N 12.39649478 14.31808270 -16.37703889 N 12.48185416 12.87025722 -14.51796017 C 13.53868898 14.53217571 -15.69332007 C 13.56901535 13.64407067 -14.57195842 H 14.51851389 16.11928477 -16.82132020 C 14.57645846 15.45267211 -15.96181056 C 14.68958880 13.67646988 -13.68701741 H 14.72383230 13.00638521 -12.82902807 C 15.65458496 15.46913645 -15.08859868 C 15.69539345 14.56652641 -13.95323088 H 16.56638061 14.61727353 -13.30209054 H 16.65233741 17.08024788 -16.20606717 C 16.73284661 16.41737701 -15.33439265 N 17.75630445 16.48718460 -14.54449718 O 18.65326246 17.47732399 -14.97976240 H 19.36320613 17.42759531 -14.31178474 19 Lattice="27.85782888 0.0 0.0 0.0 27.85782888 0.0 0.0 0.0 27.85782888" Properties=species:S:1:pos:R:3 dft_energy_ryd=-357.08327979 molecule_idx=3209 crystal_idx=2795 pbc="F F F" H 11.33882074 14.45143470 -15.64411901 O 11.54142751 15.10125683 -14.90458463 O 11.79593237 13.00813545 -16.56773325 H 12.47928005 16.36642477 -13.00303819 C 12.68255762 14.70179602 -14.30897816 C 12.80729465 12.78297374 -15.90100240 C 13.11430472 15.50942038 -13.23448331 C 13.33555116 13.54776896 -14.78077984 O 13.63324107 11.68349951 -16.15315937 C 14.22951218 15.34529594 -12.43591294 O 14.44192885 16.23532235 -11.46471160 C 14.51014407 12.91621363 -14.32967586 C 14.69428697 11.70869344 -15.20537826 H 15.30352450 15.87487929 -11.05035323 C 15.40433970 13.20120369 -13.32624524 C 15.32703326 14.30620689 -12.42391230 O 15.54562900 10.85317720 -15.18365921 H 16.25459757 12.53013666 -13.19103217 O 16.18681505 14.50238142 -11.51746201 27 Lattice="39.797268839999994 0.0 0.0 0.0 39.797268839999994 0.0 0.0 0.0 39.797268839999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-336.38987206 molecule_idx=3210 crystal_idx=2796 pbc="F F F" H 16.66955600 18.48029465 -15.85793741 H 17.48605110 19.52770705 -14.67828781 C 17.65017650 18.85595250 -15.53147435 H 17.69482009 18.23034755 -18.25389507 H 17.76637404 20.43557492 -17.02218559 H 18.23850890 17.99711655 -15.17687024 C 18.36981826 19.58337717 -16.67364643 C 18.62776921 18.64787566 -17.84462058 O 19.28676919 19.42836719 -18.88644009 H 19.27724549 17.80497037 -17.56436123 H 19.33126064 19.98792636 -16.32147077 O 19.49457489 17.51241320 -20.12329230 C 19.67253366 18.72295611 -20.00092778 H 20.06380852 21.45239327 -19.90577049 C 20.32848966 19.59867713 -21.00991379 C 20.45557005 20.98694382 -20.80995088 H 20.86151650 23.45755056 -20.87944777 H 20.72706433 17.92401860 -22.31888910 C 20.83464742 18.99684032 -22.17232103 C 21.09346798 21.75509223 -21.77921060 O 21.28208349 23.13048168 -21.69491234 C 21.47866351 19.77445681 -23.13370089 C 21.61131784 21.15959785 -22.93835494 O 21.98185126 19.18002478 -24.26844332 H 22.40313116 19.87624106 -24.81116858 O 22.25923905 21.88581369 -23.91738392 H 22.27067464 22.82397237 -23.64210606 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=3211 crystal_idx=2796 pbc="F F F" H 4.50041570 5.56496204 -5.25142119 O 4.87696345 4.66989223 -5.18358890 H 5.62262085 4.76514576 -4.56498993 11 Lattice="16.95863736 0.0 0.0 0.0 16.95863736 0.0 0.0 0.0 16.95863736" Properties=species:S:1:pos:R:3 dft_energy_ryd=-43.70831282 molecule_idx=3212 crystal_idx=2797 pbc="F F F" H 7.21810624 7.38037712 -7.80087083 H 7.27142683 9.77819547 -8.81442407 C 8.26833000 7.25737758 -8.10787915 H 8.27290373 6.79609030 -9.10772435 C 8.31879981 9.59978059 -9.10299668 H 8.31844607 9.19867093 -10.12869788 H 8.74388480 6.55572683 -7.40691876 H 8.83353252 10.57181903 -9.11627053 C 8.98551545 8.61375875 -8.13432025 H 8.99454418 9.04473443 -7.12000778 H 10.03889898 8.46785751 -8.42427831 25 Lattice="35.59261608 0.0 0.0 0.0 35.59261608 0.0 0.0 0.0 35.59261608" Properties=species:S:1:pos:R:3 dft_energy_ryd=-332.75115287 molecule_idx=3213 crystal_idx=2798 pbc="F F F" H 14.11669565 19.81427825 -18.43573985 C 15.05995746 19.29294030 -18.27485387 H 15.02432664 18.19769382 -20.16479374 H 15.46087478 20.18958297 -16.32390198 C 15.54800908 18.40511657 -19.23299574 C 15.78943297 19.50858027 -17.10720216 S 16.60576841 16.41055233 -21.43732138 C 16.76429867 17.75358202 -18.98776221 C 16.99945638 18.82286893 -16.93271013 S 17.37251346 20.03940713 -14.44362236 C 17.33785389 16.78252208 -19.98541757 N 17.47706021 17.95965277 -17.85686168 C 17.82587851 19.02796079 -15.69108594 H 18.67691230 14.36825736 -20.53000931 N 18.50744079 16.24396170 -19.58676545 N 18.97139085 18.31645468 -15.68011252 H 18.83885283 16.55265364 -18.67171327 H 19.13729637 17.73094306 -16.49956651 C 19.26626321 15.28392004 -20.36804932 H 19.49847143 15.70140308 -21.35950992 H 19.43552414 18.01154123 -13.65124968 C 19.92199797 18.34492219 -14.58119894 H 20.19174531 15.04874274 -19.82934924 H 20.27631426 19.37329834 -14.41059289 H 20.76526870 17.68876798 -14.82721858 36 Lattice="40.437230400000004 0.0 0.0 0.0 40.437230400000004 0.0 0.0 0.0 40.437230400000004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-479.49818609 molecule_idx=3214 crystal_idx=2799 pbc="F F F" H 15.54770475 22.46992783 -22.95095622 H 16.28600662 21.75552726 -21.47678031 C 16.48297439 22.33516199 -22.38912775 H 16.74200626 19.32565049 -21.78669956 H 16.90922796 23.31452443 -22.13586936 H 17.21322062 20.49352248 -19.49025886 H 17.55513163 17.86983560 -21.13615226 S 17.61814057 21.42061827 -23.49677038 C 17.72356472 18.83577136 -21.63951076 H 17.85710287 18.89656138 -19.00426132 C 18.12388155 19.85966403 -19.46648893 H 18.16792729 18.66101117 -22.62608332 N 18.64153474 19.61356830 -20.81407354 H 18.89237693 20.34177101 -18.85268606 C 19.07910208 21.37501501 -22.53627463 C 19.40993443 20.63759999 -21.39371198 S 20.32766768 22.53706142 -22.97181121 H 20.42351962 17.72630961 -18.63981656 H 20.59011039 18.32205748 -20.31144909 C 20.70271636 21.03714021 -20.86210272 H 20.92829533 19.20053928 -16.80521875 C 21.06029519 18.31078826 -19.32196734 N 21.17612736 19.67863429 -18.81484808 C 21.28421356 22.05771147 -21.62929883 C 21.54698421 20.66761571 -19.73902603 H 21.66749665 20.80455269 -17.11403276 C 21.64035366 19.75710839 -17.43557682 H 22.04963056 17.81233201 -19.38623380 H 22.64751397 19.32515737 -17.28048041 C 22.72041043 21.42922016 -19.70877599 S 22.80391237 22.58865226 -21.03010771 S 24.12089724 21.34077918 -18.66575231 H 24.17345539 18.90972266 -18.89694755 C 24.84750879 19.73588501 -19.16202878 H 25.06138973 19.72243840 -20.23886992 H 25.78542750 19.63832691 -18.59771359 21 Lattice="34.42250196 0.0 0.0 0.0 34.42250196 0.0 0.0 0.0 34.42250196" Properties=species:S:1:pos:R:3 dft_energy_ryd=-269.64496896 molecule_idx=3215 crystal_idx=2800 pbc="F F F" H 16.11750775 20.26696364 -20.94186234 H 16.89228553 18.41399772 -14.48482245 S 16.99820413 19.50693109 -17.83959601 C 17.02485136 17.38128472 -14.80806286 H 17.04363791 16.57469898 -12.80286878 C 17.10065498 17.86606657 -17.37984657 C 17.10880723 16.33616673 -13.86480732 C 17.12101737 17.05766938 -16.15553342 C 17.15020287 20.02463600 -20.64550206 C 17.16988318 19.00769615 -19.54808977 C 17.25781047 17.07305008 -18.50798914 C 17.27736563 15.00919573 -14.26870027 N 17.29615140 17.71156055 -19.71850038 C 17.29444373 15.71019664 -16.56579039 H 17.33845673 14.22001635 -13.51941839 C 17.37055328 14.68523763 -15.63905350 C 17.39952828 15.64747201 -18.07734979 H 17.50354034 13.65459736 -15.97093634 O 17.58190176 14.64272956 -18.76170909 H 17.64287410 20.95782626 -20.33859476 H 17.66855567 19.61024049 -21.51920011 23 Lattice="35.33166756000001 0.0 0.0 0.0 35.33166756000001 0.0 0.0 0.0 35.33166756000001" Properties=species:S:1:pos:R:3 dft_energy_ryd=-331.41829923 molecule_idx=3216 crystal_idx=2801 pbc="F F F" O 16.74533798 21.62493314 -18.30980554 H 17.27167169 15.03976936 -16.94745476 N 17.08509803 21.45501960 -17.12607468 O 17.15034734 22.35402882 -16.26655363 H 17.27188300 19.26039557 -18.68851471 H 17.20406098 13.37210578 -18.81427438 C 17.48697714 15.33628071 -17.96931531 C 17.47236986 19.06359255 -17.63769152 C 17.43195672 20.08928206 -16.70296766 C 17.46360294 14.41174480 -19.01420703 C 17.77637190 17.75814735 -17.25408475 C 17.80748201 16.67346922 -18.26315989 C 17.70382706 19.82752482 -15.35513367 C 17.78016256 14.83365994 -20.30613700 H 17.67572978 20.62817999 -14.61972464 H 17.78720725 14.13883257 -21.14558875 N 18.04523729 17.49500585 -15.90312115 C 18.00006007 18.53724290 -14.98487921 N 18.10123577 17.09544536 -19.51831501 C 18.09391592 16.18429260 -20.50263312 O 18.35136131 16.32573559 -15.48085659 H 18.22295483 18.21768469 -13.97052552 H 18.34990564 16.55638383 -21.49773862 19 Lattice="25.17663708 0.0 0.0 0.0 25.17663708 0.0 0.0 0.0 25.17663708" Properties=species:S:1:pos:R:3 dft_energy_ryd=-144.49289277 molecule_idx=3217 crystal_idx=2802 pbc="F F F" O 9.86081148 12.53193102 -15.40714008 H 10.52934400 10.95326597 -11.62517200 C 10.71413343 12.55307654 -14.52851119 C 11.27847737 12.06679073 -13.29294275 C 11.48783328 11.20978946 -12.10006612 C 11.93442358 13.06403837 -13.94262565 H 11.91576599 10.25681743 -12.46055031 H 11.94486621 12.70620614 -10.59862890 C 12.45632617 11.86226306 -11.09038239 H 12.67610237 11.12270849 -10.30506511 H 13.10851026 14.43060492 -11.71629088 H 13.11285307 14.84160256 -14.16077162 C 13.21104514 13.80877241 -13.79542147 C 13.73548341 13.77557762 -12.34327240 C 13.78743900 12.37422840 -11.69017095 H 13.94526232 13.31872123 -14.46036743 H 14.17895000 11.63904841 -12.41470468 H 14.52350692 12.42007861 -10.87421763 H 14.74640404 14.21201663 -12.34123661 26 Lattice="38.01518784 0.0 0.0 0.0 38.01518784 0.0 0.0 0.0 38.01518784" Properties=species:S:1:pos:R:3 dft_energy_ryd=-438.19777292 molecule_idx=3218 crystal_idx=2803 pbc="F F F" H 14.09480335 19.58563522 -21.04555726 H 14.49742832 18.31723321 -22.25072146 C 14.91037005 19.05364216 -21.55377470 H 15.53728841 19.77597893 -22.09323167 N 15.72511632 18.32880308 -20.59024698 N 15.75132850 16.96359538 -20.54593951 C 16.56517871 18.79467245 -19.62702575 N 16.58971540 16.64318200 -19.60127290 S 16.79492139 20.49602136 -19.30876236 N 17.11471324 17.75097016 -18.99751768 C 18.43267703 20.42852994 -18.48671039 H 18.46561158 21.31722633 -17.84197599 H 18.45660120 19.52210323 -17.86821614 H 19.52700527 21.32757165 -20.15295157 H 19.54784445 19.53254358 -20.13752214 C 19.56598839 20.43524875 -19.51348294 N 20.91660502 17.76327474 -19.02938614 S 21.20358772 20.50949218 -18.69162940 N 21.45094215 16.65645129 -18.43202584 C 21.45110714 18.80784762 -18.38844632 N 22.28113444 16.97839648 -17.48052496 N 22.29170582 18.34331699 -17.42497014 H 22.45371527 19.78072360 -15.91030481 C 23.09263410 19.07031811 -16.45159202 H 23.51112748 18.33401388 -15.75794731 H 23.90406109 19.61641946 -16.95147542 26 Lattice="38.01518784 0.0 0.0 0.0 38.01518784 0.0 0.0 0.0 38.01518784" Properties=species:S:1:pos:R:3 dft_energy_ryd=-438.19777292 molecule_idx=3219 crystal_idx=2803 pbc="F F F" H 14.09480335 18.42461184 16.96468980 H 14.49742832 19.69301385 15.75952560 C 14.91037005 18.95660490 16.45647236 H 15.53728841 18.23426813 15.91701539 N 15.72511632 19.68144398 17.42000008 N 15.75132850 21.04665168 17.46430755 C 16.56517871 19.21557461 18.38322131 N 16.58971540 21.36706506 18.40897416 S 16.79492139 17.51422570 18.70148470 N 17.11471324 20.25927690 19.01272938 C 18.43267703 17.58171712 19.52353667 H 18.45660120 18.48814383 20.14203092 H 18.46561158 16.69302073 20.16827107 H 19.52700527 16.68267541 17.85729549 H 19.54784445 18.47770348 17.87272492 C 19.56598839 17.57499831 18.49676412 N 20.91660502 20.24697232 18.98086092 S 21.20358772 17.50075488 19.31861766 C 21.45110714 19.20239944 19.62180074 N 21.45094215 21.35379577 19.57822122 N 22.28113444 21.03185058 20.52972210 N 22.29170582 19.66693007 20.58527692 H 22.45371527 18.22952346 22.09994225 C 23.09263410 18.93992895 21.55865504 H 23.51112748 19.67623318 22.25229975 H 23.90406109 18.39382760 21.05877164 32 Lattice="37.76572296 0.0 0.0 0.0 37.76572296 0.0 0.0 0.0 37.76572296" Properties=species:S:1:pos:R:3 dft_energy_ryd=-389.20766961 molecule_idx=3220 crystal_idx=2804 pbc="F F F" O 15.27781958 17.51034825 -19.80166056 O 15.30820680 19.21814272 -17.60479249 N 16.46809471 17.84623414 -19.90614982 N 16.47988701 19.42408691 -17.95753505 C 17.06564318 18.79888051 -19.06807785 O 17.26783652 17.36393875 -20.78013388 O 17.27865626 20.21343995 -17.34325066 H 17.94387628 20.50676905 -20.65060017 H 18.08417820 15.05771980 -16.80241343 H 18.30164960 17.57566583 -17.19764986 H 18.48254837 15.97156168 -19.13176519 C 18.47901837 19.11911532 -19.32375261 H 18.77474975 22.49233394 -18.90596707 N 18.75555285 20.07664981 -20.21967970 C 19.05242670 14.92245326 -17.30576135 H 19.06134452 13.92167430 -17.75708111 C 19.25447945 17.39683213 -17.71267471 C 19.26669361 16.00924941 -18.36342578 N 19.46114043 18.48425914 -18.67902230 H 19.68216601 23.31320456 -20.20865349 C 19.77946325 22.76538430 -19.25866979 H 19.84000218 14.95486515 -16.53786146 H 20.00851818 21.13534365 -21.48747776 H 20.05484786 17.47965051 -16.96275437 C 20.09177201 20.58717078 -20.53915271 H 20.22252396 23.44815412 -18.52148505 H 20.22676890 15.85798070 -18.88233374 H 20.42347229 18.73497018 -18.89199430 C 20.64839792 21.51677069 -19.44623028 H 20.72318549 20.97124242 -18.49246228 H 20.76108789 19.73010699 -20.72400613 H 21.67344858 21.79525779 -19.73498189 56 Lattice="44.823769199999994 0.0 0.0 0.0 44.823769199999994 0.0 0.0 0.0 44.823769199999994" Properties=species:S:1:pos:R:3 dft_energy_ryd=-450.63741812 molecule_idx=3221 crystal_idx=2805 pbc="F F F" H 18.54886102 22.92997584 -20.62214120 H 18.62822461 24.61092528 -20.03053890 H 19.06167567 20.76843279 -22.75453582 H 18.99828886 19.23782121 -21.74282312 H 19.09258975 25.47416502 -22.37352643 H 19.04440095 23.82455741 -23.05158957 C 19.22094246 23.70931090 -20.24792946 O 19.30896879 21.62593059 -22.36873543 H 19.45458422 17.64461698 -22.37964187 H 19.47773307 20.16681247 -24.39629831 H 19.67376318 23.36231466 -19.30755453 C 19.69178320 24.57582320 -22.58732614 H 19.84286039 18.46173183 -24.72391725 C 19.85316272 18.58309301 -21.96678210 C 20.27150152 19.40602101 -24.35675242 H 20.34208613 18.36086669 -21.00790189 C 20.32561378 24.05571168 -21.27437068 H 20.48065601 24.85309239 -23.30275955 H 20.47124930 26.06676820 -20.49963307 C 20.67394556 21.62871737 -22.11354611 C 20.89177491 19.18287199 -22.95226276 H 21.05397541 19.73007159 -25.05714093 C 21.14703899 25.21892566 -20.68280306 C 21.20321727 22.82295658 -21.56141631 C 21.48049708 20.49339883 -22.39029144 H 21.50296254 17.19075223 -23.53107198 H 21.61086736 24.94190374 -19.72474267 H 21.93703993 25.55260156 -21.37218738 C 21.97528541 18.10164150 -23.13631427 H 22.45645195 17.85098686 -22.18112557 C 22.57745660 22.84300145 -21.29666802 H 22.75277354 18.42192215 -23.84339332 C 22.85260262 20.59892175 -22.12494267 H 23.02720748 23.73656056 -20.86860899 H 23.25510804 26.01063122 -24.42468168 C 23.41073865 21.75770617 -21.58161955 H 23.52517544 19.77478151 -22.35258349 H 23.73985944 23.56756201 -24.17306235 C 24.04537301 25.67697185 -23.75199626 C 24.31536683 24.31087669 -23.62299221 H 24.55632594 27.67533154 -23.10237179 C 24.77187772 26.61136656 -23.00441117 C 24.90353466 21.86569012 -21.38587546 H 25.13748379 22.50512659 -20.52138162 C 25.32339859 23.88033633 -22.74713747 H 25.36236626 20.87846642 -21.24871899 N 25.56960383 22.47679326 -22.56410430 C 25.77293025 26.17752552 -22.12660684 C 26.05094408 24.81352839 -21.99670746 C 26.18259655 21.71460648 -23.53100098 H 26.33962861 26.90278252 -21.54316917 H 26.61929378 23.42365942 -24.65961163 S 26.31481409 20.03582044 -23.48724542 N 26.73754964 22.41930291 -24.56553520 H 26.82678265 24.45886750 -21.31755855 H 27.15884428 21.88070002 -25.31199344 29 Lattice="29.195117279999998 0.0 0.0 0.0 29.195117279999998 0.0 0.0 0.0 29.195117279999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-473.16307702 molecule_idx=3222 crystal_idx=2806 pbc="F F F" S 10.96815252 15.53596676 -14.21834174 O 11.49717404 14.26269710 -16.78960546 O 11.52008398 12.66918991 -14.82548862 S 11.82567545 13.97189389 -15.40164317 O 12.09005965 14.84766691 -11.50111734 S 12.56067366 15.45983680 -12.73409458 O 13.13142168 16.80196959 -12.71095922 H 13.40967116 15.86486680 -16.53371738 H 13.43471061 13.30137204 -13.13630116 C 13.60246672 14.30369631 -15.05626049 C 13.75919412 14.27189093 -13.53612664 H 14.03650034 13.37819060 -15.46813739 C 14.14366608 15.54817986 -15.77934685 H 14.23445652 16.37776438 -15.06363868 H 15.09978170 14.72970524 -11.92023600 C 15.14836674 14.66599032 -13.01715168 H 15.32576107 14.46899199 -17.22270094 H 15.38860457 15.67526985 -13.37627362 C 15.47958968 15.29014237 -16.50192048 H 15.70582209 16.18654631 -17.09911223 H 16.01077947 12.67387473 -13.03513815 H 15.99558272 12.91303231 -15.43377121 C 16.26686521 13.68156411 -13.39838068 C 16.65871168 13.60443464 -14.89069403 C 16.71278639 14.95744943 -15.63959874 H 16.90320484 15.77565874 -14.92537830 H 17.15419620 13.99883384 -12.82827601 H 17.57841965 14.94614744 -16.31772398 H 17.65024235 13.12979752 -14.93148610 29 Lattice="29.195117279999998 0.0 0.0 0.0 29.195117279999998 0.0 0.0 0.0 29.195117279999998" Properties=species:S:1:pos:R:3 dft_energy_ryd=-473.16307702 molecule_idx=3223 crystal_idx=2806 pbc="F F F" S 10.96815252 13.65662777 -14.21834174 O 11.49717404 14.92989743 -16.78960546 O 11.52008398 16.52340462 -14.82548862 S 11.82567545 15.22070064 -15.40164317 O 12.09005965 14.34492762 -11.50111734 S 12.56067366 13.73275773 -12.73409458 O 13.13142168 12.39062494 -12.71095922 H 13.40967116 13.32772773 -16.53371738 H 13.43471061 15.89122249 -13.13630116 C 13.60246672 14.88889822 -15.05626049 C 13.75919412 14.92070360 -13.53612664 H 14.03650034 15.81440393 -15.46813739 C 14.14366608 13.64441467 -15.77934685 H 14.23445652 12.81483015 -15.06363868 H 15.09978170 14.46288929 -11.92023600 C 15.14836674 14.52660421 -13.01715168 H 15.32576107 14.72360254 -17.22270094 H 15.38860457 13.51732468 -13.37627362 C 15.47958968 13.90245216 -16.50192048 H 15.70582209 13.00604822 -17.09911223 H 16.01077947 16.51871980 -13.03513815 H 15.99558272 16.27956222 -15.43377121 C 16.26686521 15.51103042 -13.39838068 C 16.65871168 15.58815989 -14.89069403 C 16.71278639 14.23514510 -15.63959874 H 16.90320484 13.41693579 -14.92537830 H 17.15419620 15.19376069 -12.82827601 H 17.57841965 14.24644709 -16.31772398 H 17.65024235 16.06279701 -14.93148610 24 Lattice="27.956313 0.0 0.0 0.0 27.956313 0.0 0.0 0.0 27.956313" Properties=species:S:1:pos:R:3 dft_energy_ryd=-323.59057229 molecule_idx=3224 crystal_idx=2807 pbc="F F F" H 10.57043718 12.25142030 -15.49647453 O 10.63337988 13.62812865 -12.74551619 O 10.75317448 15.14611102 -14.73172149 S 11.26557512 13.99627479 -14.00215571 N 11.37621356 12.65263359 -15.02249107 C 12.68208761 12.26405746 -15.30250683 H 12.77679357 15.96395583 -12.85915499 O 12.98263088 11.34790280 -16.06809982 C 13.04054807 14.08485735 -13.80893301 H 13.45280381 14.70701115 -11.83201364 C 13.50561434 15.13702069 -12.84869466 C 13.65034669 13.12198081 -14.52986572 C 14.91086852 15.70522861 -13.09332940 H 14.91004907 16.27235780 -14.03778404 H 15.10792040 16.43024181 -12.28970684 C 15.10225990 12.75758246 -14.61787757 H 15.25052664 12.23218563 -15.57301364 H 15.29784647 11.99903248 -13.83779613 H 15.91742149 13.94804536 -12.30389010 C 16.03771939 14.66286891 -13.13665211 H 15.99245972 14.60755123 -15.29922349 C 16.11585009 13.89636820 -14.46626390 H 16.99563133 15.17693476 -12.96976338 H 17.11837442 13.45678096 -14.57360440 30 Lattice="32.83654248 0.0 0.0 0.0 32.83654248 0.0 0.0 0.0 32.83654248" Properties=species:S:1:pos:R:3 dft_energy_ryd=-496.83535786 molecule_idx=3225 crystal_idx=2808 pbc="F F F" H 12.77221834 15.63484620 -17.52289241 H 13.06234720 17.28797715 -16.93117210 H 13.13618103 15.89494292 -15.78887529 C 13.35402800 16.23722351 -16.81380570 O 14.67239939 13.72765658 -16.15399959 H 14.74727843 18.67982283 -18.16595469 N 14.78513474 16.11215950 -17.15071875 H 15.19772063 17.33560475 -15.47728850 H 15.15284290 19.58844240 -16.65954683 O 15.18580431 13.97337946 -18.58123019 S 15.29438763 14.49149249 -17.23492004 C 15.56327303 19.06294200 -17.54057192 C 15.72452820 16.88962280 -16.34254278 H 16.16510117 19.75867242 -18.13789025 N 16.39296696 17.91391362 -17.15729516 H 16.71351063 15.56156437 -14.87180044 C 16.88507420 15.96013778 -15.88994908 N 16.89162706 14.89059534 -16.89825578 H 17.48389845 13.25127983 -15.65172811 O 17.63594513 19.14850542 -15.21566460 H 17.69677955 13.02351610 -17.42563442 C 17.75960129 13.74434449 -16.60124633 S 17.83944459 18.31791160 -16.40211777 N 18.13777764 16.71325183 -15.92463945 H 18.48009172 16.98615857 -13.82095840 H 18.78742468 14.12396096 -16.54478297 O 18.80108124 18.76450730 -17.38609742 C 18.99434726 16.62454666 -14.72634870 H 19.29672232 15.57801041 -14.59709131 H 19.89571246 17.22826073 -14.89023092 32 Lattice="35.7241752 0.0 0.0 0.0 35.7241752 0.0 0.0 0.0 35.7241752" Properties=species:S:1:pos:R:3 dft_energy_ryd=-423.56029286 molecule_idx=3226 crystal_idx=2809 pbc="T T T" H 15.74637577 17.90611730 20.31784807 H 15.88000043 16.63333055 19.07633526 H 16.05922825 16.21323049 20.80533983 C 16.26510993 16.97783196 20.04488922 H 16.56508340 20.53147665 14.85565073 H 17.23686339 20.70062724 13.19642917 O 17.52730305 18.86372020 14.00967711 C 17.41249570 20.28938163 14.19500820 H 17.64386003 17.79809198 22.10933496 C 17.73043401 18.10453089 15.12997467 H 17.75108945 16.32593204 13.89770683 H 17.79673559 19.71655432 16.61053689 C 17.77516329 17.23018189 19.96502204 C 17.82107682 16.72367909 14.90894989 C 17.84852185 18.64693586 16.42615581 C 18.01008875 17.77307430 17.50579306 C 18.02298170 15.85118029 15.98453190 C 18.09346488 16.36754768 17.31286249 C 18.12964780 18.21903130 18.87288158 O 18.15127002 14.53094984 15.73356132 C 18.34270531 17.83398140 21.26324800 O 18.42445114 15.92749942 19.70436863 C 18.37356941 15.45265553 18.41950485 H 18.34112149 20.70551616 14.61533768 H 18.35771997 14.10695951 16.62989993 C 18.55338909 19.39078065 19.42064860 O 18.61279721 14.23901945 18.25431797 C 18.68507557 19.26736342 20.88141711 O 18.88415788 20.55150401 18.80312042 O 19.04759214 20.20036278 21.60869531 H 19.26177264 17.30438049 21.55204130 H 19.18617333 21.15389106 19.52519814 32 Lattice="35.7241752 0.0 0.0 0.0 35.7241752 0.0 0.0 0.0 35.7241752" Properties=species:S:1:pos:R:3 dft_energy_ryd=-423.56029286 molecule_idx=3227 crystal_idx=2809 pbc="F F F" H 15.74743536 17.81545911 -15.40540563 H 15.87278993 19.08214918 -16.65399612 H 16.04992699 19.51292945 -14.92740576 C 16.26031947 18.74541623 -15.68367705 H 16.58077407 15.16499245 -20.85324619 H 17.25309269 14.99081709 -22.51172956 O 17.53237628 16.83396925 -21.70876901 C 17.42647016 15.40867241 -21.51550322 H 17.64475028 17.94517713 -13.61517922 C 17.73113007 17.60060141 -20.59276305 H 17.74038279 19.37243678 -21.83487350 H 17.80787387 15.99725116 -19.10331407 C 17.77188509 18.50199661 -15.76264962 C 17.81313937 18.98074249 -20.82146561 C 17.85296895 17.06613180 -19.29363606 C 18.00943597 17.94694912 -18.21891125 C 18.00995082 19.86042477 -19.75080193 C 18.08403410 19.35187482 -18.41965433 C 18.13216905 17.50932629 -16.84941285 O 18.12997196 21.18001406 -20.00912653 C 18.34355093 17.90893310 -14.46128793 O 18.41300165 19.80721572 -16.03073386 C 18.35879005 20.27460608 -17.31819180 H 18.35778541 15.00064069 -21.09318499 H 18.33405674 21.61023809 -19.11521996 C 18.56333487 16.34328130 -16.29530362 O 18.59043546 21.48876813 -17.49018051 C 18.69469139 16.47560743 -14.83528545 O 18.90111206 15.18122652 -16.90650165 O 19.06320653 15.54891947 -14.10297019 H 19.25940203 18.44581578 -14.17574070 H 19.20707490 14.58473542 -16.18119837 40 Lattice="40.49872344 0.0 0.0 0.0 40.49872344 0.0 0.0 0.0 40.49872344" Properties=species:S:1:pos:R:3 dft_energy_ryd=-632.75565576 molecule_idx=3228 crystal_idx=2810 pbc="F F F" S 17.25036113 -19.28738404 18.30082001 S 17.03516576 -19.95303003 20.14802079 H 17.15988131 -22.73386468 20.10670885 O 18.21273776 -17.89924968 18.29244611 H 17.90228742 -23.99027408 21.95322773 H 17.95967650 -16.37040045 20.09134480 C 18.16228413 -22.34266483 19.87372369 O 18.30560114 -21.01305151 20.49981620 H 18.25403646 -22.21966427 18.78273157 H 18.53380377 -14.95617102 22.05493826 C 18.91631618 -24.02957579 21.55162779 C 18.96922236 -16.38433719 20.49824716 C 19.22884586 -23.23081991 20.44375760 C 19.60077539 -18.06156533 18.69621059 C 19.29629880 -15.59086918 21.60321595 H 19.62050187 -25.47002211 22.99918511 H 19.81200571 -19.12039849 18.91449009 H 20.21460924 -17.76165085 17.82992728 C 19.87812627 -24.85345085 22.13847456 C 19.93160078 -17.20816055 19.90358502 C 20.53593942 -23.25774820 19.91187026 C 20.59141652 -15.61008617 22.12736747 H 20.25041828 -22.71287643 17.83671445 H 20.65427855 -21.34898976 18.91442982 H 20.84955607 -14.99326573 22.98768912 C 21.17287620 -24.87231794 21.61388143 C 20.86524379 -22.40882871 18.70087018 C 21.23924829 -17.23487043 20.43447578 C 21.49904272 -24.07980105 20.50774324 C 21.55286332 -16.43495292 21.54101937 H 21.93614863 -25.50571360 22.06587100 H 22.21200056 -18.25036855 18.77476247 O 22.15795934 -19.45398793 20.49398734 C 22.30435358 -18.12575133 19.86558132 H 22.50851650 -24.09327483 20.10081892 H 22.56697850 -16.47407096 21.94243763 O 22.25253043 -22.57320041 18.29544878 H 23.30765890 -17.73651592 20.09775675 S 23.42802706 -20.51636787 20.14831879 S 23.21667952 -21.18628015 18.30233072 8 Lattice="19.94597136 0.0 0.0 0.0 19.94597136 0.0 0.0 0.0 19.94597136" Properties=species:S:1:pos:R:3 dft_energy_ryd=-114.2665721 molecule_idx=3229 crystal_idx=2811 pbc="F F F" H 7.95996225 10.24072054 -9.77866488 H 8.76538022 9.15538788 -10.83634424 N 8.81285475 10.00420042 -10.27902022 C 9.97070676 10.24428219 -9.54120645 O 9.97708111 10.91497704 -8.50270899 N 11.12153909 9.66406687 -10.07341351 H 11.15942671 9.50474463 -11.07621183 H 11.97963365 10.01820496 -9.65901451 20 Lattice="29.525391 0.0 0.0 0.0 29.525391 0.0 0.0 0.0 29.525391" Properties=species:S:1:pos:R:3 dft_energy_ryd=-267.18816852 molecule_idx=3230 crystal_idx=2811 pbc="F F F" H 13.85576612 11.93839591 -11.83641771 H 13.99097720 17.22674704 -13.15169710 O 14.05161605 12.73684541 -12.36972795 O 14.13280338 11.07386807 -13.92730562 C 14.22909915 12.27128350 -13.66225924 C 14.53160307 13.34893301 -14.62969522 H 14.53357648 14.95196511 -13.17478054 H 14.60210577 11.95930920 -16.27242066 C 14.65651717 14.69607020 -14.22398759 C 14.69364872 13.00506308 -15.98118065 C 14.93912299 15.67260527 -15.17138586 C 14.96798954 13.98912132 -16.93033161 C 15.00120599 17.43028785 -13.54160473 C 15.09450455 15.32196008 -16.53449525 H 15.09137292 13.74547263 -17.98450670 O 15.10163794 17.02342302 -14.91899539 H 15.19813672 18.50703947 -13.53265205 H 15.43286605 17.14097718 -16.98971928 O 15.37396955 16.28626862 -17.46606725 H 15.74977523 16.90265857 -12.92906417 22 Lattice="39.68084484 0.0 0.0 0.0 39.68084484 0.0 0.0 0.0 39.68084484" Properties=species:S:1:pos:R:3 dft_energy_ryd=-323.52913257 molecule_idx=3231 crystal_idx=2812 pbc="F F F" H 16.66928398 18.05112482 -23.71447090 O 17.52002769 20.17019213 -22.61426505 C 17.72759657 17.84444704 -23.92008149 H 18.06303706 18.47587283 -24.75351675 H 17.89474190 16.78504287 -24.13612435 H 17.89875336 21.22582981 -20.31692564 C 18.31587895 19.33760026 -22.18393221 C 18.77142575 20.61231369 -20.08540578 O 18.53231411 18.11874239 -22.73689694 N 19.45546231 20.88857615 -18.96606468 C 19.14357694 19.56514838 -20.94838720 C 20.52132975 20.10192358 -18.71732510 N 20.20948457 18.77856286 -20.69966831 O 21.13341817 21.54701221 -16.92809650 C 20.89340743 19.05488462 -19.58043788 C 21.34930640 20.32855220 -17.48199283 H 21.76637889 18.44143074 -19.34918285 H 21.77234707 22.87900624 -15.52801931 H 21.60329468 21.18761448 -14.91203357 C 21.93870585 21.81968414 -15.74496177 O 22.14504069 19.49546469 -17.05253903 H 22.99682107 21.61260693 -15.95130495 48 Lattice="48.29092884 0.0 0.0 0.0 48.29092884 0.0 0.0 0.0 48.29092884" Properties=species:S:1:pos:R:3 dft_energy_ryd=-417.03796014 molecule_idx=3232 crystal_idx=2813 pbc="F F F" H 19.33560773 27.46343245 21.07540325 H 19.89918811 27.36111016 23.50379010 C 20.17408616 26.85121608 21.40817713 H 20.22547843 27.33105544 25.94475253 H 20.37565110 27.46167032 28.43113051 C 20.48168109 26.79992986 22.77418048 H 20.65739707 26.19603085 19.40632010 C 20.92776867 26.13626343 20.46020263 C 21.01074928 26.80098650 26.48248071 C 21.10401142 26.86776557 27.87854012 C 21.56425734 26.01326978 23.16295841 C 21.95536025 26.03050565 25.80791940 C 22.01767482 25.35111440 20.85017904 N 22.10378092 25.77507595 24.43614503 C 22.11569624 26.18557304 28.57785069 H 22.15870532 26.26137893 29.66433449 C 22.35910762 25.27818171 22.20601798 H 22.60110235 24.80446554 20.10851485 C 23.00357688 25.31902920 26.50354350 C 23.06554080 25.41397334 27.89958875 C 23.18583934 24.93824653 24.28196647 C 23.41163850 24.58468521 22.93722450 C 23.79974030 24.61156485 25.50641978 H 23.85093017 24.89478961 28.44995048 H 24.42590729 23.38543525 19.83957736 C 24.52155402 23.71903576 22.77625551 C 24.91016525 23.74566599 25.34513920 C 25.14419740 23.40305021 23.99890133 C 25.21056455 22.86389338 20.38914513 C 25.29788634 22.98795550 21.78150549 H 25.67770732 23.46998823 28.17910846 C 25.94671819 23.02991712 26.07817744 H 26.06814566 21.95528772 18.63115557 C 26.13374038 22.05798449 19.71416955 N 26.21841187 22.55594780 23.84522215 C 26.27020924 22.93425780 27.43683596 C 26.34506926 22.27430938 22.47638433 C 26.74462329 22.29907069 25.12053276 C 27.14528268 21.37418566 20.41200010 C 27.26551601 21.47296541 21.80405806 C 27.35285041 22.13990087 27.82887452 H 27.60954256 22.06385619 28.88524391 C 27.82221520 21.50596908 25.51106700 H 27.85159240 20.75258638 19.86090280 H 28.04966520 20.94029274 22.34037068 C 28.11686927 21.43853410 26.87923443 H 28.41439988 20.95583962 24.78107355 H 28.95566056 20.82582028 27.21053813 14 Lattice="23.8865004 0.0 0.0 0.0 23.8865004 0.0 0.0 0.0 23.8865004" Properties=species:S:1:pos:R:3 dft_energy_ryd=-158.7204947 molecule_idx=3233 crystal_idx=2814 pbc="F F F" H 10.91893341 9.92497225 -12.99060700 H 11.45467528 9.86264281 -9.49068678 H 11.52902850 11.89610740 -14.39312025 C 11.59721116 10.83059882 -11.15620020 O 11.23902260 9.70458193 -10.42791745 C 11.36656651 10.80823091 -12.53613064 C 12.17142388 11.96419894 -10.56474347 C 11.70902564 11.91625478 -13.31579147 C 12.51391586 13.07223253 -11.34430447 O 12.64143782 14.17588012 -13.45261260 C 12.28326464 13.04989547 -12.72424999 H 12.35142959 11.98437281 -9.48731115 H 12.42579940 14.01784214 -14.38973671 H 12.96154966 13.95547312 -10.88987182 60 Lattice="44.176557599999995 0.0 0.0 0.0 44.176557599999995 0.0 0.0 0.0 44.176557599999995" Properties=species:S:1:pos:R:3 dft_energy_ryd=-781.81019876 molecule_idx=3234 crystal_idx=2815 pbc="F F F" H 18.37816346 23.22000931 -20.57569802 H 18.60016432 24.09077588 -25.36129326 C 19.09697950 24.02614224 -20.43289895 O 19.09924830 24.48832242 -22.84056066 C 19.09073062 23.25558023 -24.86095409 H 19.17246431 23.85010966 -18.28385471 C 19.41770564 23.31931923 -23.49882515 N 19.39298705 22.16069924 -25.57807594 C 19.54625081 24.38530969 -19.15661276 C 19.57819879 24.71686078 -21.54459596 N 20.01668259 22.32350588 -22.84389899 C 20.00048062 21.14930382 -24.94468323 H 20.20909869 21.55936435 -20.74159077 C 20.30122422 21.23999170 -23.57097328 H 20.25560200 20.25390685 -25.51318696 C 20.46018321 25.43366962 -18.99845866 C 20.51334552 25.75118443 -21.38722794 H 20.56403954 20.68440476 -18.45182014 C 20.67543480 20.59155002 -20.59305360 O 20.92900227 20.14534105 -23.04309394 H 20.79995844 25.71902781 -18.00338466 C 20.89191222 20.08882133 -19.30366616 O 20.98778859 26.43915572 -22.51591892 C 20.94888389 26.11848731 -20.11706034 C 21.09448853 19.83882164 -21.69547525 H 21.44985046 26.98316963 -25.08175519 C 21.51638191 18.85684229 -19.10092797 H 21.67429264 26.92563739 -20.02270717 C 21.77483563 25.68254161 -23.36561294 C 21.75219572 18.60963560 -21.48727072 H 21.67220310 18.47595628 -18.09203287 C 21.92831995 26.08207338 -24.69850633 C 21.95570067 18.11700148 -20.20521448 O 22.17003473 17.83598670 -22.58615152 N 22.36958013 24.59925408 -22.86558129 H 22.47134302 17.16471968 -20.08797680 N 22.67097252 25.33926218 -25.53945735 H 23.06750171 16.81676797 -24.85852834 H 22.89106408 23.79897530 -20.85838246 C 23.24138690 18.33073504 -23.29810474 C 23.12064829 23.88500417 -23.70163940 C 23.61227999 17.68635130 -24.48902401 C 23.26282756 24.23681805 -25.05909763 C 23.68854727 23.06584329 -20.80684402 H 23.84228842 23.14969415 -18.66867769 N 23.89850978 19.38569854 -22.81802039 O 23.77113303 22.74783602 -23.29247500 H 23.85658506 23.62606166 -25.74071064 C 24.23366415 22.68648129 -19.57429534 C 24.17764015 22.47854136 -21.98134808 N 24.66119592 18.13627152 -25.19755458 C 24.93856117 19.81386247 -23.53124392 C 25.33294899 19.20196707 -24.73371309 C 25.25170939 21.73400329 -19.49261314 C 25.17607767 21.48926347 -21.89043342 H 25.67329969 21.45462171 -18.52720017 C 25.71649427 21.12524509 -20.66312962 O 25.66904672 20.88357002 -23.06374274 H 26.18429573 19.57117990 -25.30705721 H 26.48884992 20.35674611 -20.63939202 46 Lattice="54.0897966 0.0 0.0 0.0 54.0897966 0.0 0.0 0.0 54.0897966" Properties=species:S:1:pos:R:3 dft_energy_ryd=-528.48222878 molecule_idx=3235 crystal_idx=2816 pbc="F F F" H 21.18983167 30.14822443 27.92075964 C 22.15317789 29.67209031 27.73641842 H 22.25819854 30.22232416 25.64382356 H 22.40120232 28.96528583 29.77482374 C 22.74637670 29.70520268 26.47069183 C 22.82967817 29.01310015 28.76974053 C 23.97213547 29.07040691 26.27934760 N 24.01626697 28.40601328 28.60737627 H 24.47057136 29.05605443 25.31167093 C 24.57494968 28.42656780 27.37593108 H 25.10704469 29.42844859 31.37076673 C 25.86811353 27.71613366 27.21740749 O 25.98467958 26.75393750 30.56456709 H 26.12092202 23.46184930 22.52544652 C 26.20638037 29.37039681 31.35677099 C 26.33833025 27.59772073 29.75517269 N 26.25868014 27.43566668 25.95673520 H 26.52332683 28.62527948 32.09888779 H 26.56956960 31.12018095 32.55166950 O 26.59169562 28.90877705 30.02239815 C 26.67548391 27.31009713 28.30842128 H 26.56614937 31.43535132 30.79566269 C 26.86589839 30.71894900 31.57250675 C 27.21455018 23.36148399 22.50792736 H 27.51431117 22.64510813 23.28478742 C 27.40501319 26.77040019 25.77203567 O 27.48876237 25.17167685 24.05806584 H 27.51089343 22.96027610 21.52876917 H 27.55712472 25.45518288 21.98157365 N 27.82178656 26.64480032 28.12372648 C 27.74216479 26.48281029 24.32521354 C 27.87403877 24.71003079 22.72366229 H 27.95953608 30.61860802 31.55500786 O 28.09572192 27.32647732 23.51592955 C 28.21235120 26.36432704 26.86306337 H 28.97339037 24.65200502 22.70968025 C 29.50550780 25.65388231 26.70449057 H 29.60989343 25.02440076 28.76876663 N 30.06417730 25.67445513 25.47309903 C 30.10826455 25.01002347 27.80111253 C 31.25081756 25.06735311 25.31074452 C 31.33411526 24.37524681 27.60976598 H 31.67925421 25.11517732 24.30565551 H 31.82226653 23.85813316 28.43664731 C 31.92728376 24.40838404 26.34411634 H 32.89064770 23.93223445 26.15969845 33 Lattice="32.96910708 0.0 0.0 0.0 32.96910708 0.0 0.0 0.0 32.96910708" Properties=species:S:1:pos:R:3 dft_energy_ryd=-364.07475022 molecule_idx=3236 crystal_idx=2817 pbc="F F F" O 13.01562794 16.68713815 -15.32323954 O 13.34371139 15.34454289 -18.86152418 O 14.13333764 12.89389389 -16.15939148 C 14.19234339 16.05619418 -18.42459285 C 14.10876538 17.14893377 -15.21978110 C 14.87629587 13.80927905 -15.99455778 N 14.95398068 16.86042325 -17.92063009 N 15.14058975 17.74563476 -14.98678559 N 15.52601278 14.81070417 -15.75767536 H 16.18356822 19.01844360 -17.08079750 C 16.41280917 17.00719467 -17.86007033 H 16.41318112 18.35835202 -19.56712155 C 16.55297727 17.75441630 -15.35245037 H 16.72758276 19.81978641 -14.70039279 H 16.67479597 16.64547379 -19.99195584 C 16.75755220 18.11206398 -16.84351230 H 16.78826709 14.88062954 -18.12932063 C 16.91017473 15.23692769 -15.98677239 C 16.90727378 17.42843612 -19.25611389 H 17.06860320 18.62056588 -13.42556229 H 17.00126061 16.11180629 -14.00258861 C 17.20301894 18.85207501 -14.49081931 C 17.10521231 15.68782434 -17.45176285 C 17.23714613 16.40489446 -15.03556834 H 17.63577940 13.21600437 -16.35219750 H 17.71488174 13.72704913 -14.64427122 H 17.82532322 18.35023358 -16.97265553 C 17.85240507 14.06003273 -15.68192917 H 17.99428389 17.59047320 -19.24242727 H 18.27727967 18.92649713 -14.70972580 H 18.18669935 15.83704645 -17.59830242 H 18.32390714 16.57498351 -15.09698996 H 18.89868505 14.36537848 -15.82184687 62 Lattice="55.03251348 0.0 0.0 0.0 55.03251348 0.0 0.0 0.0 55.03251348" Properties=species:S:1:pos:R:3 dft_energy_ryd=-762.75816746 molecule_idx=3237 crystal_idx=2818 pbc="F F F" O 22.96658435 32.05072688 26.06872257 H 23.69244123 29.57033384 26.01480549 N 23.82667677 32.12624273 25.18320182 O 23.84630013 32.96647018 24.27513451 H 24.14786704 29.95504964 23.56330823 H 24.61632678 30.46678452 27.24891188 C 24.68366943 30.01562998 26.25047005 H 24.70553795 27.45524373 27.27268969 H 24.94132979 27.86616999 24.63367601 C 24.99617967 31.10309539 25.20806984 C 25.08635118 30.47188309 23.81068087 H 25.30183457 31.23764423 23.05589645 O 25.49955854 27.89615068 22.24796730 H 25.53525856 28.66560261 28.28118219 C 25.63204006 28.06469022 27.36213985 N 25.75565979 29.01948586 26.25132169 C 25.87640066 28.37204023 24.94850498 H 26.20550770 32.89789986 25.07015719 C 26.23597667 29.45097647 23.89629641 C 26.28271206 31.89712359 25.52690807 N 26.33033748 28.77812053 22.50535083 H 26.35456105 32.04431955 26.61609667 H 26.54906705 23.33770413 29.72979021 H 26.57213798 25.33610702 31.15230537 H 26.67792685 27.62344688 24.98435878 H 26.72817758 26.53241206 28.40464231 C 26.84586061 27.13527018 27.49170523 H 26.86275996 26.40557671 26.66601789 O 27.20356649 29.18560328 21.73084096 C 27.49675187 24.88729981 30.79280260 C 27.49613580 23.80062602 30.01379417 C 27.52920779 31.22476091 25.01160697 C 27.52855104 30.13811401 24.23258220 O 27.82180499 25.83975391 33.29450902 H 28.16260470 28.61975809 28.35931553 C 28.17953815 27.89008464 27.53359463 H 28.29719032 28.49294757 26.62066499 H 28.34737652 27.40193027 30.04098676 H 28.45318034 29.68928286 23.87306722 H 28.47631206 31.68764071 25.29557207 H 28.67082180 22.98101862 28.40934929 N 28.69503722 26.24723410 32.51999722 C 28.74264254 23.12820151 29.49858139 C 28.78941392 25.57438863 31.12906018 H 28.81987858 22.12742389 29.95525883 C 29.14891620 26.65339439 30.07683130 N 29.26969190 26.00588791 28.77403027 C 29.39334511 26.96066044 27.66318963 H 29.49011165 26.35974153 26.74415580 O 29.52581938 27.12920016 32.77737316 H 29.72353921 23.78770333 31.96946203 C 29.93898326 24.55344488 31.21466203 C 30.02920202 23.92228608 29.81734937 H 30.08401683 27.15921664 30.39165698 H 30.31984030 27.57010316 27.75264211 C 30.34168129 25.00974738 28.77491840 H 30.40902658 24.55856937 27.77646994 H 30.87747998 25.07029120 31.46204819 O 31.17911089 22.05889290 30.75022170 N 31.19870491 22.89912547 29.84215487 H 31.33291974 25.45503836 29.01054194 O 32.05877707 22.97464933 28.95661785 24 Lattice="30.59844984 0.0 0.0 0.0 30.59844984 0.0 0.0 0.0 30.59844984" Properties=species:S:1:pos:R:3 dft_energy_ryd=-297.56911745 molecule_idx=3238 crystal_idx=2819 pbc="F F F" H 12.12258607 13.39486738 -15.95429138 H 12.49503009 15.04147248 -16.54690792 C 12.92180803 14.13931059 -16.08197530 H 13.41134633 13.69449402 -14.00412723 H 13.34659806 15.43244839 -14.34887742 C 13.64645271 14.45910413 -14.75362061 H 13.83675782 13.24383838 -17.86498967 N 13.99427936 13.59696308 -16.92372180 C 15.15707811 14.43119682 -15.09072312 O 15.09278958 16.66196121 -15.97301956 C 15.25279897 13.78450256 -16.47604388 H 15.22060260 18.36806777 -17.09681233 H 15.72588896 13.81450849 -14.38210527 C 15.83782601 15.80551958 -15.12201588 C 15.89106166 17.74576482 -16.49320891 S 15.96963567 16.56789797 -13.43363993 H 16.31783764 18.34448868 -15.67189696 S 16.65213561 13.41611220 -17.28595242 H 16.70342451 17.34593435 -17.12413872 H 16.86822566 15.66473794 -15.49760980 H 17.23255961 14.60237922 -12.70936078 C 17.44140340 15.67179561 -12.85231852 H 17.72308417 16.11074534 -11.88668111 H 18.27283362 15.79593309 -13.56000562 27 Lattice="35.71539048 0.0 0.0 0.0 35.71539048 0.0 0.0 0.0 35.71539048" Properties=species:S:1:pos:R:3 dft_energy_ryd=-396.92387312 molecule_idx=3239 crystal_idx=2820 pbc="F F F" H 13.55260915 16.40504608 -17.46979977 H 13.56748825 15.30676196 -18.88380051 C 14.11080223 15.60866876 -17.97857879 H 14.27966546 14.75529932 -17.31483105 O 14.44875771 17.82663229 -19.43142558 O 15.44080154 16.08265574 -18.33501220 C 15.45627435 17.24493495 -19.05436945 H 16.81088924 18.61524278 -19.92227391 C 16.87890419 17.69377052 -19.33137875 H 16.90385820 18.39854490 -16.34745869 O 17.00060100 18.88151378 -17.19969352 H 17.39685645 16.92211534 -19.91977015 O 17.59072541 16.49792475 -16.14369333 C 17.72061077 17.99837219 -18.05789326 C 18.01847033 16.70858867 -17.27019569 H 18.74416847 19.60846084 -19.07214330 O 18.77590768 15.82557524 -17.98007340 C 19.01867214 18.69134705 -18.53506251 H 18.91852303 15.04880751 -17.39897886 H 19.55382427 18.03355831 -19.23783723 C 19.96819542 19.01836802 -17.40061681 O 20.14734363 18.31968246 -16.41004970 O 20.63628992 20.18423634 -17.64075908 H 21.12024994 20.67299023 -15.65295323 C 21.61770969 20.54006169 -16.62216376 H 22.06292642 21.47726248 -16.97012277 H 22.37486074 19.74956349 -16.53505024 3 Lattice="10.004261399999999 0.0 0.0 0.0 10.004261399999999 0.0 0.0 0.0 10.004261399999999" Properties=species:S:1:pos:R:3 dft_energy_ryd=-44.03354389 molecule_idx=3240 crystal_idx=2820 pbc="F F F" H 4.75005992 4.40548725 -5.46482656 O 4.80383800 5.31892526 -5.13274477 H 5.44610208 5.27558750 -4.40242869 17 Lattice="26.17571376 0.0 0.0 0.0 26.17571376 0.0 0.0 0.0 26.17571376" Properties=species:S:1:pos:R:3 dft_energy_ryd=-261.08852388 molecule_idx=3241 crystal_idx=2821 pbc="F F F" O 10.74166236 14.33607229 -12.76207331 H 11.59367027 12.86413425 -10.61790645 C 11.86138005 14.18207882 -12.27200349 S 11.99700278 11.36219015 -12.38256474 C 12.26142495 12.92264104 -11.48899291 O 12.53463322 12.15433727 -15.52789042 H 12.63743101 16.00622703 -12.83616731 N 12.84043111 15.14382277 -12.34036865 H 13.29904864 12.96451586 -11.11905107 C 13.41275590 12.24685252 -14.66935969 C 13.47715318 11.33140583 -13.43849457 H 13.52731811 10.29928913 -13.81223931 H 13.76664826 14.99675997 -11.95849949 H 14.37277941 11.51629248 -12.82297063 H 14.48569964 13.75986824 -15.56812626 N 14.43707216 13.16207771 -14.74841754 H 15.19044557 13.18799118 -14.07143077