27 Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:forces:R:3 dihedrals="291.03 219.0 232.09" energy=-17656.671736882017 pbc="F F F" C -0.78302276 1.02533480 -3.07427947 -0.24971324 3.45123737 0.82804529 C -0.40266256 1.62424322 -1.78319010 -3.22635185 -2.18241605 1.34667399 C -0.04188863 1.63927993 -4.12949914 0.71651481 -1.38099971 0.14498530 H -1.89824592 0.52615761 -3.09940281 3.46355151 0.90518032 -0.19065683 C 0.47525176 2.63952090 -1.48556778 1.23483869 -1.28003220 -3.21555777 O -1.16348164 1.18113660 -0.70357663 1.84329475 -1.52365915 0.77925071 N 0.78944947 3.21790465 -0.29049818 0.00279068 0.23574583 1.28437344 N 1.26647934 2.91705697 -2.53859319 1.88198557 1.83378068 0.81660908 H 1.77625000 3.49464634 -0.15816632 -1.32855321 0.06925868 -0.16468360 H 0.05636964 3.47891577 0.38516473 0.92508695 -0.33345148 -0.68445461 C 1.15373156 2.47556446 -3.74439860 -2.13954226 -0.29694430 -3.34077107 H 1.85942187 2.99270348 -4.58966788 -1.72435271 -1.70681382 2.11828158 H -0.29856043 1.29365818 -5.17891605 0.71930715 0.88030400 1.11735278 C -0.33086644 0.40877219 0.40695163 -5.71318760 0.61037331 -1.51872329 C -1.35439329 -0.73489683 0.79183131 0.84945449 1.92149112 -2.72435954 H -0.49982414 1.16432826 1.15961214 1.19927430 -0.13995220 0.79164208 H 0.65889115 0.13516879 0.14853633 1.04072465 -0.06600084 -0.54958754 C -2.29904438 -1.35655639 -0.08046959 -0.01281244 0.65038774 2.06528175 C -1.59468024 -0.83087215 2.09431560 -1.58137205 -3.27701486 5.05386065 C -3.42632960 -2.02465383 0.46558024 1.45212416 0.59784424 -5.00882378 H -2.31894424 -1.09871951 -1.13013515 0.25313907 -0.11327922 -0.14448284 C -3.54478598 -2.40950268 1.77422133 -1.62015058 -0.58356548 3.43213494 H -3.96782552 -2.17778053 -0.50124046 -1.17199392 -0.94077541 1.83643951 C -2.57192588 -1.84101699 2.60510679 1.44615593 2.13163367 -2.23989016 H -4.48013659 -2.99306503 2.31861542 2.65369154 1.34484556 -1.97289787 H -2.40729288 -2.06262738 3.61842282 -0.58377021 -0.38156071 1.54252422 H -1.03481661 -0.32463375 2.93941170 -0.33013419 -0.42561710 -1.40256642 27 Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:forces:R:3 dihedrals="282.61 215.58 226.44" energy=-17657.799217574957 pbc="F F F" C -0.91380974 1.47196906 -3.05614578 -0.51520010 -1.01030469 2.58913096 C -0.44591490 1.70410528 -1.72417409 -1.70579283 1.97889458 -1.23305066 C -0.04117272 1.73959309 -4.12620819 -2.81874766 -1.44561824 -1.64588634 H -1.93547406 0.95629950 -2.99351995 1.59208832 0.67433313 -0.98755301 C 0.55070312 2.78007964 -1.62329442 -1.34934513 -2.70700825 0.59794147 O -1.33289836 1.29042098 -0.68711526 1.01515501 -0.14341029 -1.70524819 N 0.74948060 3.44556375 -0.39163725 -4.47727504 -1.99871309 0.22741667 N 1.35579559 2.96706364 -2.66197767 0.13223760 0.22614896 2.20048268 H 1.27872818 4.21031644 -0.63915578 1.51292130 2.72084268 0.03413212 H -0.25704226 3.69808542 0.02295658 3.18451126 -0.46031080 -1.13193044 C 1.13227011 2.28891939 -3.77748666 0.25809637 1.12315965 1.05321193 H 2.01137412 2.16575995 -4.28340017 2.05406254 0.16828651 -2.50387521 H -0.29437817 1.51213999 -5.21174280 0.42823883 -0.02248712 1.62967456 C -0.65670681 0.47795573 0.28907720 2.10416540 -1.73768530 -2.28974858 C -1.53758896 -0.63078045 0.85296618 -0.17410186 1.23795930 4.61338940 H -0.19320966 1.29050003 0.80778298 0.50334986 -0.48534607 2.20688331 H 0.26330634 -0.15023141 -0.21379825 -2.00059266 1.67604073 0.78811695 C -2.28286227 -1.43181276 0.03411296 0.34504647 -0.04948076 -0.59347070 C -1.64054175 -0.92739611 2.26984398 -1.71138025 -2.01570364 -1.30215797 C -3.04399225 -2.47473824 0.42563897 -0.27539410 0.46899416 2.32447599 H -2.13748075 -1.34767608 -0.97992940 0.34094337 0.61091786 -2.67192096 C -3.21898103 -2.68434210 1.83467927 0.60554156 -0.12718316 -3.98353193 H -3.41359852 -3.15011527 -0.33128418 -0.49170582 -0.18622559 0.12314136 C -2.51449767 -2.01544758 2.77456773 2.27692795 1.72515259 -0.68629419 H -3.68999055 -3.59428953 1.85821253 -1.64178127 -2.28914379 1.91431643 H -2.45587315 -2.48314741 3.77573879 -0.00058605 1.04887985 -0.29388271 H -1.00900421 -0.49325160 2.99141972 0.80861693 1.01901080 0.72623710 27 Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:forces:R:3 dihedrals="263.79 224.4 249.74" energy=-17656.59386410064 pbc="F F F" C -0.92424231 1.24335614 -2.87817013 -1.47621797 -2.54373973 2.11510806 C -0.53102731 1.67792576 -1.63724636 -1.58894513 2.60544942 0.89553397 C -0.01050420 1.34650096 -3.84983615 -0.02433337 0.30123234 -2.07202570 H -1.90127512 0.63473508 -2.86660643 1.76424393 0.74376038 -0.45601224 C 0.29364305 2.76094201 -1.58080759 3.38336713 2.77973083 -1.13209949 O -1.28414246 1.41478764 -0.57915120 -1.26262520 -2.49134728 1.85452337 N 0.53706285 3.84530603 -0.64656416 1.54516871 0.18034715 -0.12852629 N 1.12103011 2.97854503 -2.62446891 0.40183732 1.00717491 0.49741202 H 1.34329254 4.40779888 -1.09260530 -0.75312023 -2.13038022 0.96224873 H -0.08830341 4.60282050 -0.81467448 -2.07051207 0.08413786 0.37188890 C 1.04034811 2.29390858 -3.70985491 -3.57644614 -2.90087554 1.48374430 H 1.63863692 2.56112600 -4.45991135 2.81532409 0.69972273 -3.24494975 H -0.35226023 0.70277605 -4.63357188 0.96872095 0.28003661 -1.70763581 C -0.63038268 0.41500571 0.26046956 -0.36957860 2.03053708 2.14074632 C -1.42441127 -0.71338795 0.81592974 -0.69504409 -0.42854507 -4.90821691 H -0.30590103 1.06691671 1.10837226 0.52668042 -0.89041989 -0.45622770 H 0.15562993 -0.13061861 -0.18587940 1.64588475 0.40520093 -1.31273609 C -1.90150805 -1.69755548 -0.14955990 -1.46576568 0.40601744 5.35572609 C -1.65845162 -0.74150148 2.11582589 -3.02224286 2.24319346 6.41619263 C -2.80804529 -2.68840012 0.43304637 4.30455397 3.78604362 -0.38675840 H -1.48498892 -1.46501650 -1.08488777 -0.23502906 -0.67760101 -1.92618543 C -2.97939751 -2.71780765 1.81494157 -0.68172282 1.86678684 -0.49390281 H -3.10640114 -3.51790712 -0.08333157 -1.01113682 -2.04237427 -1.77700742 C -2.61483045 -1.60764172 2.67047335 0.57150546 -4.55738968 0.36031205 H -3.54955177 -3.61650665 1.95690125 -0.50332850 -0.11584475 1.84499823 H -2.79542847 -1.80198802 3.79945945 0.28650435 1.05060957 -1.99394771 H -1.47823606 0.14184535 2.89910217 0.52225745 -1.69146375 -2.30220292 27 Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:forces:R:3 dihedrals="266.61 230.13 270.18" energy=-17657.70654280014 pbc="F F F" C -1.05016292 1.19906008 -2.83001409 1.78975306 0.47042881 -0.15849476 C -0.75192781 1.88433855 -1.67251227 -0.49504210 1.12791036 -0.53218545 C -0.04663365 1.31527632 -3.87329751 -1.11019739 -1.23822634 -1.01564819 H -1.91591737 0.53430755 -2.81718328 0.20515892 0.04816345 -0.46035384 C 0.34484697 2.82017735 -1.73017755 -0.28892037 0.54016887 3.82758571 O -1.46992602 1.75326486 -0.46805121 1.12793247 -2.40653897 -0.37793123 N 0.62528284 3.51150867 -0.53395514 -3.31465424 -2.80456782 -0.11875468 N 1.19437382 2.95552033 -2.68390601 0.86607521 0.38008142 -0.19787449 H 1.17108806 4.34519994 -0.55264920 -0.10516872 0.54854274 0.06104804 H -0.25102381 3.30250037 0.03271195 1.96005009 1.66262369 -0.05275312 C 1.06235286 2.12943791 -3.70052077 0.06360172 0.05417694 -1.32134577 H 1.95078677 2.27240239 -4.33567186 -0.86550959 -0.84170904 -0.70149501 H -0.18139438 0.74058315 -4.83399159 0.23737089 0.56785285 1.17796750 C -0.74339113 0.57754239 0.22462333 2.15720297 -1.07099123 -1.99318811 C -1.30710526 -0.68063596 0.84343612 -2.90743892 0.15279441 -0.95055421 H -0.31513185 1.04072888 1.08527564 1.33965817 0.86067833 0.17023533 H 0.00472664 0.14530539 -0.64246836 -1.33057862 1.59524631 2.59331664 C -1.76002181 -1.68598279 -0.03571293 -1.78130093 -2.09394698 4.42591658 C -1.67515194 -0.69732229 2.21472707 1.06204108 -1.33969919 -2.27434744 C -2.62484235 -2.83022780 0.33941252 1.73964100 5.16782922 1.47589922 H -1.44293314 -1.53383952 -0.96812447 1.03107995 0.17460104 -4.29321950 C -3.04725781 -2.65408953 1.70034395 1.37812025 -0.49541303 -3.50217119 H -3.08794627 -3.36884536 -0.47914119 -0.05724389 -0.58532962 0.45235905 C -2.46916782 -1.74083816 2.58411165 -3.52137239 -1.11020827 3.39477255 H -3.91079977 -3.18649595 1.92993869 -1.29003432 -1.25207474 1.27728312 H -3.04895694 -1.85008166 3.63686369 2.08669941 0.74106428 -2.13735160 H -1.15097264 -0.04894356 2.85375515 0.02307629 1.14654250 1.23128483