#MD System 2.0 @Title amorphous(poly(Untitled)) @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} FFAtomType string {{}} FFCharge double 0.0 Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 WyckoffPosition int -1 @end @data 6 {} C 0.0 {-0.0103499091739 0.0940106095262 0.815203026414} Untitled_1::C1 1 1 1 {} H 0.0 {0.047897941017 0.25566924552 0.726576798926} Untitled_1::H1 2 1 6 {} C 0.0 {0.00741399045911 0.169762273626 0.802187050066} Untitled_1::C2 3 1 6 {} C 0.0 {0.0375057510235 0.195405304572 0.734489671966} Untitled_1::C3 4 1 6 {} C 0.0 {0.00561417757322 0.0381973557777 0.76197504479} Untitled_1::C4 5 1 1 {} H 0.0 {-0.00586483150881 0.978051346398 0.772043730185} Untitled_1::H3 6 1 6 {} C 0.0 {0.0417934103032 0.063586195945 0.695157480997} Untitled_1::C5 7 1 6 {} C 0.0 {0.0547287113751 0.140623045166 0.680158498957} Untitled_1::C6 8 1 1 {} H 0.0 {0.0802544048873 0.154803398678 0.625474170366} Untitled_1::H5 9 1 6 {} C 0.0 {0.00254575974489 0.212412855529 0.873372678935} Untitled_1::C7 10 1 6 {} C 0.0 {-0.0367675768596 0.0881486467191 0.894618818955} Untitled_1::C8 11 1 7 {} N 0.0 {-0.0210858746109 0.159758751574 0.930389875048} Untitled_1::N1 12 1 8 {} O 0.0 {0.0217712691673 0.278721010328 0.881826652197} Untitled_1::O1 13 1 8 {} O 0.0 {-0.0675301719659 0.0331023947643 0.925009799607} Untitled_1::O2 14 1 8 {} O 0.0 {0.0697945314196 0.0144910661172 0.641010762526} Untitled_1::O3 15 1 6 {} C 0.0 {0.0193387058167 0.963726857568 0.608376905426} Untitled_1::C9 16 1 1 {} H 0.0 {0.0275613681528 0.814241823624 0.487625447304} Untitled_1::H6 17 1 6 {} C 0.0 {0.050328707227 0.910256826203 0.558626899062} Untitled_1::C10 18 1 1 {} H 0.0 {0.110564306066 0.914478386884 0.543604560085} Untitled_1::H7 19 1 6 {} C 0.0 {0.00264994183458 0.855034138544 0.527478025211} Untitled_1::C11 20 1 6 {} C 0.0 {0.941413115302 0.966515874711 0.622369032973} Untitled_1::C12 21 1 1 {} H 0.0 {0.916296777091 0.0119285661775 0.656187743202} Untitled_1::H9 22 1 6 {} C 0.0 {0.895085742526 0.911056147009 0.590816124584} Untitled_1::C13 23 1 1 {} H 0.0 {0.834081255406 0.914790834467 0.601034389093} Untitled_1::H10 24 1 6 {} C 0.0 {0.924272889327 0.853645074114 0.544229420183} Untitled_1::C14 25 1 6 {} C 0.0 {0.868722021 0.799098916407 0.505809578771} Untitled_1::C15 26 1 6 {} C 0.0 {0.846614824102 0.834372893158 0.429005569001} Untitled_1::C16 27 1 1 {} H 0.0 {0.693623072081 0.858514825564 0.311945714795} Untitled_1::H11 28 1 6 {} C 0.0 {0.771781439458 0.832014235302 0.402640000424} Untitled_1::C17 29 1 1 {} H 0.0 {0.726512057652 0.812263383064 0.439758446316} Untitled_1::H12 30 1 6 {} C 0.0 {0.752660329938 0.858292674116 0.330560998686} Untitled_1::C18 31 1 6 {} C 0.0 {0.90044048221 0.869130296053 0.381539030101} Untitled_1::C19 32 1 1 {} H 0.0 {0.958454531863 0.87794702921 0.401949131123} Untitled_1::H13 33 1 6 {} C 0.0 {0.882842426522 0.893466774338 0.308075163921} Untitled_1::C20 34 1 1 {} H 0.0 {0.928605318568 0.917830665304 0.274505269906} Untitled_1::H14 35 1 6 {} C 0.0 {0.808645590304 0.884475666672 0.28080200406} Untitled_1::C21 36 1 8 {} O 0.0 {0.782058682808 0.90938340172 0.210318606268} Untitled_1::O4 37 1 6 {} C 0.0 {0.793129415456 0.878794324856 0.139453385572} Untitled_1::C22 38 1 1 {} H 0.0 {0.710301859475 0.897878919663 0.965682241972} Untitled_1::H15 39 1 6 {} C 0.0 {0.749053172093 0.907884555214 0.0821667982967} Untitled_1::C23 40 1 1 {} H 0.0 {0.706141648774 0.948488585245 0.0996234120284} Untitled_1::H16 41 1 6 {} C 0.0 {0.749277629423 0.875463708652 0.00793528463121} Untitled_1::C24 42 1 6 {} C 0.0 {0.823651607861 0.802413194759 0.130974894291} Untitled_1::C25 43 1 1 {} H 0.0 {0.871529505638 0.792259267513 0.167543829519} Untitled_1::H17 44 1 6 {} C 0.0 {0.840463709657 0.781693973431 0.0507097177668} Untitled_1::C26 45 1 6 {} C 0.0 {0.79139886777 0.812044510075 0.992721570583} Untitled_1::C27 46 1 6 {} C 0.0 {0.797736265919 0.785047377757 0.55583570776} Untitled_1::C28 47 1 6 {} C 0.0 {0.906141941474 0.721990216536 0.488231002411} Untitled_1::C29 48 1 6 {} C 0.0 {0.897702775784 0.744411301405 0.0138045000842} Untitled_1::C30 49 1 6 {} C 0.0 {0.813266159684 0.779152675339 0.91881674599} Untitled_1::C31 50 1 7 {} N 0.0 {0.878394328552 0.732850886538 0.93481804732} Untitled_1::N2 51 1 1 {} H 0.0 {0.813886324668 0.768985937113 0.614156069186} Untitled_1::H18 52 1 1 {} H 0.0 {0.763445858234 0.73851788457 0.5318584667} Untitled_1::H19 53 1 1 {} H 0.0 {0.760705277274 0.835374260364 0.558988238257} Untitled_1::H20 54 1 1 {} H 0.0 {0.954977342864 0.728109754322 0.449836158844} Untitled_1::H21 55 1 1 {} H 0.0 {0.86531990483 0.684234059421 0.459797488982} Untitled_1::H22 56 1 1 {} H 0.0 {0.926320586559 0.694018655827 0.540376247376} Untitled_1::H23 57 1 8 {} O 0.0 {0.78385045336 0.788369816991 0.855524220746} Untitled_1::O5 58 1 8 {} O 0.0 {0.972045141485 0.732350871042 0.0361329579182} Untitled_1::O6 59 1 6 {} C 0.0 {0.89716744497 0.66520136731 0.894224617353} Untitled_1::C32 60 1 1 {} H 0.0 {0.856379411621 0.571294042783 0.728338057598} Untitled_1::H24 61 1 6 {} C 0.0 {0.86792213645 0.652115090128 0.820638853304} Untitled_1::C33 62 1 1 {} H 0.0 {0.831329344827 0.694714533006 0.794145997693} Untitled_1::H25 63 1 6 {} C 0.0 {0.881820239757 0.582975115774 0.7839037106} Untitled_1::C34 64 1 6 {} C 0.0 {0.941484818582 0.607691263829 0.928583003513} Untitled_1::C35 65 1 1 {} H 0.0 {0.962369412529 0.614397753233 -0.01344692685} Untitled_1::H26 66 1 6 {} C 0.0 {0.957668589154 0.540367743734 0.889767869643} Untitled_1::C36 67 1 1 {} H 0.0 {-0.00744406755318 0.497223704863 0.917271247258} Untitled_1::H27 68 1 6 {} C 0.0 {0.927902100186 0.527559399288 0.817475350715} Untitled_1::C37 69 1 8 {} O 0.0 {0.944034139424 0.461900292539 0.77555029805} Untitled_1::O7 70 1 6 {} C 0.0 {0.908269763685 0.394003529123 0.795840403652} Untitled_1::C38 71 1 1 {} H 0.0 {0.842850651939 0.290048055517 0.944376001946} Untitled_1::H28 72 1 6 {} C 0.0 {0.887110862904 0.37590496921 0.86986561505} Untitled_1::C39 73 1 1 {} H 0.0 {0.899022332306 0.414879065242 0.915927374111} Untitled_1::H29 74 1 6 {} C 0.0 {0.853145642361 0.305833704172 0.885324159073} Untitled_1::C40 75 1 6 {} C 0.0 {0.895179078333 0.341432060005 0.737926932886} Untitled_1::C41 76 1 1 {} H 0.0 {0.914483884285 0.35555004733 0.681249346142} Untitled_1::H30 77 1 6 {} C 0.0 {0.857694660191 0.273152884657 0.753287938645} Untitled_1::C42 78 1 1 {} H 0.0 {0.845086866815 0.233955375333 0.707173204521} Untitled_1::H31 79 1 6 {} C 0.0 {0.83546575213 0.254885828368 0.827218587416} Untitled_1::C43 80 1 6 {} C 0.0 {0.145887117089 0.1379563731 0.987740963537} Untitled_2::C1 81 1 1 {} H 0.0 {0.213486734139 0.202810943692 0.155607586042} Untitled_2::H1 82 1 6 {} C 0.0 {0.161329348913 0.138928764197 0.064961307835} Untitled_2::C2 83 1 6 {} C 0.0 {0.199319370272 0.201416862544 0.0953220454092} Untitled_2::C3 84 1 6 {} C 0.0 {0.163664410932 0.195703518193 0.937832179721} Untitled_2::C4 85 1 1 {} H 0.0 {0.150700446829 0.188017609158 0.878344139433} Untitled_2::H3 86 1 6 {} C 0.0 {0.207127072376 0.255473290223 0.966391621792} Untitled_2::C5 87 1 6 {} C 0.0 {0.223170342499 0.259089487802 0.045824326873} Untitled_2::C6 88 1 1 {} H 0.0 {0.256513668507 0.306604046368 0.0678624824915} Untitled_2::H5 89 1 6 {} C 0.0 {0.141653587312 0.0633908680821 0.0962642101325} Untitled_2::C7 90 1 6 {} C 0.0 {0.125290810777 0.0607144076396 0.964621096948} Untitled_2::C8 91 1 7 {} N 0.0 {0.118639166652 0.017261825675 0.0319856060967} Untitled_2::N1 92 1 8 {} O 0.0 {0.14520350604 0.0405630954597 0.162065210299} Untitled_2::O1 93 1 8 {} O 0.0 {0.12099553714 0.0380698686261 0.898325016579} Untitled_2::O2 94 1 8 {} O 0.0 {0.241823200014 0.309629989102 0.922183646479} Untitled_2::O3 95 1 6 {} C 0.0 {0.234916725298 0.317121243142 0.84316089932} Untitled_2::C9 96 1 1 {} H 0.0 {0.189527937397 0.234780563378 0.67411834283} Untitled_2::H6 97 1 6 {} C 0.0 {0.217201976094 0.261162201144 0.788956312064} Untitled_2::C10 98 1 1 {} H 0.0 {0.214141002214 0.201413052327 0.803626536984} Untitled_2::H7 99 1 6 {} C 0.0 {0.204580290871 0.281017635511 0.713056999862} Untitled_2::C11 100 1 6 {} C 0.0 {0.250034760634 0.390207191797 0.816330305981} Untitled_2::C12 101 1 1 {} H 0.0 {0.274946545792 0.432100158824 0.854319071553} Untitled_2::H9 102 1 6 {} C 0.0 {0.232788645258 0.409906778565 0.741599740071} Untitled_2::C13 103 1 1 {} H 0.0 {0.238867921763 0.469311992186 0.725423322187} Untitled_2::H10 104 1 6 {} C 0.0 {0.206030606519 0.357104271394 0.688530141056} Untitled_2::C14 105 1 6 {} C 0.0 {0.160852135278 0.384860223805 0.617242167505} Untitled_2::C15 106 1 6 {} C 0.0 {0.191949285396 0.357696077011 0.53909418917} Untitled_2::C16 107 1 1 {} H 0.0 {0.309556487386 0.426593791257 0.398606283667} Untitled_2::H11 108 1 6 {} C 0.0 {0.229153102112 0.408799543784 0.490046805681} Untitled_2::C17 109 1 1 {} H 0.0 {0.225797799757 0.469865349506 0.500261805023} Untitled_2::H12 110 1 6 {} C 0.0 {0.2772451565 0.38472332191 0.431282020858} Untitled_2::C18 111 1 6 {} C 0.0 {0.19178301138 0.281180167503 0.514467961478} Untitled_2::C19 112 1 1 {} H 0.0 {0.157243653216 0.238708399319 0.543761470131} Untitled_2::H13 113 1 6 {} C 0.0 {0.239286877977 0.255902530661 0.455620426686} Untitled_2::C20 114 1 1 {} H 0.0 {0.240578716338 0.196071658492 0.439448613597} Untitled_2::H14 115 1 6 {} C 0.0 {0.288508037262 0.307155787002 0.419521699388} Untitled_2::C21 116 1 8 {} O 0.0 {0.343981185822 0.280720958535 0.368695356443} Untitled_2::O4 117 1 6 {} C 0.0 {0.420314591535 0.276466880734 0.390042446054} Untitled_2::C22 118 1 1 {} H 0.0 {0.544706454279 0.30148403145 0.538884827389} Untitled_2::H15 119 1 6 {} C 0.0 {0.448011764266 0.293783107736 0.46253324182} Untitled_2::C23 120 1 1 {} H 0.0 {0.409100591453 0.3149612587 0.504562924615} Untitled_2::H16 121 1 6 {} C 0.0 {0.524698214204 0.285349878864 0.482492192578} Untitled_2::C24 122 1 6 {} C 0.0 {0.471249381756 0.252881503668 0.33348965558} Untitled_2::C25 123 1 1 {} H 0.0 {0.45255985307 0.243601426576 0.275580403139} Untitled_2::H17 124 1 6 {} C 0.0 {0.54662726734 0.243158144965 0.354364653242} Untitled_2::C26 125 1 6 {} C 0.0 {0.574015730624 0.258875565454 0.427146778963} Untitled_2::C27 126 1 6 {} C 0.0 {0.154175750156 0.47194354892 0.618570508957} Untitled_2::C28 127 1 6 {} C 0.0 {0.0809595471595 0.354480304207 0.636502012793} Untitled_2::C29 128 1 6 {} C 0.0 {0.61229728175 0.223309456396 0.305682387551} Untitled_2::C30 129 1 6 {} C 0.0 {0.657813369627 0.255198457441 0.425464666195} Untitled_2::C31 130 1 7 {} N 0.0 {0.678873378615 0.231286688056 0.350616851115} Untitled_2::N2 131 1 1 {} H 0.0 {0.127923451876 0.490012376524 0.672235811976} Untitled_2::H18 132 1 1 {} H 0.0 {0.116541844698 0.490917284272 0.572825353699} Untitled_2::H19 133 1 1 {} H 0.0 {0.208613181881 0.501852003996 0.612459010614} Untitled_2::H20 134 1 1 {} H 0.0 {0.0713129192523 0.296618768803 0.615087815827} Untitled_2::H21 135 1 1 {} H 0.0 {0.037843741653 0.392102647208 0.613669113192} Untitled_2::H22 136 1 1 {} H 0.0 {0.073235230265 0.355328353316 0.698411081961} Untitled_2::H23 137 1 8 {} O 0.0 {0.701971022647 0.272729663849 0.476779019455} Untitled_2::O5 138 1 8 {} O 0.0 {0.610322151454 0.203617723795 0.23831052137} Untitled_2::O6 139 1 6 {} C 0.0 {0.75483845657 0.228465599194 0.321651535261} Untitled_2::C32 140 1 1 {} H 0.0 {0.850160377289 0.220450150552 0.152310383594} Untitled_2::H24 141 1 6 {} C 0.0 {0.769016269746 0.225514479013 0.243206633522} Untitled_2::C33 142 1 1 {} H 0.0 {0.721753303731 0.224805989469 0.203811343832} Untitled_2::H25 143 1 6 {} C 0.0 {0.842584477736 0.224234335154 0.213763500269} Untitled_2::C34 144 1 6 {} C 0.0 {0.817814361174 0.232617915054 0.370369692599} Untitled_2::C35 145 1 1 {} H 0.0 {0.809207069981 0.239517608619 0.431006331712} Untitled_2::H26 146 1 6 {} C 0.0 {0.890994516403 0.231853734019 0.340792162708} Untitled_2::C36 147 1 1 {} H 0.0 {0.940653026721 0.235681842324 0.377018897776} Untitled_2::H27 148 1 6 {} C 0.0 {0.904280973867 0.227045999138 0.263165823725} Untitled_2::C37 149 1 8 {} O 0.0 {0.980499914026 0.226280656826 0.2411159923} Untitled_2::O7 150 1 6 {} C 0.0 {0.992203379403 0.206682935145 0.165721170119} Untitled_2::C38 151 1 1 {} H 0.0 {0.978500317747 0.0567545819408 0.0464350324267} Untitled_2::H28 152 1 6 {} C 0.0 {0.98544316485 0.131995227131 0.141892595314} Untitled_2::C39 153 1 1 {} H 0.0 {-0.0189392894944 0.0884594136595 0.185636188802} Untitled_2::H29 154 1 6 {} C 0.0 {0.981574442371 0.115432008374 0.0644195843029} Untitled_2::C40 155 1 6 {} C 0.0 {0.0096316741479 0.262007284409 0.11273205345} Untitled_2::C41 156 1 1 {} H 0.0 {0.0269693806549 0.316978806566 0.134091103965} Untitled_2::H30 157 1 6 {} C 0.0 {0.00333265376311 0.247183731592 0.0355594292446} Untitled_2::C42 158 1 1 {} H 0.0 {0.0131180535516 0.291547088624 -0.00578326511882} Untitled_2::H31 159 1 6 {} C 0.0 {-0.0160421399761 0.174054114321 0.0102839481065} Untitled_2::C43 160 1 6 {} C 0.0 {0.100282972763 0.442915190836 0.12065067344} Untitled_3::C1 161 1 1 {} H 0.0 {0.0692497200566 0.395883015937 0.933665516372} Untitled_3::H1 162 1 6 {} C 0.0 {0.0614973105089 0.423971731841 0.0541149049942} Untitled_3::C2 163 1 6 {} C 0.0 {0.0972115619986 0.417625893813 0.984391931736} Untitled_3::C3 164 1 6 {} C 0.0 {0.175234021419 0.467490330668 0.12041850661} Untitled_3::C4 165 1 1 {} H 0.0 {0.204412786765 0.488396727786 0.171112853424} Untitled_3::H3 166 1 6 {} C 0.0 {0.205080882089 0.476775534076 0.0472249335332} Untitled_3::C5 167 1 6 {} C 0.0 {0.17028877993 0.445931235283 0.982392550783} Untitled_3::C6 168 1 1 {} H 0.0 {0.197055691838 0.45302358899 0.927569004288} Untitled_3::H5 169 1 6 {} C 0.0 {0.981308159421 0.418469090969 0.0709164603117} Untitled_3::C7 170 1 6 {} C 0.0 {0.0447963947605 0.439582073624 0.183513964145} Untitled_3::C8 171 1 7 {} N 0.0 {0.971940832456 0.428994435475 0.149675595903} Untitled_3::N1 172 1 8 {} O 0.0 {0.930138514561 0.406890423436 0.023681300156} Untitled_3::O1 173 1 8 {} O 0.0 {0.0591434672167 0.443784511501 0.252405838573} Untitled_3::O2 174 1 8 {} O 0.0 {0.262977973445 0.528959146129 0.035581712687} Untitled_3::O3 175 1 6 {} C 0.0 {0.236144714496 0.574419314593 0.974939277006} Untitled_3::C9 176 1 1 {} H 0.0 {0.0885231200434 0.687058991502 0.927062530395} Untitled_3::H6 177 1 6 {} C 0.0 {0.169310742596 0.616383182102 0.982595371935} Untitled_3::C10 178 1 1 {} H 0.0 {0.13797955058 0.615988880176 0.0360169347121} Untitled_3::H7 179 1 6 {} C 0.0 {0.140457958644 0.654147142516 0.919483212491} Untitled_3::C11 180 1 6 {} C 0.0 {0.267169606539 0.561721942994 0.904119232397} Untitled_3::C12 181 1 1 {} H 0.0 {0.31238089789 0.519820864574 0.900692323067} Untitled_3::H9 182 1 6 {} C 0.0 {0.236261388127 0.597163612974 0.840702361288} Untitled_3::C13 183 1 1 {} H 0.0 {0.258803500157 0.583916718741 0.784590263369} Untitled_3::H10 184 1 6 {} C 0.0 {0.176028508887 0.648477365581 0.848049553288} Untitled_3::C14 185 1 6 {} C 0.0 {0.157611684315 0.703400652447 0.782872773652} Untitled_3::C15 186 1 6 {} C 0.0 {0.210256740421 0.771707058304 0.801536790724} Untitled_3::C16 187 1 1 {} H 0.0 {0.220092311194 0.911619817726 0.934240016995} Untitled_3::H11 188 1 6 {} C 0.0 {0.194539689091 0.816997946754 0.865202719619} Untitled_3::C17 189 1 1 {} H 0.0 {0.146953284872 0.803366131021 0.902583419856} Untitled_3::H12 190 1 6 {} C 0.0 {0.239253220526 0.87918442649 0.885262353046} Untitled_3::C18 191 1 6 {} C 0.0 {0.277426916722 0.789253137529 0.762114233278} Untitled_3::C19 192 1 1 {} H 0.0 {0.296868862428 0.753555037137 0.715440950006} Untitled_3::H13 193 1 6 {} C 0.0 {0.323344932115 0.851329119588 0.781961999309} Untitled_3::C20 194 1 1 {} H 0.0 {0.376305855346 0.862969889392 0.751829336125} Untitled_3::H14 195 1 6 {} C 0.0 {0.304063661304 0.897614507917 0.843144111908} Untitled_3::C21 196 1 8 {} O 0.0 {0.345299550134 -0.0347443407764 0.857864759473} Untitled_3::O4 197 1 6 {} C 0.0 {0.410684128679 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{0.290475430855 0.994302709714 0.0371813488252} Untitled_5::C23 360 1 1 {} H 0.0 {0.258878969765 0.970652917635 -0.00983736169271} Untitled_5::H16 361 1 6 {} C 0.0 {0.306408446954 0.950609749782 0.100978386064} Untitled_5::C24 362 1 6 {} C 0.0 {0.356714778516 0.105649153336 0.0856664225783} Untitled_5::C25 363 1 1 {} H 0.0 {0.37668212328 0.163953183426 0.0819148410067} Untitled_5::H17 364 1 6 {} C 0.0 {0.372962213368 0.0611832278335 0.14851343724} Untitled_5::C26 365 1 6 {} C 0.0 {0.349162112887 0.986106702124 0.157241425575} Untitled_5::C27 366 1 6 {} C 0.0 {0.560839848291 0.185028290746 0.756653494101} Untitled_5::C28 367 1 6 {} C 0.0 {0.483644504783 0.112784543516 0.662840815151} Untitled_5::C29 368 1 6 {} C 0.0 {0.423661824621 0.0809211918341 0.211963034316} Untitled_5::C30 369 1 6 {} C 0.0 {0.383729342954 0.956003453644 0.227566264618} Untitled_5::C31 370 1 7 {} N 0.0 {0.429122034547 0.0152258599209 0.258072384887} Untitled_5::N2 371 1 1 {} H 0.0 {0.603566403271 0.20597660016 0.715801677691} Untitled_5::H18 372 1 1 {} H 0.0 {0.579188155544 0.12806950884 0.775347787728} Untitled_5::H19 373 1 1 {} H 0.0 {0.562321774704 0.22234357951 0.806747501272} Untitled_5::H20 374 1 1 {} H 0.0 {0.428534823016 0.100480259406 0.636049291964} Untitled_5::H21 375 1 1 {} H 0.0 {0.505384022467 0.0595661490942 0.687914438536} Untitled_5::H22 376 1 1 {} H 0.0 {0.521962309572 0.12894006923 0.615898380445} Untitled_5::H23 377 1 8 {} O 0.0 {0.377911727837 0.892366874713 0.255431525157} Untitled_5::O5 378 1 8 {} O 0.0 {0.457009580759 0.141085024591 0.220596581364} Untitled_5::O6 379 1 6 {} C 0.0 {0.486381559701 0.00312194859892 0.313703451039} Untitled_5::C32 380 1 1 {} H 0.0 {0.526842742233 0.903238685743 0.475610610323} Untitled_5::H24 381 1 6 {} C 0.0 {0.474732956544 0.953933701061 0.375364824688} Untitled_5::C33 382 1 1 {} H 0.0 {0.420945568091 0.92426134829 0.38242448268} Untitled_5::H25 383 1 6 {} C 0.0 {0.533068202849 0.942425696368 0.427642763308} Untitled_5::C34 384 1 6 {} C 0.0 {0.556737595118 0.0386757614145 0.303594426228} Untitled_5::C35 385 1 1 {} H 0.0 {0.566353283432 0.0745574429755 0.254199718698} Untitled_5::H26 386 1 6 {} C 0.0 {0.614645654275 0.0291439569016 0.356675084879} Untitled_5::C36 387 1 1 {} H 0.0 {0.669468358313 0.0571075781862 0.34781211427} Untitled_5::H27 388 1 6 {} C 0.0 {0.601692750277 0.981767711759 0.41933648287} Untitled_5::C37 389 1 8 {} O 0.0 {0.65470489564 0.968059673428 0.475798246406} Untitled_5::O7 390 1 6 {} C 0.0 {0.710893252262 0.0219814082034 0.490936184676} Untitled_5::C38 391 1 1 {} H 0.0 {0.895503813256 0.0601779990204 0.451627457954} Untitled_5::H28 392 1 6 {} C 0.0 {0.781097692826 0.0180202356449 0.454708398876} Untitled_5::C39 393 1 1 {} H 0.0 {0.789909926866 0.980009452558 0.406832674344} Untitled_5::H29 394 1 6 {} C 0.0 {0.840027528988 0.0647800666852 0.478099115071} Untitled_5::C40 395 1 6 {} C 0.0 {0.697723136489 0.0748950322177 0.54851808025} Untitled_5::C41 396 1 1 {} H 0.0 {0.641090782472 0.0791606258725 0.573803210861} Untitled_5::H30 397 1 6 {} C 0.0 {0.75606489476 0.123422637777 0.571015490491} Untitled_5::C42 398 1 1 {} H 0.0 {0.744420926399 0.167226553256 0.612843609739} Untitled_5::H31 399 1 6 {} C 0.0 {0.827220627828 0.119278907018 0.534671242304} Untitled_5::C43 400 1 6 {} C 0.0 {0.777233189506 0.0691106923266 0.121695576691} Untitled_6::C1 401 1 1 {} H 0.0 {0.792099410558 0.0150933334381 0.935026795443} Untitled_6::H1 402 1 6 {} C 0.0 {0.807176747996 0.0383879754359 0.0544354050472} Untitled_6::C2 403 1 6 {} C 0.0 {0.768345699034 0.0419541107336 -0.0144310881738} Untitled_6::C3 404 1 6 {} C 0.0 {0.705186065568 0.101659796455 0.122458052522} Untitled_6::C4 405 1 1 {} H 0.0 {0.676556026126 0.121834473038 0.173594871917} Untitled_6::H3 406 1 6 {} C 0.0 {0.6670605661 0.105845325319 0.0528185897938} Untitled_6::C5 407 1 6 {} C 0.0 {0.696260966563 0.0752175611714 -0.0149779863763} Untitled_6::C6 408 1 1 {} H 0.0 {0.662579273213 0.0785316470043 0.93271262483} Untitled_6::H5 409 1 6 {} C 0.0 {0.874687002705 -0.00871447771104 0.0754499767068} Untitled_6::C7 410 1 6 {} C 0.0 {0.828188501099 0.0477719385414 0.186877573207} Untitled_6::C8 411 1 7 {} N 0.0 {0.886733927369 0.00555674408096 0.152986631507} Untitled_6::N1 412 1 8 {} O 0.0 {0.911359320311 0.945329523404 0.0387672180854} Untitled_6::O1 413 1 8 {} O 0.0 {0.822048732249 0.0596778133746 0.254944449709} Untitled_6::O2 414 1 8 {} O 0.0 {0.600116885752 0.148444160467 0.0504592279107} Untitled_6::O3 415 1 6 {} C 0.0 {0.614901245402 0.224426078025 0.0340656806243} Untitled_6::C9 416 1 1 {} H 0.0 {0.527437413905 0.396061366489 0.0414898892204} Untitled_6::H6 417 1 6 {} C 0.0 {0.557993747464 0.278477595235 0.0465097765257} Untitled_6::C10 418 1 1 {} H 0.0 {0.503619948664 0.261408082716 0.0712008227876} Untitled_6::H7 419 1 6 {} C 0.0 {0.572865164977 0.355027296901 0.0306284058526} Untitled_6::C11 420 1 6 {} C 0.0 {0.685845036654 0.2464583961 0.00580606754684} Untitled_6::C12 421 1 1 {} H 0.0 {0.730853055787 0.205438458129 -0.00496733178526} Untitled_6::H9 422 1 6 {} C 0.0 {0.698944484462 0.322325952719 0.991194400366} Untitled_6::C13 423 1 1 {} H 0.0 {0.753592304462 0.339062580007 0.96813673319} Untitled_6::H10 424 1 6 {} C 0.0 {0.644422168487 0.378138723975 0.00320767494039} Untitled_6::C14 425 1 6 {} C 0.0 {0.666374356379 0.45869157389 0.978447157844} Untitled_6::C15 426 1 6 {} C 0.0 {0.656355891515 0.460258792301 0.892470585848} Untitled_6::C16 427 1 1 {} H 0.0 {0.75903480108 0.424339019611 0.731112137205} Untitled_6::H11 428 1 6 {} C 0.0 {0.718142472626 0.444356277104 0.845523416817} Untitled_6::C17 429 1 1 {} H 0.0 {0.773403260429 0.434175416673 0.870750350494} Untitled_6::H12 430 1 6 {} C 0.0 {0.710743551832 0.439685558494 0.767048563497} Untitled_6::C18 431 1 6 {} C 0.0 {0.584970588238 0.471145160395 0.859122281561} Untitled_6::C19 432 1 1 {} H 0.0 {0.534562725077 0.482766528025 0.89345150966} Untitled_6::H13 433 1 6 {} C 0.0 {0.576187423203 0.466967596112 0.780456517214} Untitled_6::C20 434 1 1 {} H 0.0 {0.519384259648 0.473133307643 0.756240712124} Untitled_6::H14 435 1 6 {} C 0.0 {0.639862061552 0.453309719785 0.734899446575} Untitled_6::C21 436 1 8 {} O 0.0 {0.636174923056 0.449698558894 0.655318270016} Untitled_6::O4 437 1 6 {} C 0.0 {0.620980354062 0.514925037296 0.61521524941} Untitled_6::C22 438 1 1 {} H 0.0 {0.529387153433 0.686692210634 0.622484727098} Untitled_6::H15 439 1 6 {} C 0.0 {0.58163834462 0.57768350325 0.64571548803} Untitled_6::C23 440 1 1 {} H 0.0 {0.565947980218 0.577800583217 0.705623576787} Untitled_6::H16 441 1 6 {} C 0.0 {0.561894457004 0.639150230159 0.599400263659} Untitled_6::C24 442 1 6 {} C 0.0 {0.647670408535 0.514999341987 0.539555996006} Untitled_6::C25 443 1 1 {} H 0.0 {0.680431051964 0.467160773621 0.517735738617} Untitled_6::H17 444 1 6 {} C 0.0 {0.628697706951 0.577337853691 0.495743588281} Untitled_6::C26 445 1 6 {} C 0.0 {0.583679793786 0.636629377076 0.523740719215} Untitled_6::C27 446 1 6 {} C 0.0 {0.747915009898 0.479671409167 0.00258737877598} Untitled_6::C28 447 1 6 {} C 0.0 {0.61258405904 0.514366326548 0.0146546428208} Untitled_6::C29 448 1 6 {} C 0.0 {0.648185578231 0.595046857429 0.415707756475} Untitled_6::C30 449 1 6 {} C 0.0 {0.563054105872 0.687125955363 0.46027573466} Untitled_6::C31 450 1 7 {} N 0.0 {0.603394671866 0.659850912914 0.395160495198} Untitled_6::N2 451 1 1 {} H 0.0 {0.750917762036 0.484135547719 0.0647957861538} Untitled_6::H18 452 1 1 {} H 0.0 {0.76626537291 0.534348301611 0.9781534439} Untitled_6::H19 453 1 1 {} H 0.0 {0.791190076729 0.438118736588 0.985858571229} Untitled_6::H20 454 1 1 {} H 0.0 {0.553505063477 0.497849079043 0.00571042307561} Untitled_6::H21 455 1 1 {} H 0.0 {0.620263597169 0.570404168019 0.988543062248} Untitled_6::H22 456 1 1 {} H 0.0 {0.622823979501 0.517911827761 0.0763135892778} Untitled_6::H23 457 1 8 {} O 0.0 {0.518094286821 0.740613708331 0.460827560901} Untitled_6::O5 458 1 8 {} O 0.0 {0.69513924375 0.56284170533 0.376040948204} Untitled_6::O6 459 1 6 {} C 0.0 {0.585059188541 0.680382261351 0.318972156175} Untitled_6::C32 460 1 1 {} H 0.0 {0.582650584732 0.598859882196 0.144661821784} Untitled_6::H24 461 1 6 {} C 0.0 {0.599559399007 0.628254054952 0.26083826472} Untitled_6::C33 462 1 1 {} H 0.0 {0.634152845786 0.577995955414 0.270762127761} Untitled_6::H25 463 1 6 {} C 0.0 {0.571636502798 0.641339115956 0.188210839702} Untitled_6::C34 464 1 6 {} C 0.0 {0.546519891425 0.748530297698 0.301366206457} Untitled_6::C35 465 1 1 {} H 0.0 {0.537852384618 0.791123093612 0.345099116064} Untitled_6::H26 466 1 6 {} C 0.0 {0.518849918722 0.76156063613 0.228583580548} Untitled_6::C36 467 1 1 {} H 0.0 {0.491112740297 0.815341469676 0.214534124359} Untitled_6::H27 468 1 6 {} C 0.0 {0.531335716686 0.707642070359 0.1718434743} Untitled_6::C37 469 1 8 {} O 0.0 {0.505986335431 0.72670088423 0.10031600199} Untitled_6::O7 470 1 6 {} C 0.0 {0.549668772812 0.697019940641 0.0356626914138} Untitled_6::C38 471 1 1 {} H 0.0 {0.421980290713 0.559189047428 0.971224493628} Untitled_6::H28 472 1 6 {} C 0.0 {0.506782148843 0.625220184755 0.0215639085034} Untitled_6::C39 473 1 1 {} H 0.0 {0.504921974745 0.586274440599 0.0692340929973} Untitled_6::H29 474 1 6 {} C 0.0 {0.456673004404 0.610340561163 0.966222917829} Untitled_6::C40 475 1 6 {} C 0.0 {0.539510393322 0.750993538953 0.968287729704} Untitled_6::C41 476 1 1 {} H 0.0 {0.58965092137 0.743107341311 0.930114222648} Untitled_6::H30 477 1 6 {} C 0.0 {0.477891284229 0.739186705272 0.911958845112} Untitled_6::C42 478 1 1 {} H 0.0 {0.485482818493 0.771148882881 0.858905138465} Untitled_6::H31 479 1 6 {} C 0.0 {0.441114401664 0.666009430899 0.90442921468} Untitled_6::C43 480 1 1 {} H 0.0 {0.805904446335 0.201152811184 0.838378606695} H_head 481 1 1 {} H 0.0 {0.928011409626 0.977952315576 0.183040985713} H_tail 482 1 @end @Columns Cell Constraints string {a b c A B G} Origin int {{0 0 0}} Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}} PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}} SpaceGroup string P1 SpaceGroupNumber int 1 ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}} ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}} @end @data {a b c A B G} {0 0 0} {17.56232992 17.56232992 17.56232992 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{17.56232992 0 0} {0 17.56232992 0} {0 0 17.56232992}} {{0.0569400532022 0 0} {0 0.0569400532022 0} {0 0 0.0569400532022}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 2 0 0 0 4 0 0 0 10 0 0 0 3 1 0 0 3 2 0 0 9 2 0 0 7 3 0 0 5 4 0 0 6 4 0 0 7 6 0 0 14 6 0 0 8 7 0 0 11 9 0 0 12 9 0 0 11 10 0 0 13 10 0 0 159 11 0 0 15 14 0 0 17 15 0 0 20 15 0 0 19 16 0 0 18 17 0 0 19 17 0 0 24 19 0 0 21 20 0 0 22 20 0 0 23 22 0 0 24 22 0 0 25 24 0 0 26 25 0 0 46 25 0 0 47 25 0 0 28 26 0 0 31 26 0 0 30 27 0 0 29 28 0 0 30 28 0 0 35 30 0 0 32 31 0 0 33 31 0 0 34 33 0 0 35 33 0 0 36 35 0 0 37 36 0 0 39 37 0 0 42 37 0 0 41 38 0 0 40 39 0 0 41 39 0 0 45 41 0 0 43 42 0 0 44 42 0 0 45 44 0 0 48 44 0 0 49 45 0 0 51 46 0 0 52 46 0 0 53 46 0 0 54 47 0 0 55 47 0 0 56 47 0 0 50 48 0 0 58 48 0 0 50 49 0 0 57 49 0 0 59 50 0 0 230 58 0 0 61 59 0 0 64 59 0 0 63 60 0 0 62 61 0 0 63 61 0 0 68 63 0 0 65 64 0 0 66 64 0 0 67 66 0 0 68 66 0 0 69 68 0 0 70 69 0 0 72 70 0 0 75 70 0 0 74 71 0 0 73 72 0 0 74 72 0 0 79 74 0 0 76 75 0 0 77 75 0 0 78 77 0 0 79 77 0 0 480 79 0 0 82 80 0 0 84 80 0 0 90 80 0 0 83 81 0 0 83 82 0 0 89 82 0 0 87 83 0 0 85 84 0 0 86 84 0 0 87 86 0 0 94 86 0 0 88 87 0 0 91 89 0 0 92 89 0 0 91 90 0 0 93 90 0 0 239 91 0 0 95 94 0 0 97 95 0 0 100 95 0 0 99 96 0 0 98 97 0 0 99 97 0 0 104 99 0 0 101 100 0 0 102 100 0 0 103 102 0 0 104 102 0 0 105 104 0 0 106 105 0 0 126 105 0 0 127 105 0 0 108 106 0 0 111 106 0 0 110 107 0 0 109 108 0 0 110 108 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