#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 {0.485547564316 0.0682676292442 0.0376019977021} Untitled_1::C1 1 1 1 {} H 0.0 {0.646014736407 0.126914472419 0.93761508043} Untitled_1::H1 2 1 6 {} C 0.0 {0.534462908899 0.0834429060315 0.974069153319} Untitled_1::C2 3 1 1 {} H 0.0 {0.519735312583 0.062826334316 0.916577672862} Untitled_1::H2 4 1 6 {} C 0.0 {0.605501267942 0.120644710766 -0.0141632318714} Untitled_1::C3 5 1 6 {} C 0.0 {0.505584875788 0.100255173944 0.109919100359} Untitled_1::C4 6 1 1 {} H 0.0 {0.46877349402 0.0912286084136 0.159830904659} Untitled_1::H3 7 1 6 {} C 0.0 {0.575224484525 0.139842507224 0.120604446094} Untitled_1::C5 8 1 1 {} H 0.0 {0.588685020953 0.163377372193 0.177790095426} Untitled_1::H4 9 1 6 {} C 0.0 {0.628663789908 0.144668146222 0.059765603482} Untitled_1::C6 10 1 8 {} O 0.0 {0.706616215112 0.160965420962 0.0718325425765} Untitled_1::O1 11 1 6 {} C 0.0 {0.731381801402 0.229153584331 0.108108363877} Untitled_1::C7 12 1 1 {} H 0.0 {0.693657347139 0.420775541572 0.11711629408} Untitled_1::H5 13 1 6 {} C 0.0 {0.693250893419 0.299409060856 0.0964211689854} Untitled_1::C8 14 1 1 {} H 0.0 {0.638816971683 0.299825373795 0.064373095585} Untitled_1::H6 15 1 6 {} C 0.0 {0.724422189173 0.366651513495 0.127536872444} Untitled_1::C9 16 1 6 {} C 0.0 {0.798938557975 0.227903236817 0.152232249967} Untitled_1::C10 17 1 1 {} H 0.0 {0.831226944938 0.174109397638 0.159906509157} Untitled_1::H7 18 1 6 {} C 0.0 {0.826150127867 0.29578757851 0.188182533383} Untitled_1::C11 19 1 1 {} H 0.0 {0.876177573343 0.29269939497 0.226239568607} Untitled_1::H8 20 1 6 {} C 0.0 {0.789740164503 0.366348434019 0.176726103941} Untitled_1::C12 21 1 6 {} C 0.0 {0.803182441145 0.441346396387 0.224290925402} Untitled_1::C13 22 1 6 {} C 0.0 {0.866012514003 0.448389792495 0.290418055019} Untitled_1::C14 23 1 1 {} H 0.0 {0.0612420645898 0.486601241912 0.310359198922} Untitled_1::H9 24 1 6 {} C 0.0 {0.946802764142 0.448702912101 0.276391149298} Untitled_1::C15 25 1 1 {} H 0.0 {0.967428365253 0.4213809697 0.222925903376} Untitled_1::H10 26 1 6 {} C 0.0 {-4.1908408792e-06 0.487135535635 0.324932365089} Untitled_1::C16 27 1 6 {} C 0.0 {0.846377855235 0.475645040023 0.364813612849} Untitled_1::C17 28 1 1 {} H 0.0 {0.787711661734 0.466447881454 0.385645367813} Untitled_1::H11 29 1 6 {} C 0.0 {0.898267325555 0.513907666129 0.413730999316} Untitled_1::C18 30 1 1 {} H 0.0 {0.877730085468 0.537197586454 0.469147205109} Untitled_1::H12 31 1 6 {} C 0.0 {0.975416751272 0.525755970556 0.391688925464} Untitled_1::C19 32 1 8 {} O 0.0 {0.0227159682226 0.565164321484 0.445965857571} Untitled_1::O2 33 1 6 {} C 0.0 {0.0702784971581 0.630658634568 0.440561068555} Untitled_1::C20 34 1 1 {} H 0.0 {0.201049191916 0.73567397923 0.335734898532} Untitled_1::H13 35 1 6 {} C 0.0 {0.115730535328 0.65607952768 0.378291458993} Untitled_1::C21 36 1 1 {} H 0.0 {0.11660036929 0.62442294276 0.323693581993} Untitled_1::H14 37 1 6 {} C 0.0 {0.165043848928 0.7205783033 0.385053249273} Untitled_1::C22 38 1 6 {} C 0.0 {0.0784656283523 0.672989178049 0.510020886079} Untitled_1::C23 39 1 1 {} H 0.0 {0.0452787487566 0.653114989779 0.560027632522} Untitled_1::H15 40 1 6 {} C 0.0 {0.127400383706 0.737287480181 0.517732261352} Untitled_1::C24 41 1 1 {} H 0.0 {0.129875291372 0.767791829458 0.572832595984} Untitled_1::H16 42 1 6 {} C 0.0 {0.172257109264 0.763557683774 0.454623408763} Untitled_1::C25 43 1 6 {} C 0.0 {0.825404906293 0.506988232246 0.167085062794} Untitled_1::C26 44 1 6 {} C 0.0 {0.719825086865 0.456033982857 0.254686062638} Untitled_1::C27 45 1 1 {} H 0.0 {0.819141949661 0.563975985769 0.194993863021} Untitled_1::H17 46 1 1 {} H 0.0 {0.788670181981 0.506364622379 0.114670577014} Untitled_1::H18 47 1 1 {} H 0.0 {0.885203660514 0.500080860698 0.147489631441} Untitled_1::H19 48 1 1 {} H 0.0 {0.716923751634 0.485973536706 0.30960758872} Untitled_1::H20 49 1 1 {} H 0.0 {0.688998407512 0.400912816037 0.260610242115} Untitled_1::H21 50 1 1 {} H 0.0 {0.688107041595 0.490690271195 0.211731035398} Untitled_1::H22 51 1 6 {} C 0.0 {0.0715329251019 0.695695666191 0.833289805962} Untitled_1::C28 52 1 1 {} H 0.0 {0.155255356723 0.87421598201 0.836554784794} Untitled_1::H23 53 1 6 {} C 0.0 {0.0925607739891 0.770890807597 0.812213564644} Untitled_1::C29 54 1 6 {} C 0.0 {0.142959829368 0.815657158258 0.855900216303} Untitled_1::C30 55 1 6 {} C 0.0 {0.104161360041 0.662445775376 0.898861384133} Untitled_1::C31 56 1 1 {} H 0.0 {0.0900590399285 0.602574607734 0.91323822798} Untitled_1::H24 57 1 6 {} C 0.0 {0.156573370659 0.706555850147 0.942278741461} Untitled_1::C32 58 1 1 {} H 0.0 {0.184723922057 0.68069091311 -0.00777436431483} Untitled_1::H25 59 1 6 {} C 0.0 {0.176841748678 0.78352720041 0.923054738168} Untitled_1::C33 60 1 6 {} C 0.0 {0.0212189585257 0.662914502289 0.770978959622} Untitled_1::C34 61 1 6 {} C 0.0 {0.0582572539269 0.787697289897 0.735482956508} Untitled_1::C35 62 1 7 {} N 0.0 {0.0157609172885 0.721716973214 0.715090503461} Untitled_1::N1 63 1 8 {} O 0.0 {0.0673782673178 0.845301600242 0.695081939907} Untitled_1::O3 64 1 8 {} O 0.0 {0.991619923871 0.598121844835 0.765428955288} Untitled_1::O4 65 1 6 {} C 0.0 {0.233095406235 0.827826988538 0.97110530803} Untitled_1::C36 66 1 6 {} C 0.0 {0.278477212295 0.886694190736 0.936177416948} Untitled_1::C37 67 1 1 {} H 0.0 {0.274709581808 0.898269205114 0.874272482738} Untitled_1::H26 68 1 6 {} C 0.0 {0.328413372758 0.929256173174 0.982390449719} Untitled_1::C38 69 1 6 {} C 0.0 {0.242990520156 0.812608015484 0.0510528893113} Untitled_1::C39 70 1 1 {} H 0.0 {0.211164451387 0.765568260074 0.0784017890445} Untitled_1::H27 71 1 6 {} C 0.0 {0.29024042065 0.858934442255 0.0979916955749} Untitled_1::C40 72 1 1 {} H 0.0 {0.295168544302 0.847502194651 0.159964629163} Untitled_1::H28 73 1 6 {} C 0.0 {0.331030524651 0.919053556036 0.0624446558763} Untitled_1::C41 74 1 6 {} C 0.0 {0.38253086628 0.980077388838 0.0942370222841} Untitled_1::C42 75 1 6 {} C 0.0 {0.387499983734 0.987590986082 0.960828021629} Untitled_1::C43 76 1 7 {} N 0.0 {0.419496516246 0.0171592861843 0.0308117102903} Untitled_1::N2 77 1 8 {} O 0.0 {0.406862259854 0.005992866479 0.894583644768} Untitled_1::O5 78 1 8 {} O 0.0 {0.391382601621 0.997085438146 0.163174706734} Untitled_1::O6 79 1 6 {} C 0.0 {0.68285600829 0.281516120604 0.764864761653} Untitled_2::C1 80 1 1 {} H 0.0 {0.672665349447 0.361898768602 0.945935745901} Untitled_2::H1 81 1 6 {} C 0.0 {0.655198205006 0.298279271893 0.839847547822} Untitled_2::C2 82 1 1 {} H 0.0 {0.601160674224 0.272974760087 0.860227131247} Untitled_2::H2 83 1 6 {} C 0.0 {0.696209957159 0.348269611626 0.888989966606} Untitled_2::C3 84 1 6 {} C 0.0 {0.754284594337 0.315515004987 0.743103255416} Untitled_2::C4 85 1 1 {} H 0.0 {0.777728584461 0.305706545969 0.685526105323} Untitled_2::H3 86 1 6 {} C 0.0 {0.794851714576 0.365759670741 0.792651221566} Untitled_2::C5 87 1 1 {} H 0.0 {0.847936654281 0.392844870216 0.771704177621} Untitled_2::H4 88 1 6 {} C 0.0 {0.765947575383 0.384125552775 0.866238427153} Untitled_2::C6 89 1 8 {} O 0.0 {0.792441067916 0.443535311879 0.913732791198} Untitled_2::O1 90 1 6 {} C 0.0 {0.86452950143 0.471094470554 0.939674897857} Untitled_2::C7 91 1 1 {} H 0.0 {0.00591306814685 0.436257537177 0.0705367320696} Untitled_2::H5 92 1 6 {} C 0.0 {0.912985821807 0.431265749697 -0.00884543408537} Untitled_2::C8 93 1 1 {} H 0.0 {0.902836894706 0.370068521711 0.00420398768767} Untitled_2::H6 94 1 6 {} C 0.0 {0.970360913008 0.472140244217 0.0321777899696} Untitled_2::C9 95 1 6 {} C 0.0 {0.879491971346 0.55003768343 0.928764381068} Untitled_2::C10 96 1 1 {} H 0.0 {0.845406323365 0.581230741503 0.886195275149} Untitled_2::H7 97 1 6 {} C 0.0 {0.933326428005 0.59107325189 0.974564062876} Untitled_2::C11 98 1 1 {} H 0.0 {0.935963920728 0.653700892213 0.965392402959} Untitled_2::H8 99 1 6 {} C 0.0 {0.979775186578 0.554380347564 0.0307548063687} Untitled_2::C12 100 1 6 {} C 0.0 {0.0388868931794 0.593966175096 0.0905041439033} Untitled_2::C13 101 1 6 {} C 0.0 {0.0409175392918 0.683608853218 0.114892216242} Untitled_2::C14 102 1 1 {} H 0.0 {0.0898214071258 0.780741868401 0.28413322287} Untitled_2::H9 103 1 6 {} C 0.0 {0.0546028701463 0.702101019895 0.194113540044} Untitled_2::C15 104 1 1 {} H 0.0 {0.0478631265947 0.658347950363 0.238806803502} Untitled_2::H10 105 1 6 {} C 0.0 {0.0787136949298 0.774419841331 0.222288719127} Untitled_2::C16 106 1 6 {} C 0.0 {0.0432490337978 0.749988312333 0.067101621031} Untitled_2::C17 107 1 1 {} H 0.0 {0.0278345148634 0.746475762659 0.00600593675817} Untitled_2::H11 108 1 6 {} C 0.0 {0.0667934230978 0.823117135108 0.0942016515442} Untitled_2::C18 109 1 1 {} H 0.0 {0.0688683725439 0.871709298868 0.0540528114751} Untitled_2::H12 110 1 6 {} C 0.0 {0.0900447169354 0.835808682296 0.171331278322} Untitled_2::C19 111 1 8 {} O 0.0 {0.122749291878 0.90758939937 0.187206232882} Untitled_2::O2 112 1 6 {} C 0.0 {0.160045656592 0.938104939164 0.253273223689} Untitled_2::C20 113 1 1 {} H 0.0 {0.143715125265 -0.00977399460784 0.442413253626} Untitled_2::H13 114 1 6 {} C 0.0 {0.132120186645 0.940806426812 0.329259327125} Untitled_2::C21 115 1 1 {} H 0.0 {0.0815174491926 0.907007978665 0.345841040916} Untitled_2::H14 116 1 6 {} C 0.0 {0.168287474653 0.988132414865 0.384708843641} Untitled_2::C22 117 1 6 {} C 0.0 {0.227563248178 0.980259953106 0.237847094946} Untitled_2::C23 118 1 1 {} H 0.0 {0.253001249241 0.97455403825 0.180889788427} Untitled_2::H15 119 1 6 {} C 0.0 {0.263182034578 0.0285453300478 0.291789746219} Untitled_2::C24 120 1 1 {} H 0.0 {0.31458806916 0.0604662097311 0.274878985032} Untitled_2::H16 121 1 6 {} C 0.0 {0.233085489621 0.0352400210446 0.367152045565} Untitled_2::C25 122 1 6 {} C 0.0 {0.02853384506 0.551556926341 0.167180933662} Untitled_2::C26 123 1 6 {} C 0.0 {0.12220275381 0.569341679319 0.0660675599228} Untitled_2::C27 124 1 1 {} H 0.0 {0.0813349362938 0.557084488396 0.202242896007} Untitled_2::H17 125 1 1 {} H 0.0 {0.019434445009 0.490126351556 0.157397556716} Untitled_2::H18 126 1 1 {} H 0.0 {0.979381774145 0.573755009813 0.200233374947} Untitled_2::H19 127 1 1 {} H 0.0 {0.164659603657 0.595270127158 0.105973503831} Untitled_2::H20 128 1 1 {} H 0.0 {0.138303544107 0.584137213882 0.00693324163984} Untitled_2::H21 129 1 1 {} H 0.0 {0.12746885584 0.50597999869 0.0703116010516} Untitled_2::H22 130 1 6 {} C 0.0 {0.339643726268 0.900321374305 0.433145381088} Untitled_2::C28 131 1 1 {} H 0.0 {0.353964936684 0.985013275957 0.611338747396} Untitled_2::H23 132 1 6 {} C 0.0 {0.321875964023 0.918579249591 0.509525730486} Untitled_2::C29 133 1 6 {} C 0.0 {0.370563687675 0.968582214163 0.552508499154} Untitled_2::C30 134 1 6 {} C 0.0 {0.409155074406 0.923137657728 0.399486099524} Untitled_2::C31 135 1 1 {} H 0.0 {0.422757311936 0.904228962434 0.340634183885} Untitled_2::H24 136 1 6 {} C 0.0 {0.459718549187 0.968145020749 0.443530158229} Untitled_2::C32 137 1 1 {} H 0.0 {0.516638155583 -0.0195213826946 0.41835439943} Untitled_2::H25 138 1 6 {} C 0.0 {0.440428505427 -0.00231298528668 0.518554800196} Untitled_2::C33 139 1 6 {} C 0.0 {0.28240252733 0.845367026403 0.400362243483} Untitled_2::C34 140 1 6 {} C 0.0 {0.251028812245 0.870065105092 0.529866619238} Untitled_2::C35 141 1 7 {} N 0.0 {0.227965753786 0.827352839157 0.460586627338} Untitled_2::N1 142 1 8 {} O 0.0 {0.220128991285 0.863160859241 0.593001443742} Untitled_2::O3 143 1 8 {} O 0.0 {0.285673715857 0.817723061809 0.335067158945} Untitled_2::O4 144 1 6 {} C 0.0 {0.495257684048 0.058980487522 0.551808005609} Untitled_2::C36 145 1 6 {} C 0.0 {0.501537810714 0.0832056594587 0.630883606714} Untitled_2::C37 146 1 1 {} H 0.0 {0.464730079053 0.0581775918765 0.675814479426} Untitled_2::H26 147 1 6 {} C 0.0 {0.556273146191 0.140120513428 0.651189076708} Untitled_2::C38 148 1 6 {} C 0.0 {0.544413941957 0.0968533700118 0.497125013171} Untitled_2::C39 149 1 1 {} H 0.0 {0.537740905761 0.0853187185648 0.435215151831} Untitled_2::H27 150 1 6 {} C 0.0 {0.599861528277 0.151676771979 0.518199939731} Untitled_2::C40 151 1 1 {} H 0.0 {0.637991405447 0.178935953287 0.475779078343} Untitled_2::H28 152 1 6 {} C 0.0 {0.604456661251 0.172719046492 0.595498749951} Untitled_2::C41 153 1 6 {} C 0.0 {0.653689317832 0.233717052271 0.629884646605} Untitled_2::C42 154 1 6 {} C 0.0 {0.576821434428 0.180564266866 0.726940733327} Untitled_2::C43 155 1 7 {} N 0.0 {0.64056972803 0.232512975283 0.711193510801} Untitled_2::N2 156 1 8 {} O 0.0 {0.544874878298 0.173603921503 0.789782053347} Untitled_2::O5 157 1 8 {} O 0.0 {0.695302488361 0.278884061376 0.594322977922} Untitled_2::O6 158 1 6 {} C 0.0 {0.681734261679 0.567229068409 0.762140547417} Untitled_3::C1 159 1 1 {} H 0.0 {0.839068755246 0.676042258081 0.711212984336} Untitled_3::H1 160 1 6 {} C 0.0 {0.740390724288 0.599733524103 0.715713763734} Untitled_3::C2 161 1 1 {} H 0.0 {0.747339611395 0.582254742787 0.655734101656} Untitled_3::H2 162 1 6 {} C 0.0 {0.791930668 0.654357839709 0.747065768325} Untitled_3::C3 163 1 6 {} C 0.0 {0.678413153119 0.591036211522 0.840445407273} Untitled_3::C4 164 1 1 {} H 0.0 {0.637408217732 0.563671900541 0.879250249685} Untitled_3::H3 165 1 6 {} C 0.0 {0.729231078233 0.645786606695 0.870548395281} Untitled_3::C5 166 1 1 {} H 0.0 {0.727821097029 0.657796195933 0.932390683749} Untitled_3::H4 167 1 6 {} C 0.0 {0.787057317193 0.678765292717 0.824389197275} Untitled_3::C6 168 1 8 {} O 0.0 {0.849890094949 0.716061601638 0.860302566517} Untitled_3::O1 169 1 6 {} C 0.0 {0.869476372151 0.791387371779 0.882961993087} Untitled_3::C7 170 1 1 {} H 0.0 {0.958346316915 0.947381139727 0.806021817141} Untitled_3::H5 171 1 6 {} C 0.0 {0.897775088182 0.844444851009 0.828939282376} Untitled_3::C8 172 1 1 {} H 0.0 {0.890510967871 0.832660161377 0.767292475297} Untitled_3::H6 173 1 6 {} C 0.0 {0.938459312668 0.910093113897 0.852932445091} Untitled_3::C9 174 1 6 {} C 0.0 {0.878721104331 0.810634305997 0.961489133491} Untitled_3::C10 175 1 1 {} H 0.0 {0.856680834123 0.771605620667 0.0063632752813} Untitled_3::H7 176 1 6 {} C 0.0 {0.919052871792 0.878354194319 -0.0152982306725} Untitled_3::C11 177 1 1 {} H 0.0 {0.923578114631 0.890330238268 0.0465858538856} Untitled_3::H8 178 1 6 {} C 0.0 {0.954315529305 0.928909676345 0.931581056887} Untitled_3::C12 179 1 6 {} C 0.0 {0.994592554688 0.0104481443755 0.946775729165} Untitled_3::C13 180 1 6 {} C 0.0 {0.0464045645324 0.0406435529321 0.0197839321935} Untitled_3::C14 181 1 1 {} H 0.0 {0.234006169033 0.0393875046387 0.0901466626609} Untitled_3::H9 182 1 6 {} C 0.0 {0.122862525902 0.0166811629723 0.0385064585072} Untitled_3::C15 183 1 1 {} H 0.0 {0.145869769821 0.96146243718 0.0170468861927} Untitled_3::H10 184 1 6 {} C 0.0 {0.175895367307 0.0622522242909 0.0815322812362} Untitled_3::C16 185 1 6 {} C 0.0 {0.0285798145654 0.113596451894 0.0530908753524} Untitled_3::C17 186 1 1 {} H 0.0 {0.971970553734 0.139675790677 0.0426271512213} Untitled_3::H11 187 1 6 {} C 0.0 {0.080924087886 0.159946739915 0.0948357273437} Untitled_3::C18 188 1 1 {} H 0.0 {0.0611953248174 0.216716636878 0.113993739291} Untitled_3::H12 189 1 6 {} C 0.0 {0.157461499359 0.136493568858 0.109588687824} Untitled_3::C19 190 1 8 {} O 0.0 {0.202384020013 0.185369899712 0.158094171279} Untitled_3::O2 191 1 6 {} C 0.0 {0.273268744068 0.22654396179 0.166041245524} Untitled_3::C20 192 1 1 {} H 0.0 {0.463081613538 0.209568573637 0.222182608528} Untitled_3::H13 193 1 6 {} C 0.0 {0.346047086607 0.193972408242 0.181538366287} Untitled_3::C21 194 1 1 {} H 0.0 {0.354440247451 0.131705496291 0.1763795986} Untitled_3::H14 195 1 6 {} C 0.0 {0.40841926018 0.23856472085 0.210358624346} Untitled_3::C22 196 1 6 {} C 0.0 {0.269279900191 0.307742551028 0.175327025886} Untitled_3::C23 197 1 1 {} H 0.0 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0.169467375231} Untitled_5::C31 372 1 1 {} H 0.0 {0.45874271626 0.885515407771 0.124755213693} Untitled_5::H24 373 1 6 {} C 0.0 {0.544582897464 0.914546711736 0.212589204125} Untitled_5::C32 374 1 1 {} H 0.0 {0.533895951159 0.976764603944 0.210855929539} Untitled_5::H25 375 1 6 {} C 0.0 {0.606555570347 0.886002932475 0.258132824246} Untitled_5::C33 376 1 6 {} C 0.0 {0.469246760683 0.725213228015 0.136620854009} Untitled_5::C34 377 1 6 {} C 0.0 {0.565523088177 0.671926538648 0.2133713375} Untitled_5::C35 378 1 7 {} N 0.0 {0.503883591031 0.655079705134 0.161444181512} Untitled_5::N1 379 1 8 {} O 0.0 {0.612260951231 0.624587233526 0.237437091776} Untitled_5::O3 380 1 8 {} O 0.0 {0.419314601383 0.732803576587 0.086931518341} Untitled_5::O4 381 1 6 {} C 0.0 {0.661030590497 0.946682222205 0.283802085838} Untitled_5::C36 382 1 6 {} C 0.0 {0.704120104135 0.945725713131 0.353356472321} Untitled_5::C37 383 1 1 {} H 0.0 {0.707833923355 0.89355857497 0.388800322643} Untitled_5::H26 384 1 6 {} C 0.0 {0.740518398708 0.0145061867408 0.375229602897} Untitled_5::C38 385 1 6 {} C 0.0 {0.666934864271 0.0119817179465 0.234142154678} Untitled_5::C39 386 1 1 {} H 0.0 {0.646211086636 0.00708965839221 0.174655119997} Untitled_5::H27 387 1 6 {} C 0.0 {0.700740087727 0.0813316611072 0.257682853379} Untitled_5::C40 388 1 1 {} H 0.0 {0.70462189965 0.13222679268 0.220258603836} Untitled_5::H28 389 1 6 {} C 0.0 {0.732878143456 0.0820184063528 0.331022764425} Untitled_5::C41 390 1 6 {} C 0.0 {0.767028585343 0.147348964384 0.373878598336} Untitled_5::C42 391 1 6 {} C 0.0 {0.791904647433 0.0330826195424 0.441698650556} Untitled_5::C43 392 1 7 {} N 0.0 {0.806232080105 0.114411130902 0.438485268937} Untitled_5::N2 393 1 8 {} O 0.0 {0.818176240205 0.987488693334 0.489067426631} Untitled_5::O5 394 1 8 {} O 0.0 {0.76076360548 0.216447656964 0.359457486848} Untitled_5::O6 395 1 6 {} C 0.0 {0.090334340077 0.256577360606 0.34425091977} Untitled_6::C1 396 1 1 {} H 0.0 {0.160077475959 0.422095703795 0.260062301134} Untitled_6::H1 397 1 6 {} C 0.0 {0.096642137706 0.319557358284 0.292644046415} Untitled_6::C2 398 1 1 {} H 0.0 {0.0571923707583 0.324098369521 0.243921343429} Untitled_6::H2 399 1 6 {} C 0.0 {0.154935182134 0.375001092052 0.301926723015} Untitled_6::C3 400 1 6 {} C 0.0 {0.140919969819 0.254577466369 0.408534622429} Untitled_6::C4 401 1 1 {} H 0.0 {0.135548419241 0.207916012599 0.450441499613} Untitled_6::H3 402 1 6 {} C 0.0 {0.199559219825 0.309864920001 0.416619537706} Untitled_6::C5 403 1 1 {} H 0.0 {0.242235174793 0.304368720653 0.463317444195} Untitled_6::H4 404 1 6 {} C 0.0 {0.208742968791 0.368842874597 0.361940325783} Untitled_6::C6 405 1 8 {} O 0.0 {0.276851454606 0.411268544241 0.358650599517} Untitled_6::O1 406 1 6 {} C 0.0 {0.299713759283 0.46857493901 0.410757303565} Untitled_6::C7 407 1 1 {} H 0.0 {0.26564057258 0.65692084661 0.449736692089} Untitled_6::H5 408 1 6 {} C 0.0 {0.264262060401 0.540934099143 0.409086752308} Untitled_6::C8 409 1 1 {} H 0.0 {0.212995481582 0.549486388905 0.373308599007} Untitled_6::H6 410 1 6 {} C 0.0 {0.295787770504 0.60179781666 0.451856003126} Untitled_6::C9 411 1 6 {} C 0.0 {0.364831076794 0.457412735176 0.457282885037} Untitled_6::C10 412 1 1 {} H 0.0 {0.389726495752 0.399391413534 0.461305377813} Untitled_6::H7 413 1 6 {} C 0.0 {0.397051955241 0.520063730993 0.498565501327} Untitled_6::C11 414 1 1 {} H 0.0 {0.448207924245 0.509876593714 0.53456956235} Untitled_6::H8 415 1 6 {} C 0.0 {0.36368739592 0.593971747442 0.496229456719} Untitled_6::C12 416 1 6 {} C 0.0 {0.39194413564 0.66298630449 0.545232697557} Untitled_6::C13 417 1 6 {} C 0.0 {0.474528408304 0.662368643152 0.577849100082} Untitled_6::C14 418 1 1 {} H 0.0 {0.569536079148 0.687308489824 0.7509213765} Untitled_6::H9 419 1 6 {} C 0.0 {0.490713388386 0.657214879507 0.657310187196} Untitled_6::C15 420 1 1 {} H 0.0 {0.448900195151 0.63074355801 0.696925009161} Untitled_6::H10 421 1 6 {} C 0.0 {0.557818044815 0.69057621696 0.68876118181} Untitled_6::C16 422 1 6 {} C 0.0 {0.532524391705 0.694266976782 0.530500003174} Untitled_6::C17 423 1 1 {} H 0.0 {0.523404597039 0.696098755943 0.467946683708} Untitled_6::H11 424 1 6 {} C 0.0 {0.596119293279 0.732676196312 0.560972564963} Untitled_6::C18 425 1 1 {} H 0.0 {0.634856349034 0.765133300745 0.522852547976} Untitled_6::H12 426 1 6 {} C 0.0 {0.607948924993 0.733131301176 0.6413507677} Untitled_6::C19 427 1 8 {} O 0.0 {0.6728420911 0.769083040829 0.671017450425} Untitled_6::O2 428 1 6 {} C 0.0 {0.673274837448 0.837365362853 0.713067322657} Untitled_6::C20 429 1 1 {} H 0.0 {0.730920786383 0.0259551343438 0.700803354896} Untitled_6::H13 430 1 6 {} C 0.0 {0.695389666737 0.9080547269 0.679171416834} Untitled_6::C21 431 1 1 {} H 0.0 {0.704254367521 0.913062232569 0.616822479388} Untitled_6::H14 432 1 6 {} C 0.0 {0.710347345016 0.971787379253 0.726893242842} Untitled_6::C22 433 1 6 {} C 0.0 {0.663892726816 0.832240819045 0.793013501599} Untitled_6::C23 434 1 1 {} H 0.0 {0.647011322558 0.776576982606 0.817811051339} Untitled_6::H15 435 1 6 {} C 0.0 {0.679555265053 0.896062012911 0.839939314666} Untitled_6::C24 436 1 1 {} H 0.0 {0.67570691116 0.889983892026 0.902372533705} Untitled_6::H16 437 1 6 {} C 0.0 {0.703405814453 0.966177523236 0.807198724885} Untitled_6::C25 438 1 6 {} C 0.0 {0.388997700391 0.739870815154 0.499438513324} Untitled_6::C26 439 1 6 {} C 0.0 {0.333158889422 0.673912795242 0.611981151504} Untitled_6::C27 440 1 1 {} H 0.0 {0.415221130884 0.785350799561 0.535500394009} Untitled_6::H17 441 1 1 {} H 0.0 {0.328868562952 0.755183333752 0.488359892294} Untitled_6::H18 442 1 1 {} H 0.0 {0.420270586281 0.739150959169 0.444004335032} Untitled_6::H19 443 1 1 {} H 0.0 {0.348422040345 0.722067074353 0.650980084978} Untitled_6::H20 444 1 1 {} H 0.0 {0.327942407893 0.621170539246 0.646902294517} Untitled_6::H21 445 1 1 {} H 0.0 {0.275424364104 0.687064384485 0.588487039961} Untitled_6::H22 446 1 6 {} C 0.0 {0.751333875976 0.808489699385 0.117078436011} Untitled_6::C28 447 1 1 {} H 0.0 {0.772913732428 0.00542750923921 0.117982459859} Untitled_6::H23 448 1 6 {} C 0.0 {0.739849448174 0.886150537025 0.0989190670898} Untitled_6::C29 449 1 6 {} C 0.0 {0.786145745243 0.944838608443 0.130410000101} Untitled_6::C30 450 1 6 {} C 0.0 {0.812931888177 0.786222500334 0.163718216041} Untitled_6::C31 451 1 1 {} H 0.0 {0.822078714928 0.725397948023 0.177861885493} Untitled_6::H24 452 1 6 {} C 0.0 {0.861513135768 0.844148002685 0.19305291276} Untitled_6::C32 453 1 1 {} H 0.0 {0.911683784861 0.82536705221 0.226708428831} Untitled_6::H25 454 1 6 {} C 0.0 {0.847860608326 0.924340658888 0.181455549647} Untitled_6::C33 455 1 6 {} C 0.0 {0.68977356672 0.760859936488 0.0808610576292} Untitled_6::C34 456 1 6 {} C 0.0 {0.669976025711 0.889489329812 0.0482096981916} Untitled_6::C35 457 1 7 {} N 0.0 {0.644316550847 0.81144607549 0.0341110902434} Untitled_6::N1 458 1 8 {} O 0.0 {0.639589161785 0.948117669053 0.0226844730562} Untitled_6::O3 459 1 8 {} O 0.0 {0.679621587792 0.691473155546 0.0904448772303} Untitled_6::O4 460 1 6 {} C 0.0 {0.894831021355 0.9801267598 0.229624346009} Untitled_6::C36 461 1 6 {} C 0.0 {0.916035221055 0.0576754678901 0.209961846834} Untitled_6::C37 462 1 1 {} H 0.0 {0.898789995614 0.082095241058 0.154285548849} Untitled_6::H26 463 1 6 {} C 0.0 {0.960507380259 0.101608648155 0.262476282256} Untitled_6::C38 464 1 6 {} C 0.0 {0.917855010265 0.952663017497 0.303399609124} Untitled_6::C39 465 1 1 {} H 0.0 {0.899903560744 0.895238558683 0.322413129102} Untitled_6::H27 466 1 6 {} C 0.0 {0.961215643562 0.996345166872 0.355718222766} Untitled_6::C40 467 1 1 {} H 0.0 {-0.0237992846555 0.974267743366 0.413008505016} Untitled_6::H28 468 1 6 {} C 0.0 {-0.0170213308838 0.0703224366616 0.333849087577} Untitled_6::C41 469 1 6 {} C 0.0 {0.0283946910298 0.1271373775 0.379075306544} Untitled_6::C42 470 1 6 {} C 0.0 {0.992680739357 0.182690607584 0.260952551129} Untitled_6::C43 471 1 7 {} N 0.0 {0.0382261012413 0.192899711628 0.329896099417} Untitled_6::N2 472 1 8 {} O 0.0 {0.981724700444 0.232921434851 0.212611861166} Untitled_6::O5 473 1 8 {} O 0.0 {0.0514965640088 0.120045900275 0.445352331727} Untitled_6::O6 474 1 1 {} H 0.0 {-0.0133417822698 0.716523053698 0.663853415458} H_head 475 1 1 {} H 0.0 {0.718332724531 0.0148768227654 0.844280436663} H_tail 476 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} {17.24394833 17.24394833 17.24394833 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{17.24394833 0 0} {0 17.24394833 0} {0 0 17.24394833}} {{0.0579913591054 0 0} {0 0.0579913591054 0} {0 0 0.0579913591054}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 2 0 0 0 5 0 0 0 76 0 0 0 4 1 0 0 3 2 0 0 4 2 0 0 9 4 0 0 6 5 0 0 7 5 0 0 8 7 0 0 9 7 0 0 10 9 0 0 11 10 0 0 13 11 0 0 16 11 0 0 15 12 0 0 14 13 0 0 15 13 0 0 20 15 0 0 17 16 0 0 18 16 0 0 19 18 0 0 20 18 0 0 21 20 0 0 22 21 0 0 43 21 0 0 44 21 0 0 24 22 0 0 27 22 0 0 26 23 0 0 25 24 0 0 26 24 0 0 31 26 0 0 28 27 0 0 29 27 0 0 30 29 0 0 31 29 0 0 32 31 0 0 33 32 0 0 35 33 0 0 38 33 0 0 37 34 0 0 36 35 0 0 37 35 0 0 42 37 0 0 39 38 0 0 40 38 0 0 41 40 0 0 42 40 0 0 141 42 0 0 45 43 0 0 46 43 0 0 47 43 0 0 48 44 0 0 49 44 0 0 50 44 0 0 53 51 0 0 55 51 0 0 60 51 0 0 54 52 0 0 54 53 0 0 61 53 0 0 59 54 0 0 56 55 0 0 57 55 0 0 58 57 0 0 59 57 0 0 65 59 0 0 62 60 0 0 64 60 0 0 62 61 0 0 63 61 0 0 474 62 0 0 66 65 0 0 69 65 0 0 67 66 0 0 68 66 0 0 73 68 0 0 75 68 0 0 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