#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 {0.868852477215 0.381085748986 0.0149645644439} Untitled_1::C1 1 -1 1 {} H 0.0 {0.861777367464 0.244137534071 0.874907030766} Untitled_1::H1 2 -1 6 {} C 0.0 {0.88858072948 0.318560933149 0.971479023496} Untitled_1::C2 3 -1 6 {} C 0.0 {0.84441875285 0.294748332641 0.909078470515} Untitled_1::C3 4 -1 6 {} C 0.0 {0.801102551022 0.425686574094 0.999930775453} Untitled_1::C4 5 -1 1 {} H 0.0 {0.787701295542 0.477169453032 0.0338193812336} Untitled_1::H2 6 -1 6 {} C 0.0 {0.751408805238 0.40184152509 0.938032593348} Untitled_1::C5 7 -1 1 {} H 0.0 {0.696904030749 0.432438821981 0.92680002007} Untitled_1::H3 8 -1 6 {} C 0.0 {0.77403083828 0.33740431914 0.890578016868} Untitled_1::C6 9 -1 6 {} C 0.0 {0.96538658917 0.281707645967 0.00409571589256} Untitled_1::C7 10 -1 6 {} C 0.0 {0.930830331592 0.393135963925 0.0811499890136} Untitled_1::C8 11 -1 8 {} O 0.0 {0.00648376798839 0.211055523282 0.973323189788} Untitled_1::O1 12 -1 8 {} O 0.0 {0.929997877503 0.455760364584 0.142731249677} Untitled_1::O2 13 -1 6 {} C 0.0 {0.723046296844 0.312191846317 0.818209623486} Untitled_1::C9 14 -1 9 {} F 0.0 {0.640974405529 0.341129417949 0.828038500741} Untitled_1::F1 15 -1 9 {} F 0.0 {0.756445004378 0.34656149787 0.747323710794} Untitled_1::F2 16 -1 6 {} C 0.0 {0.725466481104 0.221213080607 0.809451463848} Untitled_1::C10 17 -1 6 {} C 0.0 {0.798494377104 0.182805738126 0.805258667463} Untitled_1::C11 18 -1 1 {} H 0.0 {0.852389951725 0.215142908616 0.800085432503} Untitled_1::H5 19 -1 6 {} C 0.0 {0.799307854932 0.103951189648 0.807493719907} Untitled_1::C12 20 -1 6 {} C 0.0 {0.65465230555 0.175665029025 0.809310115622} Untitled_1::C13 21 -1 1 {} H 0.0 {0.598067132169 0.204332963904 0.808279817791} Untitled_1::H6 22 -1 6 {} C 0.0 {0.659397745801 0.0933821734288 0.810458182669} Untitled_1::C14 23 -1 1 {} H 0.0 {0.606959367683 0.0575233235458 0.810769212526} Untitled_1::H7 24 -1 6 {} C 0.0 {0.732574893723 0.0601807227881 0.810921676424} Untitled_1::C15 25 -1 6 {} C 0.0 {0.870767855182 0.0508436989744 0.806901524535} Untitled_1::C16 26 -1 6 {} C 0.0 {0.75431248071 0.973402172428 0.81462546088} Untitled_1::C17 27 -1 7 {} N 0.0 {0.841720189653 0.969278531393 0.811144155326} Untitled_1::N2 28 -1 1 {} H 0.0 {0.931435328312 0.069159504999 0.804007267968} Untitled_1::H8 29 -1 1 {} H 0.0 {0.714343808149 0.924553386163 0.820810756094} Untitled_1::H9 30 -1 6 {} C 0.0 {0.890252226335 0.897483564196 0.810659539429} Untitled_1::C18 31 -1 1 {} H 0.0 {0.0796986271417 0.839650362808 0.8164211807} Untitled_1::H10 32 -1 6 {} C 0.0 {0.971310333403 0.903180940359 0.812657314216} Untitled_1::C19 33 -1 1 {} H 0.0 {0.99915825402 0.960274590653 0.813541429142} Untitled_1::H11 34 -1 6 {} C 0.0 {0.0163181858729 0.835741735175 0.813153880503} Untitled_1::C20 35 -1 6 {} C 0.0 {0.854340473888 0.8256013883 0.808709705674} Untitled_1::C21 36 -1 1 {} H 0.0 {0.791293714098 0.821778394619 0.809855067294} Untitled_1::H12 37 -1 6 {} C 0.0 {0.898599517325 0.758532717973 0.805806276715} Untitled_1::C22 38 -1 1 {} H 0.0 {0.870313479784 0.703061280374 0.799725857816} Untitled_1::H13 39 -1 6 {} C 0.0 {0.979697018014 0.763031751271 0.809667634573} Untitled_1::C23 40 -1 8 {} O 0.0 {0.0271483008601 0.690196042689 0.809678412312} Untitled_1::O3 41 -1 6 {} C 0.0 {0.0821767331437 0.692001561659 0.742664188778} Untitled_1::C24 42 -1 1 {} H 0.0 {0.270928505688 0.736053235622 0.702412659923} Untitled_1::H14 43 -1 6 {} C 0.0 {0.158988296273 0.716156741008 0.75422399782} Untitled_1::C25 44 -1 1 {} H 0.0 {0.178050065161 0.733540787349 0.811917421469} Untitled_1::H15 45 -1 6 {} C 0.0 {0.211496592955 0.71814402749 0.692131914767} Untitled_1::C26 46 -1 6 {} C 0.0 {0.0569103136253 0.669611222739 0.668865703359} Untitled_1::C27 47 -1 1 {} H 0.0 {0.996686196612 0.650337572072 0.660339163391} Untitled_1::H16 48 -1 6 {} C 0.0 {0.108443559527 0.671713834848 0.605968087913} Untitled_1::C28 49 -1 1 {} H 0.0 {0.0883672881938 0.654177321408 0.54814572153} Untitled_1::H17 50 -1 6 {} C 0.0 {0.186806393662 0.696518024151 0.616941849318} Untitled_1::C29 51 -1 6 {} C 0.0 {0.245134683087 0.698092093685 0.542464043293} Untitled_1::C30 52 -1 6 {} C 0.0 {0.311221055605 0.770594335892 0.543221037249} Untitled_1::C31 53 -1 6 {} C 0.0 {0.382301813185 0.757417181971 0.581265508014} Untitled_1::C32 54 -1 1 {} H 0.0 {0.396330286912 0.700065507957 0.60357598721} Untitled_1::H19 55 -1 6 {} C 0.0 {0.300978140388 0.847324571744 0.507184980309} Untitled_1::C34 56 -1 1 {} H 0.0 {0.249423947108 0.861101163162 0.475820277145} Untitled_1::H20 57 -1 6 {} C 0.0 {0.360188916881 0.904868955827 0.513198981652} Untitled_1::C35 58 -1 1 {} H 0.0 {0.351117420233 0.96238852974 0.487060043326} Untitled_1::H21 59 -1 6 {} C 0.0 {0.42992109555 0.889010368666 0.552399796618} Untitled_1::C36 60 -1 8 {} O 0.0 {0.492137359888 0.950801267462 0.557762600857} Untitled_1::O4 61 -1 6 {} C 0.0 {0.455381633303 0.0299358516997 0.550013910701} Untitled_1::C37 62 -1 1 {} H 0.0 {0.343251289006 0.133967038591 0.418983243614} Untitled_1::H22 63 -1 6 {} C 0.0 {0.413842254162 0.0487708288731 0.480161389533} Untitled_1::C38 64 -1 1 {} H 0.0 {0.412467663789 0.00699328047818 0.432318416163} Untitled_1::H23 65 -1 6 {} C 0.0 {0.375246539173 0.120421568028 0.472108291955} Untitled_1::C39 66 -1 6 {} C 0.0 {0.461918100392 0.0838866441135 0.613026127763} Untitled_1::C40 67 -1 1 {} H 0.0 {0.497469311449 0.0687271734499 0.66358590624} Untitled_1::H24 68 -1 6 {} C 0.0 {0.424086798092 0.156484663575 0.610340511577} Untitled_1::C41 69 -1 1 {} H 0.0 {0.427337789344 0.196323862532 0.659685985614} Untitled_1::H25 70 -1 6 {} C 0.0 {0.193438777061 0.696996525017 0.466305497385} Untitled_1::C44 71 -1 1 {} H 0.0 {0.228912392374 0.706026697452 0.414205921688} Untitled_1::H28 72 -1 1 {} H 0.0 {0.149798970586 0.740569515803 0.469903340978} Untitled_1::H29 73 -1 1 {} H 0.0 {0.162713381424 0.641379608174 0.463655745262} Untitled_1::H30 74 -1 6 {} C 0.0 {0.294595862195 0.622548631211 0.543101990519} Untitled_1::C45 75 -1 1 {} H 0.0 {0.329089519436 0.620636491393 0.596294956849} Untitled_1::H31 76 -1 1 {} H 0.0 {0.333485666581 0.621428888434 0.492835614666} Untitled_1::H32 77 -1 1 {} H 0.0 {0.256057770253 0.572297792089 0.541399310056} Untitled_1::H33 78 -1 7 {} N 0.0 {0.989747272241 0.330255610547 0.0734333161107} Untitled_1::N3 79 -1 6 {} C 0.0 {0.378429549819 0.178410019715 0.5381304689} Untitled_1::C43 80 -1 6 {} C 0.0 {0.833657618621 0.496965836501 0.584912416904} Untitled_2::C1 81 -1 1 {} H 0.0 {0.781538414412 0.686097320597 0.551833483899} Untitled_2::H1 82 -1 6 {} C 0.0 {0.821057357078 0.575133805932 0.597723429061} Untitled_2::C2 83 -1 6 {} C 0.0 {0.791048130993 0.624258916579 0.540400837602} Untitled_2::C3 84 -1 6 {} C 0.0 {0.819520200122 0.462475423636 0.513499958418} Untitled_2::C4 85 -1 1 {} H 0.0 {0.831567429929 0.400817265551 0.504041044228} Untitled_2::H2 86 -1 6 {} C 0.0 {0.788769331822 0.509853442505 0.452589619935} Untitled_2::C5 87 -1 1 {} H 0.0 {0.777071297646 0.484597030448 0.395408700148} Untitled_2::H3 88 -1 6 {} C 0.0 {0.773006027545 0.591186294562 0.466536110448} Untitled_2::C6 89 -1 6 {} C 0.0 {0.843480943153 0.595792501972 0.682479947001} Untitled_2::C7 90 -1 6 {} C 0.0 {0.864400156619 0.457978404016 0.66084397247} Untitled_2::C8 91 -1 8 {} O 0.0 {0.840303541153 0.674939869121 0.718781189563} Untitled_2::O1 92 -1 8 {} O 0.0 {0.884848715331 0.373697649449 0.671532168829} Untitled_2::O2 93 -1 6 {} C 0.0 {0.736490546715 0.641531878145 0.400849354902} Untitled_2::C9 94 -1 9 {} F 0.0 {0.746191098502 0.60053709182 0.324946394523} Untitled_2::F1 95 -1 9 {} F 0.0 {0.652080935859 0.653184699232 0.416447381572} Untitled_2::F2 96 -1 6 {} C 0.0 {0.776333008596 0.721272329009 0.396094031715} Untitled_2::C10 97 -1 6 {} C 0.0 {0.730596402793 0.790305405231 0.39460441229} Untitled_2::C11 98 -1 1 {} H 0.0 {0.66754952292 0.787992589542 0.402351897833} Untitled_2::H5 99 -1 6 {} C 0.0 {0.768684031845 0.860111457139 0.383556126662} Untitled_2::C12 100 -1 6 {} C 0.0 {0.859246308721 0.72641194301 0.390763493397} Untitled_2::C13 101 -1 1 {} H 0.0 {0.894541613836 0.674021278837 0.393735407453} Untitled_2::H6 102 -1 6 {} C 0.0 {0.895035359105 0.799726003296 0.381455586264} Untitled_2::C14 103 -1 1 {} H 0.0 {0.957894735365 0.804976315925 0.377517457744} Untitled_2::H7 104 -1 6 {} C 0.0 {0.8482114296 0.864332510672 0.377566425055} Untitled_2::C15 105 -1 6 {} C 0.0 {0.733392700571 0.942890966917 0.376336994388} Untitled_2::C16 106 -1 6 {} C 0.0 {0.873577327109 0.949225980398 0.366371564326} Untitled_2::C17 107 -1 7 {} N 0.0 {0.801353680359 0.998383258967 0.365927245994} Untitled_2::N2 108 -1 1 {} H 0.0 {0.671734161597 0.957975643131 0.377462007562} Untitled_2::H8 109 -1 1 {} H 0.0 {0.932714406623 0.969933226524 0.360377159814} Untitled_2::H9 110 -1 6 {} C 0.0 {0.798802079894 0.0867202736265 0.356450886582} Untitled_2::C18 111 -1 1 {} H 0.0 {0.92099637685 0.238953970175 0.32260762481} Untitled_2::H10 112 -1 6 {} C 0.0 {0.867826003114 0.127017384598 0.342123009627} Untitled_2::C19 113 -1 1 {} H 0.0 {0.922347823985 0.0952822188936 0.337337923086} Untitled_2::H11 114 -1 6 {} C 0.0 {0.867162735839 0.20781933789 0.333988722452} Untitled_2::C20 115 -1 6 {} C 0.0 {0.728522677474 0.127446336587 0.361544136728} Untitled_2::C21 116 -1 1 {} H 0.0 {0.674454914523 0.0962185121527 0.37121168024} Untitled_2::H12 117 -1 6 {} C 0.0 {0.728133770938 0.209060702168 0.354136088524} Untitled_2::C22 118 -1 1 {} H 0.0 {0.673821778027 0.24112988191 0.359252321218} Untitled_2::H13 119 -1 6 {} C 0.0 {0.797951763216 0.248877480665 0.340402983257} Untitled_2::C23 120 -1 8 {} O 0.0 {0.799460325484 0.336012116491 0.332784150565} Untitled_2::O3 121 -1 6 {} C 0.0 {0.721231328432 0.367048755052 0.310199235845} Untitled_2::C24 122 -1 1 {} H 0.0 {0.621532539015 0.42821346289 0.150593070456} Untitled_2::H14 123 -1 6 {} C 0.0 {0.705324331209 0.382755772881 0.232716266871} Untitled_2::C25 124 -1 1 {} H 0.0 {0.748331818437 0.369181563445 0.188870354707} Untitled_2::H15 125 -1 6 {} C 0.0 {0.634231680805 0.416311522846 0.211562445794} Untitled_2::C26 126 -1 6 {} C 0.0 {0.66542478363 0.382336429189 0.367079642417} Untitled_2::C27 127 -1 1 {} H 0.0 {0.676912710228 0.367358846747 0.426985918044} Untitled_2::H16 128 -1 6 {} C 0.0 {0.594582311666 0.416864642704 0.34653269329} Untitled_2::C28 129 -1 1 {} H 0.0 {0.551375540834 0.430110837522 0.391199057805} Untitled_2::H17 130 -1 6 {} C 0.0 {0.579518599666 0.43460050781 0.268444595525} Untitled_2::C29 131 -1 6 {} C 0.0 {0.503140718163 0.47408875627 0.244539079803} Untitled_2::C30 132 -1 6 {} C 0.0 {0.433896763982 0.420261212092 0.26158364505} Untitled_2::C31 133 -1 6 {} C 0.0 {0.364597729047 0.428225649109 0.219118096811} Untitled_2::C32 134 -1 1 {} H 0.0 {0.366643913852 0.435715699275 0.156093737593} Untitled_2::H19 135 -1 6 {} C 0.0 {0.439503000206 0.363649375573 0.319442840375} Untitled_2::C34 136 -1 1 {} H 0.0 {0.49343054277 0.356576560738 0.352072172061} Untitled_2::H20 137 -1 6 {} C 0.0 {0.375573454618 0.316359780745 0.335324148492} Untitled_2::C35 138 -1 1 {} H 0.0 {0.379798439384 0.270161516837 0.378879470827} Untitled_2::H21 139 -1 6 {} C 0.0 {0.305903013584 0.32854211872 0.294619008633} Untitled_2::C36 140 -1 8 {} O 0.0 {0.242115262936 0.269706068183 0.297687009981} Untitled_2::O4 141 -1 6 {} C 0.0 {0.181958231279 0.288760304296 0.23695509852} Untitled_2::C37 142 -1 1 {} H 0.0 {0.114039503289 0.217290841757 0.0608698666412} Untitled_2::H22 143 -1 6 {} C 0.0 {0.1772153768 0.241667832194 0.167928712304} Untitled_2::C38 144 -1 1 {} H 0.0 {0.220654475035 0.196349137564 0.157814893004} Untitled_2::H23 145 -1 6 {} C 0.0 {0.117488012469 0.253382999102 0.113099224976} Untitled_2::C39 146 -1 6 {} C 0.0 {0.129691283333 0.351930987407 0.250651986288} Untitled_2::C40 147 -1 1 {} H 0.0 {0.137325530089 0.388263083016 0.302149073697} Untitled_2::H24 148 -1 6 {} C 0.0 {0.0689698525322 0.367933623705 0.199095039655} Untitled_2::C41 149 -1 1 {} H 0.0 {0.0295485064857 0.416669812523 0.209966039818} Untitled_2::H25 150 -1 6 {} C 0.0 {0.506304760908 0.492311737045 0.157195188185} Untitled_2::C44 151 -1 1 {} H 0.0 {0.45221405314 0.520209377207 0.139247747063} Untitled_2::H28 152 -1 1 {} H 0.0 {0.514132153199 0.438398670833 0.124805580919} Untitled_2::H29 153 -1 1 {} H 0.0 {0.555192255727 0.531105570463 0.145624566919} Untitled_2::H30 154 -1 6 {} C 0.0 {0.493427872042 0.549947795673 0.289764871384} Untitled_2::C45 155 -1 1 {} H 0.0 {0.490831066832 0.537438659863 0.35191105638} Untitled_2::H31 156 -1 1 {} H 0.0 {0.439682969291 0.578460374415 0.271503810507} Untitled_2::H32 157 -1 1 {} H 0.0 {0.54288147916 0.588024413857 0.277794586924} Untitled_2::H33 158 -1 7 {} N 0.0 {0.868323129729 0.520848999532 0.722166106624} Untitled_2::N3 159 -1 6 {} C 0.0 {0.058274124681 0.316883897927 0.127856189295} Untitled_2::C43 160 -1 6 {} C 0.0 {0.699152268165 0.164400957631 0.00418378520088} Untitled_3::C1 161 -1 1 {} H 0.0 {0.650272389782 0.263205787656 0.841777165184} Untitled_3::H1 162 -1 6 {} C 0.0 {0.655624297188 0.193295687203 0.944097981813} Untitled_3::C2 163 -1 6 {} C 0.0 {0.68716775281 0.238272701597 0.885872636286} Untitled_3::C3 164 -1 6 {} C 0.0 {0.778487549916 0.177545423669 0.0106731790932} Untitled_3::C4 165 -1 1 {} H 0.0 {0.811277120487 0.156349072956 0.0607549907018} Untitled_3::H2 166 -1 6 {} C 0.0 {0.816097221129 0.219334754701 0.950646725957} Untitled_3::C5 167 -1 1 {} H 0.0 {0.879236929392 0.227436102555 0.952881371715} Untitled_3::H3 168 -1 6 {} C 0.0 {0.770470867095 0.250849714058 0.88567061836} Untitled_3::C6 169 -1 6 {} C 0.0 {0.569485513145 0.166894847127 0.953435487156} Untitled_3::C7 170 -1 6 {} C 0.0 {0.645401857834 0.115802753222 0.0598513387429} Untitled_3::C8 171 -1 8 {} O 0.0 {0.503324918525 0.186329025286 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-1 6 {} C 0.0 {0.762768629174 0.550475588359 0.843533400602} Untitled_3::C15 185 -1 6 {} C 0.0 {0.816603174939 0.559385757019 0.971699506052} Untitled_3::C16 186 -1 6 {} C 0.0 {0.754462663321 0.636665031984 0.87176093106} Untitled_3::C17 187 -1 7 {} N 0.0 {0.791866015843 0.640681805274 0.952283132575} Untitled_3::N2 188 -1 1 {} H 0.0 {0.841563761659 0.540453132047 0.0266777373789} Untitled_3::H8 189 -1 1 {} H 0.0 {0.727508953174 0.684485285237 0.839905743797} Untitled_3::H9 190 -1 6 {} C 0.0 {0.80407067006 0.712000826981 0.00532621641243} Untitled_3::C18 191 -1 1 {} H 0.0 {0.899881189432 0.757729084897 0.17337101122} Untitled_3::H10 192 -1 6 {} C 0.0 {0.847045365772 0.702377703673 0.0740162039201} Untitled_3::C19 193 -1 1 {} H 0.0 {0.866088267289 0.644488921125 0.0913784926573} Untitled_3::H11 194 -1 6 {} C 0.0 {0.865816234456 0.766267855169 0.120542765056} Untitled_3::C20 195 -1 6 {} C 0.0 {0.774356684667 0.785757397202 0.986185285657} Untitled_3::C21 196 -1 1 {} H 0.0 {0.738008790107 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0.571827211896} Untitled_5::C28 369 -1 1 {} H 0.0 {0.00335223172967 0.0207885641207 0.613262522608} Untitled_5::H17 370 -1 6 {} C 0.0 {0.916145808499 0.948797170081 0.555243636403} Untitled_5::C29 371 -1 6 {} C 0.0 {0.948372279315 0.869218934124 0.585649702954} Untitled_5::C30 372 -1 6 {} C 0.0 {0.0111000348279 0.851425991314 0.536199793843} Untitled_5::C31 373 -1 6 {} C 0.0 {0.000962202161357 0.821060030865 0.461326410495} Untitled_5::C32 374 -1 1 {} H 0.0 {0.00792038736046 0.758823876194 0.451033201586} Untitled_5::H19 375 -1 6 {} C 0.0 {0.0778559153537 0.869341871227 0.563686816592} Untitled_5::C34 376 -1 1 {} H 0.0 {0.0844490295997 0.880230174293 0.625544518437} Untitled_5::H20 377 -1 6 {} C 0.0 {0.136142402982 0.873705928232 0.520304732414} Untitled_5::C35 378 -1 1 {} H 0.0 {0.189221876071 0.890380590721 0.547524026993} Untitled_5::H21 379 -1 6 {} C 0.0 {0.131010780115 0.859202611005 0.434240300346} Untitled_5::C36 380 -1 8 {} O 0.0 {0.197457562746 0.806994376283 0.396321678317} Untitled_5::O4 381 -1 6 {} C 0.0 {0.210600775109 0.824029126274 0.319843832336} Untitled_5::C37 382 -1 1 {} H 0.0 {0.350484294405 0.906589867509 0.211151949893} Untitled_5::H22 383 -1 6 {} C 0.0 {0.280425563683 0.862858675869 0.300215839169} Untitled_5::C38 384 -1 1 {} H 0.0 {0.320930807707 0.879983895529 0.344364804066} Untitled_5::H23 385 -1 6 {} C 0.0 {0.295990818312 0.878646459046 0.227496460967} Untitled_5::C39 386 -1 6 {} C 0.0 {0.155821470075 0.800127440318 0.265120395952} Untitled_5::C40 387 -1 1 {} H 0.0 {0.102710222666 0.770278046203 0.283380884762} Untitled_5::H24 388 -1 6 {} C 0.0 {0.168664582861 0.814172305346 0.190639474838} Untitled_5::C41 389 -1 1 {} H 0.0 {0.13012291737 0.793550882354 0.14691765457} Untitled_5::H25 390 -1 6 {} C 0.0 {0.883954435025 0.805298428342 0.577417945262} Untitled_5::C44 391 -1 1 {} H 0.0 {0.908391219869 0.748471847563 0.591907578812} Untitled_5::H28 392 -1 1 {} H 0.0 {0.862899901445 0.804393143393 0.517513769573} Untitled_5::H29 393 -1 1 {} H 0.0 {0.836002003839 0.817773586838 0.616114147903} Untitled_5::H30 394 -1 6 {} C 0.0 {0.987345727741 0.874065296049 0.677060085634} Untitled_5::C45 395 -1 1 {} H 0.0 {0.033847479826 0.916906808368 0.679521477799} Untitled_5::H31 396 -1 1 {} H 0.0 {0.0116910674324 0.817126281898 0.691881243988} Untitled_5::H32 397 -1 1 {} H 0.0 {0.943198850833 0.889600400391 0.721460598671} Untitled_5::H33 398 -1 7 {} N 0.0 {0.124369223582 0.631010477851 0.980983916948} Untitled_5::N3 399 -1 6 {} C 0.0 {0.238448930275 0.857365474323 0.169346558424} Untitled_5::C43 400 -1 6 {} C 0.0 {0.297657221936 0.911418207047 0.59236421839} Untitled_6::C1 401 -1 1 {} H 0.0 {0.45012128286 0.862440655026 0.706196728833} Untitled_6::H1 402 -1 6 {} C 0.0 {0.356161785423 0.921512659923 0.64362980424} Untitled_6::C2 403 -1 6 {} C 0.0 {0.392410680038 0.857239768439 0.679469332776} Untitled_6::C3 404 -1 6 {} C 0.0 {0.264380009052 0.838245381127 0.581524096873} Untitled_6::C4 405 -1 1 {} H 0.0 {0.221632740468 0.828577457877 0.539307158195} Untitled_6::H2 406 -1 6 {} C 0.0 {0.290371465057 0.775303764713 0.626332552314} Untitled_6::C5 407 -1 1 {} H 0.0 {0.263855997687 0.720296766094 0.620516041731} Untitled_6::H3 408 -1 6 {} C 0.0 {0.350213178055 0.782935201663 0.676562999662} Untitled_6::C6 409 -1 6 {} C 0.0 {0.375562649505 0.0100025183414 0.650362953525} Untitled_6::C7 410 -1 6 {} C 0.0 {0.277776567732 0.992310894228 0.55181172982} Untitled_6::C8 411 -1 8 {} O 0.0 {0.430909582151 0.046436756225 0.706675328327} Untitled_6::O1 412 -1 8 {} O 0.0 {0.222130674661 0.00764346525216 0.484963822846} Untitled_6::O2 413 -1 6 {} C 0.0 {0.370376885583 0.710373349835 0.728525967893} Untitled_6::C9 414 -1 9 {} F 0.0 {0.302755279061 0.655561048646 0.728839544496} Untitled_6::F1 415 -1 9 {} F 0.0 {0.441200893281 0.669938346123 0.698477671336} Untitled_6::F2 416 -1 6 {} C 0.0 {0.385339635246 0.741678985011 0.808578734039} Untitled_6::C10 417 -1 6 {} C 0.0 {0.386192504865 0.695443820516 0.878169159851} Untitled_6::C11 418 -1 1 {} H 0.0 {0.366445013807 0.635003394884 0.878742466032} Untitled_6::H5 419 -1 6 {} C 0.0 {0.413446516413 0.73192215851 0.945601982866} Untitled_6::C12 420 -1 6 {} C 0.0 {0.403589116626 0.818948307079 0.811016528057} Untitled_6::C13 421 -1 1 {} H 0.0 {0.398761604372 0.849843744089 0.760855328365} Untitled_6::H6 422 -1 6 {} C 0.0 {0.431976208003 0.854291490023 0.880282630971} Untitled_6::C14 423 -1 1 {} H 0.0 {0.452165167247 0.914452851486 0.879956226676} Untitled_6::H7 424 -1 6 {} C 0.0 {0.436670922884 0.808929791684 0.945503867362} Untitled_6::C15 425 -1 6 {} C 0.0 {0.424997174161 0.697494542508 0.0277702291468} Untitled_6::C16 426 -1 6 {} C 0.0 {0.467344061988 0.831830522418 0.0260626839029} Untitled_6::C17 427 -1 7 {} N 0.0 {0.460358589459 0.761620015797 0.0771386037047} Untitled_6::N2 428 -1 1 {} H 0.0 {0.410225526152 0.638761629661 0.0466899411423} Untitled_6::H8 429 -1 1 {} H 0.0 {0.490288945719 0.888582291634 0.0430682715649} Untitled_6::H9 430 -1 6 {} C 0.0 {0.483726752606 0.757492867139 0.161294161585} Untitled_6::C18 431 -1 1 {} H 0.0 {0.476895819654 0.637579221431 0.317652496722} Untitled_6::H10 432 -1 6 {} C 0.0 {0.472157991734 0.689451707293 0.203944677954} Untitled_6::C19 433 -1 1 {} H 0.0 {0.452622798635 0.636382609837 0.175175330876} Untitled_6::H11 434 -1 6 {} C 0.0 {0.485634219977 0.689916192467 0.283366857677} Untitled_6::C20 435 -1 6 {} C 0.0 {0.518352837506 0.822419956057 0.196677979915} Untitled_6::C21 436 -1 1 {} H 0.0 {0.534932673778 0.87284686356 0.161789549734} Untitled_6::H12 437 -1 6 {} C 0.0 {0.531597681793 0.822098263828 0.276162089655} Untitled_6::C22 438 -1 1 {} H 0.0 {0.558515050716 0.872244178107 0.304432820805} Untitled_6::H13 439 -1 6 {} C 0.0 {0.510080181002 0.757340310015 0.319458000668} Untitled_6::C23 440 -1 8 {} O 0.0 {0.511240856985 0.759558713353 0.403773588913} Untitled_6::O3 441 -1 6 {} C 0.0 {0.42841326492 0.769015662015 0.422264389164} Untitled_6::C24 442 -1 1 {} H 0.0 {0.267778584669 0.66248560051 0.469486296586} Untitled_6::H14 443 -1 6 {} C 0.0 {0.383587231472 0.705035287864 0.445918108974} Untitled_6::C25 444 -1 1 {} H 0.0 {0.411294301951 0.649192523218 0.455614961247} Untitled_6::H15 445 -1 6 {} C 0.0 {0.303177181611 0.713323268229 0.457027718172} Untitled_6::C26 446 -1 6 {} C 0.0 {0.394758519567 0.840701036652 0.411233230623} Untitled_6::C27 447 -1 1 {} H 0.0 {0.430297672496 0.890002839031 0.392560185602} Untitled_6::H16 448 -1 6 {} C 0.0 {0.31716613557 0.850545795663 0.42341099311} Untitled_6::C28 449 -1 1 {} H 0.0 {0.290720784074 0.90774740984 0.413137739988} Untitled_6::H17 450 -1 6 {} C 0.0 {0.270105156833 0.788196740311 0.449714184217} Untitled_6::C29 451 -1 6 {} C 0.0 {0.182866810816 0.810762687723 0.470261976943} Untitled_6::C30 452 -1 6 {} C 0.0 {0.120176589395 0.779717090313 0.402442062012} Untitled_6::C31 453 -1 6 {} C 0.0 {0.0620183556342 0.830518504011 0.37579909404} Untitled_6::C32 454 -1 1 {} H 0.0 {0.064438254229 0.852804522374 0.316305291136} Untitled_6::H19 455 -1 6 {} C 0.0 {0.122216626999 0.702274813754 0.371996463545} Untitled_6::C34 456 -1 1 {} H 0.0 {0.171613970019 0.66509147679 0.382343731996} Untitled_6::H20 457 -1 6 {} C 0.0 {0.0592342019069 0.673848613047 0.327036553509} Untitled_6::C35 458 -1 1 {} H 0.0 {0.0633701901972 0.616532023203 0.299430102918} Untitled_6::H21 459 -1 6 {} C 0.0 {0.991515427071 0.718779460357 0.317677479838} Untitled_6::C36 460 -1 8 {} O 0.0 {0.985914648738 0.777281614663 0.253635310817} Untitled_6::O4 461 -1 6 {} C 0.0 {0.0161660329383 0.741626459793 0.18107794182} Untitled_6::C37 462 -1 1 {} H 0.0 {0.0370936042098 0.560345780639 0.100002277199} Untitled_6::H22 463 -1 6 {} C 0.0 {0.00993118656286 0.659677571769 0.171374542601} Untitled_6::C38 464 -1 1 {} H 0.0 {0.979196132005 0.625213988546 0.214745224422} Untitled_6::H23 465 -1 6 {} C 0.0 {0.0424785612631 0.62308768507 0.107350664228} Untitled_6::C39 466 -1 6 {} C 0.0 {0.0525824827481 0.789724518824 0.124883011374} Untitled_6::C40 467 -1 1 {} H 0.0 {0.051554973967 0.852593621009 0.132263197135} Untitled_6::H24 468 -1 6 {} C 0.0 {0.0896937400303 0.757180982557 0.0599064896387} Untitled_6::C41 469 -1 1 {} H 0.0 {0.120926050455 0.793687867755 0.0188478314375} Untitled_6::H25 470 -1 6 {} C 0.0 {0.187163837492 0.910750892188 0.46586247914} Untitled_6::C44 471 -1 1 {} H 0.0 {0.129547568567 0.938404310618 0.477822234441} Untitled_6::H28 472 -1 1 {} H 0.0 {0.205270842091 0.927568815923 0.407578184304} Untitled_6::H29 473 -1 1 {} H 0.0 {0.230462755553 0.932355588677 0.507587327201} Untitled_6::H30 474 -1 6 {} C 0.0 {0.155917625886 0.774117152107 0.55087590091} Untitled_6::C45 475 -1 1 {} H 0.0 {0.15606934897 0.711557662876 0.544321438195} Untitled_6::H31 476 -1 1 {} H 0.0 {0.097511836541 0.791559486364 0.563970738889} Untitled_6::H32 477 -1 1 {} H 0.0 {0.19422587712 0.790526123661 0.5985188379} Untitled_6::H33 478 -1 7 {} N 0.0 {0.32587392133 0.0525449228157 0.591845121938} Untitled_6::N3 479 -1 6 {} C 0.0 {0.0855428078996 0.670842851341 0.0482687091064} Untitled_6::C43 480 -1 1 {} H 0.0 {0.348727366162 0.234476462222 0.533843021106} H_head 481 -1 1 {} H 0.0 {0.323871216545 0.114113343549 0.582154112671} 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} {17.1728347296 17.1728347296 17.1728347296 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{17.1728347296 0 0} {0 17.1728347296 0} {0 0 17.1728347296}} {{0.0582315043349 0 0} {0 0.0582315043349 0} {0 0 0.0582315043349}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 3 1 0 0 3 2 0 1 8 3 0 1 2 0 0 1 4 0 0 1 5 4 0 0 6 4 0 1 7 6 0 0 8 6 0 1 9 2 0 0 10 0 0 0 11 9 0 0 12 10 0 0 13 8 0 0 14 13 0 0 15 13 0 0 16 13 0 0 19 17 0 1 24 19 0 1 18 17 0 0 17 16 0 1 20 16 0 1 21 20 0 0 22 20 0 1 23 22 0 0 24 22 0 1 25 19 0 0 26 24 0 0 27 25 0 0 27 26 0 0 28 25 0 0 29 26 0 0 34 31 0 0 34 32 0 1 39 34 0 1 33 32 0 0 32 30 0 1 35 30 0 1 36 35 0 0 37 35 0 1 38 37 0 0 39 37 0 1 40 39 0 0 41 40 0 0 45 42 0 0 45 43 0 1 50 45 0 1 44 43 0 0 43 41 0 1 46 41 0 1 47 46 0 0 48 46 0 1 49 48 0 0 50 48 0 1 51 50 0 0 52 51 0 0 54 53 0 0 53 52 0 1 55 52 0 1 56 55 0 0 57 55 0 1 58 57 0 0 59 57 0 1 60 59 0 0 61 60 0 0 65 62 0 0 65 63 0 1 64 63 0 0 63 61 0 1 66 61 0 1 67 66 0 0 68 66 0 1 69 68 0 0 70 51 0 0 71 70 0 0 72 70 0 0 73 70 0 0 30 27 0 0 74 51 0 0 75 74 0 0 76 74 0 0 77 74 0 0 78 9 0 0 78 10 0 0 79 65 0 0 79 68 0 0 83 81 0 0 83 82 0 1 88 83 0 1 82 80 0 1 84 80 0 1 85 84 0 0 86 84 0 1 87 86 0 0 88 86 0 1 89 82 0 0 90 80 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474 0 0 478 409 0 0 478 410 0 0 479 465 0 0 479 468 0 0 479 398 0 0 480 79 0 0 481 478 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 3 1 {0 0 0} 0 1 3 2 {0 0 0} 0 2 8 3 {0 0 0} 0 3 2 0 {0 0 1} 0 4 4 0 {0 0 1} 0 5 5 4 {0 0 -1} 0 6 6 4 {0 0 0} 0 7 7 6 {0 0 0} 0 8 8 6 {0 0 0} 0 9 9 2 {0 0 -1} 0 10 10 0 {0 0 0} 0 11 11 9 {-1 0 1} 0 12 12 10 {0 0 0} 0 13 13 8 {0 0 0} 0 14 14 13 {0 0 0} 0 15 15 13 {0 0 0} 0 16 16 13 {0 0 0} 0 17 19 17 {0 0 0} 0 18 24 19 {0 0 0} 0 19 18 17 {0 0 0} 0 20 17 16 {0 0 0} 0 21 20 16 {0 0 0} 0 22 21 20 {0 0 0} 0 23 22 20 {0 0 0} 0 24 23 22 {0 0 0} 0 25 24 22 {0 0 0} 0 26 25 19 {0 0 0} 0 27 26 24 {0 1 0} 0 28 27 25 {0 1 0} 0 29 27 26 {0 0 0} 0 30 28 25 {0 0 0} 0 31 29 26 {0 0 0} 0 32 34 31 {0 0 0} 0 33 34 32 {-1 0 0} 0 34 39 34 {1 0 0} 0 35 33 32 {0 0 0} 0 36 32 30 {0 0 0} 0 37 35 30 {0 0 0} 0 38 36 35 {0 0 0} 0 39 37 35 {0 0 0} 0 40 38 37 {0 0 0} 0 41 39 37 {0 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{0 0 0} 0 187 174 173 {0 0 0} 0 188 175 173 {0 0 0} 0 189 176 173 {0 0 0} 0 190 179 177 {0 0 0} 0 191 184 179 {0 0 0} 0 192 178 177 {0 0 0} 0 193 177 176 {0 0 0} 0 194 180 176 {0 0 0} 0 195 181 180 {0 0 0} 0 196 182 180 {0 0 0} 0 197 183 182 {0 0 0} 0 198 184 182 {0 0 0} 0 199 185 179 {0 0 0} 0 200 186 184 {0 0 0} 0 201 187 185 {0 0 0} 0 202 187 186 {0 0 0} 0 203 188 185 {0 0 -1} 0 204 189 186 {0 0 0} 0 205 194 191 {0 0 0} 0 206 194 192 {0 0 0} 0 207 199 194 {0 0 0} 0 208 193 192 {0 0 0} 0 209 192 190 {0 0 0} 0 210 195 190 {0 0 1} 0 211 196 195 {0 0 0} 0 212 197 195 {0 0 -1} 0 213 198 197 {0 0 0} 0 214 199 197 {0 0 0} 0 215 200 199 {0 0 0} 0 216 201 200 {0 0 0} 0 217 205 202 {0 0 0} 0 218 205 203 {0 0 0} 0 219 210 205 {0 0 0} 0 220 204 203 {0 1 0} 0 221 203 201 {0 -1 0} 0 222 206 201 {0 -1 0} 0 223 207 206 {0 0 0} 0 224 208 206 {0 0 0} 0 225 209 208 {0 0 0} 0 226 210 208 {0 0 0} 0 227 211 210 {0 0 0} 0 228 212 211 {0 0 0} 0 229 214 213 {0 0 0} 0 230 213 212 {0 0 0} 0 231 215 212 {0 0 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{0 0 0} 0 504 467 466 {0 0 0} 0 505 468 466 {0 0 0} 0 506 469 468 {0 0 0} 0 507 470 451 {0 0 0} 0 508 471 470 {0 0 0} 0 509 472 470 {0 0 0} 0 510 473 470 {0 0 0} 0 511 430 427 {0 0 0} 0 512 474 451 {0 0 0} 0 513 475 474 {0 0 0} 0 514 476 474 {0 0 0} 0 515 477 474 {0 0 0} 0 516 478 409 {0 0 0} 0 517 478 410 {0 -1 0} 0 518 479 465 {0 0 0} 0 519 479 468 {0 0 0} 0 520 479 398 {0 0 -1} 0 521 480 79 {0 0 0} 0 522 481 478 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end