#MD System 2.0 @Title amorphous(poly(BPADA_6FPDA_unit)) @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 {0.95828885912 0.168086661127 0.356927900298} BPADA_6FPDA_unit_1::C1 1 1 1 {} H 0.0 {0.884721115446 0.333130000672 0.401678136116} BPADA_6FPDA_unit_1::H1 2 1 6 {} C 0.0 {0.940631814444 0.229390713412 0.398137107034} BPADA_6FPDA_unit_1::C2 3 1 6 {} C 0.0 {0.901218002393 0.287015712622 0.367875154402} BPADA_6FPDA_unit_1::C3 4 1 6 {} C 0.0 {0.941330091749 0.163012045114 0.283367935648} BPADA_6FPDA_unit_1::C4 5 1 1 {} H 0.0 {0.959782658331 0.116829733684 0.250478119808} BPADA_6FPDA_unit_1::H2 6 1 6 {} C 0.0 {0.91622022051 0.227160584462 0.251299229101} BPADA_6FPDA_unit_1::C5 7 1 6 {} C 0.0 {0.890094523718 0.286416660349 0.292562520864} BPADA_6FPDA_unit_1::C6 8 1 1 {} H 0.0 {0.868137801532 0.33473156317 0.265167935199} BPADA_6FPDA_unit_1::H3 9 1 6 {} C 0.0 {0.980704142495 0.224425524927 0.467800614119} BPADA_6FPDA_unit_1::C7 10 1 6 {} C 0.0 {0.0144801746108 0.125431631152 0.396445368408} BPADA_6FPDA_unit_1::C8 11 1 8 {} O 0.0 {0.981952758071 0.268712626547 0.519399972114} BPADA_6FPDA_unit_1::O1 12 1 8 {} O 0.0 {0.0511294916387 0.0742009708257 0.372727710286} BPADA_6FPDA_unit_1::O2 13 1 8 {} O 0.0 {0.932778211622 0.237722458636 0.1781020172} BPADA_6FPDA_unit_1::O3 14 1 6 {} C 0.0 {0.00855325532877 0.237337247465 0.165653087222} BPADA_6FPDA_unit_1::C9 15 1 1 {} H 0.0 {0.175892186677 0.199611482411 0.233953381056} BPADA_6FPDA_unit_1::H4 16 1 6 {} C 0.0 {0.0627043240415 0.215167566539 0.214497122382} BPADA_6FPDA_unit_1::C10 17 1 1 {} H 0.0 {0.0508400137334 0.197621189487 0.26934074331} BPADA_6FPDA_unit_1::H5 18 1 6 {} C 0.0 {0.135805472028 0.21929538038 0.194665569736} BPADA_6FPDA_unit_1::C11 19 1 6 {} C 0.0 {0.0293933693028 0.271143068435 0.101081999654} BPADA_6FPDA_unit_1::C12 20 1 1 {} H 0.0 {0.986583925359 0.296673272689 0.0693756287176} BPADA_6FPDA_unit_1::H6 21 1 6 {} C 0.0 {0.102348280778 0.277087850515 0.0828953396523} BPADA_6FPDA_unit_1::C13 22 1 1 {} H 0.0 {0.116311505769 0.306648525656 0.0336712883195} BPADA_6FPDA_unit_1::H7 23 1 6 {} C 0.0 {0.157636593149 0.247910345382 0.12752503755} BPADA_6FPDA_unit_1::C14 24 1 6 {} C 0.0 {0.236767533183 0.249223902019 0.103584639438} BPADA_6FPDA_unit_1::C15 25 1 6 {} C 0.0 {0.25797212324 0.176626842835 0.0665614915023} BPADA_6FPDA_unit_1::C16 26 1 1 {} H 0.0 {0.36156948817 0.0287677016555 0.109785124025} BPADA_6FPDA_unit_1::H8 27 1 6 {} C 0.0 {0.298100312544 0.127166492736 0.106838121625} BPADA_6FPDA_unit_1::C17 28 1 1 {} H 0.0 {0.30861803807 0.14157565324 0.162654261513} BPADA_6FPDA_unit_1::H9 29 1 6 {} C 0.0 {0.323640276879 0.0617211812294 0.0792294038974} BPADA_6FPDA_unit_1::C18 30 1 6 {} C 0.0 {0.243134016542 0.155015464913 0.994830303786} BPADA_6FPDA_unit_1::C19 31 1 1 {} H 0.0 {0.214074293466 0.191055773066 0.95785089058} BPADA_6FPDA_unit_1::H10 32 1 6 {} C 0.0 {0.260929262356 0.0857219219011 0.968199441389} BPADA_6FPDA_unit_1::C20 33 1 1 {} H 0.0 {0.245924403606 0.0705290557068 0.912953310036} BPADA_6FPDA_unit_1::H11 34 1 6 {} C 0.0 {0.298998095577 0.0367492250018 0.0124530061459} BPADA_6FPDA_unit_1::C21 35 1 8 {} O 0.0 {0.32012246448 0.96508477239 -0.00599696082553} BPADA_6FPDA_unit_1::O4 36 1 6 {} C 0.0 {0.271614690559 0.909157781359 0.980628106479} BPADA_6FPDA_unit_1::C22 37 1 1 {} H 0.0 {0.268050549821 0.723634161085 0.0134057467493} BPADA_6FPDA_unit_1::H12 38 1 6 {} C 0.0 {0.295144409487 0.837955505667 0.000147056654013} BPADA_6FPDA_unit_1::C23 39 1 1 {} H 0.0 {0.348954377888 0.832334172348 0.0246556184372} BPADA_6FPDA_unit_1::H13 40 1 6 {} C 0.0 {0.251047377148 0.776434230815 -0.00772831781379} BPADA_6FPDA_unit_1::C24 41 1 6 {} C 0.0 {0.203621650379 0.917627604325 0.946893806149} BPADA_6FPDA_unit_1::C25 42 1 1 {} H 0.0 {0.181253205305 0.969363453931 0.929469732699} BPADA_6FPDA_unit_1::H14 43 1 6 {} C 0.0 {0.164268230101 0.854350368538 0.933558160488} BPADA_6FPDA_unit_1::C26 44 1 6 {} C 0.0 {0.184856783365 0.784913732118 0.955854485346} BPADA_6FPDA_unit_1::C27 45 1 6 {} C 0.0 {0.286601464163 0.265604249976 0.169282142789} BPADA_6FPDA_unit_1::C28 46 1 6 {} C 0.0 {0.249936785685 0.311416445544 0.0509639972078} BPADA_6FPDA_unit_1::C29 47 1 6 {} C 0.0 {0.103362260773 0.846833847159 0.882018548256} BPADA_6FPDA_unit_1::C30 48 1 6 {} C 0.0 {0.135202854279 0.730431089292 0.921763014868} BPADA_6FPDA_unit_1::C31 49 1 7 {} N 0.0 {0.0829734343995 0.77185087961 0.879762111551} BPADA_6FPDA_unit_1::N2 50 1 1 {} H 0.0 {0.277279397911 0.322102383363 0.187443340504} BPADA_6FPDA_unit_1::H15 51 1 1 {} H 0.0 {0.343804481452 0.259861859368 0.151789477979} BPADA_6FPDA_unit_1::H16 52 1 1 {} H 0.0 {0.277604033737 0.229326739619 0.215946428691} BPADA_6FPDA_unit_1::H17 53 1 1 {} H 0.0 {0.222145541561 0.302322240488 0.999015661604} BPADA_6FPDA_unit_1::H18 54 1 1 {} H 0.0 {0.308518680024 0.314675874782 0.0402516680212} BPADA_6FPDA_unit_1::H19 55 1 1 {} H 0.0 {0.230864593402 0.363309567962 0.0738385742265} BPADA_6FPDA_unit_1::H20 56 1 8 {} O 0.0 {0.139556645949 0.663851267262 0.92389711403} BPADA_6FPDA_unit_1::O5 57 1 8 {} O 0.0 {0.0796546491005 0.894865948992 0.842446242562} BPADA_6FPDA_unit_1::O6 58 1 6 {} C 0.0 {0.0186976998802 0.746677729723 0.843627947983} BPADA_6FPDA_unit_1::C32 59 1 1 {} H 0.0 {0.855762951958 0.818496075243 0.796227033838} BPADA_6FPDA_unit_1::H21 60 1 6 {} C 0.0 {0.963621275627 0.797513677625 0.828035150785} BPADA_6FPDA_unit_1::C33 61 1 1 {} H 0.0 {0.97261928011 0.855408050796 0.835724795188} BPADA_6FPDA_unit_1::H22 62 1 6 {} C 0.0 {0.895263313486 0.775352479311 0.805340103639} BPADA_6FPDA_unit_1::C34 63 1 6 {} C 0.0 {0.00481206900813 0.673701723054 0.825253571819} BPADA_6FPDA_unit_1::C35 64 1 1 {} H 0.0 {0.0468622801017 0.632292711066 0.833231251726} BPADA_6FPDA_unit_1::H23 65 1 6 {} C 0.0 {0.934864029997 0.652060645096 0.801833214881} BPADA_6FPDA_unit_1::C36 66 1 1 {} H 0.0 {0.927353492589 0.594257958457 0.789809027986} BPADA_6FPDA_unit_1::H24 67 1 6 {} C 0.0 {0.876225323063 0.701608427039 0.797000530154} BPADA_6FPDA_unit_1::C37 68 1 6 {} C 0.0 {0.794371460398 0.685220710497 0.778275227213} BPADA_6FPDA_unit_1::C38 69 1 6 {} C 0.0 {0.783605815817 0.702540523336 0.697389332676} BPADA_6FPDA_unit_1::C39 70 1 1 {} H 0.0 {0.760486491929 0.848398523006 0.584225934563} BPADA_6FPDA_unit_1::H25 71 1 6 {} C 0.0 {0.774074493635 0.774432673065 0.673803302539} BPADA_6FPDA_unit_1::C40 72 1 1 {} H 0.0 {0.770890539722 0.819682324583 0.711694855634} BPADA_6FPDA_unit_1::H26 73 1 6 {} C 0.0 {0.768477282665 0.791810406141 0.600563531878} BPADA_6FPDA_unit_1::C41 74 1 6 {} C 0.0 {0.786847432729 0.647507491254 0.644488878958} BPADA_6FPDA_unit_1::C42 75 1 1 {} H 0.0 {0.793664578339 0.590329750342 0.658268491861} BPADA_6FPDA_unit_1::H27 76 1 6 {} C 0.0 {0.780812889945 0.663397957529 0.570957425754} BPADA_6FPDA_unit_1::C43 77 1 1 {} H 0.0 {0.783732882004 0.619963007614 0.530648038865} BPADA_6FPDA_unit_1::H28 78 1 6 {} C 0.0 {0.77294781668 0.73588404382 0.548324762978} BPADA_6FPDA_unit_1::C44 79 1 6 {} C 0.0 {0.765736135587 0.604764860247 0.791236105535} BPADA_6FPDA_unit_1::C45 80 1 6 {} C 0.0 {0.740937713161 0.732549745345 0.827157788842} BPADA_6FPDA_unit_1::C46 81 1 9 {} F 0.0 {0.669983309443 0.71786277397 0.808969206233} BPADA_6FPDA_unit_1::F1 82 1 9 {} F 0.0 {0.748488921686 0.719380627007 0.899524130805} BPADA_6FPDA_unit_1::F2 83 1 9 {} F 0.0 {0.74692269114 0.806886327362 0.820969259754} BPADA_6FPDA_unit_1::F3 84 1 9 {} F 0.0 {0.814273708474 0.553215435799 0.767863171928} BPADA_6FPDA_unit_1::F4 85 1 9 {} F 0.0 {0.751286320029 0.588312937565 0.862721549465} BPADA_6FPDA_unit_1::F5 86 1 9 {} F 0.0 {0.702394224827 0.591820439184 0.754867959848} BPADA_6FPDA_unit_1::F6 87 1 7 {} N 0.0 {0.0227585043292 0.160250857628 0.463524542621} BPADA_6FPDA_unit_1::N3 88 1 6 {} C 0.0 {0.792914706502 0.822889577664 0.371351537953} BPADA_6FPDA_unit_2::C1 89 1 1 {} H 0.0 {0.845639568821 0.679333466109 0.265813324206} BPADA_6FPDA_unit_2::H1 90 1 6 {} C 0.0 {0.812350897186 0.751653839348 0.353777240349} BPADA_6FPDA_unit_2::C2 91 1 6 {} C 0.0 {0.83051593412 0.734332569137 0.282595580957} BPADA_6FPDA_unit_2::C3 92 1 6 {} C 0.0 {0.793902990686 0.880715553982 0.323302434897} BPADA_6FPDA_unit_2::C4 93 1 1 {} H 0.0 {0.780821641149 0.93406618211 0.344617260312} BPADA_6FPDA_unit_2::H2 94 1 6 {} C 0.0 {0.811842920045 0.863171361555 0.251012644712} BPADA_6FPDA_unit_2::C5 95 1 6 {} C 0.0 {0.82615066913 0.790514797786 0.232374229452} BPADA_6FPDA_unit_2::C6 96 1 1 {} H 0.0 {0.833751917045 0.782014056741 0.174817582071} BPADA_6FPDA_unit_2::H3 97 1 6 {} C 0.0 {0.802094640986 0.705062763031 0.417822309079} BPADA_6FPDA_unit_2::C7 98 1 6 {} C 0.0 {0.766352661467 0.824592864751 0.446550240194} BPADA_6FPDA_unit_2::C8 99 1 8 {} O 0.0 {0.812828736543 0.639272430264 0.423117338382} BPADA_6FPDA_unit_2::O1 100 1 8 {} O 0.0 {0.740492852282 0.876457999355 0.479279667743} BPADA_6FPDA_unit_2::O2 101 1 8 {} O 0.0 {0.818826332025 0.908115231945 0.19215227529} BPADA_6FPDA_unit_2::O3 102 1 6 {} C 0.0 {0.781585794001 0.972873391752 0.18208254662} BPADA_6FPDA_unit_2::C9 103 1 1 {} H 0.0 {0.744831476558 0.0833245040595 0.0390100268937} BPADA_6FPDA_unit_2::H4 104 1 6 {} C 0.0 {0.779875862464 -0.000336914267874 0.111404924402} BPADA_6FPDA_unit_2::C10 105 1 1 {} H 0.0 {0.807181907509 -0.0317619291548 0.0695796751018} BPADA_6FPDA_unit_2::H5 106 1 6 {} C 0.0 {0.745616517512 0.0654228828826 0.0952697079908} BPADA_6FPDA_unit_2::C11 107 1 6 {} C 0.0 {0.747337324966 0.0126105696038 0.236401645001} BPADA_6FPDA_unit_2::C12 108 1 1 {} H 0.0 {0.740598378573 0.994065703662 0.291789333759} BPADA_6FPDA_unit_2::H6 109 1 6 {} C 0.0 {0.717312943199 0.0799173033123 0.21945588619} BPADA_6FPDA_unit_2::C13 110 1 1 {} H 0.0 {0.690908192549 0.107236014129 0.264371010689} BPADA_6FPDA_unit_2::H7 111 1 6 {} C 0.0 {0.713985862016 0.108685528027 0.148831608663} BPADA_6FPDA_unit_2::C14 112 1 6 {} C 0.0 {0.659988391773 0.171016517611 0.133030950554} BPADA_6FPDA_unit_2::C15 113 1 6 {} C 0.0 {0.662408261492 0.233331686272 0.189456906073} BPADA_6FPDA_unit_2::C16 114 1 1 {} H 0.0 {0.611051052083 0.265390028272 0.365046027585} BPADA_6FPDA_unit_2::H8 115 1 6 {} C 0.0 {0.630035503775 0.223501437724 0.257852702464} BPADA_6FPDA_unit_2::C17 116 1 1 {} H 0.0 {0.604256675849 0.171903521451 0.271962157665} BPADA_6FPDA_unit_2::H9 117 1 6 {} C 0.0 {0.630771138395 0.277680372675 0.31115626749} BPADA_6FPDA_unit_2::C18 118 1 6 {} C 0.0 {0.689514032125 0.303333511505 0.173106755628} BPADA_6FPDA_unit_2::C19 119 1 1 {} H 0.0 {0.710328620003 0.318170723236 0.119355850654} BPADA_6FPDA_unit_2::H10 120 1 6 {} C 0.0 {0.684918359178 0.35934451593 0.224164236158} BPADA_6FPDA_unit_2::C20 121 1 1 {} H 0.0 {0.698951824116 0.414584337701 0.209548977908} BPADA_6FPDA_unit_2::H11 122 1 6 {} C 0.0 {0.657855221359 0.345979380092 0.294212146987} BPADA_6FPDA_unit_2::C21 123 1 8 {} O 0.0 {0.658565351763 0.401861396587 0.347509063364} BPADA_6FPDA_unit_2::O4 124 1 6 {} C 0.0 {0.591813697067 0.431127044809 0.365315844982} BPADA_6FPDA_unit_2::C22 125 1 1 {} H 0.0 {0.408692770598 0.393014202816 0.363090684444} BPADA_6FPDA_unit_2::H12 126 1 6 {} C 0.0 {0.52682136237 0.390364417789 0.366101820959} BPADA_6FPDA_unit_2::C23 127 1 1 {} H 0.0 {0.528746607981 0.331484843956 0.359985867873} BPADA_6FPDA_unit_2::H13 128 1 6 {} C 0.0 {0.459002170335 0.424993856949 0.367619287889} BPADA_6FPDA_unit_2::C24 129 1 6 {} C 0.0 {0.591214400401 0.506703549926 0.376651861136} BPADA_6FPDA_unit_2::C25 130 1 1 {} H 0.0 {0.642412776373 0.53727355254 0.378314903846} BPADA_6FPDA_unit_2::H14 131 1 6 {} C 0.0 {0.523265538606 0.54016327336 0.376382162798} BPADA_6FPDA_unit_2::C26 132 1 6 {} C 0.0 {0.458173426447 0.501100596273 0.369428202994} BPADA_6FPDA_unit_2::C27 133 1 6 {} C 0.0 {0.587121105021 0.127264028715 0.13630495165} BPADA_6FPDA_unit_2::C28 134 1 6 {} C 0.0 {0.660325653614 0.204479656152 0.0578337972487} BPADA_6FPDA_unit_2::C29 135 1 6 {} C 0.0 {0.506580849214 0.619140942092 0.370913892435} BPADA_6FPDA_unit_2::C30 136 1 6 {} C 0.0 {0.398466798181 0.553087567696 0.355526816944} BPADA_6FPDA_unit_2::C31 137 1 7 {} N 0.0 {0.431570331843 0.624943551621 0.353552677508} BPADA_6FPDA_unit_2::N2 138 1 1 {} H 0.0 {0.593230945759 0.0797226482854 0.100257817606} BPADA_6FPDA_unit_2::H15 139 1 1 {} H 0.0 {0.540192851924 0.159249685351 0.119250866793} BPADA_6FPDA_unit_2::H16 140 1 1 {} H 0.0 {0.581237885435 0.106152281799 0.190759213852} BPADA_6FPDA_unit_2::H17 141 1 1 {} H 0.0 {0.702514320014 0.244047691825 0.0452256852758} BPADA_6FPDA_unit_2::H18 142 1 1 {} H 0.0 {0.606645188196 0.22904790541 0.0503911060408} BPADA_6FPDA_unit_2::H19 143 1 1 {} H 0.0 {0.664388748057 0.159726151201 0.0199966078381} BPADA_6FPDA_unit_2::H20 144 1 8 {} O 0.0 {0.333954181119 0.539341349765 0.344664241716} BPADA_6FPDA_unit_2::O5 145 1 8 {} O 0.0 {0.550047035223 0.669841566968 0.378308871507} BPADA_6FPDA_unit_2::O6 146 1 6 {} C 0.0 {0.396745969478 0.689818117122 0.330084783946} BPADA_6FPDA_unit_2::C32 147 1 1 {} H 0.0 {0.428981107306 0.864305260086 0.273561361046} BPADA_6FPDA_unit_2::H21 148 1 6 {} C 0.0 {0.433817209105 0.755127021517 0.312745343762} BPADA_6FPDA_unit_2::C33 149 1 1 {} H 0.0 {0.492191619253 0.759734920631 0.320761350467} BPADA_6FPDA_unit_2::H22 150 1 6 {} C 0.0 {0.396681690871 0.816413773307 0.286259222919} BPADA_6FPDA_unit_2::C34 151 1 6 {} C 0.0 {0.320980456086 0.690603560007 0.322369010088} BPADA_6FPDA_unit_2::C35 152 1 1 {} H 0.0 {0.288368120468 0.64286473486 0.335448953665} BPADA_6FPDA_unit_2::H23 153 1 6 {} C 0.0 {0.285822253015 0.752877646252 0.298151837841} BPADA_6FPDA_unit_2::C36 154 1 1 {} H 0.0 {0.227630804337 0.747837428047 0.295749872286} BPADA_6FPDA_unit_2::H24 155 1 6 {} C 0.0 {0.320837264915 0.81729363388 0.278775319569} BPADA_6FPDA_unit_2::C37 156 1 6 {} C 0.0 {0.275730799232 0.884820339275 0.256268427497} BPADA_6FPDA_unit_2::C38 157 1 6 {} C 0.0 {0.272651277079 0.943612564158 0.315155015275} BPADA_6FPDA_unit_2::C39 158 1 1 {} H 0.0 {0.173391990668 0.0882351598573 0.377031491131} BPADA_6FPDA_unit_2::H25 159 1 6 {} C 0.0 {0.216221674418 -0.00504818532072 0.320654060865} BPADA_6FPDA_unit_2::C40 160 1 1 {} H 0.0 {0.167796455368 -0.00718206987482 0.286492242768} BPADA_6FPDA_unit_2::H26 161 1 6 {} C 0.0 {0.219511440842 0.0511329626923 0.371631049316} BPADA_6FPDA_unit_2::C41 162 1 6 {} C 0.0 {0.331506471437 0.94936425584 0.362874612339} BPADA_6FPDA_unit_2::C42 163 1 1 {} H 0.0 {0.374741642378 0.908694025695 0.363061392642} BPADA_6FPDA_unit_2::H27 164 1 6 {} C 0.0 {0.336933271839 0.00588070655228 0.412203724992} BPADA_6FPDA_unit_2::C43 165 1 1 {} H 0.0 {0.383336434384 0.00835903362747 0.449026907363} BPADA_6FPDA_unit_2::H28 166 1 6 {} C 0.0 {0.280956744803 0.0578550075015 0.416555927126} BPADA_6FPDA_unit_2::C44 167 1 6 {} C 0.0 {0.305850907301 0.920234872437 0.187013955464} BPADA_6FPDA_unit_2::C45 168 1 6 {} C 0.0 {0.198379598522 0.860065587609 0.23627539582} BPADA_6FPDA_unit_2::C46 169 1 9 {} F 0.0 {0.152475612664 0.909380782193 0.206343801281} BPADA_6FPDA_unit_2::F1 170 1 9 {} F 0.0 {0.200908265918 0.803486657537 0.187269343587} BPADA_6FPDA_unit_2::F2 171 1 9 {} F 0.0 {0.165999079521 0.83935474534 0.300207417866} BPADA_6FPDA_unit_2::F3 172 1 9 {} F 0.0 {0.31681207869 0.870765613131 0.133132057488} BPADA_6FPDA_unit_2::F4 173 1 9 {} F 0.0 {0.25913553914 -0.0284842527292 0.161407732151} BPADA_6FPDA_unit_2::F5 174 1 9 {} F 0.0 {0.371235505613 0.952001686215 0.199041583895} BPADA_6FPDA_unit_2::F6 175 1 7 {} N 0.0 {0.775009736224 0.752478706646 0.473704352547} BPADA_6FPDA_unit_2::N3 176 1 6 {} C 0.0 {0.303285481307 0.150709393177 0.586827565016} BPADA_6FPDA_unit_3::C1 177 1 1 {} H 0.0 {0.155655998406 0.263767546365 0.589477990568} BPADA_6FPDA_unit_3::H1 178 1 6 {} C 0.0 {0.244824971275 0.190469407733 0.560311431274} BPADA_6FPDA_unit_3::C2 179 1 6 {} C 0.0 {0.200313150505 0.229261878984 0.607955935907} BPADA_6FPDA_unit_3::C3 180 1 6 {} C 0.0 {0.318068973857 0.139561346134 0.659204602218} BPADA_6FPDA_unit_3::C4 181 1 1 {} H 0.0 {0.362470549223 0.104414153087 0.676242567781} BPADA_6FPDA_unit_3::H2 182 1 6 {} C 0.0 {0.264562131427 0.166584216284 0.705933776937} BPADA_6FPDA_unit_3::C5 183 1 6 {} C 0.0 {0.21050309359 0.215949200313 0.682050852203} BPADA_6FPDA_unit_3::C6 184 1 1 {} H 0.0 {0.173635025569 0.240232349491 0.721271774115} BPADA_6FPDA_unit_3::H3 185 1 6 {} C 0.0 {0.23513658155 0.170099271226 0.483138213252} BPADA_6FPDA_unit_3::C7 186 1 6 {} C 0.0 {0.335862189972 0.107426009364 0.529232253469} BPADA_6FPDA_unit_3::C8 187 1 8 {} O 0.0 {0.193242567087 0.195172521041 0.437046347255} BPADA_6FPDA_unit_3::O1 188 1 8 {} O 0.0 {0.393566063826 0.0736987927909 0.532791215312} BPADA_6FPDA_unit_3::O2 189 1 8 {} O 0.0 {0.259611450903 0.138549916499 0.775717925647} BPADA_6FPDA_unit_3::O3 190 1 6 {} C 0.0 {0.310183352048 0.0835805217528 0.792369578175} BPADA_6FPDA_unit_3::C9 191 1 1 {} H 0.0 {0.479805718369 0.0692920488023 0.858908515771} BPADA_6FPDA_unit_3::H4 192 1 6 {} C 0.0 {0.37756860058 0.106419079657 0.817302634011} BPADA_6FPDA_unit_3::C10 193 1 1 {} H 0.0 {0.390313396782 0.164177648768 0.822239956609} BPADA_6FPDA_unit_3::H5 194 1 6 {} C 0.0 {0.42790351879 0.0535063664592 0.835225635778} BPADA_6FPDA_unit_3::C11 195 1 6 {} C 0.0 {0.292434291894 0.00998116122968 0.785552844603} BPADA_6FPDA_unit_3::C12 196 1 1 {} H 0.0 {0.238058506471 -0.00857529832887 0.771953268029} BPADA_6FPDA_unit_3::H6 197 1 6 {} C 0.0 {0.346697224052 0.958093259811 0.796789844335} BPADA_6FPDA_unit_3::C13 198 1 1 {} H 0.0 {0.333459176913 0.90056925136 0.78867477201} BPADA_6FPDA_unit_3::H7 199 1 6 {} C 0.0 {0.415876282063 -0.0200003737242 0.819155041308} BPADA_6FPDA_unit_3::C14 200 1 6 {} C 0.0 {0.478568101991 0.927817419714 0.829968814645} BPADA_6FPDA_unit_3::C15 201 1 6 {} C 0.0 {0.549416843444 0.960208795566 0.793022200661} BPADA_6FPDA_unit_3::C16 202 1 1 {} H 0.0 {0.608600447258 0.11403890402 0.702519260396} BPADA_6FPDA_unit_3::H8 203 1 6 {} C 0.0 {0.549390727176 0.0252541157433 0.751519591018} BPADA_6FPDA_unit_3::C17 204 1 1 {} H 0.0 {0.498704537361 0.0518816000369 0.736549359176} BPADA_6FPDA_unit_3::H9 205 1 6 {} C 0.0 {0.612927271207 0.0607961600127 0.729052259343} BPADA_6FPDA_unit_3::C18 206 1 6 {} C 0.0 {0.617790219034 0.925442310842 0.794168481908} BPADA_6FPDA_unit_3::C19 207 1 1 {} H 0.0 {0.622538265586 0.870511405668 0.816815026323} BPADA_6FPDA_unit_3::H10 208 1 6 {} C 0.0 {0.682480246362 0.958134239142 0.768142794487} BPADA_6FPDA_unit_3::C20 209 1 1 {} H 0.0 {0.732672951835 0.926294913411 0.770004770045} BPADA_6FPDA_unit_3::H11 210 1 6 {} C 0.0 {0.681507945123 0.0301418080235 0.742154716286} BPADA_6FPDA_unit_3::C21 211 1 8 {} O 0.0 {0.742068249711 0.073628177323 0.720377769116} BPADA_6FPDA_unit_3::O4 212 1 6 {} C 0.0 {0.800816089157 0.093851091091 0.763761106536} BPADA_6FPDA_unit_3::C22 213 1 1 {} H 0.0 {0.893873447767 0.0373182149833 0.915614470965} BPADA_6FPDA_unit_3::H12 214 1 6 {} C 0.0 {0.822607597836 0.0500447870116 0.821769290144} BPADA_6FPDA_unit_3::C23 215 1 1 {} H 0.0 {0.795492034726 0.998104002969 0.82890517613} BPADA_6FPDA_unit_3::H13 216 1 6 {} C 0.0 {0.879456410445 0.0695889797682 0.867725539124} BPADA_6FPDA_unit_3::C24 217 1 6 {} C 0.0 {0.841613440821 0.158482636634 0.748557024128} BPADA_6FPDA_unit_3::C25 218 1 1 {} H 0.0 {0.82712859631 0.1927543152 0.70225131091} BPADA_6FPDA_unit_3::H14 219 1 6 {} C 0.0 {0.902641332314 0.175322199618 0.791937442998} BPADA_6FPDA_unit_3::C26 220 1 6 {} C 0.0 {0.923450930577 0.128033438342 0.847927299188} BPADA_6FPDA_unit_3::C27 221 1 6 {} C 0.0 {0.461393882488 0.854583754112 0.796621004964} BPADA_6FPDA_unit_3::C28 222 1 6 {} C 0.0 {0.474847157164 0.911277837956 0.913311746911} BPADA_6FPDA_unit_3::C29 223 1 6 {} C 0.0 {0.961803434829 0.23188818265 0.785681855533} BPADA_6FPDA_unit_3::C30 224 1 6 {} C 0.0 {0.00231406790261 0.136258128845 0.854435579124} BPADA_6FPDA_unit_3::C31 225 1 7 {} N 0.0 {0.0207939130015 0.208046162377 0.833393584359} BPADA_6FPDA_unit_3::N2 226 1 1 {} H 0.0 {0.414674594201 0.828899369307 0.82438223495} BPADA_6FPDA_unit_3::H15 227 1 1 {} H 0.0 {0.507755137621 0.818521992381 0.806351549079} BPADA_6FPDA_unit_3::H16 228 1 1 {} H 0.0 {0.449202707399 0.858149295862 0.738514515283} BPADA_6FPDA_unit_3::H17 229 1 1 {} H 0.0 {0.466584943773 0.9605961712 0.945948744394} BPADA_6FPDA_unit_3::H18 230 1 1 {} H 0.0 {0.520117604998 0.877600240055 0.933626600957} BPADA_6FPDA_unit_3::H19 231 1 1 {} H 0.0 {0.424433313511 0.879443135746 0.92074959174} BPADA_6FPDA_unit_3::H20 232 1 8 {} O 0.0 {-0.0146022801815 -0.00903589684353 0.964081783537} BPADA_6FPDA_unit_3::O5 233 1 8 {} O 0.0 {0.966556384982 0.286852001365 0.748685167618} BPADA_6FPDA_unit_3::O6 234 1 6 {} C 0.0 {0.0845342762039 0.251780482952 0.85159263118} BPADA_6FPDA_unit_3::C32 235 1 1 {} H 0.0 {0.269072891598 0.244740005002 0.838204797465} BPADA_6FPDA_unit_3::H21 236 1 6 {} C 0.0 {0.155442582944 0.228202568885 0.839324849439} BPADA_6FPDA_unit_3::C33 237 1 1 {} H 0.0 {0.165920289245 0.176517485542 0.81328920317} BPADA_6FPDA_unit_3::H22 238 1 6 {} C 0.0 {0.217631901043 0.269172449411 0.854835266349} BPADA_6FPDA_unit_3::C34 239 1 6 {} C 0.0 {0.0794343612552 0.321398131842 0.882228187378} BPADA_6FPDA_unit_3::C35 240 1 1 {} H 0.0 {0.0273527477815 0.34669795945 0.89260975004} BPADA_6FPDA_unit_3::H23 241 1 6 {} C 0.0 {0.142113903628 0.362101732234 0.899920032388} BPADA_6FPDA_unit_3::C36 242 1 1 {} H 0.0 {0.131894989016 0.415303088763 0.923701435385} BPADA_6FPDA_unit_3::H24 243 1 6 {} C 0.0 {0.214799327821 0.337557742032 0.888799350191} BPADA_6FPDA_unit_3::C37 244 1 6 {} C 0.0 {0.289741381124 0.382258462192 0.899241587697} BPADA_6FPDA_unit_3::C38 245 1 6 {} C 0.0 {0.360830780826 0.33373291638 0.917049475695} BPADA_6FPDA_unit_3::C39 246 1 1 {} H 0.0 {0.547783233086 0.339531357106 0.943294901872} BPADA_6FPDA_unit_3::H25 247 1 6 {} C 0.0 {0.432120706713 0.360835558344 0.929652975479} BPADA_6FPDA_unit_3::C40 248 1 1 {} H 0.0 {0.442956672434 0.419212748074 0.931533464991} BPADA_6FPDA_unit_3::H26 249 1 6 {} C 0.0 {0.493785210727 0.314799381978 0.938515578174} BPADA_6FPDA_unit_3::C41 250 1 6 {} C 0.0 {0.355733712473 0.258322941356 0.92784817479} BPADA_6FPDA_unit_3::C42 251 1 1 {} H 0.0 {0.304186866364 0.230322125883 0.931975599512} BPADA_6FPDA_unit_3::H27 252 1 6 {} C 0.0 {0.414655709386 0.212540976715 0.938256768744} BPADA_6FPDA_unit_3::C43 253 1 1 {} H 0.0 {0.402674377221 0.155398899852 0.94649809484} BPADA_6FPDA_unit_3::H28 254 1 6 {} C 0.0 {0.486440858329 0.238409753515 0.937585312528} BPADA_6FPDA_unit_3::C44 255 1 6 {} C 0.0 {0.294484689679 0.421732543635 0.823005512355} BPADA_6FPDA_unit_3::C45 256 1 6 {} C 0.0 {0.287725384143 0.44793026446 -0.0424641801398} BPADA_6FPDA_unit_3::C46 257 1 9 {} F 0.0 {0.219653905992 0.461702318755 0.98382379928} BPADA_6FPDA_unit_3::F1 258 1 9 {} F 0.0 {0.331533652739 0.436449740911 0.016160447264} BPADA_6FPDA_unit_3::F2 259 1 9 {} F 0.0 {0.312416189617 0.512590619404 -0.0707655614559} BPADA_6FPDA_unit_3::F3 260 1 9 {} F 0.0 {0.242525859512 0.474799650952 0.817916947638} BPADA_6FPDA_unit_3::F4 261 1 9 {} F 0.0 {0.359864947626 0.452958474152 0.810204102431} BPADA_6FPDA_unit_3::F5 262 1 9 {} F 0.0 {0.28119543486 0.375103337675 0.766083974021} BPADA_6FPDA_unit_3::F6 263 1 7 {} N 0.0 {0.285285362717 0.11091125913 0.471122793593} BPADA_6FPDA_unit_3::N3 264 1 6 {} C 0.0 {0.647492704955 0.107984849895 0.92084963957} BPADA_6FPDA_unit_4::C1 265 1 1 {} H 0.0 {0.552537517257 0.965624075049 0.992246239403} BPADA_6FPDA_unit_4::H1 266 1 6 {} C 0.0 {0.590155359296 0.0667517306667 0.948751767326} BPADA_6FPDA_unit_4::C2 267 1 6 {} C 0.0 {0.597074390768 0.99421634828 0.966980655954} BPADA_6FPDA_unit_4::C3 268 1 6 {} C 0.0 {0.717373636296 0.0769485596131 0.921812500606} BPADA_6FPDA_unit_4::C4 269 1 1 {} H 0.0 {0.765339314125 0.111034567418 0.914576892699} BPADA_6FPDA_unit_4::H2 270 1 6 {} C 0.0 {0.723813369862 0.000482890316065 0.93835209946} BPADA_6FPDA_unit_4::C5 271 1 6 {} C 0.0 {0.6614650787 0.95901798086 0.951009549219} BPADA_6FPDA_unit_4::C6 272 1 1 {} H 0.0 {0.665212329892 0.900135784625 0.952688483397} BPADA_6FPDA_unit_4::H3 273 1 6 {} C 0.0 {0.528541777606 0.113002660697 0.966503903814} BPADA_6FPDA_unit_4::C7 274 1 6 {} C 0.0 {0.618221861902 0.185374312447 0.911953757555} BPADA_6FPDA_unit_4::C8 275 1 8 {} O 0.0 {0.475952861219 0.0947510889403 0.00423517503778} BPADA_6FPDA_unit_4::O1 276 1 8 {} O 0.0 {0.649897423282 0.24031706164 0.891848471577} BPADA_6FPDA_unit_4::O2 277 1 8 {} O 0.0 {0.791065489961 -0.0324972900664 0.94335220504} BPADA_6FPDA_unit_4::O3 278 1 6 {} C 0.0 {0.805179970557 0.897663092682 -0.025019539048} BPADA_6FPDA_unit_4::C9 279 1 1 {} H 0.0 {0.745885533939 0.766122681252 0.0901068695755} BPADA_6FPDA_unit_4::H4 280 1 6 {} C 0.0 {0.759473807852 0.858495175051 0.0221263061466} BPADA_6FPDA_unit_4::C10 281 1 1 {} H 0.0 {0.706580740575 0.878408382705 0.03977903179} BPADA_6FPDA_unit_4::H5 282 1 6 {} C 0.0 {0.784232757565 0.793898206932 0.0541773573692} BPADA_6FPDA_unit_4::C11 283 1 6 {} C 0.0 {0.876327035863 0.872516849603 0.964065818531} BPADA_6FPDA_unit_4::C12 284 1 1 {} H 0.0 {0.9162069446 0.906587295167 0.935869879569} BPADA_6FPDA_unit_4::H6 285 1 6 {} C 0.0 {0.900134457078 0.808660894251 -0.00213677445692} BPADA_6FPDA_unit_4::C13 286 1 1 {} H 0.0 {0.956266320353 0.790914742167 -0.011525032242} BPADA_6FPDA_unit_4::H7 287 1 6 {} C 0.0 {0.855017673716 0.767297987095 0.043466487381} BPADA_6FPDA_unit_4::C14 288 1 6 {} C 0.0 {0.883297937584 0.6973574352 0.0802428727814} BPADA_6FPDA_unit_4::C15 289 1 6 {} C 0.0 {0.919994183595 0.647788182369 0.0244146054603} BPADA_6FPDA_unit_4::C16 290 1 1 {} H 0.0 {0.0798039606832 0.562031115945 0.977892285031} BPADA_6FPDA_unit_4::H8 291 1 6 {} C 0.0 {0.993919250733 0.628405065897 0.025791441469} BPADA_6FPDA_unit_4::C17 292 1 1 {} H 0.0 {0.0316490359689 0.65144338471 0.0654125741042} BPADA_6FPDA_unit_4::H9 293 1 6 {} C 0.0 {0.0219312856335 0.575540730528 0.978689139024} BPADA_6FPDA_unit_4::C18 294 1 6 {} C 0.0 {0.875308332841 0.61611677601 0.97203576825} BPADA_6FPDA_unit_4::C19 295 1 1 {} H 0.0 {0.818345267712 0.632160426249 0.968041412686} BPADA_6FPDA_unit_4::H10 296 1 6 {} C 0.0 {0.901769964714 0.562841419291 0.926261762327} BPADA_6FPDA_unit_4::C20 297 1 1 {} H 0.0 {0.865262967382 0.538992019039 0.886597863282} BPADA_6FPDA_unit_4::H11 298 1 6 {} C 0.0 {0.974349212496 0.540697940532 0.931869432541} BPADA_6FPDA_unit_4::C21 299 1 8 {} O 0.0 {0.00187403864107 0.484002243504 0.888584054898} BPADA_6FPDA_unit_4::O4 300 1 6 {} C 0.0 {0.946495589239 0.445734920398 0.854967514029} BPADA_6FPDA_unit_4::C22 301 1 1 {} H 0.0 {0.783739011891 0.363152715419 0.89739915003} BPADA_6FPDA_unit_4::H12 302 1 6 {} C 0.0 {0.890031658807 0.416722034579 0.898251851921} BPADA_6FPDA_unit_4::C23 303 1 1 {} H 0.0 {0.893361800907 0.421288164615 0.957321552544} BPADA_6FPDA_unit_4::H13 304 1 6 {} C 0.0 {0.828853939243 0.386365841274 0.866115875232} BPADA_6FPDA_unit_4::C24 305 1 6 {} C 0.0 {0.946930650154 0.441945596979 0.779038359353} BPADA_6FPDA_unit_4::C25 306 1 1 {} H 0.0 {0.993599250014 0.461067263534 0.747471759383} BPADA_6FPDA_unit_4::H14 307 1 6 {} C 0.0 {0.885505415115 0.410967439697 0.747967204578} BPADA_6FPDA_unit_4::C26 308 1 6 {} C 0.0 {0.828523002548 0.385223718669 0.790680346275} BPADA_6FPDA_unit_4::C27 309 1 6 {} C 0.0 {0.820570467148 0.653925744985 0.114641577813} BPADA_6FPDA_unit_4::C28 310 1 6 {} C 0.0 {0.940962755307 0.711687423399 0.138391561921} BPADA_6FPDA_unit_4::C29 311 1 6 {} C 0.0 {0.869156365088 0.393504561731 0.670594175213} BPADA_6FPDA_unit_4::C30 312 1 6 {} C 0.0 {0.775847514832 0.348061387342 0.744802166726} BPADA_6FPDA_unit_4::C31 313 1 7 {} N 0.0 {0.801701234039 0.353402541056 0.672129959225} BPADA_6FPDA_unit_4::N2 314 1 1 {} H 0.0 {0.793134530466 0.683020097745 0.159062664682} BPADA_6FPDA_unit_4::H15 315 1 1 {} H 0.0 {0.843347334101 0.603606722159 0.137271287073} BPADA_6FPDA_unit_4::H16 316 1 1 {} H 0.0 {0.778296382198 0.63947620938 0.0746580903314} BPADA_6FPDA_unit_4::H17 317 1 1 {} H 0.0 {0.990498947586 0.732146232194 0.11230331958} BPADA_6FPDA_unit_4::H18 318 1 1 {} H 0.0 {0.954364652232 0.66068185102 0.167517947395} BPADA_6FPDA_unit_4::H19 319 1 1 {} H 0.0 {0.925272077445 0.751534149556 0.179162677989} BPADA_6FPDA_unit_4::H20 320 1 8 {} O 0.0 {0.722472525074 0.315206094552 0.766845179126} BPADA_6FPDA_unit_4::O5 321 1 8 {} O 0.0 {0.904545216342 0.408278987838 0.616402044484} BPADA_6FPDA_unit_4::O6 322 1 6 {} C 0.0 {0.782621614023 0.30123639319 0.618595209573} BPADA_6FPDA_unit_4::C32 323 1 1 {} H 0.0 {0.819919300791 0.247377091818 0.447592307351} BPADA_6FPDA_unit_4::H21 324 1 6 {} C 0.0 {0.808673141008 0.30429249804 0.547003827881} BPADA_6FPDA_unit_4::C33 325 1 1 {} H 0.0 {0.839625209668 0.351054494834 0.527122000361} BPADA_6FPDA_unit_4::H22 326 1 6 {} C 0.0 {0.800684435085 0.243221806155 0.503095415211} BPADA_6FPDA_unit_4::C34 327 1 6 {} C 0.0 {0.745423718042 0.239141999312 0.641884443698} BPADA_6FPDA_unit_4::C35 328 1 1 {} H 0.0 {0.726887526695 0.233836299413 0.697600154949} BPADA_6FPDA_unit_4::H23 329 1 6 {} C 0.0 {0.737978056627 0.179148700999 0.597661817414} BPADA_6FPDA_unit_4::C36 330 1 1 {} H 0.0 {0.710777697052 0.131995522893 0.620320814949} BPADA_6FPDA_unit_4::H24 331 1 6 {} C 0.0 {0.767355971008 0.179159190982 0.528472756829} BPADA_6FPDA_unit_4::C37 332 1 6 {} C 0.0 {0.751007219351 0.11671113871 0.477122903538} BPADA_6FPDA_unit_4::C38 333 1 6 {} C 0.0 {0.816136541141 0.0753087374142 0.447729928737} BPADA_6FPDA_unit_4::C39 334 1 1 {} H 0.0 {0.955886316934 0.96836511085 0.509282784795} BPADA_6FPDA_unit_4::H25 335 1 6 {} C 0.0 {0.865555126466 0.042698413871 0.495819090525} BPADA_6FPDA_unit_4::C40 336 1 1 {} H 0.0 {0.861075092767 0.0548438572988 0.553881397628} BPADA_6FPDA_unit_4::H26 337 1 6 {} C 0.0 {0.919066282201 0.995143191645 0.471058996813} BPADA_6FPDA_unit_4::C41 338 1 6 {} C 0.0 {0.825279933563 0.0649086201889 0.373186952706} BPADA_6FPDA_unit_4::C42 339 1 1 {} H 0.0 {0.792999138864 0.0918895204546 0.331819110884} BPADA_6FPDA_unit_4::H27 340 1 6 {} C 0.0 {0.87864296568 0.0188523587725 0.347643545} BPADA_6FPDA_unit_4::C43 341 1 1 {} H 0.0 {0.885510921254 0.0115231995448 0.289346298319} BPADA_6FPDA_unit_4::H28 342 1 6 {} C 0.0 {0.923419003661 0.981036481795 0.396097008603} BPADA_6FPDA_unit_4::C44 343 1 6 {} C 0.0 {0.700257805264 0.0559191315178 0.512551497978} BPADA_6FPDA_unit_4::C45 344 1 6 {} C 0.0 {0.709898120643 0.155449354123 0.415302995478} BPADA_6FPDA_unit_4::C46 345 1 9 {} F 0.0 {0.754955667169 0.195061210383 0.370541668982} BPADA_6FPDA_unit_4::F1 346 1 9 {} F 0.0 {0.672953530622 0.108900365648 0.371746015862} BPADA_6FPDA_unit_4::F2 347 1 9 {} F 0.0 {0.661536438085 0.203190855421 0.443191493767} BPADA_6FPDA_unit_4::F3 348 1 9 {} F 0.0 {0.68118290116 0.00431450185063 0.463997447331} BPADA_6FPDA_unit_4::F4 349 1 9 {} F 0.0 {0.735016763891 0.0217356077152 0.569042593473} BPADA_6FPDA_unit_4::F5 350 1 9 {} F 0.0 {0.636296784131 0.081545622245 0.541262644583} BPADA_6FPDA_unit_4::F6 351 1 7 {} N 0.0 {0.54286399689 0.183533530236 0.937043018024} BPADA_6FPDA_unit_4::N3 352 1 6 {} C 0.0 {0.0179526169707 0.813729169872 0.348515808194} BPADA_6FPDA_unit_5::C1 353 1 1 {} H 0.0 {0.0184427456248 0.837814843878 0.163526904673} BPADA_6FPDA_unit_5::H1 354 1 6 {} C 0.0 {0.00590764702994 0.844218428442 0.280021801465} BPADA_6FPDA_unit_5::C2 355 1 6 {} C 0.0 {0.0290318812588 0.811561940743 0.216084659675} BPADA_6FPDA_unit_5::C3 356 1 6 {} C 0.0 {0.0605331495167 0.752581266782 0.35770136245} BPADA_6FPDA_unit_5::C4 357 1 1 {} H 0.0 {0.0777147617538 0.733510339848 0.411163277116} BPADA_6FPDA_unit_5::H2 358 1 6 {} C 0.0 {0.0907871351007 0.725032573676 0.293887169165} BPADA_6FPDA_unit_5::C5 359 1 6 {} C 0.0 {0.0701190361831 0.748270596055 0.223833100699} BPADA_6FPDA_unit_5::C6 360 1 1 {} H 0.0 {0.0924411621976 0.721153915606 0.175941487134} BPADA_6FPDA_unit_5::H3 361 1 6 {} C 0.0 {0.978879420588 0.918104765 0.289155377524} BPADA_6FPDA_unit_5::C7 362 1 6 {} C 0.0 {0.993176316837 0.86539087226 0.404774802512} BPADA_6FPDA_unit_5::C8 363 1 8 {} O 0.0 {0.970332994443 0.964400880404 0.241703565579} BPADA_6FPDA_unit_5::O1 364 1 8 {} O 0.0 {0.99457358605 0.857405473639 0.471382319147} BPADA_6FPDA_unit_5::O2 365 1 8 {} O 0.0 {0.152556201073 0.682226539984 0.303640130308} BPADA_6FPDA_unit_5::O3 366 1 6 {} C 0.0 {0.140893964026 0.615232258239 0.270442125663} BPADA_6FPDA_unit_5::C9 367 1 1 {} H 0.0 {0.0241906757329 0.483050622632 0.314493129499} BPADA_6FPDA_unit_5::H4 368 1 6 {} C 0.0 {0.101200658191 0.567942437188 0.313935040183} BPADA_6FPDA_unit_5::C10 369 1 1 {} H 0.0 {0.0993919098161 0.578323162904 0.372513914181} BPADA_6FPDA_unit_5::H5 370 1 6 {} C 0.0 {0.0591087889558 0.516126362089 0.279872958758} BPADA_6FPDA_unit_5::C11 371 1 6 {} C 0.0 {0.152327187518 0.604934027751 0.196338195844} BPADA_6FPDA_unit_5::C12 372 1 1 {} H 0.0 {0.187099877629 0.641367711971 0.164482060204} BPADA_6FPDA_unit_5::H6 373 1 6 {} C 0.0 {0.110901108652 0.550746240734 0.163140895721} BPADA_6FPDA_unit_5::C13 374 1 1 {} H 0.0 {0.116421896303 0.543391277336 0.104496553842} BPADA_6FPDA_unit_5::H7 375 1 6 {} C 0.0 {0.0603491760842 0.509726758159 0.203430351832} BPADA_6FPDA_unit_5::C14 376 1 6 {} C 0.0 {0.0129111950208 0.452490339526 0.166579295493} BPADA_6FPDA_unit_5::C15 377 1 6 {} C 0.0 {0.931342816607 0.471202602223 0.158587929894} BPADA_6FPDA_unit_5::C16 378 1 1 {} H 0.0 {0.780340302086 0.484594111296 0.262821190934} BPADA_6FPDA_unit_5::H8 379 1 6 {} C 0.0 {0.885525733419 0.477939883566 0.219265944217} BPADA_6FPDA_unit_5::C17 380 1 1 {} H 0.0 {0.90714437691 0.475415704073 0.274804140074} BPADA_6FPDA_unit_5::H9 381 1 6 {} C 0.0 {0.810267739791 0.486027457863 0.212012804199} BPADA_6FPDA_unit_5::C18 382 1 6 {} C 0.0 {0.896783315877 0.471043204949 0.0904282600839} BPADA_6FPDA_unit_5::C19 383 1 1 {} H 0.0 {0.9304428375 0.46597548293 0.0419326213031} BPADA_6FPDA_unit_5::H10 384 1 6 {} C 0.0 {0.821904620241 0.481514076977 0.0818331341263} BPADA_6FPDA_unit_5::C20 385 1 1 {} H 0.0 {0.798247591206 0.486711298927 0.0274844423373} BPADA_6FPDA_unit_5::H11 386 1 6 {} C 0.0 {0.777883570428 0.492916438864 0.142587658107} BPADA_6FPDA_unit_5::C21 387 1 8 {} O 0.0 {0.704795021833 0.513545558431 0.126588929843} BPADA_6FPDA_unit_5::O4 388 1 6 {} C 0.0 {0.676310999691 0.573837655479 0.16277894471} BPADA_6FPDA_unit_5::C22 389 1 1 {} H 0.0 {0.688930099566 0.651081156397 0.33195902987} BPADA_6FPDA_unit_5::H12 390 1 6 {} C 0.0 {0.688180996247 0.579713390659 0.238131076388} BPADA_6FPDA_unit_5::C23 391 1 1 {} H 0.0 {0.709724894815 0.534449828784 0.268476244147} BPADA_6FPDA_unit_5::H13 392 1 6 {} C 0.0 {0.676489306182 0.64412466203 0.274527744224} BPADA_6FPDA_unit_5::C24 393 1 6 {} C 0.0 {0.638911574403 0.628842609955 0.123630634014} BPADA_6FPDA_unit_5::C25 394 1 1 {} H 0.0 {0.626744412862 0.621948771318 0.0656825559899} BPADA_6FPDA_unit_5::H14 395 1 6 {} C 0.0 {0.622442778454 0.693216096277 0.162329595012} BPADA_6FPDA_unit_5::C26 396 1 6 {} C 0.0 {0.645664877128 0.699583586094 0.23451860113} BPADA_6FPDA_unit_5::C27 397 1 6 {} C 0.0 {0.0160126418637 0.385950354618 0.217324668323} BPADA_6FPDA_unit_5::C28 398 1 6 {} C 0.0 {0.0461023888447 0.436737121277 0.0916738202181} BPADA_6FPDA_unit_5::C29 399 1 6 {} C 0.0 {0.583972779457 0.764347490467 0.144532929839} BPADA_6FPDA_unit_5::C30 400 1 6 {} C 0.0 {0.63163023477 0.771612073819 0.262772157136} BPADA_6FPDA_unit_5::C31 401 1 7 {} N 0.0 {0.59029291188 0.809105319088 0.210077113066} BPADA_6FPDA_unit_5::N2 402 1 1 {} H 0.0 {0.0715652274148 0.363415285207 0.21989509359} BPADA_6FPDA_unit_5::H15 403 1 1 {} H 0.0 {0.977553410436 0.345425076157 0.198035223634} BPADA_6FPDA_unit_5::H16 404 1 1 {} H 0.0 {-0.00102357013644 0.399505166531 0.273063770793} BPADA_6FPDA_unit_5::H17 405 1 1 {} H 0.0 {0.0438261754408 0.485374356031 0.0570303418272} BPADA_6FPDA_unit_5::H18 406 1 1 {} H 0.0 {0.0176521088292 0.393757257951 0.0620600550544} BPADA_6FPDA_unit_5::H19 407 1 1 {} H 0.0 {0.103129974876 0.420040513269 0.098346225585} BPADA_6FPDA_unit_5::H20 408 1 8 {} O 0.0 {0.652268062875 0.795039309954 0.322202877336} BPADA_6FPDA_unit_5::O5 409 1 8 {} O 0.0 {0.552267938537 0.782071927842 0.0882912525904} BPADA_6FPDA_unit_5::O6 410 1 6 {} C 0.0 {0.558293863788 0.877323842315 0.229238284804} BPADA_6FPDA_unit_5::C32 411 1 1 {} H 0.0 {0.509416691292 -0.0253066663434 0.375172330945} BPADA_6FPDA_unit_5::H21 412 1 6 {} C 0.0 {0.552363897182 0.896643190706 0.300874859562} BPADA_6FPDA_unit_5::C33 413 1 1 {} H 0.0 {0.56648092927 0.860557966371 0.345793470807} BPADA_6FPDA_unit_5::H22 414 1 6 {} C 0.0 {0.533737408764 0.972627652301 0.320413904955} BPADA_6FPDA_unit_5::C34 415 1 6 {} C 0.0 {0.534309840581 0.928693012738 0.174498443292} BPADA_6FPDA_unit_5::C35 416 1 1 {} H 0.0 {0.533748142313 0.91062807335 0.117956072848} BPADA_6FPDA_unit_5::H23 417 1 6 {} C 0.0 {0.501936032977 0.993563963113 0.192045537731} BPADA_6FPDA_unit_5::C36 418 1 1 {} H 0.0 {0.481827497293 0.0259540622478 0.147100899831} BPADA_6FPDA_unit_5::H24 419 1 6 {} C 0.0 {0.494064368005 0.0186983119597 0.266712297974} BPADA_6FPDA_unit_5::C37 420 1 6 {} C 0.0 {0.45820214284 0.0808480569614 0.29123790746} BPADA_6FPDA_unit_5::C38 421 1 6 {} C 0.0 {0.454750818567 0.118107561495 0.362038431441} BPADA_6FPDA_unit_5::C39 422 1 1 {} H 0.0 {0.355260413155 0.248620300927 0.455695761397} BPADA_6FPDA_unit_5::H25 423 1 6 {} C 0.0 {0.397464603768 0.166621598411 0.382256866265} BPADA_6FPDA_unit_5::C40 424 1 1 {} H 0.0 {0.345071869245 0.16689731065 0.35482257011} BPADA_6FPDA_unit_5::H26 425 1 6 {} C 0.0 {0.402089467049 0.21433617386 0.441087626509} BPADA_6FPDA_unit_5::C41 426 1 6 {} C 0.0 {0.514511225163 0.115994472572 0.409636286108} BPADA_6FPDA_unit_5::C42 427 1 1 {} H 0.0 {0.5610617305 0.0822607841922 0.396125512731} BPADA_6FPDA_unit_5::H27 428 1 6 {} C 0.0 {0.517200493307 0.159187504266 0.470982051258} BPADA_6FPDA_unit_5::C43 429 1 1 {} H 0.0 {0.562960024583 0.151063231414 0.507249635293} BPADA_6FPDA_unit_5::H28 430 1 6 {} C 0.0 {0.463212569727 0.211247513934 0.48636005565} BPADA_6FPDA_unit_5::C44 431 1 6 {} C 0.0 {0.500194878461 0.270265409569 0.202159600087} BPADA_6FPDA_unit_5::C45 432 1 6 {} C 0.0 {0.408136288045 0.117934524813 0.238867832576} BPADA_6FPDA_unit_5::C46 433 1 9 {} F 0.0 {0.341277901407 0.0838448198816 0.246951499489} BPADA_6FPDA_unit_5::F1 434 1 9 {} F 0.0 {0.393992953338 0.190231270992 0.251211861607} BPADA_6FPDA_unit_5::F2 435 1 9 {} F 0.0 {0.429117892272 0.116231201834 0.168248748622} BPADA_6FPDA_unit_5::F3 436 1 9 {} F 0.0 {0.513607832007 0.303146256581 0.138085081663} BPADA_6FPDA_unit_5::F4 437 1 9 {} F 0.0 {0.466010625193 0.321498547069 0.241338742373} BPADA_6FPDA_unit_5::F5 438 1 9 {} F 0.0 {0.60546347037 0.0086167212549 0.329243966937} BPADA_6FPDA_unit_5::F6 439 1 7 {} N 0.0 {0.968780482138 0.927493638393 0.36691207019} BPADA_6FPDA_unit_5::N3 440 1 6 {} C 0.0 {0.458417560229 0.284768343992 0.672155330241} BPADA_6FPDA_unit_6::C1 441 1 1 {} H 0.0 {0.639709115999 0.253320285247 0.696997267071} BPADA_6FPDA_unit_6::H1 442 1 6 {} C 0.0 {0.52956576253 0.259757999729 0.661423933144} BPADA_6FPDA_unit_6::C2 443 1 6 {} C 0.0 {0.585080666596 0.270403503423 0.711070228484} BPADA_6FPDA_unit_6::C3 444 1 6 {} C 0.0 {0.442849209534 0.32826807729 0.732486295195} BPADA_6FPDA_unit_6::C4 445 1 1 {} H 0.0 {0.390115773706 0.354111130067 0.737722979247} BPADA_6FPDA_unit_6::H2 446 1 6 {} C 0.0 {0.503029977059 0.349041288395 0.775075285183} BPADA_6FPDA_unit_6::C5 447 1 6 {} C 0.0 {0.571313021158 0.316146932379 0.769333720758} BPADA_6FPDA_unit_6::C6 448 1 1 {} H 0.0 {0.615632416168 0.334980116794 0.803970725707} BPADA_6FPDA_unit_6::H3 449 1 6 {} C 0.0 {0.54134256059 0.251880603077 0.584054480349} BPADA_6FPDA_unit_6::C7 450 1 6 {} C 0.0 {0.418751727264 0.279834616809 0.600945404498} BPADA_6FPDA_unit_6::C8 451 1 8 {} O 0.0 {0.599143421668 0.255457428729 0.550790680626} BPADA_6FPDA_unit_6::O1 452 1 8 {} O 0.0 {0.357059172294 0.300511365174 0.585503299699} BPADA_6FPDA_unit_6::O2 453 1 8 {} O 0.0 {0.502996757876 0.411059949381 0.817910503714} BPADA_6FPDA_unit_6::O3 454 1 6 {} C 0.0 {0.50714864657 0.475799188199 0.777800945723} BPADA_6FPDA_unit_6::C9 455 1 1 {} H 0.0 {0.462374189052 0.548434623129 0.614586916422} BPADA_6FPDA_unit_6::H4 456 1 6 {} C 0.0 {0.483951103926 0.479383901932 0.705391484732} BPADA_6FPDA_unit_6::C10 457 1 1 {} H 0.0 {0.464158354715 0.431658973369 0.676463333493} BPADA_6FPDA_unit_6::H5 458 1 6 {} C 0.0 {0.483646768225 0.545698189114 0.670119256208} BPADA_6FPDA_unit_6::C11 459 1 6 {} C 0.0 {0.532394734799 0.537537066528 0.814005996006} BPADA_6FPDA_unit_6::C12 460 1 1 {} H 0.0 {0.553043449996 0.533234565964 0.869704545799} BPADA_6FPDA_unit_6::H6 461 1 6 {} C 0.0 {0.531335147169 0.604261782403 0.777271387257} BPADA_6FPDA_unit_6::C13 462 1 1 {} H 0.0 {0.551372188802 0.652164229007 0.806125332075} BPADA_6FPDA_unit_6::H7 463 1 6 {} C 0.0 {0.506618764857 0.609066684507 0.705098028448} BPADA_6FPDA_unit_6::C14 464 1 6 {} C 0.0 {0.50607690401 0.678117020137 0.659346435732} BPADA_6FPDA_unit_6::C15 465 1 6 {} C 0.0 {0.434052392264 0.684019701875 0.61685884002} BPADA_6FPDA_unit_6::C16 466 1 1 {} H 0.0 {0.365608579062 0.745760389216 0.454574037266} BPADA_6FPDA_unit_6::H8 467 1 6 {} C 0.0 {0.432014756232 0.715337052338 0.547180112204} BPADA_6FPDA_unit_6::C17 468 1 1 {} H 0.0 {0.482115585189 0.735460656429 0.521819588965} BPADA_6FPDA_unit_6::H9 469 1 6 {} C 0.0 {0.366569790764 0.721441464905 0.508778561789} BPADA_6FPDA_unit_6::C18 470 1 6 {} C 0.0 {0.367548682499 0.661704097288 0.648490334681} BPADA_6FPDA_unit_6::C19 471 1 1 {} H 0.0 {0.36669068525 0.638697932287 0.703542486085} BPADA_6FPDA_unit_6::H10 472 1 6 {} C 0.0 {0.301941890812 0.666590151301 0.610257140736} BPADA_6FPDA_unit_6::C20 473 1 1 {} H 0.0 {0.250712709215 0.647902778894 0.634376895676} BPADA_6FPDA_unit_6::H11 474 1 6 {} C 0.0 {0.302540253853 0.695633905951 0.54004161951} BPADA_6FPDA_unit_6::C21 475 1 8 {} O 0.0 {0.236004759531 0.702967022498 0.502007588582} BPADA_6FPDA_unit_6::O4 476 1 6 {} C 0.0 {0.208798463057 0.771725173898 0.515915373658} BPADA_6FPDA_unit_6::C22 477 1 1 {} H 0.0 {0.239699896436 0.950581590299 0.468331967811} BPADA_6FPDA_unit_6::H12 478 1 6 {} C 0.0 {0.235513090011 0.832170850955 0.476995198641} BPADA_6FPDA_unit_6::C23 479 1 1 {} H 0.0 {0.273017201526 0.823075244319 0.432032434744} BPADA_6FPDA_unit_6::H13 480 1 6 {} C 0.0 {0.217093745259 0.90334898426 0.496323141914} BPADA_6FPDA_unit_6::C24 481 1 6 {} C 0.0 {0.157684298279 0.78015671571 0.571869897919} BPADA_6FPDA_unit_6::C25 482 1 1 {} H 0.0 {0.135140727095 0.734896902786 0.603625714942} BPADA_6FPDA_unit_6::H14 483 1 6 {} C 0.0 {0.138836952654 0.851140891676 0.58841007758} BPADA_6FPDA_unit_6::C26 484 1 6 {} C 0.0 {0.169508897538 0.912104242351 0.554366083906} BPADA_6FPDA_unit_6::C27 485 1 6 {} C 0.0 {0.574266884087 0.677058254777 0.61036607597} BPADA_6FPDA_unit_6::C28 486 1 6 {} C 0.0 {0.509175264341 0.7439767986 0.708473070249} BPADA_6FPDA_unit_6::C29 487 1 6 {} C 0.0 {0.0868391988712 0.874532192896 0.643810251174} BPADA_6FPDA_unit_6::C30 488 1 6 {} C 0.0 {0.144151466836 0.978033763321 0.591476621441} BPADA_6FPDA_unit_6::C31 489 1 7 {} N 0.0 {0.0938864399089 0.953263372004 0.645560244308} BPADA_6FPDA_unit_6::N2 490 1 1 {} H 0.0 {0.621833429653 0.666425998033 0.645202396194} BPADA_6FPDA_unit_6::H15 491 1 1 {} H 0.0 {0.5832721212 0.72965903667 0.582839752797} BPADA_6FPDA_unit_6::H16 492 1 1 {} H 0.0 {0.571237917392 0.633459198258 0.569369435608} BPADA_6FPDA_unit_6::H17 493 1 1 {} H 0.0 {0.462798164815 0.741307010906 0.746161041788} BPADA_6FPDA_unit_6::H18 494 1 1 {} H 0.0 {0.505666214708 0.794422998504 0.676544580238} BPADA_6FPDA_unit_6::H19 495 1 1 {} H 0.0 {0.55984825453 0.745635344594 0.740442374756} BPADA_6FPDA_unit_6::H20 496 1 8 {} O 0.0 {0.160301999387 0.0424882825298 0.58350886804} BPADA_6FPDA_unit_6::O5 497 1 8 {} O 0.0 {0.0463777266534 0.83798945322 0.681718942757} BPADA_6FPDA_unit_6::O6 498 1 6 {} C 0.0 {0.0763637826421 -0.00624008715416 0.706712816583} BPADA_6FPDA_unit_6::C32 499 1 1 {} H 0.0 {0.159339694277 0.0954282853117 0.835608190793} BPADA_6FPDA_unit_6::H21 500 1 6 {} C 0.0 {0.128726705197 0.0408075345908 0.737793309146} BPADA_6FPDA_unit_6::C33 501 1 1 {} H 0.0 {0.181437969082 0.045140933939 0.711546879163} BPADA_6FPDA_unit_6::H22 502 1 6 {} C 0.0 {0.114837151843 0.0732694500094 0.803966782975} BPADA_6FPDA_unit_6::C34 503 1 6 {} C 0.0 {0.012668656551 0.97714486165 0.745299758359} BPADA_6FPDA_unit_6::C35 504 1 1 {} H 0.0 {0.978215588709 0.931250516178 0.728091246418} BPADA_6FPDA_unit_6::H23 505 1 6 {} C 0.0 {-0.00150282065368 0.0145746991588 0.808352412809} BPADA_6FPDA_unit_6::C36 506 1 1 {} H 0.0 {0.950318311208 0.000640172802101 0.838830729449} BPADA_6FPDA_unit_6::H24 507 1 6 {} C 0.0 {0.0430529442537 0.0730065146379 0.83324515187} BPADA_6FPDA_unit_6::C37 508 1 6 {} C 0.0 {0.00593441024038 0.0808493093628 0.0568870960291} BPADA_6FPDA_unit_6::C38 509 1 6 {} C 0.0 {0.95397303312 0.140717706522 0.0281850779166} BPADA_6FPDA_unit_6::C39 510 1 1 {} H 0.0 {0.787340595528 0.195369524919 0.0859307197031} BPADA_6FPDA_unit_6::H25 511 1 6 {} C 0.0 {0.885709491886 0.140280406314 0.0622513774899} BPADA_6FPDA_unit_6::C40 512 1 1 {} H 0.0 {0.875233167012 0.100051910895 0.104071418742} BPADA_6FPDA_unit_6::H26 513 1 6 {} C 0.0 {0.834496305974 0.194659021108 0.0502206501692} BPADA_6FPDA_unit_6::C41 514 1 6 {} C 0.0 {0.967710885016 0.199786995452 0.981199486567} BPADA_6FPDA_unit_6::C42 515 1 1 {} H 0.0 {0.0220082425347 0.212740280446 0.96229628978} BPADA_6FPDA_unit_6::H27 516 1 6 {} C 0.0 {0.914364748368 0.252387717507 0.965604343369} BPADA_6FPDA_unit_6::C43 517 1 1 {} H 0.0 {0.929689561339 0.299279827333 0.931762205556} BPADA_6FPDA_unit_6::H28 518 1 6 {} C 0.0 {0.847587863104 0.251287753685 0.00134552198694} BPADA_6FPDA_unit_6::C44 519 1 6 {} C 0.0 {-0.0170055877719 0.00209835649243 0.0317468383041} BPADA_6FPDA_unit_6::C45 520 1 6 {} C 0.0 {0.0895425324937 0.0880728620814 0.0376747290751} BPADA_6FPDA_unit_6::C46 521 1 9 {} F 0.0 {0.102714712846 0.148560809437 -0.00244713210328} BPADA_6FPDA_unit_6::F1 522 1 9 {} F 0.0 {0.131091666674 0.0894202712663 0.0989426541913} BPADA_6FPDA_unit_6::F2 523 1 9 {} F 0.0 {0.116327324739 0.032137456896 -0.00310488043439} BPADA_6FPDA_unit_6::F3 524 1 9 {} F 0.0 {0.00159686054907 0.0851602337098 0.133405565418} BPADA_6FPDA_unit_6::F4 525 1 9 {} F 0.0 {0.911642255186 -0.00917282190436 0.063968201108} BPADA_6FPDA_unit_6::F5 526 1 9 {} F 0.0 {0.025409677158 -0.0500109738136 0.0767157268231} BPADA_6FPDA_unit_6::F6 527 1 7 {} N 0.0 {0.470803138026 0.251481302141 0.550774141805} BPADA_6FPDA_unit_6::N3 528 1 1 {} H 0.0 {0.0652510019549 0.150523217374 0.498007773108} H_head 529 1 1 {} H 0.0 {0.806972888015 0.294658859603 0.994491595453} H_tail 530 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} {18.30721935 18.30721935 18.30721935 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{18.30721935 0 0} {0 18.30721935 0} {0 0 18.30721935}} {{0.0546232598672 0 0} {0 0.0546232598672 0} {0 0 0.0546232598672}} @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 13 6 0 0 8 7 0 0 11 9 0 0 87 9 0 0 12 10 0 0 87 10 0 0 14 13 0 0 16 14 0 0 19 14 0 0 18 15 0 0 17 16 0 0 18 16 0 0 23 18 0 0 20 19 0 0 21 19 0 0 22 21 0 0 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