(C66N6O15H31)(P1)_PMDAODA_6_opt
1.0
14.70100846 0.00000000 0.00000000
0.00000000 14.70100846 0.00000000
0.00000000 0.00000000 14.70100846
C N O H
132 12 30 62
Direct
0.17298807 0.22251000 0.25300227 # 1 oxydiphenylene_pyromellitide_1::C1
0.14697634 0.30014844 0.18842720 # 2 oxydiphenylene_pyromellitide_1::C2
0.06341977 0.33763113 0.21544156 # 3 oxydiphenylene_pyromellitide_1::C3
0.02782498 0.28646478 0.29915521 # 4 oxydiphenylene_pyromellitide_1::C4
0.02360853 0.41080646 0.16953849 # 5 oxydiphenylene_pyromellitide_1::C5
0.07442713 0.44627740 0.09777335 # 6 oxydiphenylene_pyromellitide_1::C6
0.15813272 0.40817618 0.07187765 # 7 oxydiphenylene_pyromellitide_1::C7
0.19553908 0.33375668 0.11485832 # 8 oxydiphenylene_pyromellitide_1::C8
0.19778599 0.46079124 0.99329269 # 9 oxydiphenylene_pyromellitide_1::C9
0.05379385 0.52970345 0.03695932 # 10 oxydiphenylene_pyromellitide_1::C10
0.15904000 0.62180504 0.91317325 # 11 oxydiphenylene_pyromellitide_1::C11
0.09222858 0.65814067 0.85577388 # 12 oxydiphenylene_pyromellitide_1::C12
0.11800656 0.72045426 0.78641706 # 13 oxydiphenylene_pyromellitide_1::C13
0.20997173 0.74829197 0.77867905 # 14 oxydiphenylene_pyromellitide_1::C14
0.27431969 0.71406649 0.83967582 # 15 oxydiphenylene_pyromellitide_1::C15
0.24917735 0.65157868 0.90588911 # 16 oxydiphenylene_pyromellitide_1::C16
0.16644194 0.83669363 0.63749614 # 17 oxydiphenylene_pyromellitide_1::C17
0.18692425 0.84656654 0.54350341 # 18 oxydiphenylene_pyromellitide_1::C18
0.11714130 0.86981075 0.48142767 # 19 oxydiphenylene_pyromellitide_1::C19
0.02862880 0.88158081 0.51321691 # 20 oxydiphenylene_pyromellitide_1::C20
0.00891924 0.86865171 0.60537296 # 21 oxydiphenylene_pyromellitide_1::C21
0.07767311 0.84796776 0.66733129 # 22 oxydiphenylene_pyromellitide_1::C22
0.95324725 0.93721355 0.35140143 # 23 oxydiphenylene_pyromellitide_2::C1
0.85256735 0.95721739 0.32508493 # 24 oxydiphenylene_pyromellitide_2::C2
0.79712839 0.93597935 0.39912874 # 25 oxydiphenylene_pyromellitide_2::C3
0.85371302 0.90754988 0.47844813 # 26 oxydiphenylene_pyromellitide_2::C4
0.70419574 0.94097238 0.39655145 # 27 oxydiphenylene_pyromellitide_2::C5
0.66681637 0.97124509 0.31762184 # 28 oxydiphenylene_pyromellitide_2::C6
0.71956464 0.99919488 0.24338066 # 29 oxydiphenylene_pyromellitide_2::C7
0.81555713 0.99058894 0.24350748 # 30 oxydiphenylene_pyromellitide_2::C8
0.65567354 0.03730842 0.16912440 # 31 oxydiphenylene_pyromellitide_2::C9
0.56656443 0.98349102 0.29716293 # 32 oxydiphenylene_pyromellitide_2::C10
0.47146801 0.06472506 0.16615746 # 33 oxydiphenylene_pyromellitide_2::C11
0.39083397 0.04547679 0.21181267 # 34 oxydiphenylene_pyromellitide_2::C12
0.31089983 0.08909849 0.18805996 # 35 oxydiphenylene_pyromellitide_2::C13
0.31061810 0.15278633 0.11795265 # 36 oxydiphenylene_pyromellitide_2::C14
0.38938809 0.16462761 0.06407070 # 37 oxydiphenylene_pyromellitide_2::C15
0.47047130 0.11946813 0.08835907 # 38 oxydiphenylene_pyromellitide_2::C16
0.15502305 0.15698717 0.04813872 # 39 oxydiphenylene_pyromellitide_2::C17
0.07750458 0.20393704 0.01764595 # 40 oxydiphenylene_pyromellitide_2::C18
0.01095522 0.15887645 0.96708432 # 41 oxydiphenylene_pyromellitide_2::C19
0.02369139 0.06818762 0.94204072 # 42 oxydiphenylene_pyromellitide_2::C20
0.10018392 0.01991295 0.97414773 # 43 oxydiphenylene_pyromellitide_2::C21
0.16508343 0.06405973 0.02882926 # 44 oxydiphenylene_pyromellitide_2::C22
0.96841587 0.93038279 0.83373209 # 45 oxydiphenylene_pyromellitide_3::C1
0.88866676 0.91649090 0.76764297 # 46 oxydiphenylene_pyromellitide_3::C2
0.82853194 0.99061645 0.77319591 # 47 oxydiphenylene_pyromellitide_3::C3
0.86583993 0.06024648 0.84359826 # 48 oxydiphenylene_pyromellitide_3::C4
0.74854075 0.99475667 0.72013936 # 49 oxydiphenylene_pyromellitide_3::C5
0.73674873 0.92261095 0.65745990 # 50 oxydiphenylene_pyromellitide_3::C6
0.80045655 0.85186817 0.64978002 # 51 oxydiphenylene_pyromellitide_3::C7
0.87520873 0.84452918 0.70737106 # 52 oxydiphenylene_pyromellitide_3::C8
0.77344365 0.78862684 0.56983068 # 53 oxydiphenylene_pyromellitide_3::C9
0.65971541 0.90823691 0.58613328 # 54 oxydiphenylene_pyromellitide_3::C10
0.63506464 0.78816187 0.44520118 # 55 oxydiphenylene_pyromellitide_3::C11
0.53981625 0.78171687 0.44751943 # 56 oxydiphenylene_pyromellitide_3::C12
0.49507322 0.72278083 0.38621162 # 57 oxydiphenylene_pyromellitide_3::C13
0.54611869 0.67334180 0.32152598 # 58 oxydiphenylene_pyromellitide_3::C14
0.63739838 0.69440220 0.30882381 # 59 oxydiphenylene_pyromellitide_3::C15
0.68287624 0.74912117 0.37242248 # 60 oxydiphenylene_pyromellitide_3::C16
0.50896298 0.60620030 0.16191798 # 61 oxydiphenylene_pyromellitide_3::C17
0.43438064 0.58063680 0.10958846 # 62 oxydiphenylene_pyromellitide_3::C18
0.44060906 0.57800036 0.01516885 # 63 oxydiphenylene_pyromellitide_3::C19
0.52129831 0.59924894 0.97118273 # 64 oxydiphenylene_pyromellitide_3::C20
0.59422725 0.63485047 0.02100032 # 65 oxydiphenylene_pyromellitide_3::C21
0.59041520 0.63514686 0.11704745 # 66 oxydiphenylene_pyromellitide_3::C22
0.47359561 0.51590257 0.81076012 # 67 oxydiphenylene_pyromellitide_4::C1
0.50377851 0.52471291 0.71477220 # 68 oxydiphenylene_pyromellitide_4::C2
0.57346942 0.58968410 0.70804279 # 69 oxydiphenylene_pyromellitide_4::C3
0.59344463 0.63066970 0.80293696 # 70 oxydiphenylene_pyromellitide_4::C4
0.61444041 0.60866755 0.62576644 # 71 oxydiphenylene_pyromellitide_4::C5
0.58093234 0.55900468 0.55186021 # 72 oxydiphenylene_pyromellitide_4::C6
0.51075188 0.49519388 0.56125017 # 73 oxydiphenylene_pyromellitide_4::C7
0.47186200 0.47643513 0.64118833 # 74 oxydiphenylene_pyromellitide_4::C8
0.48835614 0.45278165 0.47114044 # 75 oxydiphenylene_pyromellitide_4::C9
0.61035902 0.56210192 0.45287372 # 76 oxydiphenylene_pyromellitide_4::C10
0.55251503 0.46245659 0.30665200 # 77 oxydiphenylene_pyromellitide_4::C11
0.47558893 0.41927680 0.27420305 # 78 oxydiphenylene_pyromellitide_4::C12
0.46936678 0.39651212 0.18510586 # 79 oxydiphenylene_pyromellitide_4::C13
0.53849356 0.41887141 0.12663034 # 80 oxydiphenylene_pyromellitide_4::C14
0.61778668 0.45966705 0.15793498 # 81 oxydiphenylene_pyromellitide_4::C15
0.62617601 0.47950157 0.24859717 # 82 oxydiphenylene_pyromellitide_4::C16
0.45478666 0.46003080 0.99793825 # 83 oxydiphenylene_pyromellitide_4::C17
0.37209060 0.47211497 0.04629191 # 84 oxydiphenylene_pyromellitide_4::C18
0.29830948 0.51443809 0.00279576 # 85 oxydiphenylene_pyromellitide_4::C19
0.30711508 0.53698105 0.90954762 # 86 oxydiphenylene_pyromellitide_4::C20
0.39348748 0.54649844 0.87353210 # 87 oxydiphenylene_pyromellitide_4::C21
0.46759301 0.50138099 0.91703502 # 88 oxydiphenylene_pyromellitide_4::C22
0.22735309 0.61747532 0.76538726 # 89 oxydiphenylene_pyromellitide_5::C1
0.13235806 0.61305607 0.72293852 # 90 oxydiphenylene_pyromellitide_5::C2
0.07701607 0.55436765 0.77434660 # 91 oxydiphenylene_pyromellitide_5::C3
0.12933655 0.52156609 0.85841726 # 92 oxydiphenylene_pyromellitide_5::C4
0.98928929 0.53156444 0.74719530 # 93 oxydiphenylene_pyromellitide_5::C5
0.96383351 0.56410230 0.66157291 # 94 oxydiphenylene_pyromellitide_5::C6
0.01775835 0.62629797 0.61286322 # 95 oxydiphenylene_pyromellitide_5::C7
0.10209744 0.65412837 0.64328058 # 96 oxydiphenylene_pyromellitide_5::C8
0.96946386 0.65353062 0.52508764 # 97 oxydiphenylene_pyromellitide_5::C9
0.87840844 0.54196618 0.60615437 # 98 oxydiphenylene_pyromellitide_5::C10
0.81812078 0.59356180 0.44241612 # 99 oxydiphenylene_pyromellitide_5::C11
0.75167167 0.52623753 0.44209546 # 100 oxydiphenylene_pyromellitide_5::C12
0.68744220 0.52381712 0.37385686 # 101 oxydiphenylene_pyromellitide_5::C13
0.68490399 0.59351116 0.30802668 # 102 oxydiphenylene_pyromellitide_5::C14
0.75656641 0.65794193 0.30475432 # 103 oxydiphenylene_pyromellitide_5::C15
0.82349376 0.65663439 0.37125958 # 104 oxydiphenylene_pyromellitide_5::C16
0.57653089 0.69223896 0.21098512 # 105 oxydiphenylene_pyromellitide_5::C17
0.64017487 0.75411324 0.17499870 # 106 oxydiphenylene_pyromellitide_5::C18
0.61044260 0.83338600 0.13276002 # 107 oxydiphenylene_pyromellitide_5::C19
0.51790578 0.85091849 0.12498995 # 108 oxydiphenylene_pyromellitide_5::C20
0.45471479 0.79561817 0.16962918 # 109 oxydiphenylene_pyromellitide_5::C21
0.48369479 0.71653410 0.21362328 # 110 oxydiphenylene_pyromellitide_5::C22
0.54438390 0.99989300 0.02136312 # 111 oxydiphenylene_pyromellitide_6::C1
0.47951896 0.06752878 0.97416930 # 112 oxydiphenylene_pyromellitide_6::C2
0.38940978 0.03957833 0.98817820 # 113 oxydiphenylene_pyromellitide_6::C3
0.38835966 0.95397282 0.04832763 # 114 oxydiphenylene_pyromellitide_6::C4
0.31556164 0.08574531 0.95022934 # 115 oxydiphenylene_pyromellitide_6::C5
0.33637034 0.16278929 0.89938785 # 116 oxydiphenylene_pyromellitide_6::C6
0.42616276 0.19328524 0.88768804 # 117 oxydiphenylene_pyromellitide_6::C7
0.50097765 0.14564279 0.92377363 # 118 oxydiphenylene_pyromellitide_6::C8
0.42556660 0.28170889 0.83115350 # 119 oxydiphenylene_pyromellitide_6::C9
0.27047951 0.22692410 0.84929973 # 120 oxydiphenylene_pyromellitide_6::C10
0.29055915 0.37855142 0.74928258 # 121 oxydiphenylene_pyromellitide_6::C11
0.19867919 0.37944343 0.72562771 # 122 oxydiphenylene_pyromellitide_6::C12
0.16433012 0.44941898 0.67188663 # 123 oxydiphenylene_pyromellitide_6::C13
0.22265728 0.51649249 0.63857225 # 124 oxydiphenylene_pyromellitide_6::C14
0.31427429 0.51593177 0.66171030 # 125 oxydiphenylene_pyromellitide_6::C15
0.34830626 0.44753542 0.71839957 # 126 oxydiphenylene_pyromellitide_6::C16
0.19970781 0.55942603 0.48222181 # 127 oxydiphenylene_pyromellitide_6::C17
0.15543743 0.60624912 0.41347241 # 128 oxydiphenylene_pyromellitide_6::C18
0.16790359 0.58107649 0.32286463 # 129 oxydiphenylene_pyromellitide_6::C19
0.22324052 0.50654524 0.30119257 # 130 oxydiphenylene_pyromellitide_6::C20
0.26717097 0.45816540 0.37067976 # 131 oxydiphenylene_pyromellitide_6::C21
0.25612710 0.48516178 0.46135001 # 132 oxydiphenylene_pyromellitide_6::C22
0.09723680 0.21411463 0.32215676 # 133 oxydiphenylene_pyromellitide_1::N1
0.13834078 0.54437450 0.97901421 # 134 oxydiphenylene_pyromellitide_1::N2
0.95078954 0.90651829 0.45031135 # 135 oxydiphenylene_pyromellitide_2::N1
0.55942660 0.03043419 0.20706798 # 136 oxydiphenylene_pyromellitide_2::N2
0.95597005 0.02197717 0.87839216 # 137 oxydiphenylene_pyromellitide_3::N1
0.68739510 0.82797674 0.52704351 # 138 oxydiphenylene_pyromellitide_3::N2
0.52752613 0.58665796 0.86774118 # 139 oxydiphenylene_pyromellitide_4::N1
0.55058317 0.49244770 0.40305722 # 140 oxydiphenylene_pyromellitide_4::N2
0.22606380 0.55769919 0.84893115 # 141 oxydiphenylene_pyromellitide_5::N1
0.88389209 0.59729526 0.51974563 # 142 oxydiphenylene_pyromellitide_5::N2
0.48563327 0.93019844 0.06872703 # 143 oxydiphenylene_pyromellitide_6::N1
0.32687582 0.30113660 0.80682143 # 144 oxydiphenylene_pyromellitide_6::N2
0.24113295 0.81546262 0.70518955 # 145 oxydiphenylene_pyromellitide_1::O1
0.24988644 0.17154560 0.24910465 # 146 oxydiphenylene_pyromellitide_1::O2
0.94892826 0.30333828 0.34436957 # 147 oxydiphenylene_pyromellitide_1::O3
0.27319826 0.43671404 0.94416892 # 148 oxydiphenylene_pyromellitide_1::O4
0.97722791 0.58206008 0.03884880 # 149 oxydiphenylene_pyromellitide_1::O5
0.22632804 0.20843159 0.10017589 # 150 oxydiphenylene_pyromellitide_2::O1
0.02800826 0.94492324 0.29708796 # 151 oxydiphenylene_pyromellitide_2::O2
0.82210556 0.88748105 0.56020362 # 152 oxydiphenylene_pyromellitide_2::O3
0.68067569 0.07156068 0.08727908 # 153 oxydiphenylene_pyromellitide_2::O4
0.49623321 0.96004416 0.35286347 # 154 oxydiphenylene_pyromellitide_2::O5
0.50049958 0.59801411 0.26602129 # 155 oxydiphenylene_pyromellitide_3::O1
0.03732917 0.87053765 0.84955995 # 156 oxydiphenylene_pyromellitide_3::O2
0.82636188 0.14078144 0.86853215 # 157 oxydiphenylene_pyromellitide_3::O3
0.81823569 0.71169624 0.54314025 # 158 oxydiphenylene_pyromellitide_3::O4
0.58363920 0.95973623 0.57622374 # 159 oxydiphenylene_pyromellitide_3::O5
0.52733002 0.39958146 0.03220694 # 160 oxydiphenylene_pyromellitide_4::O1
0.41041699 0.45346186 0.84206200 # 161 oxydiphenylene_pyromellitide_4::O2
0.65867508 0.69328284 0.82399390 # 162 oxydiphenylene_pyromellitide_4::O3
0.42309723 0.38825944 0.45502905 # 163 oxydiphenylene_pyromellitide_4::O4
0.67658030 0.61651681 0.41735333 # 164 oxydiphenylene_pyromellitide_4::O5
0.60632411 0.59529377 0.23947216 # 165 oxydiphenylene_pyromellitide_5::O1
0.29962509 0.66598799 0.73350729 # 166 oxydiphenylene_pyromellitide_5::O2
0.09575131 0.46779629 0.92627614 # 167 oxydiphenylene_pyromellitide_5::O3
0.99900166 0.71585921 0.46308428 # 168 oxydiphenylene_pyromellitide_5::O4
0.81106647 0.48217569 0.62929721 # 169 oxydiphenylene_pyromellitide_5::O5
0.18703431 0.58855330 0.57838721 # 170 oxydiphenylene_pyromellitide_6::O1
0.63672669 0.00174953 0.01999606 # 171 oxydiphenylene_pyromellitide_6::O2
0.31366269 0.90792676 0.07744172 # 172 oxydiphenylene_pyromellitide_6::O3
0.49926908 0.33231309 0.80745907 # 173 oxydiphenylene_pyromellitide_6::O4
0.17812393 0.21840685 0.84402257 # 174 oxydiphenylene_pyromellitide_6::O5
0.95748512 0.43820374 0.18861657 # 175 oxydiphenylene_pyromellitide_1::H1
0.25982209 0.30412542 0.09270407 # 176 oxydiphenylene_pyromellitide_1::H2
0.02105623 0.63866615 0.86414531 # 177 oxydiphenylene_pyromellitide_1::H3
0.06765157 0.74544009 0.73892202 # 178 oxydiphenylene_pyromellitide_1::H4
0.34464651 0.73658344 0.83555017 # 179 oxydiphenylene_pyromellitide_1::H5
0.29997246 0.62676959 0.95391756 # 180 oxydiphenylene_pyromellitide_1::H6
0.25630999 0.83604093 0.51913336 # 181 oxydiphenylene_pyromellitide_1::H7
0.13231179 0.87821401 0.40924788 # 182 oxydiphenylene_pyromellitide_1::H8
0.93915697 0.87468579 0.62870899 # 183 oxydiphenylene_pyromellitide_1::H9
0.06178100 0.84159740 0.73920074 # 184 oxydiphenylene_pyromellitide_1::H10
0.66249743 0.92185723 0.45462247 # 185 oxydiphenylene_pyromellitide_2::H1
0.85747658 0.00896021 0.18523195 # 186 oxydiphenylene_pyromellitide_2::H2
0.39062796 0.99563059 0.26632716 # 187 oxydiphenylene_pyromellitide_2::H3
0.24836019 0.07339456 0.22429858 # 188 oxydiphenylene_pyromellitide_2::H4
0.38760543 0.20868070 0.00432454 # 189 oxydiphenylene_pyromellitide_2::H5
0.53173937 0.12742598 0.04720210 # 190 oxydiphenylene_pyromellitide_2::H6
0.06972033 0.27630927 0.03270968 # 191 oxydiphenylene_pyromellitide_2::H7
0.94877637 0.19433974 0.94783001 # 192 oxydiphenylene_pyromellitide_2::H8
0.10913663 0.94840460 0.95633175 # 193 oxydiphenylene_pyromellitide_2::H9
0.22271817 0.02594223 0.05656580 # 194 oxydiphenylene_pyromellitide_2::H10
0.69932377 0.04994449 0.72679173 # 195 oxydiphenylene_pyromellitide_3::H1
0.92069043 0.78620812 0.70524824 # 196 oxydiphenylene_pyromellitide_3::H2
0.50065409 0.82200364 0.49608166 # 197 oxydiphenylene_pyromellitide_3::H3
0.42132399 0.71525455 0.38895686 # 198 oxydiphenylene_pyromellitide_3::H4
0.67280848 0.67035431 0.24869109 # 199 oxydiphenylene_pyromellitide_3::H5
0.75542146 0.76238239 0.36454999 # 200 oxydiphenylene_pyromellitide_3::H6
0.37062095 0.56192348 0.14290457 # 201 oxydiphenylene_pyromellitide_3::H7
0.38236195 0.56048175 0.97591120 # 202 oxydiphenylene_pyromellitide_3::H8
0.65345127 0.66245570 0.98590310 # 203 oxydiphenylene_pyromellitide_3::H9
0.64988081 0.65515963 0.15564495 # 204 oxydiphenylene_pyromellitide_3::H10
0.66882589 0.65834923 0.61909458 # 205 oxydiphenylene_pyromellitide_4::H1
0.41886533 0.42518746 0.64707775 # 206 oxydiphenylene_pyromellitide_4::H2
0.41968923 0.40393402 0.32019105 # 207 oxydiphenylene_pyromellitide_4::H3
0.40962258 0.36026624 0.16000508 # 208 oxydiphenylene_pyromellitide_4::H4
0.67278404 0.47620253 0.11075832 # 209 oxydiphenylene_pyromellitide_4::H5
0.68969290 0.50461018 0.27441463 # 210 oxydiphenylene_pyromellitide_4::H6
0.36595754 0.44943270 0.11660993 # 211 oxydiphenylene_pyromellitide_4::H7
0.23739588 0.53274056 0.04108097 # 212 oxydiphenylene_pyromellitide_4::H8
0.40434901 0.58844996 0.81290499 # 213 oxydiphenylene_pyromellitide_4::H9
0.53508387 0.49734106 0.88516463 # 214 oxydiphenylene_pyromellitide_4::H10
0.94343184 0.49190173 0.79019793 # 215 oxydiphenylene_pyromellitide_5::H1
0.14227523 0.70484667 0.60694060 # 216 oxydiphenylene_pyromellitide_5::H2
0.75039227 0.47510837 0.49591804 # 217 oxydiphenylene_pyromellitide_5::H3
0.64029779 0.46731145 0.37011248 # 218 oxydiphenylene_pyromellitide_5::H4
0.75971216 0.70812328 0.25087074 # 219 oxydiphenylene_pyromellitide_5::H5
0.88054163 0.70398918 0.36740522 # 220 oxydiphenylene_pyromellitide_5::H6
0.71207862 0.74008843 0.17942355 # 221 oxydiphenylene_pyromellitide_5::H7
0.65968623 0.88175453 0.10583222 # 222 oxydiphenylene_pyromellitide_5::H8
0.38292669 0.81440817 0.17025107 # 223 oxydiphenylene_pyromellitide_5::H9
0.43465065 0.67434363 0.25008700 # 224 oxydiphenylene_pyromellitide_5::H10
0.24618013 0.06276189 0.95939054 # 225 oxydiphenylene_pyromellitide_6::H1
0.57119881 0.16789381 0.91315150 # 226 oxydiphenylene_pyromellitide_6::H2
0.15400395 0.32471501 0.74846145 # 227 oxydiphenylene_pyromellitide_6::H3
0.09185392 0.45222741 0.65643136 # 228 oxydiphenylene_pyromellitide_6::H4
0.35955361 0.56869356 0.63519456 # 229 oxydiphenylene_pyromellitide_6::H5
0.41932768 0.44826595 0.73870976 # 230 oxydiphenylene_pyromellitide_6::H6
0.11046836 0.66244079 0.43048235 # 231 oxydiphenylene_pyromellitide_6::H7
0.13495107 0.61973751 0.26905386 # 232 oxydiphenylene_pyromellitide_6::H8
0.30954529 0.39946494 0.35417990 # 233 oxydiphenylene_pyromellitide_6::H9
0.29150614 0.44872791 0.51565333 # 234 oxydiphenylene_pyromellitide_6::H10
0.09371367 0.16669970 0.37702158 # 235 H_head
0.23202211 0.48617320 0.23032158 # 236 H_tail