Optical_PMDA6FPDA_6_geomfrom990 1.0 15.36200766 0.00000000 0.00000000 0.00000000 15.36200766 0.00000000 0.00000000 0.00000000 15.36200766 C H N O F 150 62 12 24 36 Direct 0.39340963 0.97863442 0.79655900 # 1 Untitled_1::C1 0.43915227 0.95907573 0.72028967 # 2 Untitled_1::C2 0.40155191 0.91152871 0.65318985 # 3 Untitled_1::C3 0.31082693 0.94352026 0.81413273 # 4 Untitled_1::C4 0.28009209 0.88280388 0.75301280 # 5 Untitled_1::C5 0.32345088 0.87140456 0.67426448 # 6 Untitled_1::C6 0.45644491 0.02508628 0.85541544 # 7 Untitled_1::C7 0.53351156 0.97704227 0.73452715 # 8 Untitled_1::C8 0.28301294 0.80008311 0.62451467 # 9 Untitled_1::C9 0.21124999 0.81276292 0.75783197 # 10 Untitled_1::C10 0.19421793 0.66984299 0.66976013 # 11 Untitled_1::C11 0.21638657 0.62850625 0.59145706 # 12 Untitled_1::C12 0.19837900 0.54149747 0.57753717 # 13 Untitled_1::C13 0.15018541 0.61928348 0.73260741 # 14 Untitled_1::C14 0.12958030 0.53121314 0.71592752 # 15 Untitled_1::C15 0.15428248 0.48934241 0.63816021 # 16 Untitled_1::C16 0.12601554 0.40040051 0.60173963 # 17 Untitled_1::C17 0.10857867 0.31083597 0.65331847 # 18 Untitled_1::C18 0.13308799 0.32365415 0.74590992 # 19 Untitled_1::C19 0.08047420 0.29970415 0.81218668 # 20 Untitled_1::C20 0.03123095 0.24547807 0.63489234 # 21 Untitled_1::C21 0.97894113 0.22781700 0.71511682 # 22 Untitled_1::C22 0.00011727 0.25505636 0.79578063 # 23 Untitled_1::C23 0.06511512 0.42272211 0.52375515 # 24 Untitled_1::C25 0.18237346 0.31891918 0.58776692 # 25 Untitled_1::C26 0.74650510 0.18962306 0.64002138 # 26 Untitled_2::C1 0.78986768 0.26860404 0.62749121 # 27 Untitled_2::C2 0.82570863 0.29117143 0.54683324 # 28 Untitled_2::C3 0.74413938 0.12393859 0.57792892 # 29 Untitled_2::C4 0.78483600 0.14483452 0.49952306 # 30 Untitled_2::C5 0.82167277 0.22641655 0.48272753 # 31 Untitled_2::C6 0.70592865 0.19108822 0.72749306 # 32 Untitled_2::C7 0.79477748 0.31303618 0.71432239 # 33 Untitled_2::C8 0.85282516 0.22643084 0.39002940 # 34 Untitled_2::C9 0.79512400 0.08929556 0.42127946 # 35 Untitled_2::C10 0.85120322 0.11094895 0.26981740 # 36 Untitled_2::C11 0.91857367 0.14381160 0.21755839 # 37 Untitled_2::C12 0.92848711 0.11453928 0.13182017 # 38 Untitled_2::C13 0.79653787 0.04729655 0.23455500 # 39 Untitled_2::C14 0.80549412 0.02106760 0.14854081 # 40 Untitled_2::C15 0.87079635 0.05377369 0.09462025 # 41 Untitled_2::C16 0.87559918 0.01834992 0.00002772 # 42 Untitled_2::C17 0.78438275 0.00740963 0.95694128 # 43 Untitled_2::C18 0.71839765 0.06700021 0.97681898 # 44 Untitled_2::C19 0.63771424 0.06613955 0.93507702 # 45 Untitled_2::C20 0.76541487 0.94523938 0.89246953 # 46 Untitled_2::C21 0.68581767 0.94515623 0.84867461 # 47 Untitled_2::C22 0.62144855 0.00704781 0.86800200 # 48 Untitled_2::C23 0.92668824 0.08220988 0.94057006 # 49 Untitled_2::C25 0.92765897 0.93060962 0.00196617 # 50 Untitled_2::C26 0.53254507 0.73968312 0.41229425 # 51 Untitled_3::C1 0.53411875 0.76698919 0.49850187 # 52 Untitled_3::C2 0.55533155 0.85376646 0.51982275 # 53 Untitled_3::C3 0.53728953 0.79662189 0.34373572 # 54 Untitled_3::C4 0.54556839 0.88293691 0.36499520 # 55 Untitled_3::C5 0.56064803 0.91206364 0.44940821 # 56 Untitled_3::C6 0.51636591 0.64564323 0.40632874 # 57 Untitled_3::C7 0.49863732 0.69144176 0.54919491 # 58 Untitled_3::C8 0.57674831 0.00901709 0.44138882 # 59 Untitled_3::C9 0.53912692 0.95625620 0.30517469 # 60 Untitled_3::C10 0.59161736 0.10751434 0.30349189 # 61 Untitled_3::C11 0.60107949 0.18982984 0.34161379 # 62 Untitled_3::C12 0.62489116 0.26127656 0.29019771 # 63 Untitled_3::C13 0.60803409 0.09918977 0.21409972 # 64 Untitled_3::C14 0.62952449 0.17078406 0.16403479 # 65 Untitled_3::C15 0.63864791 0.25308607 0.19997449 # 66 Untitled_3::C16 0.65330980 0.33142643 0.13776719 # 67 Untitled_3::C17 0.67953333 0.30878291 0.04155309 # 68 Untitled_3::C18 0.61661889 0.28219910 0.98056915 # 69 Untitled_3::C19 0.63666282 0.26806829 0.89318894 # 70 Untitled_3::C20 0.76448764 0.31980256 0.00894921 # 71 Untitled_3::C21 0.78455427 0.30788036 0.92116140 # 72 Untitled_3::C22 0.72117826 0.28094166 0.86188517 # 73 Untitled_3::C23 0.56192687 0.37731207 0.13548423 # 74 Untitled_3::C25 0.72640951 0.39056418 0.17775482 # 75 Untitled_3::C26 0.38862931 0.88438481 0.02759738 # 76 Untitled_4::C1 0.30425305 0.85034666 0.03145079 # 77 Untitled_4::C2 0.24065528 0.88787401 0.08523151 # 78 Untitled_4::C3 0.41204144 0.96250575 0.06619279 # 79 Untitled_4::C4 0.34798365 0.00084326 0.11700469 # 80 Untitled_4::C5 0.26655159 0.96245133 0.13116454 # 81 Untitled_4::C6 0.44325876 0.82627242 0.97073612 # 82 Untitled_4::C7 0.30080165 0.77259671 0.97139489 # 83 Untitled_4::C8 0.22460083 0.01048834 0.20550599 # 84 Untitled_4::C9 0.35601856 0.08053702 0.17085747 # 85 Untitled_4::C10 0.28623384 0.12804112 0.30670882 # 86 Untitled_4::C11 0.29965486 0.08354239 0.38481099 # 87 Untitled_4::C12 0.31961381 0.13051675 0.45935829 # 88 Untitled_4::C13 0.28967696 0.21897945 0.30734654 # 89 Untitled_4::C14 0.30903556 0.26343056 0.38426779 # 90 Untitled_4::C15 0.32692286 0.22150715 0.46389251 # 91 Untitled_4::C16 0.35037650 0.27510803 0.54688941 # 92 Untitled_4::C17 0.38338002 0.36785097 0.52650675 # 93 Untitled_4::C18 0.44888629 0.38169766 0.46415474 # 94 Untitled_4::C19 0.48769300 0.46283954 0.45397149 # 95 Untitled_4::C20 0.35977542 0.43874684 0.57820102 # 96 Untitled_4::C21 0.39606194 0.52089874 0.56720081 # 97 Untitled_4::C22 0.46022999 0.53401817 0.50489350 # 98 Untitled_4::C23 0.27188068 0.27765744 0.61349006 # 99 Untitled_4::C25 0.43082834 0.23230863 0.59739869 # 100 Untitled_4::C26 0.13343677 0.69778518 0.35957350 # 101 Untitled_5::C1 0.10544966 0.62934243 0.30630260 # 102 Untitled_5::C2 0.02602401 0.58722772 0.32022977 # 103 Untitled_5::C3 0.08834126 0.72541543 0.43287741 # 104 Untitled_5::C4 0.01158104 0.68031260 0.44867955 # 105 Untitled_5::C5 0.97991430 0.61560986 0.39333896 # 106 Untitled_5::C6 0.21892017 0.72916711 0.32867208 # 107 Untitled_5::C7 0.17642792 0.61074302 0.24203467 # 108 Untitled_5::C8 0.89650786 0.58301180 0.43085649 # 109 Untitled_5::C9 0.95355288 0.68745777 0.52521679 # 110 Untitled_5::C10 0.81193172 0.61730160 0.56897548 # 111 Untitled_5::C11 0.73837119 0.56886995 0.54496854 # 112 Untitled_5::C12 0.67430876 0.54909140 0.60619195 # 113 Untitled_5::C13 0.81408697 0.65236671 0.65325062 # 114 Untitled_5::C14 0.74924345 0.63249542 0.71316532 # 115 Untitled_5::C15 0.67996743 0.57608876 0.69338446 # 116 Untitled_5::C16 0.62066387 0.53803248 0.76656092 # 117 Untitled_5::C17 0.54352850 0.59515314 0.79687196 # 118 Untitled_5::C18 0.54246749 0.68286286 0.77501540 # 119 Untitled_5::C19 0.47972624 0.73811525 0.80931627 # 120 Untitled_5::C20 0.47675978 0.56341987 0.85106707 # 121 Untitled_5::C21 0.41590729 0.61909194 0.88901750 # 122 Untitled_5::C22 0.42030986 0.70809824 0.87131224 # 123 Untitled_5::C23 0.58363714 0.44936252 0.73481924 # 124 Untitled_5::C25 0.67985651 0.52416881 0.84858645 # 125 Untitled_5::C26 0.99599229 0.01666040 0.56114553 # 126 Untitled_6::C1 0.02418997 0.05294346 0.48248605 # 127 Untitled_6::C2 0.01737233 0.01004973 0.40299547 # 128 Untitled_6::C3 0.94302857 0.94235612 0.56269061 # 129 Untitled_6::C4 0.92417307 0.90665914 0.48093761 # 130 Untitled_6::C5 0.96695038 0.93494502 0.40563793 # 131 Untitled_6::C6 0.02555118 0.07801214 0.63119598 # 132 Untitled_6::C7 0.04329034 0.14614888 0.49762671 # 133 Untitled_6::C8 0.93828618 0.88063066 0.33116899 # 134 Untitled_6::C9 0.85357445 0.84537046 0.45260749 # 135 Untitled_6::C10 0.80204288 0.79552926 0.30295669 # 136 Untitled_6::C11 0.79676635 0.82804290 0.21802175 # 137 Untitled_6::C12 0.73013963 0.80355684 0.16213603 # 138 Untitled_6::C13 0.74332277 0.73002422 0.32664747 # 139 Untitled_6::C14 0.67824531 0.70380413 0.26846911 # 140 Untitled_6::C15 0.66620902 0.74376434 0.18736979 # 141 Untitled_6::C16 0.59393783 0.71359460 0.12283944 # 142 Untitled_6::C17 0.50028108 0.69475916 0.15855305 # 143 Untitled_6::C18 0.44918161 0.76688920 0.18054450 # 144 Untitled_6::C19 0.36497478 0.75950205 0.21115414 # 145 Untitled_6::C20 0.45867294 0.61367279 0.16215497 # 146 Untitled_6::C21 0.37322197 0.60457782 0.19215030 # 147 Untitled_6::C22 0.32633817 0.67767896 0.21935638 # 148 Untitled_6::C23 0.57859161 0.78280771 0.04791731 # 149 Untitled_6::C25 0.63208631 0.62982982 0.08338326 # 150 Untitled_6::C26 0.43385506 0.89828005 0.59169788 # 151 Untitled_1::H1 0.27628467 0.95776100 0.87442785 # 152 Untitled_1::H2 0.21933413 0.51399760 0.51600157 # 153 Untitled_1::H3 0.25031800 0.66464572 0.54112833 # 154 Untitled_1::H4 0.13070629 0.64802839 0.79452166 # 155 Untitled_1::H5 0.09244594 0.49635280 0.76529232 # 156 Untitled_1::H6 0.09980254 0.31379582 0.87922895 # 157 Untitled_1::H7 0.19308915 0.35797232 0.76058272 # 158 Untitled_1::H8 0.98668917 0.27739613 0.58939313 # 159 Untitled_1::H9 0.91930339 0.19066701 0.70506595 # 160 Untitled_1::H10 0.85492158 0.35463076 0.53478770 # 161 Untitled_2::H1 0.71176819 0.06194051 0.58994948 # 162 Untitled_2::H2 0.98265897 0.14123667 0.09465154 # 163 Untitled_2::H3 0.96310826 0.19272910 0.24314805 # 164 Untitled_2::H4 0.74593607 0.01804851 0.27400255 # 165 Untitled_2::H5 0.75884378 0.97442601 0.12274283 # 166 Untitled_2::H6 0.58857104 0.11382625 0.95240469 # 167 Untitled_2::H7 0.73119695 0.11749118 0.02481012 # 168 Untitled_2::H8 0.81290612 0.89603032 0.87395431 # 169 Untitled_2::H9 0.67488243 0.89656218 0.79842113 # 170 Untitled_2::H10 0.56694543 0.87604909 0.58625254 # 171 Untitled_3::H1 0.53132486 0.77434892 0.27791357 # 172 Untitled_3::H2 0.63143758 0.32411723 0.32222232 # 173 Untitled_3::H3 0.59034757 0.19860037 0.41112579 # 174 Untitled_3::H4 0.60345599 0.03671608 0.18184559 # 175 Untitled_3::H5 0.63829753 0.16146553 0.09456976 # 176 Untitled_3::H6 0.58517392 0.24717887 0.84944722 # 177 Untitled_3::H7 0.54918539 0.27202799 0.99986754 # 178 Untitled_3::H8 0.81796607 0.33894310 0.05098926 # 179 Untitled_3::H9 0.85053513 0.32064672 0.89898765 # 180 Untitled_3::H10 0.17576383 0.85981225 0.09203481 # 181 Untitled_4::H1 0.47629525 0.99122929 0.05975485 # 182 Untitled_4::H2 0.24556344 0.02302861 0.57293856 # 183 Untitled_4::H3 0.29797907 0.01253599 0.38799712 # 184 Untitled_4::H4 0.27911789 0.25557299 0.24742110 # 185 Untitled_4::H5 0.31064480 0.33432605 0.38229731 # 186 Untitled_4::H6 0.53815338 0.47097490 0.40512790 # 187 Untitled_4::H7 0.47134447 0.32843725 0.42297444 # 188 Untitled_4::H8 0.31312646 0.43252581 0.63074087 # 189 Untitled_4::H9 0.37568475 0.57405375 0.60906368 # 190 Untitled_4::H10 0.00280679 0.53432712 0.27893136 # 191 Untitled_5::H1 0.11273879 0.77656293 0.47558547 # 192 Untitled_5::H2 0.62075058 0.50869163 0.58367804 # 193 Untitled_5::H3 0.73246470 0.54293413 0.47941848 # 194 Untitled_5::H4 0.86761105 0.69379621 0.67328279 # 195 Untitled_5::H5 0.75650427 0.66004980 0.77791164 # 196 Untitled_5::H6 0.48014121 0.80615190 0.79061027 # 197 Untitled_5::H7 0.59113979 0.70951208 0.73089955 # 198 Untitled_5::H8 0.47391033 0.49512532 0.86916744 # 199 Untitled_5::H9 0.36897767 0.59379839 0.93586148 # 200 Untitled_5::H10 0.04424639 0.03518111 0.34228492 # 201 Untitled_6::H1 0.91481671 0.91646939 0.62239091 # 202 Untitled_6::H2 0.73030751 0.83161696 0.09720882 # 203 Untitled_6::H3 0.84540976 0.87311959 0.19463878 # 204 Untitled_6::H4 0.74633236 0.70034938 0.39075649 # 205 Untitled_6::H5 0.63451112 0.65157495 0.28779060 # 206 Untitled_6::H6 0.33005000 0.81766815 0.22995400 # 207 Untitled_6::H7 0.47579128 0.83223406 0.17639597 # 208 Untitled_6::H8 0.49209867 0.55457465 0.14362515 # 209 Untitled_6::H9 0.34431438 0.54014809 0.19545640 # 210 Untitled_6::H10 0.95656029 0.24111877 0.84986640 # 211 H_head 0.15664397 0.13383075 0.81308126 # 212 H_tail 0.54151720 0.00855705 0.82004018 # 213 Untitled_1::N1 0.22358129 0.75790304 0.68202740 # 214 Untitled_1::N2 0.74177241 0.26310489 0.77243173 # 215 Untitled_2::N1 0.83635765 0.14026930 0.35704014 # 216 Untitled_2::N2 0.49558447 0.61829056 0.49066981 # 217 Untitled_3::N1 0.56904791 0.02995625 0.35003344 # 218 Untitled_3::N2 0.38088722 0.77353427 0.92507146 # 219 Untitled_4::N1 0.28209441 0.07998650 0.22706011 # 220 Untitled_4::N2 0.24326843 0.67268842 0.25937944 # 221 Untitled_5::N1 0.88252298 0.63031930 0.51019018 # 222 Untitled_5::N2 0.04737534 0.15904414 0.58975025 # 223 Untitled_6::N1 0.86486266 0.83230145 0.36115755 # 224 Untitled_6::N2 0.59366070 0.96004685 0.68509151 # 225 Untitled_1::O1 0.44129141 0.06788282 0.92032066 # 226 Untitled_1::O2 0.15628974 0.80102611 0.81337342 # 227 Untitled_1::O3 0.30015240 0.78157824 0.54901709 # 228 Untitled_1::O4 0.83978413 0.37547363 0.73323223 # 229 Untitled_2::O1 0.64978934 0.14217850 0.75470167 # 230 Untitled_2::O2 0.77310019 0.01280937 0.41440785 # 231 Untitled_2::O3 0.88423358 0.28622865 0.34901154 # 232 Untitled_2::O4 0.46808342 0.69174449 0.62221258 # 233 Untitled_3::O1 0.51853023 0.59973718 0.34134233 # 234 Untitled_3::O2 0.50849501 0.95414461 0.23152311 # 235 Untitled_3::O3 0.59083832 0.06215957 0.49823656 # 236 Untitled_3::O4 0.24289504 0.71931780 0.96186076 # 237 Untitled_4::O1 0.49958110 0.76494431 0.01073067 # 238 Untitled_4::O2 0.41259591 0.13595495 0.17055137 # 239 Untitled_4::O3 0.15728931 0.99372203 0.24401185 # 240 Untitled_4::O4 0.17925531 0.55370569 0.18692482 # 241 Untitled_5::O1 0.26092934 0.79024286 0.35739315 # 242 Untitled_5::O2 0.96640952 0.73304441 0.58918928 # 243 Untitled_5::O3 0.84936075 0.52658493 0.40107725 # 244 Untitled_5::O4 0.04468095 0.20109235 0.44047969 # 245 Untitled_6::O1 0.03185109 0.06390671 0.70914934 # 246 Untitled_6::O2 0.79469503 0.81511013 0.49644763 # 247 Untitled_6::O3 0.97126314 0.87632473 0.25911686 # 248 Untitled_6::O4 0.19351728 0.99170699 0.58465200 # 249 Untitled_1::F1 0.33547294 0.07914358 0.53149984 # 250 Untitled_1::F2 0.20687295 0.13104607 0.84826726 # 251 Untitled_1::F3 0.11036086 0.44891064 0.45160942 # 252 Untitled_1::F4 0.01093354 0.36005143 0.49518163 # 253 Untitled_1::F5 0.01226571 0.49012929 0.54847594 # 254 Untitled_1::F6 0.95598085 0.90554662 0.92160009 # 255 Untitled_2::F1 0.99902489 0.93584060 0.05383529 # 256 Untitled_2::F2 0.87711259 0.86488822 0.03336537 # 257 Untitled_2::F3 0.01433324 0.08286023 0.95538996 # 258 Untitled_2::F4 0.91540478 0.06519694 0.85477008 # 259 Untitled_2::F5 0.89772815 0.16526542 0.95420293 # 260 Untitled_2::F6 0.75394269 0.45450928 0.12336171 # 261 Untitled_3::F1 0.70405760 0.43027075 0.25376015 # 262 Untitled_3::F2 0.79699629 0.33971847 0.19566658 # 263 Untitled_3::F3 0.54268418 0.42015214 0.21074607 # 264 Untitled_3::F4 0.55356861 0.43499884 0.06913492 # 265 Untitled_3::F5 0.49701810 0.31743323 0.12472429 # 266 Untitled_3::F6 0.47231390 0.29135830 0.64854496 # 267 Untitled_4::F1 0.41154562 0.16445413 0.65037540 # 268 Untitled_4::F2 0.49001512 0.20380845 0.53806673 # 269 Untitled_4::F3 0.24707873 0.19192114 0.62939703 # 270 Untitled_4::F4 0.30218117 0.30825927 0.69201163 # 271 Untitled_4::F5 0.16596627 0.28328656 0.50685481 # 272 Untitled_4::F6 0.64118422 0.47490950 0.91069445 # 273 Untitled_5::F1 0.75667911 0.48579899 0.82920780 # 274 Untitled_5::F2 0.69870358 0.60237119 0.88588985 # 275 Untitled_5::F3 0.64471266 0.39784207 0.69612442 # 276 Untitled_5::F4 0.54633371 0.39944655 0.79761105 # 277 Untitled_5::F5 0.52052926 0.46393326 0.67475298 # 278 Untitled_5::F6 0.58205678 0.59903684 0.01749427 # 279 Untitled_6::F1 0.71458038 0.63942513 0.05354169 # 280 Untitled_6::F2 0.63550457 0.56829235 0.14717380 # 281 Untitled_6::F3 0.64281245 0.78021991 0.98539027 # 282 Untitled_6::F4 0.49573008 0.87686594 0.91694497 # 283 Untitled_6::F5 0.58069295 0.86690398 0.08006169 # 284 Untitled_6::F6